From mikiya.fujii ＠ gmail.com Fri Jun 1 16:52:05 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Fri, 1 Jun 2012 16:52:05 +0900 Subject: [Molds-dev] does it reach ktns and MF? Message-ID: Test of molds-dev for ktns and MF. From mikiya.fujii ＠ gmail.com Mon Jun 4 23:14:38 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Mon, 4 Jun 2012 23:14:38 +0900 Subject: [Molds-dev] Lapack and Blas on multi-threads. Message-ID: Dear ktns MolDS is designed with the premise that Lapack and Blas run with multi-threads anytime. So, calling wrapper of Lapack (and Blas also) from some threads simultaneously is forbidden. I added above statements to the wiki. http://sourceforge.jp/projects/molds/wiki/dev Do not hesitate to ask me about this if you have any question. Mikiya From mikiya.fujii ＠ gmail.com Tue Jun 5 09:23:17 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Tue, 5 Jun 2012 09:23:17 +0900 Subject: [Molds-dev] Lapack and Blas on multi-threads. In-Reply-To: References: Message-ID: Dear ktns, Unfortunately, mkl_malloc that is a method to malloc arrays for MKL-library is used in MolDS_MolDS_wrappersLapack sometimes. So it is needed to modify this wrapper directory for using GNU-Lapack. This message is based on Rev. 699. Mikiya 2012/6/4 Mikiya Fujii : > Dear ktns > > MolDS is designed with the premise that Lapack and Blas run with > multi-threads anytime. > So, calling wrapper of Lapack (and Blas also) from some threads > simultaneously is forbidden. > > I added above statements to the wiki. > http://sourceforge.jp/projects/molds/wiki/dev > > Do not hesitate to ask me about this if you have any question. > Mikiya From mikiya.fujii ＠ gmail.com Thu Jun 7 09:39:27 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Thu, 7 Jun 2012 09:39:27 +0900 Subject: [Molds-dev] Compile with g++ Message-ID: Dear ktns, I committed modifications for #28645 (Link with LAPACK), which is rev. 724. So you can use src/Makefile_GNU so as to compile MolDS with g++ and OpneBLAS. See REQUIREMENTS and COMPILE in "doc/Readme.txt" for the detail. Do not hesitate to ask me anything. Mikiya From ktns.87 ＠ gmail.com Fri Jun 8 22:47:37 2012 From: ktns.87 ＠ gmail.com (Katsuhiko Nishimra) Date: Fri, 8 Jun 2012 22:47:37 +0900 Subject: [Molds-dev] -liomp5 option with gcc Message-ID: Dear Mr. Fujii, I have noticed gcc can't link an executable with -liomp5. I guess this library is Intel OpenMP related, and is unnecessary for gcc. I have checked that gcc works well without the option. Can I commit the Makefile_GNU file without -liomp5 on trunk? -- Katsuhiko Nishimra ktns.87 ＠ gmail.com From mikiya.fujii ＠ gmail.com Mon Jun 11 19:06:55 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Mon, 11 Jun 2012 19:06:55 +0900 Subject: [Molds-dev] -liomp5 option with gcc In-Reply-To: References: Message-ID: Dear ktns, Yes. Commit it. Thx. Mikiya 2012/6/8 Katsuhiko Nishimra : > Dear Mr. Fujii, > > I have noticed gcc can't link an executable with -liomp5. > I guess this library is Intel OpenMP related, and is unnecessary for gcc. > I have checked that gcc works well without the option. > > Can I commit the Makefile_GNU file without -liomp5 on trunk? > > -- > Katsuhiko Nishimra > > ktns.87 ＠ gmail.com > > _______________________________________________ > MolDS-dev mailing list > MolDS-dev ＠ lists.sourceforge.jp > http://lists.sourceforge.jp/mailman/listinfo/molds-dev From ktns.87 ＠ gmail.com Mon Jun 11 19:35:08 2012 From: ktns.87 ＠ gmail.com (Katsuhiko Nishimra) Date: Mon, 11 Jun 2012 19:35:08 +0900 Subject: [Molds-dev] Dsysv enconters error Message-ID: Dear project members, I encountered an error in wrappers::Lapack::Dsysv. Attached files are the input file invoking the error and the output file. -- Katsuhiko Nishimra ktns.87 ＠ gmail.com From ktns.87 ＠ gmail.com Mon Jun 11 19:53:26 2012 From: ktns.87 ＠ gmail.com (Katsuhiko Nishimra) Date: Mon, 11 Jun 2012 19:53:26 +0900 Subject: [Molds-dev] Dsysv enconters error Message-ID: <20120611105326.GA6344@student7.tcl.t.u-tokyo.ac.jp> Dear project members, The mailing list system eliminated attached files from previous message, so I resend the files. 2012/6/11 Katsuhiko Nishimra : > Dear project members, > > I encountered an error in wrappers::Lapack::Dsysv. > Attached files are the input file invoking the error and the output > file. > > -- > Katsuhiko Nishimra > > ktns.87 ＠ gmail.com -------------- next part -------------- THEORY pm3-d THEORY_END MEMORY limit_heap 20000 MEMORY_END SCF max_iter 200 rms_density 1e-6 damping_thresh 0.001 damping_weight 0.95 diis_start_error 0.001 diis_end_error 0.0 diis_num_error_vect 5 SCF_END OPTIMIZATION method conjugate_gradient total_steps 10000 electronic_state 0 max_gradient 0.00045 rms_gradient 0.00030 dt 50 OPTIMIZATION_END GEOMETRY C 0.54011 3.76372 20.27863 C 3.65918 0.97866 20.06359 C 3.06085 2.19840 20.13443 C 2.43512 2.75750 18.96850 C 1.21682 3.48598 19.03504 C 0.48452 3.66984 17.84537 C 2.38196 -2.99909 19.83147 C 3.25405 -1.95376 19.90715 C 3.51488 -1.15547 18.74641 C 3.68119 0.26131 18.82004 C 3.52819 1.01246 17.63966 C 2.87408 2.28586 17.71175 C 2.33953 2.83531 16.51139 C 1.11460 3.51648 16.57782 C 0.35480 3.69917 15.37406 C -1.77174 -3.50368 19.58611 C -0.45244 -3.84949 19.66512 C 0.38248 -3.75202 18.50922 C 1.74458 -3.31271 18.58818 C 2.36429 -2.85471 17.41152 C 3.25568 -1.73763 17.48995 C 3.53618 -1.01468 16.28990 C 3.64952 0.38016 16.36413 C 3.50937 1.15067 15.16341 C 2.81928 2.38690 15.23405 C 2.27489 2.93596 14.05053 C 1.00239 3.58930 14.11649 C 0.24162 3.72207 12.92744 C -4.00309 0.03409 19.34597 C -3.75905 -1.31204 19.41888 C -3.30627 -2.01542 18.26574 C -2.32343 -3.06203 18.34458 C -1.63761 -3.41747 17.16987 C -0.25056 -3.75250 17.25170 C 0.52807 -3.70215 16.05145 C 1.84255 -3.22373 16.13084 C 2.49036 -2.77667 14.93559 C 3.33271 -1.63344 15.01266 C 3.60592 -0.90644 13.83398 C 3.67362 0.52097 13.90692 C 3.47344 1.27310 12.71620 C 2.74631 2.48166 12.78673 C 2.16984 3.00920 11.58644 C 0.89268 3.61307 11.65405 C 0.12998 3.74142 10.46360 C -1.57691 3.41613 19.15775 C -2.76061 2.67954 19.21987 C -3.25269 2.05727 18.05911 C -3.82217 0.72735 18.11545 C -3.84163 -0.03392 16.93534 C -3.56117 -1.43056 17.00999 C -3.18037 -2.10973 15.80630 C -2.18938 -3.09808 15.88555 C -1.50870 -3.49277 14.69414 C -0.11361 -3.77653 14.77447 C 0.66358 -3.71264 13.59927 C 1.98764 -3.18016 13.67817 C 2.59297 -2.68094 12.48758 C 3.38936 -1.51971 12.56446 C 3.63596 -0.77353 11.36826 C 3.65218 0.64217 11.44160 C 3.44849 1.39149 10.25609 C 2.67182 2.58814 10.32550 C 2.07871 3.08510 9.13617 C 0.77946 3.64919 9.20364 C 0.00750 3.73778 8.00443 C -0.94660 3.60999 17.90271 C -1.66986 3.35440 16.71756 C -2.81906 2.53673 16.79369 C -3.28870 1.92512 15.58231 C -3.77725 0.60972 15.65062 C -3.84371 -0.16489 14.46063 C -3.51422 -1.55457 14.53402 C -3.11917 -2.22400 13.35785 C -2.08006 -3.19861 13.43625 C -1.36788 -3.53485 12.24436 C 0.01949 -3.76974 12.32474 C 0.80343 -3.68124 11.13273 C 2.09978 -3.10458 11.21168 C 2.69703 -2.60216 10.03083 C 3.46188 -1.39879 10.10682 C 3.66717 -0.64623 8.91847 C 3.63654 0.76706 8.99172 C 3.39833 1.51150 7.79528 C 2.58902 2.67047 7.86520 C 1.98733 3.15986 6.67389 C 0.66321 3.68121 6.74067 C -0.10615 3.74370 5.55047 C -1.05163 3.59069 15.43966 C -1.77868 3.33672 14.25169 C -2.91163 2.46317 14.31877 C -3.34857 1.82895 13.13405 C -3.80179 0.48328 13.20361 C -3.80762 -0.30019 12.00623 C -3.43881 -1.65866 12.08161 C -3.02684 -2.32769 10.89120 C -1.95638 -3.26379 10.96960 C -1.24511 -3.58711 9.79056 C 0.16658 -3.77746 9.87020 C 0.94038 -3.64501 8.68218 C 2.21020 -3.02841 8.76127 C 2.79248 -2.49939 7.56871 C 3.50876 -1.27876 7.64505 C 3.70325 -0.52325 6.45880 C 3.62305 0.89790 6.53132 C 3.35822 1.62771 5.34271 C 2.50839 2.76297 5.41218 C 1.88298 3.22399 4.21633 C 0.55045 3.69734 4.28346 C -0.22361 3.73912 3.08876 C -1.16500 3.57154 12.99367 C -1.88026 3.26408 11.79174 C -2.96498 2.36360 11.85970 C -3.39779 1.71885 10.66742 C -3.80360 0.35295 10.73736 C -3.79138 -0.42306 9.55461 C -3.37370 -1.78271 9.62980 C -2.92469 -2.42600 8.43886 C -1.83299 -3.31940 8.51785 C -1.10653 -3.62385 7.32744 C 0.30385 -3.76388 7.40726 C 1.07365 -3.61915 6.22459 C 2.33140 -2.95336 6.30313 C 2.88648 -2.40192 5.11671 C 3.56164 -1.15711 5.19297 C 3.72329 -0.39106 4.00060 C 3.59540 1.01757 4.07336 C 3.31285 1.74298 2.88212 C 2.42315 2.84972 2.95111 C 1.78691 3.29025 1.76003 C 0.43295 3.72003 1.82673 C -0.34099 3.72791 0.63279 C -1.28213 3.53937 10.52904 C -1.97855 3.20886 9.34082 C -3.03895 2.26508 9.40848 C -3.43498 1.59465 8.21160 C -3.79075 0.22923 8.28303 C -3.76074 -0.55210 7.09109 C -3.29692 -1.89389 7.16646 C -2.83769 -2.52564 5.98324 C -1.70711 -3.38883 6.06176 C -0.96980 -3.65719 4.87500 C 0.44178 -3.74988 4.95495 C 1.20891 -3.57362 3.76535 C 2.43575 -2.86853 3.84420 C 2.97919 -2.30398 2.65746 C 3.61249 -1.03258 2.73338 C 3.74827 -0.26498 1.54576 C 3.57227 1.14362 1.61811 C 3.25883 1.85561 0.42614 C 2.33495 2.92861 0.49503 C 1.68179 3.34829 -0.69949 C 0.31761 3.73000 -0.63278 C -0.45625 3.71721 -1.82672 C -1.38272 3.48983 8.07100 C -2.07644 3.14388 6.87705 C -3.10389 2.16106 6.94464 C -3.48027 1.48422 5.75704 C -3.79175 0.09727 5.82843 C -3.72325 -0.68041 4.63746 C -3.21721 -2.00070 4.71332 C -2.73382 -2.61955 3.52316 C -1.57928 -3.43966 3.60191 C -0.83630 -3.69161 2.41676 C 0.58365 -3.73564 2.49642 C 1.34071 -3.53219 1.31112 C 2.54578 -2.78415 1.38987 C 3.06502 -2.19648 0.20140 C 3.65256 -0.90896 0.27743 C 3.76453 -0.13510 -0.91325 C 3.54045 1.26410 -0.84109 C 3.20869 1.96660 -2.03231 C 2.24498 3.01088 -1.96391 C 1.57899 3.40452 -3.15517 C 0.20017 3.74045 -3.08875 C -0.57361 3.69377 -4.28345 C -1.49490 3.44722 5.61683 C -2.17058 3.06630 4.42108 C -3.15841 2.05468 4.48948 C -3.51584 1.36286 3.29596 C -3.77814 -0.03042 3.36776 C -3.69176 -0.80516 2.18011 C -3.13818 -2.11380 2.25582 C -2.63262 -2.71114 1.06901 C -1.45006 -3.49269 1.14777 C -0.69582 -3.71423 -0.03993 C 0.71910 -3.70971 0.03992 C 1.47193 -3.48343 -1.14777 C 2.64965 -2.69458 -1.06902 C 3.15148 -2.09410 -2.25582 C 3.69684 -0.78202 -2.18011 C 3.77829 -0.00674 -3.36776 C 3.50712 1.38484 -3.29596 C 3.14537 2.07442 -4.48947 C 2.15132 3.07993 -4.42106 C 1.47327 3.45663 -5.61681 C 0.08268 3.74429 -5.55046 C -0.03093 3.73764 -8.00441 C -0.15343 3.74052 -10.46358 C -0.26494 3.72048 -12.92741 C -0.37795 3.69696 -15.37401 C -0.50741 3.66680 -17.84535 C -1.60029 3.39446 3.15518 C -2.26381 2.99668 1.96392 C -3.22106 1.94648 2.03233 C -3.54841 1.24191 0.84109 C -3.76355 -0.15868 0.91326 C -3.64669 -0.93181 -0.27743 C -3.05109 -2.21563 -0.20140 C -2.52822 -2.80006 -1.38986 C -1.31853 -3.54062 -1.31112 C -0.56021 -3.73928 -2.49642 C 0.85943 -3.68619 -2.41676 C 1.60081 -3.42956 -3.60191 C 2.75028 -2.60235 -3.52317 C 3.22981 -1.98051 -4.71333 C 3.72753 -0.65706 -4.63746 C 3.79109 0.12104 -5.82843 C 3.47080 1.50599 -5.75704 C 3.09019 2.18047 -6.94464 C 2.05671 3.15693 -6.87704 C 1.36083 3.49854 -8.07098 C 1.95841 3.22132 -9.34080 C 1.25993 3.54747 -10.52901 C 1.85978 3.27596 -11.79171 C 1.14260 3.57896 -12.99362 C 1.75778 3.34806 -14.25165 C 1.02916 3.59753 -15.43958 C 1.64890 3.36521 -16.71747 C 0.92410 3.61632 -17.90265 C 1.55570 3.42669 -19.15761 C -1.70272 3.33758 0.69950 C -2.35327 2.91385 -0.49502 C -3.27052 1.83518 -0.42613 C -3.57948 1.12124 -1.61809 C -3.74648 -0.28845 -1.54575 C -3.60583 -1.05516 -2.73338 C -2.96460 -2.32259 -2.65745 C -2.41768 -2.88375 -3.84420 C -1.18648 -3.58120 -3.76536 C -0.41825 -3.75261 -4.95494 C 0.99272 -3.65092 -4.87501 C 1.72832 -3.37792 -6.06177 C 2.85356 -2.50778 -5.98325 C 3.30885 -1.87319 -7.16648 C 3.76420 -0.52851 -7.09111 C 3.78925 0.25300 -8.28304 C 3.42482 1.61614 -8.21160 C 3.02460 2.28410 -9.40847 C 3.38685 1.74013 -10.66742 C 2.95004 2.38220 -11.85969 C 3.33694 1.84996 -13.13404 C 2.89609 2.48150 -14.31875 C 3.27647 1.94583 -15.58231 C 2.80307 2.55463 -16.79365 C 3.23968 2.07798 -18.05914 C 2.74404 2.69751 -19.21982 C -1.80749 3.27890 -1.76002 C -2.44098 2.83442 -2.95110 C -3.32384 1.72222 -2.88211 C -3.60183 0.99506 -4.07335 C -3.72070 -0.41436 -4.00059 C -3.55421 -1.17936 -5.19296 C -2.87130 -2.41995 -5.11669 C -2.31281 -2.96793 -6.30311 C -1.05094 -3.62586 -6.22458 C -0.28025 -3.76572 -7.40725 C 1.12922 -3.61670 -7.32745 C 1.85375 -3.30770 -8.51786 C 2.93993 -2.40759 -8.43889 C 3.38492 -1.76152 -9.62983 C 3.79400 -0.39927 -9.55464 C 3.80128 0.37681 -10.73739 C 3.80940 -0.27627 -12.00627 C 3.79859 0.50716 -13.20365 C 3.84456 -0.14071 -14.46069 C 3.77318 0.63348 -15.65067 C 3.84143 -0.00972 -16.93542 C 3.81715 0.75147 -18.11553 C 4.00195 0.05942 -19.34609 C -1.90316 3.21205 -4.21633 C -2.52569 2.74715 -5.41217 C -3.36849 1.60668 -5.34270 C -3.62872 0.87521 -6.53132 C -3.69982 -0.54641 -6.45878 C -3.50058 -1.30068 -7.64504 C -2.77672 -2.51683 -7.56869 C -2.19117 -3.04224 -8.76125 C -0.91753 -3.65088 -8.68216 C -0.14290 -3.77844 -9.87018 C 1.26754 -3.57908 -9.79056 C 1.97677 -3.25131 -10.96961 C 3.04144 -2.30863 -10.89124 C 3.44919 -1.63704 -12.08166 C 3.13305 -2.20433 -13.35791 C 3.52386 -1.53244 -14.53411 C 3.19340 -2.08964 -15.80638 C 3.56977 -1.40804 -17.01012 C 3.31842 -1.99449 -18.26588 C 3.76639 -1.28825 -19.41907 C -0.68627 3.67691 -6.74065 C -2.00711 3.14726 -6.67389 C -2.60575 2.65416 -7.86520 C -3.40788 1.49021 -7.79528 C -3.64138 0.74429 -8.99172 C -3.66297 -0.66917 -8.91846 C -3.45294 -1.42042 -10.10680 C -2.68066 -2.61903 -10.03080 C -2.08031 -3.11776 -11.21165 C -0.78038 -3.68627 -11.13270 C 0.00411 -3.76981 -12.32470 C 1.38996 -3.52605 -12.24436 C 2.09998 -3.18535 -13.43627 C 1.53046 -3.48311 -14.69414 C 2.20858 -3.08412 -15.88556 C 1.65879 -3.40705 -17.16986 C 2.34221 -3.04732 -18.34458 C 1.79338 -3.49277 -19.58606 C -0.80232 3.64417 -9.20362 C -2.09802 3.07195 -9.13616 C -2.68803 2.57132 -10.32550 C -3.45726 1.36988 -10.25609 C -3.65621 0.61929 -11.44161 C -3.63095 -0.79628 -11.36825 C -3.37968 -1.54090 -12.56444 C -2.57615 -2.69720 -12.48753 C -1.96775 -3.19270 -13.67813 C -0.64037 -3.71683 -13.59923 C 0.13720 -3.77584 -14.77442 C -0.50500 -3.70561 -16.05137 C 0.27391 -3.75107 -17.25164 C -0.35915 -3.75486 -18.50909 C 0.47642 -3.84735 -19.66502 C -0.91530 3.60734 -11.65403 C -2.18867 2.99549 -11.58644 C -2.76182 2.46436 -12.78674 C -3.48141 1.25131 -12.71621 C -3.67682 0.49792 -13.90695 C -3.60007 -0.92903 -13.83398 C -3.32235 -1.65433 -15.01264 C -2.47301 -2.79239 -14.93554 C -1.82244 -3.23551 -16.13077 C -2.34649 -2.86983 -17.41150 C -1.72401 -3.32420 -18.58809 C -2.36334 -3.01466 -19.83150 C -1.02485 3.58291 -14.11648 C -2.29323 2.92157 -14.05056 C -2.83414 2.36913 -15.23407 C -3.51651 1.12861 -15.16344 C -3.65174 0.35720 -16.36414 C -3.52962 -1.03687 -16.28989 C -3.24460 -1.75814 -17.48992 C -3.50719 -1.17768 -18.74640 C -3.24120 -1.97419 -19.90719 C -1.13655 3.50938 -16.57781 C -2.35713 2.82050 -16.51140 C -2.88818 2.26771 -17.71182 C -3.53431 0.99023 -17.63971 C -3.68239 0.23814 -18.82002 C -3.66425 0.95517 -20.06384 C -1.23830 3.47812 -19.03504 C -0.56339 3.75998 -20.27875 C -2.45207 2.74192 -18.96853 C -3.07365 2.17865 -20.13472 C -0.81461 3.74333 20.33899 C 0.79142 3.74896 -20.33896 H 1.14804 3.94186 21.17350 H 4.07721 0.49739 20.95560 H 2.98218 2.73835 21.08547 H 2.10311 -3.56976 20.72533 H 3.70347 -1.66027 20.86319 H -2.40480 -3.48784 20.48129 H 0.00211 -4.12268 20.62492 H -4.25191 0.61028 20.24577 H -3.81733 -1.84207 20.37733 H -3.21021 2.44665 20.19441 H 3.19497 2.46775 -20.19438 H 4.24661 0.63730 -20.24598 H 3.82739 -1.81750 -20.37764 H 2.42659 -3.47306 -20.48113 H 0.02361 -4.12464 -20.62468 H -2.08171 -3.58436 -20.72505 H -3.69179 -1.68235 -20.86322 H -4.07854 0.47079 -20.95606 H -1.17314 3.93345 -21.17333 H -2.99775 2.71906 -21.08572 H -1.35204 3.90829 21.27895 H 1.32814 3.91798 -21.27847 C 2.83469 6.57157 -7.19771 C 2.42358 6.73365 -5.89352 C 3.39523 6.30032 -4.94634 C 4.43382 5.61892 -5.53757 S 4.33682 5.69431 -7.27893 H 1.41073 7.01555 -5.60007 H 3.24560 6.37846 -3.86690 C -2.82254 6.57400 -12.37977 C -3.23626 6.38003 -11.09225 C -2.25528 6.78960 -10.13598 C -1.04748 7.07805 -10.72581 S -1.17867 7.05751 -12.46981 H -3.38238 6.30400 -13.27380 H -4.13491 5.83712 -10.80294 H -2.41780 6.73321 -9.05748 C 6.72811 2.44539 -2.01034 C 6.56405 2.85590 -0.70609 C 6.91506 1.85129 0.24101 C 7.13142 0.62783 -0.35029 S 7.11983 0.75018 -2.09159 H 6.07450 3.78662 -0.41254 H 6.86929 2.01371 1.32049 C 0.20548 7.15282 -10.02462 C 1.43887 7.01038 -10.61566 C 2.46272 6.71993 -9.66845 C 2.04328 6.85870 -8.36435 S 0.32805 7.14813 -8.28322 H 1.60354 6.97476 -11.69515 H 3.42088 6.28717 -9.96230 C 5.34772 4.75816 -4.83702 C 6.09037 3.76218 -5.42826 C 6.58108 2.81785 -4.48114 C 6.39426 3.21855 -3.17691 S 5.42847 4.66559 -3.09568 H 6.17751 3.61769 -6.50774 H 6.92333 1.82335 -4.77472 C 7.13159 -0.62786 0.35022 C 6.91594 -1.85150 -0.24116 C 6.56503 -2.85635 0.70592 C 6.72851 -2.44563 2.01017 S 7.11952 -0.75018 2.09151 H 6.87058 -2.01399 -1.32064 H 6.07587 -3.78748 0.41233 S -1.17825 -7.05750 12.46996 C -2.82206 -6.57385 12.38025 C -3.23586 -6.37967 11.09283 C -1.04738 -7.07787 10.72595 C 1.43895 -7.01053 10.61563 C -2.25514 -6.78920 10.13629 C 0.20550 -7.15276 10.02464 C 2.46280 -6.72015 9.66838 H 1.60366 -6.97502 11.69512 H -4.13435 -5.83668 10.80346 S 0.32799 -7.14796 8.28325 C 2.04325 -6.85879 8.36431 H 3.42109 -6.28752 9.96219 H -2.41799 -6.73257 9.05785 S 4.33695 -5.69463 7.27883 C 2.83465 -6.57169 7.19764 C 2.42346 -6.73363 5.89345 C 4.43387 -5.61917 5.53747 C 6.09075 -3.76256 5.42819 C 3.39513 -6.30039 4.94626 C 5.34790 -4.75845 4.83692 C 6.58157 -2.81819 4.48105 H 6.17798 -3.61811 6.50767 H 1.41057 -7.01535 5.60002 S 5.42856 -4.66584 3.09560 C 6.39462 -3.21884 3.17683 H 6.92401 -1.82365 4.77467 H 3.24544 -6.37844 3.86682 H -3.38185 -6.30390 13.27434 GEOMETRY_END -------------- next part -------------- >>>>> Welcome to the MolDS world at 2012/6/8(Fri.) 22:56:33 <<<<< ********** START: Parse input ********** Total number of atoms: 460 Total number of valence AOs: 1708 Total number of valence electrons: 1728 | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Atom coordinates: 0 C 1.020660e+00 7.112400e+00 3.832106e+01 5.401100e-01 3.763720e+00 2.027863e+01 Atom coordinates: 1 C 6.914848e+00 1.849399e+00 3.791469e+01 3.659180e+00 9.786600e-01 2.006359e+01 Atom coordinates: 2 C 5.784168e+00 4.154374e+00 3.804856e+01 3.060850e+00 2.198400e+00 2.013443e+01 Atom coordinates: 3 C 4.601710e+00 5.210920e+00 3.584527e+01 2.435120e+00 2.757500e+00 1.896850e+01 Atom coordinates: 4 C 2.299457e+00 6.587548e+00 3.597101e+01 1.216820e+00 3.485980e+00 1.903504e+01 Atom coordinates: 5 C 9.156101e-01 6.934993e+00 3.372286e+01 4.845200e-01 3.669840e+00 1.784537e+01 Atom coordinates: 6 C 4.501252e+00 -5.667459e+00 3.747605e+01 2.381960e+00 -2.999090e+00 1.983147e+01 Atom coordinates: 7 C 6.149263e+00 -3.692071e+00 3.761906e+01 3.254050e+00 -1.953760e+00 1.990715e+01 Atom coordinates: 8 C 6.642161e+00 -2.183522e+00 3.542558e+01 3.514880e+00 -1.155470e+00 1.874641e+01 Atom coordinates: 9 C 6.956441e+00 4.938043e-01 3.556472e+01 3.681190e+00 2.613100e-01 1.882004e+01 Atom coordinates: 10 C 6.667313e+00 1.913272e+00 3.333413e+01 3.528190e+00 1.012460e+00 1.763966e+01 Atom coordinates: 11 C 5.431224e+00 4.319649e+00 3.347036e+01 2.874080e+00 2.285860e+00 1.771175e+01 Atom coordinates: 12 C 4.421071e+00 5.357959e+00 3.120201e+01 2.339530e+00 2.835310e+00 1.651139e+01 Atom coordinates: 13 C 2.106289e+00 6.645184e+00 3.132754e+01 1.114600e+00 3.516480e+00 1.657782e+01 Atom coordinates: 14 C 6.704748e-01 6.990418e+00 2.905276e+01 3.548000e-01 3.699170e+00 1.537406e+01 Atom coordinates: 15 C -3.348103e+00 -6.620996e+00 3.701238e+01 -1.771740e+00 -3.503680e+00 1.958611e+01 Atom coordinates: 16 C -8.549877e-01 -7.274482e+00 3.716169e+01 -4.524400e-01 -3.849490e+00 1.966512e+01 Atom coordinates: 17 C 7.227825e-01 -7.090290e+00 3.497736e+01 3.824800e-01 -3.752020e+00 1.850922e+01 Atom coordinates: 18 C 3.296778e+00 -6.260115e+00 3.512657e+01 1.744580e+00 -3.312710e+00 1.858818e+01 Atom coordinates: 19 C 4.467861e+00 -5.394620e+00 3.290300e+01 2.364290e+00 -2.854710e+00 1.741152e+01 Atom coordinates: 20 C 6.152344e+00 -3.283645e+00 3.305122e+01 3.255680e+00 -1.737630e+00 1.748995e+01 Atom coordinates: 21 C 6.682412e+00 -1.917467e+00 3.078345e+01 3.536180e+00 -1.014680e+00 1.628990e+01 Atom coordinates: 22 C 6.896593e+00 7.183983e-01 3.092372e+01 3.649520e+00 3.801600e-01 1.636413e+01 Atom coordinates: 23 C 6.631748e+00 2.174451e+00 2.865469e+01 3.509370e+00 1.150670e+00 1.516341e+01 Atom coordinates: 24 C 5.327667e+00 4.510587e+00 2.878818e+01 2.819280e+00 2.386900e+00 1.523405e+01 Atom coordinates: 25 C 4.298919e+00 5.548160e+00 2.655165e+01 2.274890e+00 2.935960e+00 1.405053e+01 Atom coordinates: 26 C 1.894243e+00 6.782794e+00 2.667630e+01 1.002390e+00 3.589300e+00 1.411649e+01 Atom coordinates: 27 C 4.565956e-01 7.033693e+00 2.442932e+01 2.416200e-01 3.722070e+00 1.292744e+01 Atom coordinates: 28 C -7.564744e+00 6.442076e-02 3.655859e+01 -4.003090e+00 3.409000e-02 1.934597e+01 Atom coordinates: 29 C -7.103575e+00 -2.479396e+00 3.669637e+01 -3.759050e+00 -1.312040e+00 1.941888e+01 Atom coordinates: 30 C -6.247945e+00 -3.808592e+00 3.451725e+01 -3.306270e+00 -2.015420e+00 1.826574e+01 Atom coordinates: 31 C -4.390646e+00 -5.786398e+00 3.466623e+01 -2.323430e+00 -3.062030e+00 1.834458e+01 Atom coordinates: 32 C -3.094634e+00 -6.458082e+00 3.244635e+01 -1.637610e+00 -3.417470e+00 1.716987e+01 Atom coordinates: 33 C -4.734898e-01 -7.091197e+00 3.260099e+01 -2.505600e-01 -3.752500e+00 1.725170e+01 Atom coordinates: 34 C 9.979077e-01 -6.996050e+00 3.033285e+01 5.280700e-01 -3.702150e+00 1.605145e+01 Atom coordinates: 35 C 3.481915e+00 -6.091967e+00 3.048287e+01 1.842550e+00 -3.223730e+00 1.613084e+01 Atom coordinates: 36 C 4.706098e+00 -5.247146e+00 2.822418e+01 2.490360e+00 -2.776670e+00 1.493559e+01 Atom coordinates: 37 C 6.297909e+00 -3.086754e+00 2.836982e+01 3.332710e+00 -1.633440e+00 1.501266e+01 Atom coordinates: 38 C 6.814201e+00 -1.712923e+00 2.614243e+01 3.605920e+00 -9.064400e-01 1.383398e+01 Atom coordinates: 39 C 6.942136e+00 9.844906e-01 2.628027e+01 3.673620e+00 5.209700e-01 1.390692e+01 Atom coordinates: 40 C 6.563850e+00 2.405810e+00 2.403014e+01 3.473440e+00 1.273100e+00 1.271620e+01 Atom coordinates: 41 C 5.189774e+00 4.689658e+00 2.416342e+01 2.746310e+00 2.481660e+00 1.278673e+01 Atom coordinates: 42 C 4.100403e+00 5.686564e+00 2.189520e+01 2.169840e+00 3.009200e+00 1.158644e+01 Atom coordinates: 43 C 1.686921e+00 6.827713e+00 2.202296e+01 8.926800e-01 3.613070e+00 1.165405e+01 Atom coordinates: 44 C 2.456266e-01 7.070259e+00 1.977334e+01 1.299800e-01 3.741420e+00 1.046360e+01 Atom coordinates: 45 C -2.979928e+00 6.455550e+00 3.620290e+01 -1.576910e+00 3.416130e+00 1.915775e+01 Atom coordinates: 46 C -5.216797e+00 5.063597e+00 3.632029e+01 -2.760610e+00 2.679540e+00 1.921987e+01 Atom coordinates: 47 C -6.146693e+00 3.887677e+00 3.412677e+01 -3.252690e+00 2.057270e+00 1.805911e+01 Atom coordinates: 48 C -7.222855e+00 1.374492e+00 3.423324e+01 -3.822170e+00 7.273500e-01 1.811545e+01 Atom coordinates: 49 C -7.259629e+00 -6.409951e-02 3.200316e+01 -3.841630e+00 -3.392000e-02 1.693534e+01 Atom coordinates: 50 C -6.729636e+00 -2.703367e+00 3.214422e+01 -3.561170e+00 -1.430560e+00 1.700999e+01 Atom coordinates: 51 C -6.010028e+00 -3.986812e+00 2.986958e+01 -3.180370e+00 -2.109730e+00 1.580630e+01 Atom coordinates: 52 C -4.137329e+00 -5.854523e+00 3.001934e+01 -2.189380e+00 -3.098080e+00 1.588555e+01 Atom coordinates: 53 C -2.851030e+00 -6.600379e+00 2.776790e+01 -1.508700e+00 -3.492770e+00 1.469414e+01 Atom coordinates: 54 C -2.146918e-01 -7.136608e+00 2.791970e+01 -1.136100e-01 -3.776530e+00 1.477447e+01 Atom coordinates: 55 C 1.253984e+00 -7.015873e+00 2.569890e+01 6.635800e-01 -3.712640e+00 1.359927e+01 Atom coordinates: 56 C 3.756095e+00 -6.009632e+00 2.584800e+01 1.987640e+00 -3.180160e+00 1.367817e+01 Atom coordinates: 57 C 4.900003e+00 -5.066242e+00 2.359811e+01 2.592970e+00 -2.680940e+00 1.248758e+01 Atom coordinates: 58 C 6.404962e+00 -2.871836e+00 2.374339e+01 3.389360e+00 -1.519710e+00 1.256446e+01 Atom coordinates: 59 C 6.870969e+00 -1.461760e+00 2.148290e+01 3.635960e+00 -7.735300e-01 1.136826e+01 Atom coordinates: 60 C 6.901620e+00 1.213525e+00 2.162149e+01 3.652180e+00 6.421700e-01 1.144160e+01 Atom coordinates: 61 C 6.516702e+00 2.629535e+00 1.938120e+01 3.448490e+00 1.391490e+00 1.025609e+01 Atom coordinates: 62 C 5.049008e+00 4.890876e+00 1.951237e+01 2.671820e+00 2.588140e+00 1.032550e+01 Atom coordinates: 63 C 3.928193e+00 5.829994e+00 1.726486e+01 2.078710e+00 3.085100e+00 9.136170e+00 Atom coordinates: 64 C 1.472966e+00 6.895970e+00 1.739236e+01 7.794600e-01 3.649190e+00 9.203640e+00 Atom coordinates: 65 C 1.417295e-02 7.063381e+00 1.512618e+01 7.500000e-03 3.737780e+00 8.004430e+00 Atom coordinates: 66 C -1.788815e+00 6.821893e+00 3.383122e+01 -9.466000e-01 3.609990e+00 1.790271e+01 Atom coordinates: 67 C -3.155578e+00 6.338897e+00 3.159161e+01 -1.669860e+00 3.354400e+00 1.671756e+01 Atom coordinates: 68 C -5.327251e+00 4.793725e+00 3.173548e+01 -2.819060e+00 2.536730e+00 1.679369e+01 Atom coordinates: 69 C -6.214742e+00 3.637950e+00 2.944630e+01 -3.288700e+00 1.925120e+00 1.558231e+01 Atom coordinates: 70 C -7.137968e+00 1.152204e+00 2.957539e+01 -3.777250e+00 6.097200e-01 1.565062e+01 Atom coordinates: 71 C -7.263559e+00 -3.115969e-01 2.732663e+01 -3.843710e+00 -1.648900e-01 1.446063e+01 Atom coordinates: 72 C -6.640913e+00 -2.937712e+00 2.746532e+01 -3.514220e+00 -1.554570e+00 1.453402e+01 Atom coordinates: 73 C -5.894377e+00 -4.202751e+00 2.524268e+01 -3.119170e+00 -2.224000e+00 1.335785e+01 Atom coordinates: 74 C -3.930744e+00 -6.044497e+00 2.539083e+01 -2.080060e+00 -3.198610e+00 1.343625e+01 Atom coordinates: 75 C -2.584919e+00 -6.679899e+00 2.313849e+01 -1.367880e+00 -3.534850e+00 1.224436e+01 Atom coordinates: 76 C 3.683076e-02 -7.123776e+00 2.329038e+01 1.949000e-02 -3.769740e+00 1.232474e+01 Atom coordinates: 77 C 1.518263e+00 -6.956536e+00 2.103781e+01 8.034300e-01 -3.681240e+00 1.113273e+01 Atom coordinates: 78 C 3.968009e+00 -5.866806e+00 2.118701e+01 2.099780e+00 -3.104580e+00 1.121168e+01 Atom coordinates: 79 C 5.096648e+00 -4.917370e+00 1.895552e+01 2.697030e+00 -2.602160e+00 1.003083e+01 Atom coordinates: 80 C 6.542005e+00 -2.643330e+00 1.909912e+01 3.461880e+00 -1.398790e+00 1.010682e+01 Atom coordinates: 81 C 6.929947e+00 -1.221198e+00 1.685347e+01 3.667170e+00 -6.462300e-01 8.918470e+00 Atom coordinates: 82 C 6.872065e+00 1.449533e+00 1.699189e+01 3.636540e+00 7.670600e-01 8.991720e+00 Atom coordinates: 83 C 6.421913e+00 2.856321e+00 1.473094e+01 3.398330e+00 1.511500e+00 7.795280e+00 Atom coordinates: 84 C 4.892539e+00 5.046457e+00 1.486307e+01 2.589020e+00 2.670470e+00 7.865200e+00 Atom coordinates: 85 C 3.755509e+00 5.971270e+00 1.261182e+01 1.987330e+00 3.159860e+00 6.673890e+00 Atom coordinates: 86 C 1.253285e+00 6.956479e+00 1.273802e+01 6.632100e-01 3.681210e+00 6.740670e+00 Atom coordinates: 87 C -2.005944e-01 7.074568e+00 1.048887e+01 -1.061500e-01 3.743700e+00 5.550470e+00 Atom coordinates: 88 C -1.987293e+00 6.785421e+00 2.917673e+01 -1.051630e+00 3.590690e+00 1.543966e+01 Atom coordinates: 89 C -3.361218e+00 6.305487e+00 2.693179e+01 -1.778680e+00 3.336720e+00 1.425169e+01 Atom coordinates: 90 C -5.502183e+00 4.654717e+00 2.705855e+01 -2.911630e+00 2.463170e+00 1.431877e+01 Atom coordinates: 91 C -6.327880e+00 3.456215e+00 2.481976e+01 -3.348570e+00 1.828950e+00 1.313405e+01 Atom coordinates: 92 C -7.184342e+00 9.132669e-01 2.495121e+01 -3.801790e+00 4.832800e-01 1.320361e+01 Atom coordinates: 93 C -7.195359e+00 -5.672769e-01 2.268849e+01 -3.807620e+00 -3.001900e-01 1.200623e+01 Atom coordinates: 94 C -6.498409e+00 -3.134413e+00 2.283093e+01 -3.438810e+00 -1.658660e+00 1.208161e+01 Atom coordinates: 95 C -5.719899e+00 -4.398697e+00 2.058139e+01 -3.026840e+00 -2.327690e+00 1.089120e+01 Atom coordinates: 96 C -3.697022e+00 -6.167669e+00 2.072954e+01 -1.956380e+00 -3.263790e+00 1.096960e+01 Atom coordinates: 97 C -2.352917e+00 -6.778656e+00 1.850148e+01 -1.245110e+00 -3.587110e+00 9.790560e+00 Atom coordinates: 98 C 3.147906e-01 -7.138365e+00 1.865198e+01 1.665800e-01 -3.777460e+00 9.870200e+00 Atom coordinates: 99 C 1.777061e+00 -6.888071e+00 1.640694e+01 9.403800e-01 -3.645010e+00 8.682180e+00 Atom coordinates: 100 C 4.176673e+00 -5.722866e+00 1.655640e+01 2.210200e+00 -3.028410e+00 8.761270e+00 Atom coordinates: 101 C 5.277023e+00 -4.723163e+00 1.430279e+01 2.792480e+00 -2.499390e+00 7.568710e+00 Atom coordinates: 102 C 6.630596e+00 -2.416506e+00 1.444705e+01 3.508760e+00 -1.278760e+00 7.645050e+00 Atom coordinates: 103 C 6.998128e+00 -9.887992e-01 1.220536e+01 3.703250e+00 -5.232500e-01 6.458800e+00 Atom coordinates: 104 C 6.846572e+00 1.696785e+00 1.234241e+01 3.623050e+00 8.979000e-01 6.531320e+00 Atom coordinates: 105 C 6.346116e+00 3.075926e+00 1.009626e+01 3.358220e+00 1.627710e+00 5.342710e+00 Atom coordinates: 106 C 4.740170e+00 5.221257e+00 1.022754e+01 2.508390e+00 2.762970e+00 5.412180e+00 Atom coordinates: 107 C 3.558317e+00 6.092458e+00 7.967709e+00 1.882980e+00 3.223990e+00 4.216330e+00 Atom coordinates: 108 C 1.040200e+00 6.986960e+00 8.094566e+00 5.504500e-01 3.697340e+00 4.283460e+00 Atom coordinates: 109 C -4.225617e-01 7.065913e+00 5.836911e+00 -2.236100e-01 3.739120e+00 3.088760e+00 Atom coordinates: 110 C -2.201531e+00 6.749233e+00 2.455448e+01 -1.165000e+00 3.571540e+00 1.299367e+01 Atom coordinates: 111 C -3.553177e+00 6.168217e+00 2.228316e+01 -1.880260e+00 3.264080e+00 1.179174e+01 Atom coordinates: 112 C -5.603000e+00 4.466557e+00 2.241159e+01 -2.964980e+00 2.363600e+00 1.185970e+01 Atom coordinates: 113 C -6.420893e+00 3.248156e+00 2.015850e+01 -3.397790e+00 1.718850e+00 1.066742e+01 Atom coordinates: 114 C -7.187762e+00 6.669788e-01 2.029067e+01 -3.803600e+00 3.529500e-01 1.073736e+01 Atom coordinates: 115 C -7.164670e+00 -7.994676e-01 1.805560e+01 -3.791380e+00 -4.230600e-01 9.554610e+00 Atom coordinates: 116 C -6.375369e+00 -3.368834e+00 1.819769e+01 -3.373700e+00 -1.782710e+00 9.629800e+00 Atom coordinates: 117 C -5.526863e+00 -4.584476e+00 1.594713e+01 -2.924690e+00 -2.426000e+00 8.438860e+00 Atom coordinates: 118 C -3.463849e+00 -6.272757e+00 1.609640e+01 -1.832990e+00 -3.319400e+00 8.517850e+00 Atom coordinates: 119 C -2.091039e+00 -6.848084e+00 1.384686e+01 -1.106530e+00 -3.623850e+00 7.327440e+00 Atom coordinates: 120 C 5.741933e-01 -7.112703e+00 1.399769e+01 3.038500e-01 -3.763880e+00 7.407260e+00 Atom coordinates: 121 C 2.028904e+00 -6.839202e+00 1.176277e+01 1.073650e+00 -3.619150e+00 6.224590e+00 Atom coordinates: 122 C 4.405708e+00 -5.581042e+00 1.191119e+01 2.331400e+00 -2.953360e+00 6.303130e+00 Atom coordinates: 123 C 5.454657e+00 -4.538971e+00 9.669181e+00 2.886480e+00 -2.401920e+00 5.116710e+00 Atom coordinates: 124 C 6.730524e+00 -2.186621e+00 9.813291e+00 3.561640e+00 -1.157110e+00 5.192970e+00 Atom coordinates: 125 C 7.035999e+00 -7.389963e-01 7.560038e+00 3.723290e+00 -3.910600e-01 4.000600e+00 Atom coordinates: 126 C 6.794321e+00 1.922929e+00 7.697535e+00 3.595400e+00 1.017570e+00 4.073360e+00 Atom coordinates: 127 C 6.260379e+00 3.293755e+00 5.446418e+00 3.312850e+00 1.742980e+00 2.882120e+00 Atom coordinates: 128 C 4.579090e+00 5.385190e+00 5.576790e+00 2.423150e+00 2.849720e+00 2.951110e+00 Atom coordinates: 129 C 3.376771e+00 6.217672e+00 3.325975e+00 1.786910e+00 3.290250e+00 1.760030e+00 Atom coordinates: 130 C 8.181569e-01 7.029838e+00 3.452019e+00 4.329500e-01 3.720030e+00 1.826730e+00 Atom coordinates: 131 C -6.443777e-01 7.044729e+00 1.195800e+00 -3.409900e-01 3.727910e+00 6.327900e-01 Atom coordinates: 132 C -2.422875e+00 6.688440e+00 1.989700e+01 -1.282130e+00 3.539370e+00 1.052904e+01 Atom coordinates: 133 C -3.738918e+00 6.063867e+00 1.765159e+01 -1.978550e+00 3.208860e+00 9.340820e+00 Atom coordinates: 134 C -5.742783e+00 4.280381e+00 1.777945e+01 -3.038950e+00 2.265080e+00 9.408480e+00 Atom coordinates: 135 C -6.491172e+00 3.013452e+00 1.551768e+01 -3.434980e+00 1.594650e+00 8.211600e+00 Atom coordinates: 136 C -7.163479e+00 4.331819e-01 1.565266e+01 -3.790750e+00 2.292300e-01 8.283030e+00 Atom coordinates: 137 C -7.106769e+00 -1.043318e+00 1.340022e+01 -3.760740e+00 -5.521000e-01 7.091090e+00 Atom coordinates: 138 C -6.230276e+00 -3.578933e+00 1.354265e+01 -3.296920e+00 -1.893890e+00 7.166460e+00 Atom coordinates: 139 C -5.362457e+00 -4.772768e+00 1.130669e+01 -2.837690e+00 -2.525640e+00 5.983240e+00 Atom coordinates: 140 C -3.225970e+00 -6.403961e+00 1.145507e+01 -1.707110e+00 -3.388830e+00 6.061760e+00 Atom coordinates: 141 C -1.832656e+00 -6.911088e+00 9.212415e+00 -9.698000e-01 -3.657190e+00 4.875000e+00 Atom coordinates: 142 C 8.348432e-01 -7.086246e+00 9.363499e+00 4.417800e-01 -3.749880e+00 4.954950e+00 Atom coordinates: 143 C 2.284509e+00 -6.753163e+00 7.115480e+00 1.208910e+00 -3.573620e+00 3.765350e+00 Atom coordinates: 144 C 4.602901e+00 -5.420736e+00 7.264485e+00 2.435750e+00 -2.868530e+00 3.844200e+00 Atom coordinates: 145 C 5.629853e+00 -4.353891e+00 5.021872e+00 2.979190e+00 -2.303980e+00 2.657460e+00 Atom coordinates: 146 C 6.826617e+00 -1.951293e+00 5.165340e+00 3.612490e+00 -1.032580e+00 2.733380e+00 Atom coordinates: 147 C 7.083204e+00 -5.007396e-01 2.921063e+00 3.748270e+00 -2.649800e-01 1.545760e+00 Atom coordinates: 148 C 6.750612e+00 2.161129e+00 3.057785e+00 3.572270e+00 1.143620e+00 1.618110e+00 Atom coordinates: 149 C 6.158296e+00 3.506595e+00 8.052879e-01 3.258830e+00 1.855610e+00 4.261400e-01 Atom coordinates: 150 C 4.412416e+00 5.534271e+00 9.354711e-01 2.334950e+00 2.928610e+00 4.950300e-01 Atom coordinates: 151 C 3.178123e+00 6.327351e+00 -1.321845e+00 1.681790e+00 3.348290e+00 -6.994900e-01 Atom coordinates: 152 C 6.001959e-01 7.048679e+00 -1.195781e+00 3.176100e-01 3.730000e+00 -6.327800e-01 Atom coordinates: 153 C -8.621876e-01 7.024509e+00 -3.452001e+00 -4.562500e-01 3.717210e+00 -1.826720e+00 Atom coordinates: 154 C -2.612962e+00 6.594823e+00 1.525198e+01 -1.382720e+00 3.489830e+00 8.071000e+00 Atom coordinates: 155 C -3.923903e+00 5.941072e+00 1.299574e+01 -2.076440e+00 3.143880e+00 6.877050e+00 Atom coordinates: 156 C -5.865502e+00 4.083812e+00 1.312347e+01 -3.103890e+00 2.161060e+00 6.944640e+00 Atom coordinates: 157 C -6.576757e+00 2.804769e+00 1.087923e+01 -3.480270e+00 1.484220e+00 5.757040e+00 Atom coordinates: 158 C -7.165369e+00 1.838137e-01 1.101414e+01 -3.791750e+00 9.727000e-02 5.828430e+00 Atom coordinates: 159 C -7.035923e+00 -1.285789e+00 8.763529e+00 -3.723250e+00 -6.804100e-01 4.637460e+00 Atom coordinates: 160 C -6.079646e+00 -3.780775e+00 8.906884e+00 -3.217210e+00 -2.000700e+00 4.713320e+00 Atom coordinates: 161 C -5.166171e+00 -4.950232e+00 6.657808e+00 -2.733820e+00 -2.619550e+00 3.523160e+00 Atom coordinates: 162 C -2.984407e+00 -6.500015e+00 6.806624e+00 -1.579280e+00 -3.439660e+00 3.601910e+00 Atom coordinates: 163 C -1.580378e+00 -6.976132e+00 4.567015e+00 -8.363000e-01 -3.691610e+00 2.416760e+00 Atom coordinates: 164 C 1.102939e+00 -7.059337e+00 4.717550e+00 5.836500e-01 -3.735640e+00 2.496420e+00 Atom coordinates: 165 C 2.533575e+00 -6.674872e+00 2.477658e+00 1.340710e+00 -3.532190e+00 1.311120e+00 Atom coordinates: 166 C 4.810827e+00 -5.261281e+00 2.626474e+00 2.545780e+00 -2.784150e+00 1.389870e+00 Atom coordinates: 167 C 5.792048e+00 -4.150746e+00 3.805908e-01 3.065020e+00 -2.196480e+00 2.014000e-01 Atom coordinates: 168 C 6.902338e+00 -1.717685e+00 5.242667e-01 3.652560e+00 -9.089600e-01 2.774300e-01 Atom coordinates: 169 C 7.113931e+00 -2.553020e-01 -1.725792e+00 3.764530e+00 -1.351000e-01 -9.132500e-01 Atom coordinates: 170 C 6.690481e+00 2.388803e+00 -1.589430e+00 3.540450e+00 1.264100e+00 -8.410900e-01 Atom coordinates: 171 C 6.063545e+00 3.716335e+00 -3.840509e+00 3.208690e+00 1.966600e+00 -2.032310e+00 Atom coordinates: 172 C 4.242397e+00 5.689739e+00 -3.711252e+00 2.244980e+00 3.010880e+00 -1.963910e+00 Atom coordinates: 173 C 2.983859e+00 6.433611e+00 -5.962407e+00 1.578990e+00 3.404520e+00 -3.155170e+00 Atom coordinates: 174 C 3.782665e-01 7.068426e+00 -5.836892e+00 2.001700e-01 3.740450e+00 -3.088750e+00 Atom coordinates: 175 C -1.083966e+00 6.980214e+00 -8.094548e+00 -5.736100e-01 3.693770e+00 -4.283450e+00 Atom coordinates: 176 C -2.824952e+00 6.514302e+00 1.061427e+01 -1.494900e+00 3.447220e+00 5.616830e+00 Atom coordinates: 177 C -4.101802e+00 5.794467e+00 8.354631e+00 -2.170580e+00 3.066300e+00 4.421080e+00 Atom coordinates: 178 C -5.968530e+00 3.882783e+00 8.483888e+00 -3.158410e+00 2.054680e+00 4.489480e+00 Atom coordinates: 179 C -6.643975e+00 2.575432e+00 6.228462e+00 -3.515840e+00 1.362860e+00 3.295960e+00 Atom coordinates: 180 C -7.139650e+00 -5.748547e-02 6.364144e+00 -3.778140e+00 -3.042000e-02 3.367760e+00 Atom coordinates: 181 C -6.976415e+00 -1.521532e+00 4.119811e+00 -3.691760e+00 -8.051600e-01 2.180110e+00 Atom coordinates: 182 C -5.930301e+00 -3.994503e+00 4.262882e+00 -3.138180e+00 -2.113800e+00 2.255820e+00 Atom coordinates: 183 C -4.974931e+00 -5.123312e+00 2.020136e+00 -2.632620e+00 -2.711140e+00 1.069010e+00 Atom coordinates: 184 C -2.740216e+00 -6.600228e+00 2.168971e+00 -1.450060e+00 -3.492690e+00 1.147770e+00 Atom coordinates: 185 C -1.314909e+00 -7.018878e+00 -7.545677e-02 -6.958200e-01 -3.714230e+00 -3.993000e-02 Atom coordinates: 186 C 1.358902e+00 -7.010336e+00 7.543787e-02 7.191000e-01 -3.709710e+00 3.992000e-02 Atom coordinates: 187 C 2.781545e+00 -6.582729e+00 -2.168971e+00 1.471930e+00 -3.483430e+00 -1.147770e+00 Atom coordinates: 188 C 5.007113e+00 -5.092018e+00 -2.020155e+00 2.649650e+00 -2.694580e+00 -1.069020e+00 Atom coordinates: 189 C 5.955434e+00 -3.957276e+00 -4.262882e+00 3.151480e+00 -2.094100e+00 -2.255820e+00 Atom coordinates: 190 C 6.986015e+00 -1.477804e+00 -4.119811e+00 3.696840e+00 -7.820200e-01 -2.180110e+00 Atom coordinates: 191 C 7.139933e+00 -1.273675e-02 -6.364144e+00 3.778290e+00 -6.740000e-03 -3.367760e+00 Atom coordinates: 192 C 6.627496e+00 2.616968e+00 -6.228462e+00 3.507120e+00 1.384840e+00 -3.295960e+00 Atom coordinates: 193 C 5.943888e+00 3.920086e+00 -8.483869e+00 3.145370e+00 2.074420e+00 -4.489470e+00 Atom coordinates: 194 C 4.065406e+00 5.820224e+00 -8.354593e+00 2.151320e+00 3.079930e+00 -4.421060e+00 Atom coordinates: 195 C 2.784077e+00 6.532084e+00 -1.061423e+01 1.473270e+00 3.456630e+00 -5.616810e+00 Atom coordinates: 196 C 1.562426e-01 7.075683e+00 -1.048885e+01 8.268000e-02 3.744290e+00 -5.550460e+00 Atom coordinates: 197 C -5.844923e-02 7.063116e+00 -1.512614e+01 -3.093000e-02 3.737640e+00 -8.004410e+00 Atom coordinates: 198 C -2.899407e-01 7.068559e+00 -1.977330e+01 -1.534300e-01 3.740520e+00 -1.046358e+01 Atom coordinates: 199 C -5.006640e-01 7.030688e+00 -2.442926e+01 -2.649400e-01 3.720480e+00 -1.292741e+01 Atom coordinates: 200 C -7.142220e-01 6.986242e+00 -2.905267e+01 -3.779500e-01 3.696960e+00 -1.537401e+01 Atom coordinates: 201 C -9.588660e-01 6.929248e+00 -3.372282e+01 -5.074100e-01 3.666800e+00 -1.784535e+01 Atom coordinates: 202 C -3.024110e+00 6.414600e+00 5.962426e+00 -1.600290e+00 3.394460e+00 3.155180e+00 Atom coordinates: 203 C -4.277981e+00 5.662905e+00 3.711271e+00 -2.263810e+00 2.996680e+00 1.963920e+00 Atom coordinates: 204 C -6.086921e+00 3.678314e+00 3.840547e+00 -3.221060e+00 1.946480e+00 2.032330e+00 Atom coordinates: 205 C -6.705523e+00 2.346870e+00 1.589430e+00 -3.548410e+00 1.241910e+00 8.410900e-01 Atom coordinates: 206 C -7.112079e+00 -2.998617e-01 1.725811e+00 -3.763550e+00 -1.586800e-01 9.132600e-01 Atom coordinates: 207 C -6.891246e+00 -1.760866e+00 -5.242667e-01 -3.646690e+00 -9.318100e-01 -2.774300e-01 Atom coordinates: 208 C -5.765725e+00 -4.186934e+00 -3.805908e-01 -3.051090e+00 -2.215630e+00 -2.014000e-01 Atom coordinates: 209 C -4.777643e+00 -5.291347e+00 -2.626455e+00 -2.528220e+00 -2.800060e+00 -1.389860e+00 Atom coordinates: 210 C -2.491661e+00 -6.690802e+00 -2.477658e+00 -1.318530e+00 -3.540620e+00 -1.311120e+00 Atom coordinates: 211 C -1.058643e+00 -7.066215e+00 -4.717550e+00 -5.602100e-01 -3.739280e+00 -2.496420e+00 Atom coordinates: 212 C 1.624087e+00 -6.965890e+00 -4.567015e+00 8.594300e-01 -3.686190e+00 -2.416760e+00 Atom coordinates: 213 C 3.025093e+00 -6.480929e+00 -6.806624e+00 1.600810e+00 -3.429560e+00 -3.601910e+00 Atom coordinates: 214 C 5.197276e+00 -4.917729e+00 -6.657827e+00 2.750280e+00 -2.602350e+00 -3.523170e+00 Atom coordinates: 215 C 6.103456e+00 -3.742622e+00 -8.906903e+00 3.229810e+00 -1.980510e+00 -4.713330e+00 Atom coordinates: 216 C 7.044011e+00 -1.241663e+00 -8.763529e+00 3.727530e+00 -6.570600e-01 -4.637460e+00 Atom coordinates: 217 C 7.164122e+00 2.287325e-01 -1.101414e+01 3.791090e+00 1.210400e-01 -5.828430e+00 Atom coordinates: 218 C 6.558862e+00 2.845909e+00 -1.087923e+01 3.470800e+00 1.505990e+00 -5.757040e+00 Atom coordinates: 219 C 5.839613e+00 4.120491e+00 -1.312347e+01 3.090190e+00 2.180470e+00 -6.944640e+00 Atom coordinates: 220 C 3.886619e+00 5.965733e+00 -1.299572e+01 2.056710e+00 3.156930e+00 -6.877040e+00 Atom coordinates: 221 C 2.571596e+00 6.611283e+00 -1.525194e+01 1.360830e+00 3.498540e+00 -8.070980e+00 Atom coordinates: 222 C 3.700859e+00 6.087413e+00 -1.765155e+01 1.958410e+00 3.221320e+00 -9.340800e+00 Atom coordinates: 223 C 2.380923e+00 6.703747e+00 -1.989695e+01 1.259930e+00 3.547470e+00 -1.052901e+01 Atom coordinates: 224 C 3.514475e+00 6.190667e+00 -2.228310e+01 1.859780e+00 3.275960e+00 -1.179171e+01 Atom coordinates: 225 C 2.159201e+00 6.763254e+00 -2.455438e+01 1.142600e+00 3.578960e+00 -1.299362e+01 Atom coordinates: 226 C 3.321723e+00 6.326917e+00 -2.693172e+01 1.757780e+00 3.348060e+00 -1.425165e+01 Atom coordinates: 227 C 1.944831e+00 6.798347e+00 -2.917658e+01 1.029160e+00 3.597530e+00 -1.543958e+01 Atom coordinates: 228 C 3.115969e+00 6.359325e+00 -3.159144e+01 1.648900e+00 3.365210e+00 -1.671747e+01 Atom coordinates: 229 C 1.746296e+00 6.833855e+00 -3.383111e+01 9.241000e-01 3.616320e+00 -1.790265e+01 Atom coordinates: 230 C 2.939847e+00 6.475506e+00 -3.620264e+01 1.555700e+00 3.426690e+00 -1.915761e+01 Atom coordinates: 231 C -3.217675e+00 6.307112e+00 1.321863e+00 -1.702720e+00 3.337580e+00 6.995000e-01 Atom coordinates: 232 C -4.447036e+00 5.506379e+00 -9.354522e-01 -2.353270e+00 2.913850e+00 -4.950200e-01 Atom coordinates: 233 C -6.180387e+00 3.467988e+00 -8.052690e-01 -3.270520e+00 1.835180e+00 -4.261300e-01 Atom coordinates: 234 C -6.764237e+00 2.118837e+00 -3.057747e+00 -3.579480e+00 1.121240e+00 -1.618090e+00 Atom coordinates: 235 C -7.079821e+00 -5.450915e-01 -2.921044e+00 -3.746480e+00 -2.884500e-01 -1.545750e+00 Atom coordinates: 236 C -6.814031e+00 -1.993963e+00 -5.165340e+00 -3.605830e+00 -1.055160e+00 -2.733380e+00 Atom coordinates: 237 C -5.602282e+00 -4.389059e+00 -5.021853e+00 -2.964600e+00 -2.322590e+00 -2.657450e+00 Atom coordinates: 238 C -4.568753e+00 -5.449498e+00 -7.264485e+00 -2.417680e+00 -2.883750e+00 -3.844200e+00 Atom coordinates: 239 C -2.242122e+00 -6.767487e+00 -7.115499e+00 -1.186480e+00 -3.581200e+00 -3.765360e+00 Atom coordinates: 240 C -7.903780e-01 -7.091405e+00 -9.363480e+00 -4.182500e-01 -3.752610e+00 -4.954940e+00 Atom coordinates: 241 C 1.875969e+00 -6.899239e+00 -9.212434e+00 9.927200e-01 -3.650920e+00 -4.875010e+00 Atom coordinates: 242 C 3.266052e+00 -6.383344e+00 -1.145509e+01 1.728320e+00 -3.377920e+00 -6.061770e+00 Atom coordinates: 243 C 5.392447e+00 -4.739017e+00 -1.130670e+01 2.853560e+00 -2.507780e+00 -5.983250e+00 Atom coordinates: 244 C 6.252820e+00 -3.539816e+00 -1.354268e+01 3.308850e+00 -1.873190e+00 -7.166480e+00 Atom coordinates: 245 C 7.113307e+00 -9.987392e-01 -1.340026e+01 3.764200e+00 -5.285100e-01 -7.091110e+00 Atom coordinates: 246 C 7.160645e+00 4.781007e-01 -1.565268e+01 3.789250e+00 2.530000e-01 -8.283040e+00 Atom coordinates: 247 C 6.471972e+00 3.054062e+00 -1.551768e+01 3.424820e+00 1.616140e+00 -8.211600e+00 Atom coordinates: 248 C 5.715666e+00 4.316324e+00 -1.777943e+01 3.024600e+00 2.284100e+00 -9.408470e+00 Atom coordinates: 249 C 6.400219e+00 3.288369e+00 -2.015850e+01 3.386850e+00 1.740130e+00 -1.066742e+01 Atom coordinates: 250 C 5.574768e+00 4.501706e+00 -2.241157e+01 2.950040e+00 2.382200e+00 -1.185969e+01 Atom coordinates: 251 C 6.305903e+00 3.495918e+00 -2.481974e+01 3.336940e+00 1.849960e+00 -1.313404e+01 Atom coordinates: 252 C 5.472817e+00 4.689355e+00 -2.705852e+01 2.896090e+00 2.481500e+00 -1.431875e+01 Atom coordinates: 253 C 6.191631e+00 3.677086e+00 -2.944630e+01 3.276470e+00 1.945830e+00 -1.558231e+01 Atom coordinates: 254 C 5.297035e+00 4.827551e+00 -3.173540e+01 2.803070e+00 2.554630e+00 -1.679365e+01 Atom coordinates: 255 C 6.122108e+00 3.926813e+00 -3.412683e+01 3.239680e+00 2.077980e+00 -1.805914e+01 Atom coordinates: 256 C 5.185484e+00 5.097555e+00 -3.632020e+01 2.744040e+00 2.697510e+00 -1.921982e+01 Atom coordinates: 257 C -3.415661e+00 6.196223e+00 -3.325956e+00 -1.807490e+00 3.278900e+00 -1.760020e+00 Atom coordinates: 258 C -4.612784e+00 5.356278e+00 -5.576771e+00 -2.440980e+00 2.834420e+00 -2.951100e+00 Atom coordinates: 259 C -6.281147e+00 3.254524e+00 -5.446399e+00 -3.323840e+00 1.722220e+00 -2.882110e+00 Atom coordinates: 260 C -6.806472e+00 1.880391e+00 -7.697516e+00 -3.601830e+00 9.950600e-01 -4.073350e+00 Atom coordinates: 261 C -7.031104e+00 -7.830269e-01 -7.560020e+00 -3.720700e+00 -4.143600e-01 -4.000590e+00 Atom coordinates: 262 C -6.716484e+00 -2.228667e+00 -9.813272e+00 -3.554210e+00 -1.179360e+00 -5.192960e+00 Atom coordinates: 263 C -5.425971e+00 -4.573043e+00 -9.669143e+00 -2.871300e+00 -2.419950e+00 -5.116690e+00 Atom coordinates: 264 C -4.370578e+00 -5.608575e+00 -1.191115e+01 -2.312810e+00 -2.967930e+00 -6.303110e+00 Atom coordinates: 265 C -1.985989e+00 -6.851883e+00 -1.176275e+01 -1.050940e+00 -3.625860e+00 -6.224580e+00 Atom coordinates: 266 C -5.295958e-01 -7.116180e+00 -1.399767e+01 -2.802500e-01 -3.765720e+00 -7.407250e+00 Atom coordinates: 267 C 2.133917e+00 -6.834573e+00 -1.384687e+01 1.129220e+00 -3.616700e+00 -7.327450e+00 Atom coordinates: 268 C 3.503080e+00 -6.250647e+00 -1.609642e+01 1.853750e+00 -3.307700e+00 -8.517860e+00 Atom coordinates: 269 C 5.555663e+00 -4.549686e+00 -1.594719e+01 2.939930e+00 -2.407590e+00 -8.438890e+00 Atom coordinates: 270 C 6.396572e+00 -3.328790e+00 -1.819774e+01 3.384920e+00 -1.761520e+00 -9.629830e+00 Atom coordinates: 271 C 7.169621e+00 -7.545110e-01 -1.805565e+01 3.794000e+00 -3.992700e-01 -9.554640e+00 Atom coordinates: 272 C 7.183378e+00 7.120677e-01 -2.029073e+01 3.801280e+00 3.768100e-01 -1.073739e+01 Atom coordinates: 273 C 7.198723e+00 -5.220746e-01 -2.268856e+01 3.809400e+00 -2.762700e-01 -1.200627e+01 Atom coordinates: 274 C 7.178295e+00 9.583935e-01 -2.495128e+01 3.798590e+00 5.071600e-01 -1.320365e+01 Atom coordinates: 275 C 7.265166e+00 -2.659034e-01 -2.732674e+01 3.844560e+00 -1.407100e-01 -1.446069e+01 Atom coordinates: 276 C 7.130277e+00 1.197104e+00 -2.957548e+01 3.773180e+00 6.334800e-01 -1.565067e+01 Atom coordinates: 277 C 7.259251e+00 -1.836814e-02 -3.200331e+01 3.841430e+00 -9.720000e-03 -1.693542e+01 Atom coordinates: 278 C 7.213368e+00 1.420073e+00 -3.423339e+01 3.817150e+00 7.514700e-01 -1.811553e+01 Atom coordinates: 279 C 7.562590e+00 1.122875e-01 -3.655881e+01 4.001950e+00 5.942000e-02 -1.934609e+01 Atom coordinates: 280 C -3.596451e+00 6.069895e+00 -7.967709e+00 -1.903160e+00 3.212050e+00 -4.216330e+00 Atom coordinates: 281 C -4.772862e+00 5.191361e+00 -1.022752e+01 -2.525690e+00 2.747150e+00 -5.412170e+00 Atom coordinates: 282 C -6.365524e+00 3.036185e+00 -1.009624e+01 -3.368490e+00 1.606680e+00 -5.342700e+00 Atom coordinates: 283 C -6.857287e+00 1.653907e+00 -1.234241e+01 -3.628720e+00 8.752100e-01 -6.531320e+00 Atom coordinates: 284 C -6.991647e+00 -1.032565e+00 -1.220533e+01 -3.699820e+00 -5.464100e-01 -6.458780e+00 Atom coordinates: 285 C -6.615138e+00 -2.457929e+00 -1.444703e+01 -3.500580e+00 -1.300680e+00 -7.645040e+00 Atom coordinates: 286 C -5.247240e+00 -4.756120e+00 -1.430275e+01 -2.776720e+00 -2.516830e+00 -7.568690e+00 Atom coordinates: 287 C -4.140711e+00 -5.749001e+00 -1.655636e+01 -2.191170e+00 -3.042240e+00 -8.761250e+00 Atom coordinates: 288 C -1.733880e+00 -6.899163e+00 -1.640690e+01 -9.175300e-01 -3.650880e+00 -8.682160e+00 Atom coordinates: 289 C -2.700419e-01 -7.140217e+00 -1.865194e+01 -1.429000e-01 -3.778440e+00 -9.870180e+00 Atom coordinates: 290 C 2.395304e+00 -6.763481e+00 -1.850148e+01 1.267540e+00 -3.579080e+00 -9.790560e+00 Atom coordinates: 291 C 3.735554e+00 -6.144086e+00 -2.072956e+01 1.976770e+00 -3.251310e+00 -1.096961e+01 Atom coordinates: 292 C 5.747489e+00 -4.362679e+00 -2.058146e+01 3.041440e+00 -2.308630e+00 -1.089124e+01 Atom coordinates: 293 C 6.518025e+00 -3.093557e+00 -2.283103e+01 3.449190e+00 -1.637040e+00 -1.208166e+01 Atom coordinates: 294 C 5.920607e+00 -4.165580e+00 -2.524279e+01 3.133050e+00 -2.204330e+00 -1.335791e+01 Atom coordinates: 295 C 6.659130e+00 -2.895892e+00 -2.746549e+01 3.523860e+00 -1.532440e+00 -1.453411e+01 Atom coordinates: 296 C 6.034652e+00 -3.948847e+00 -2.986973e+01 3.193400e+00 -2.089640e+00 -1.580638e+01 Atom coordinates: 297 C 6.745888e+00 -2.660810e+00 -3.214447e+01 3.569770e+00 -1.408040e+00 -1.701012e+01 Atom coordinates: 298 C 6.270905e+00 -3.769040e+00 -3.451751e+01 3.318420e+00 -1.994490e+00 -1.826588e+01 Atom coordinates: 299 C 7.117446e+00 -2.434440e+00 -3.669672e+01 3.766390e+00 -1.288250e+00 -1.941907e+01 Atom coordinates: 300 C -1.296862e+00 6.948353e+00 -1.273798e+01 -6.862700e-01 3.676910e+00 -6.740650e+00 Atom coordinates: 301 C -3.792888e+00 5.947460e+00 -1.261182e+01 -2.007110e+00 3.147260e+00 -6.673890e+00 Atom coordinates: 302 C -4.924154e+00 5.015636e+00 -1.486307e+01 -2.605750e+00 2.654160e+00 -7.865200e+00 Atom coordinates: 303 C -6.439960e+00 2.816089e+00 -1.473094e+01 -3.407880e+00 1.490210e+00 -7.795280e+00 Atom coordinates: 304 C -6.881211e+00 1.406504e+00 -1.699189e+01 -3.641380e+00 7.442900e-01 -8.991720e+00 Atom coordinates: 305 C -6.922010e+00 -1.264548e+00 -1.685345e+01 -3.662970e+00 -6.691700e-01 -8.918460e+00 Atom coordinates: 306 C -6.525111e+00 -2.684205e+00 -1.909908e+01 -3.452940e+00 -1.420420e+00 -1.010680e+01 Atom coordinates: 307 C -5.065713e+00 -4.949250e+00 -1.895547e+01 -2.680660e+00 -2.619030e+00 -1.003080e+01 Atom coordinates: 308 C -3.931216e+00 -5.891713e+00 -2.118695e+01 -2.080310e+00 -3.117760e+00 -1.121165e+01 Atom coordinates: 309 C -1.474705e+00 -6.966041e+00 -2.103775e+01 -7.803800e-01 -3.686270e+00 -1.113270e+01 Atom coordinates: 310 C 7.766775e-03 -7.123909e+00 -2.329031e+01 4.110000e-03 -3.769810e+00 -1.232470e+01 Atom coordinates: 311 C 2.626644e+00 -6.663269e+00 -2.313849e+01 1.389960e+00 -3.526050e+00 -1.224436e+01 Atom coordinates: 312 C 3.968387e+00 -6.019439e+00 -2.539087e+01 2.099980e+00 -3.185350e+00 -1.343627e+01 Atom coordinates: 313 C 2.892150e+00 -6.582124e+00 -2.776790e+01 1.530460e+00 -3.483110e+00 -1.469414e+01 Atom coordinates: 314 C 4.173611e+00 -5.828142e+00 -3.001936e+01 2.208580e+00 -3.084120e+00 -1.588556e+01 Atom coordinates: 315 C 3.134659e+00 -6.438392e+00 -3.244633e+01 1.658790e+00 -3.407050e+00 -1.716986e+01 Atom coordinates: 316 C 4.426136e+00 -5.758600e+00 -3.466623e+01 2.342210e+00 -3.047320e+00 -1.834458e+01 Atom coordinates: 317 C 3.388997e+00 -6.600379e+00 -3.701229e+01 1.793380e+00 -3.492770e+00 -1.958606e+01 Atom coordinates: 318 C -1.516165e+00 6.886483e+00 -1.739232e+01 -8.023200e-01 3.644170e+00 -9.203620e+00 Atom coordinates: 319 C -3.964683e+00 5.805144e+00 -1.726484e+01 -2.098020e+00 3.071950e+00 -9.136160e+00 Atom coordinates: 320 C -5.079641e+00 4.859091e+00 -1.951237e+01 -2.688030e+00 2.571320e+00 -1.032550e+01 Atom coordinates: 321 C -6.533275e+00 2.588698e+00 -1.938120e+01 -3.457260e+00 1.369880e+00 -1.025609e+01 Atom coordinates: 322 C -6.909236e+00 1.170289e+00 -2.162151e+01 -3.656210e+00 6.192900e-01 -1.144161e+01 Atom coordinates: 323 C -6.861501e+00 -1.504751e+00 -2.148288e+01 -3.630950e+00 -7.962800e-01 -1.136825e+01 Atom coordinates: 324 C -6.386670e+00 -2.911879e+00 -2.374335e+01 -3.379680e+00 -1.540900e+00 -1.256444e+01 Atom coordinates: 325 C -4.868218e+00 -5.096969e+00 -2.359801e+01 -2.576150e+00 -2.697200e+00 -1.248753e+01 Atom coordinates: 326 C -3.718509e+00 -6.033329e+00 -2.584792e+01 -1.967750e+00 -3.192700e+00 -1.367813e+01 Atom coordinates: 327 C -1.210124e+00 -7.023791e+00 -2.569882e+01 -6.403700e-01 -3.716830e+00 -1.359923e+01 Atom coordinates: 328 C 2.592704e-01 -7.135304e+00 -2.791961e+01 1.372000e-01 -3.775840e+00 -1.477442e+01 Atom coordinates: 329 C -9.543117e-01 -7.002588e+00 -3.033269e+01 -5.050000e-01 -3.705610e+00 -1.605137e+01 Atom coordinates: 330 C 5.176149e-01 -7.088495e+00 -3.260088e+01 2.739100e-01 -3.751070e+00 -1.725164e+01 Atom coordinates: 331 C -6.786952e-01 -7.095657e+00 -3.497711e+01 -3.591500e-01 -3.754860e+00 -1.850909e+01 Atom coordinates: 332 C 9.003033e-01 -7.270438e+00 -3.716150e+01 4.764200e-01 -3.847350e+00 -1.966502e+01 Atom coordinates: 333 C -1.729666e+00 6.816885e+00 -2.202293e+01 -9.153000e-01 3.607340e+00 -1.165403e+01 Atom coordinates: 334 C -4.135987e+00 5.660656e+00 -2.189520e+01 -2.188670e+00 2.995490e+00 -1.158644e+01 Atom coordinates: 335 C -5.219084e+00 4.656966e+00 -2.416344e+01 -2.761820e+00 2.464360e+00 -1.278674e+01 Atom coordinates: 336 C -6.578912e+00 2.364633e+00 -2.403015e+01 -3.481410e+00 1.251310e+00 -1.271621e+01 Atom coordinates: 337 C -6.948183e+00 9.409325e-01 -2.628033e+01 -3.676820e+00 4.979200e-01 -1.390695e+01 Atom coordinates: 338 C -6.803146e+00 -1.755612e+00 -2.614243e+01 -3.600070e+00 -9.290300e-01 -1.383398e+01 Atom coordinates: 339 C -6.278332e+00 -3.126231e+00 -2.836978e+01 -3.322350e+00 -1.654330e+00 -1.501264e+01 Atom coordinates: 340 C -4.673312e+00 -5.276852e+00 -2.822408e+01 -2.473010e+00 -2.792390e+00 -1.493554e+01 Atom coordinates: 341 C -3.443913e+00 -6.114228e+00 -3.048274e+01 -1.822440e+00 -3.235510e+00 -1.613077e+01 Atom coordinates: 342 C -4.434224e+00 -5.423193e+00 -3.290297e+01 -2.346490e+00 -2.869830e+00 -1.741150e+01 Atom coordinates: 343 C -3.257907e+00 -6.281828e+00 -3.512640e+01 -1.724010e+00 -3.324200e+00 -1.858809e+01 Atom coordinates: 344 C -4.466065e+00 -5.696882e+00 -3.747610e+01 -2.363340e+00 -3.014660e+00 -1.983150e+01 Atom coordinates: 345 C -1.936686e+00 6.770719e+00 -2.667628e+01 -1.024850e+00 3.582910e+00 -1.411648e+01 Atom coordinates: 346 C -4.333577e+00 5.520967e+00 -2.655171e+01 -2.293230e+00 2.921570e+00 -1.405056e+01 Atom coordinates: 347 C -5.355749e+00 4.477007e+00 -2.878822e+01 -2.834140e+00 2.369130e+00 -1.523407e+01 Atom coordinates: 348 C -6.645241e+00 2.132764e+00 -2.865475e+01 -3.516510e+00 1.128610e+00 -1.516344e+01 Atom coordinates: 349 C -6.900789e+00 6.750102e-01 -3.092374e+01 -3.651740e+00 3.572000e-01 -1.636414e+01 Atom coordinates: 350 C -6.670015e+00 -1.959400e+00 -3.078343e+01 -3.529620e+00 -1.036870e+00 -1.628989e+01 Atom coordinates: 351 C -6.131406e+00 -3.322403e+00 -3.305116e+01 -3.244600e+00 -1.758140e+00 -1.748992e+01 Atom coordinates: 352 C -6.627629e+00 -2.225493e+00 -3.542556e+01 -3.507190e+00 -1.177680e+00 -1.874640e+01 Atom coordinates: 353 C -6.124980e+00 -3.730678e+00 -3.761914e+01 -3.241200e+00 -1.974190e+00 -1.990719e+01 Atom coordinates: 354 C -2.147768e+00 6.631767e+00 -3.132752e+01 -1.136550e+00 3.509380e+00 -1.657781e+01 Atom coordinates: 355 C -4.454330e+00 5.329973e+00 -3.120202e+01 -2.357130e+00 2.820500e+00 -1.651140e+01 Atom coordinates: 356 C -5.457869e+00 4.285351e+00 -3.347049e+01 -2.888180e+00 2.267710e+00 -1.771182e+01 Atom coordinates: 357 C -6.678878e+00 1.871264e+00 -3.333422e+01 -3.534310e+00 9.902300e-01 -1.763971e+01 Atom coordinates: 358 C -6.958709e+00 4.500194e-01 -3.556468e+01 -3.682390e+00 2.381400e-01 -1.882002e+01 Atom coordinates: 359 C -6.924429e+00 1.805010e+00 -3.791516e+01 -3.664250e+00 9.551700e-01 -2.006384e+01 Atom coordinates: 360 C -2.340048e+00 6.572694e+00 -3.597101e+01 -1.238300e+00 3.478120e+00 -1.903504e+01 Atom coordinates: 361 C -1.064653e+00 7.105333e+00 -3.832128e+01 -5.633900e-01 3.759980e+00 -2.027875e+01 Atom coordinates: 362 C -4.633741e+00 5.181478e+00 -3.584533e+01 -2.452070e+00 2.741920e+00 -1.896853e+01 Atom coordinates: 363 C -5.808357e+00 4.117052e+00 -3.804911e+01 -3.073650e+00 2.178650e+00 -2.013472e+01 Atom coordinates: 364 C -1.539390e+00 7.073869e+00 3.843512e+01 -8.146100e-01 3.743330e+00 2.033899e+01 Atom coordinates: 365 C 1.495567e+00 7.084508e+00 -3.843506e+01 7.914200e-01 3.748960e+00 -2.033896e+01 Atom coordinates: 366 H 2.169481e+00 7.449036e+00 4.001212e+01 1.148040e+00 3.941860e+00 2.117350e+01 Atom coordinates: 367 H 7.704810e+00 9.399309e-01 3.960035e+01 4.077210e+00 4.973900e-01 2.095560e+01 Atom coordinates: 368 H 5.635504e+00 5.174732e+00 3.984576e+01 2.982180e+00 2.738350e+00 2.108547e+01 Atom coordinates: 369 H 3.974302e+00 -6.745869e+00 3.916520e+01 2.103110e+00 -3.569760e+00 2.072533e+01 Atom coordinates: 370 H 6.998544e+00 -3.137456e+00 3.942572e+01 3.703470e+00 -1.660270e+00 2.086319e+01 Atom coordinates: 371 H -4.544413e+00 -6.591063e+00 3.870403e+01 -2.404800e+00 -3.487840e+00 2.048129e+01 Atom coordinates: 372 H 3.987322e-03 -7.790736e+00 3.897545e+01 2.110000e-03 -4.122680e+00 2.062492e+01 Atom coordinates: 373 H -8.034946e+00 1.153262e+00 3.825896e+01 -4.251910e+00 6.102800e-01 2.024577e+01 Atom coordinates: 374 H -7.213708e+00 -3.481008e+00 3.850757e+01 -3.817330e+00 -1.842070e+00 2.037733e+01 Atom coordinates: 375 H -6.066418e+00 4.623499e+00 3.816190e+01 -3.210210e+00 2.446650e+00 2.019441e+01 Atom coordinates: 376 H 6.037618e+00 4.663372e+00 -3.816185e+01 3.194970e+00 2.467750e+00 -2.019438e+01 Atom coordinates: 377 H 8.024930e+00 1.204322e+00 -3.825936e+01 4.246610e+00 6.373000e-01 -2.024598e+01 Atom coordinates: 378 H 7.232719e+00 -3.434577e+00 -3.850816e+01 3.827390e+00 -1.817500e+00 -2.037764e+01 Atom coordinates: 379 H 4.585591e+00 -6.563132e+00 -3.870373e+01 2.426590e+00 -3.473060e+00 -2.048113e+01 Atom coordinates: 380 H 4.461643e-02 -7.794440e+00 -3.897500e+01 2.361000e-02 -4.124640e+00 -2.062468e+01 Atom coordinates: 381 H -3.933862e+00 -6.773459e+00 -3.916467e+01 -2.081710e+00 -3.584360e+00 -2.072505e+01 Atom coordinates: 382 H -6.976472e+00 -3.179181e+00 -3.942577e+01 -3.691790e+00 -1.682350e+00 -2.086322e+01 Atom coordinates: 383 H -7.707324e+00 8.896642e-01 -3.960121e+01 -4.078540e+00 4.707900e-01 -2.095606e+01 Atom coordinates: 384 H -2.216913e+00 7.433143e+00 -4.001180e+01 -1.173140e+00 3.933450e+00 -2.117333e+01 Atom coordinates: 385 H -5.664927e+00 5.138279e+00 -3.984624e+01 -2.997750e+00 2.719060e+00 -2.108572e+01 Atom coordinates: 386 H -2.554985e+00 7.385598e+00 4.021139e+01 -1.352040e+00 3.908290e+00 2.127895e+01 Atom coordinates: 387 H 2.509821e+00 7.403909e+00 -4.021048e+01 1.328140e+00 3.917980e+00 -2.127847e+01 Atom coordinates: 388 C 5.356788e+00 1.241847e+01 -1.360170e+01 2.834690e+00 6.571570e+00 -7.197710e+00 Atom coordinates: 389 C 4.579903e+00 1.272475e+01 -1.113714e+01 2.423580e+00 6.733650e+00 -5.893520e+00 Atom coordinates: 390 C 6.416055e+00 1.190588e+01 -9.347228e+00 3.395230e+00 6.300320e+00 -4.946340e+00 Atom coordinates: 391 C 8.378706e+00 1.061822e+01 -1.046449e+01 4.433820e+00 5.618920e+00 -5.537570e+00 Atom coordinates: 392 S 8.195402e+00 1.076069e+01 -1.375518e+01 4.336820e+00 5.694310e+00 -7.278930e+00 Atom coordinates: 393 H 2.665893e+00 1.325747e+01 -1.058260e+01 1.410730e+00 7.015550e+00 -5.600070e+00 Atom coordinates: 394 H 6.133295e+00 1.205354e+01 -7.307382e+00 3.245600e+00 6.378460e+00 -3.866900e+00 Atom coordinates: 395 C -5.333828e+00 1.242306e+01 -2.339438e+01 -2.822540e+00 6.574000e+00 -1.237977e+01 Atom coordinates: 396 C -6.115645e+00 1.205651e+01 -2.096132e+01 -3.236260e+00 6.380030e+00 -1.109225e+01 Atom coordinates: 397 C -4.261862e+00 1.283048e+01 -1.915423e+01 -2.255280e+00 6.789600e+00 -1.013598e+01 Atom coordinates: 398 C -1.979450e+00 1.337558e+01 -2.026884e+01 -1.047480e+00 7.078050e+00 -1.072581e+01 Atom coordinates: 399 S -2.227364e+00 1.333676e+01 -2.356453e+01 -1.178670e+00 7.057510e+00 -1.246981e+01 Atom coordinates: 400 H -6.391772e+00 1.191283e+01 -2.508385e+01 -3.382380e+00 6.304000e+00 -1.327380e+01 Atom coordinates: 401 H -7.813848e+00 1.103056e+01 -2.041460e+01 -4.134910e+00 5.837120e+00 -1.080294e+01 Atom coordinates: 402 H -4.568980e+00 1.272392e+01 -1.711616e+01 -2.417800e+00 6.733210e+00 -9.057480e+00 Atom coordinates: 403 C 1.271429e+01 4.621117e+00 -3.798992e+00 6.728110e+00 2.445390e+00 -2.010340e+00 Atom coordinates: 404 C 1.240426e+01 5.396869e+00 -1.334317e+00 6.564050e+00 2.855900e+00 -7.060900e-01 Atom coordinates: 405 C 1.306757e+01 3.498431e+00 4.554429e-01 6.915060e+00 1.851290e+00 2.410100e-01 Atom coordinates: 406 C 1.347643e+01 1.186427e+00 -6.619522e-01 7.131420e+00 6.278300e-01 -3.502900e-01 Atom coordinates: 407 S 1.345453e+01 1.417635e+00 -3.952532e+00 7.119830e+00 7.501800e-01 -2.091590e+00 Atom coordinates: 408 H 1.147914e+01 7.155675e+00 -7.795876e-01 6.074500e+00 3.786620e+00 -4.125400e-01 Atom coordinates: 409 H 1.298108e+01 3.805360e+00 2.495365e+00 6.869290e+00 2.013710e+00 1.320490e+00 Atom coordinates: 410 C 3.883009e-01 1.351687e+01 -1.894379e+01 2.054800e-01 7.152820e+00 -1.002462e+01 Atom coordinates: 411 C 2.719070e+00 1.324770e+01 -2.006069e+01 1.438870e+00 7.010380e+00 -1.061566e+01 Atom coordinates: 412 C 4.653866e+00 1.269883e+01 -1.827072e+01 2.462720e+00 6.719930e+00 -9.668450e+00 Atom coordinates: 413 C 3.861240e+00 1.296106e+01 -1.580633e+01 2.043280e+00 6.858700e+00 -8.364350e+00 Atom coordinates: 414 S 6.199247e-01 1.350801e+01 -1.565302e+01 3.280500e-01 7.148130e+00 -8.283220e+00 Atom coordinates: 415 H 3.030251e+00 1.318039e+01 -2.210063e+01 1.603540e+00 6.974760e+00 -1.169515e+01 Atom coordinates: 416 H 6.464526e+00 1.188103e+01 -1.882602e+01 3.420880e+00 6.287170e+00 -9.962300e+00 Atom coordinates: 417 C 1.010573e+01 8.991619e+00 -9.140643e+00 5.347720e+00 4.758160e+00 -4.837020e+00 Atom coordinates: 418 C 1.150913e+01 7.109490e+00 -1.025792e+01 6.090370e+00 3.762180e+00 -5.428260e+00 Atom coordinates: 419 C 1.243644e+01 5.324965e+00 -8.468128e+00 6.581080e+00 2.817850e+00 -4.481140e+00 Atom coordinates: 420 C 1.208340e+01 6.082178e+00 -6.003490e+00 6.394260e+00 3.218550e+00 -3.176910e+00 Atom coordinates: 421 S 1.025832e+01 8.816687e+00 -5.849987e+00 5.428470e+00 4.665590e+00 -3.095680e+00 Atom coordinates: 422 H 1.167380e+01 6.836443e+00 -1.229785e+01 6.177510e+00 3.617690e+00 -6.507740e+00 Atom coordinates: 423 H 1.308320e+01 3.445632e+00 -9.022913e+00 6.923330e+00 1.823350e+00 -4.774720e+00 Atom coordinates: 424 C 1.347675e+01 -1.186483e+00 6.618199e-01 7.131590e+00 -6.278600e-01 3.502200e-01 Atom coordinates: 425 C 1.306923e+01 -3.498828e+00 -4.557264e-01 6.915940e+00 -1.851500e+00 -2.411600e-01 Atom coordinates: 426 C 1.240611e+01 -5.397719e+00 1.333995e+00 6.565030e+00 -2.856350e+00 7.059200e-01 Atom coordinates: 427 C 1.271504e+01 -4.621571e+00 3.798671e+00 6.728510e+00 -2.445630e+00 2.010170e+00 Atom coordinates: 428 S 1.345394e+01 -1.417635e+00 3.952381e+00 7.119520e+00 -7.501800e-01 2.091510e+00 Atom coordinates: 429 H 1.298351e+01 -3.805890e+00 -2.495648e+00 6.870580e+00 -2.013990e+00 -1.320640e+00 Atom coordinates: 430 H 1.148173e+01 -7.157300e+00 7.791908e-01 6.075870e+00 -3.787480e+00 4.123300e-01 Atom coordinates: 431 S -2.226570e+00 -1.333674e+01 2.356481e+01 -1.178250e+00 -7.057500e+00 1.246996e+01 Atom coordinates: 432 C -5.332921e+00 -1.242278e+01 2.339528e+01 -2.822060e+00 -6.573850e+00 1.238025e+01 Atom coordinates: 433 C -6.114889e+00 -1.205583e+01 2.096241e+01 -3.235860e+00 -6.379670e+00 1.109283e+01 Atom coordinates: 434 C -1.979261e+00 -1.337524e+01 2.026911e+01 -1.047380e+00 -7.077870e+00 1.072595e+01 Atom coordinates: 435 C 2.719221e+00 -1.324798e+01 2.006063e+01 1.438950e+00 -7.010530e+00 1.061563e+01 Atom coordinates: 436 C -4.261597e+00 -1.282973e+01 1.915481e+01 -2.255140e+00 -6.789200e+00 1.013629e+01 Atom coordinates: 437 C 3.883387e-01 -1.351676e+01 1.894382e+01 2.055000e-01 -7.152760e+00 1.002464e+01 Atom coordinates: 438 C 4.654018e+00 -1.269924e+01 1.827059e+01 2.462800e+00 -6.720150e+00 9.668380e+00 Atom coordinates: 439 H 3.030478e+00 -1.318088e+01 2.210057e+01 1.603660e+00 -6.975020e+00 1.169512e+01 Atom coordinates: 440 H -7.812789e+00 -1.102973e+01 2.041558e+01 -4.134350e+00 -5.836680e+00 1.080346e+01 Atom coordinates: 441 S 6.198113e-01 -1.350769e+01 1.565307e+01 3.279900e-01 -7.147960e+00 8.283250e+00 Atom coordinates: 442 C 3.861183e+00 -1.296123e+01 1.580626e+01 2.043250e+00 -6.858790e+00 8.364310e+00 Atom coordinates: 443 H 6.464923e+00 -1.188169e+01 1.882581e+01 3.421090e+00 -6.287520e+00 9.962190e+00 Atom coordinates: 444 H -4.569339e+00 -1.272271e+01 1.711686e+01 -2.417990e+00 -6.732570e+00 9.057850e+00 Atom coordinates: 445 S 8.195648e+00 -1.076129e+01 1.375500e+01 4.336950e+00 -5.694630e+00 7.278830e+00 Atom coordinates: 446 C 5.356712e+00 -1.241869e+01 1.360157e+01 2.834650e+00 -6.571690e+00 7.197640e+00 Atom coordinates: 447 C 4.579676e+00 -1.272472e+01 1.113701e+01 2.423460e+00 -6.733630e+00 5.893450e+00 Atom coordinates: 448 C 8.378800e+00 -1.061869e+01 1.046430e+01 4.433870e+00 -5.619170e+00 5.537470e+00 Atom coordinates: 449 C 1.150985e+01 -7.110208e+00 1.025779e+01 6.090750e+00 -3.762560e+00 5.428190e+00 Atom coordinates: 450 C 6.415866e+00 -1.190601e+01 9.347077e+00 3.395130e+00 -6.300390e+00 4.946260e+00 Atom coordinates: 451 C 1.010607e+01 -8.992167e+00 9.140454e+00 5.347900e+00 -4.758450e+00 4.836920e+00 Atom coordinates: 452 C 1.243737e+01 -5.325607e+00 8.467957e+00 6.581570e+00 -2.818190e+00 4.481050e+00 Atom coordinates: 453 H 1.167469e+01 -6.837237e+00 1.229771e+01 6.177980e+00 -3.618110e+00 6.507670e+00 Atom coordinates: 454 H 2.665591e+00 -1.325709e+01 1.058250e+01 1.410570e+00 -7.015350e+00 5.600020e+00 Atom coordinates: 455 S 1.025849e+01 -8.817160e+00 5.849836e+00 5.428560e+00 -4.665840e+00 3.095600e+00 Atom coordinates: 456 C 1.208408e+01 -6.082726e+00 6.003339e+00 6.394620e+00 -3.218840e+00 3.176830e+00 Atom coordinates: 457 H 1.308448e+01 -3.446199e+00 9.022819e+00 6.924010e+00 -1.823650e+00 4.774670e+00 Atom coordinates: 458 H 6.132993e+00 -1.205350e+01 7.307231e+00 3.245440e+00 -6.378440e+00 3.866820e+00 Atom coordinates: 459 H -6.390770e+00 -1.191264e+01 2.508487e+01 -3.381850e+00 -6.303900e+00 1.327434e+01 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Mass: 9.232687e-01 -1.341148e-05 -1.217920e-07 4.885727e-01 -7.097052e-06 -6.444954e-08 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Core: 9.232899e-01 -1.327036e-05 -1.219683e-07 4.885839e-01 -7.022369e-06 -6.454285e-08 SCF conditions: Max iterations: 200 RMS density: 1.000000e-06 Damping threshold: 1.000000e-03 Damping weight: 9.500000e-01 DIIS number of error vectors: 5 DIIS starting error: 1.000000e-03 DIIS ending error: 0.000000e+00 van der Waals (vdW) correction: yes vdW corr. scaling factor (s6): 1.400000 vdW corr. damping factor (d): 23.000000 Memory conditions: Heap limit: 2.000000e+04[MB] Optimization conditions: Method: Conjugate gradient Total steps: 10000 Electronic eigenstate: 0 Max gradient: 0.000450 Rms gradient: 0.000300 Fictious time width: 50.000000[fs] Input terms: theory | pm3-d | theory_end | memory | limit_heap | 20000 | memory_end | scf | max_iter | 200 | rms_density | 1e-6 | damping_thresh | 0.001 | damping_weight | 0.95 | diis_start_error | 0.001 | diis_end_error | 0.0 | diis_num_error_vect | 5 | scf_end | optimization | method | conjugate_gradient | total_steps | 10000 | electronic_state | 0 | max_gradient | 0.00045 | rms_gradient | 0.00030 | dt | 50 | optimization_end | geometry | c | 0.54011 | 3.76372 | 20.27863 | c | 3.65918 | 0.97866 | 20.06359 | c | 3.06085 | 2.19840 | 20.13443 | c | 2.43512 | 2.75750 | 18.96850 | c | 1.21682 | 3.48598 | 19.03504 | c | 0.48452 | 3.66984 | 17.84537 | c | 2.38196 | -2.99909 | 19.83147 | c | 3.25405 | -1.95376 | 19.90715 | c | 3.51488 | -1.15547 | 18.74641 | c | 3.68119 | 0.26131 | 18.82004 | c | 3.52819 | 1.01246 | 17.63966 | c | 2.87408 | 2.28586 | 17.71175 | c | 2.33953 | 2.83531 | 16.51139 | c | 1.11460 | 3.51648 | 16.57782 | c | 0.35480 | 3.69917 | 15.37406 | c | -1.77174 | -3.50368 | 19.58611 | c | -0.45244 | -3.84949 | 19.66512 | c | 0.38248 | -3.75202 | 18.50922 | c | 1.74458 | -3.31271 | 18.58818 | c | 2.36429 | -2.85471 | 17.41152 | c | 3.25568 | -1.73763 | 17.48995 | c | 3.53618 | -1.01468 | 16.28990 | c | 3.64952 | 0.38016 | 16.36413 | c | 3.50937 | 1.15067 | 15.16341 | c | 2.81928 | 2.38690 | 15.23405 | c | 2.27489 | 2.93596 | 14.05053 | c | 1.00239 | 3.58930 | 14.11649 | c | 0.24162 | 3.72207 | 12.92744 | c | -4.00309 | 0.03409 | 19.34597 | c | -3.75905 | -1.31204 | 19.41888 | c | -3.30627 | -2.01542 | 18.26574 | c | -2.32343 | -3.06203 | 18.34458 | c | -1.63761 | -3.41747 | 17.16987 | c | -0.25056 | -3.75250 | 17.25170 | c | 0.52807 | -3.70215 | 16.05145 | c | 1.84255 | -3.22373 | 16.13084 | c | 2.49036 | -2.77667 | 14.93559 | c | 3.33271 | -1.63344 | 15.01266 | c | 3.60592 | -0.90644 | 13.83398 | c | 3.67362 | 0.52097 | 13.90692 | c | 3.47344 | 1.27310 | 12.71620 | c | 2.74631 | 2.48166 | 12.78673 | c | 2.16984 | 3.00920 | 11.58644 | c | 0.89268 | 3.61307 | 11.65405 | c | 0.12998 | 3.74142 | 10.46360 | c | -1.57691 | 3.41613 | 19.15775 | c | -2.76061 | 2.67954 | 19.21987 | c | -3.25269 | 2.05727 | 18.05911 | c | -3.82217 | 0.72735 | 18.11545 | c | -3.84163 | -0.03392 | 16.93534 | c | -3.56117 | -1.43056 | 17.00999 | c | -3.18037 | -2.10973 | 15.80630 | c | -2.18938 | -3.09808 | 15.88555 | c | -1.50870 | -3.49277 | 14.69414 | c | -0.11361 | -3.77653 | 14.77447 | c | 0.66358 | -3.71264 | 13.59927 | c | 1.98764 | -3.18016 | 13.67817 | c | 2.59297 | -2.68094 | 12.48758 | c | 3.38936 | -1.51971 | 12.56446 | c | 3.63596 | -0.77353 | 11.36826 | c | 3.65218 | 0.64217 | 11.44160 | c | 3.44849 | 1.39149 | 10.25609 | c | 2.67182 | 2.58814 | 10.32550 | c | 2.07871 | 3.08510 | 9.13617 | c | 0.77946 | 3.64919 | 9.20364 | c | 0.00750 | 3.73778 | 8.00443 | c | -0.94660 | 3.60999 | 17.90271 | c | -1.66986 | 3.35440 | 16.71756 | c | -2.81906 | 2.53673 | 16.79369 | c | -3.28870 | 1.92512 | 15.58231 | c | -3.77725 | 0.60972 | 15.65062 | c | -3.84371 | -0.16489 | 14.46063 | c | -3.51422 | -1.55457 | 14.53402 | c | -3.11917 | -2.22400 | 13.35785 | c | -2.08006 | -3.19861 | 13.43625 | c | -1.36788 | -3.53485 | 12.24436 | c | 0.01949 | -3.76974 | 12.32474 | c | 0.80343 | -3.68124 | 11.13273 | c | 2.09978 | -3.10458 | 11.21168 | c | 2.69703 | -2.60216 | 10.03083 | c | 3.46188 | -1.39879 | 10.10682 | c | 3.66717 | -0.64623 | 8.91847 | c | 3.63654 | 0.76706 | 8.99172 | c | 3.39833 | 1.51150 | 7.79528 | c | 2.58902 | 2.67047 | 7.86520 | c | 1.98733 | 3.15986 | 6.67389 | c | 0.66321 | 3.68121 | 6.74067 | c | -0.10615 | 3.74370 | 5.55047 | c | -1.05163 | 3.59069 | 15.43966 | c | -1.77868 | 3.33672 | 14.25169 | c | -2.91163 | 2.46317 | 14.31877 | c | -3.34857 | 1.82895 | 13.13405 | c | -3.80179 | 0.48328 | 13.20361 | c | -3.80762 | -0.30019 | 12.00623 | c | -3.43881 | -1.65866 | 12.08161 | c | -3.02684 | -2.32769 | 10.89120 | c | -1.95638 | -3.26379 | 10.96960 | c | -1.24511 | -3.58711 | 9.79056 | c | 0.16658 | -3.77746 | 9.87020 | c | 0.94038 | -3.64501 | 8.68218 | c | 2.21020 | -3.02841 | 8.76127 | c | 2.79248 | -2.49939 | 7.56871 | c | 3.50876 | -1.27876 | 7.64505 | c | 3.70325 | -0.52325 | 6.45880 | c | 3.62305 | 0.89790 | 6.53132 | c | 3.35822 | 1.62771 | 5.34271 | c | 2.50839 | 2.76297 | 5.41218 | c | 1.88298 | 3.22399 | 4.21633 | c | 0.55045 | 3.69734 | 4.28346 | c | -0.22361 | 3.73912 | 3.08876 | c | -1.16500 | 3.57154 | 12.99367 | c | -1.88026 | 3.26408 | 11.79174 | c | -2.96498 | 2.36360 | 11.85970 | c | -3.39779 | 1.71885 | 10.66742 | c | -3.80360 | 0.35295 | 10.73736 | c | -3.79138 | -0.42306 | 9.55461 | c | -3.37370 | -1.78271 | 9.62980 | c | -2.92469 | -2.42600 | 8.43886 | c | -1.83299 | -3.31940 | 8.51785 | c | -1.10653 | -3.62385 | 7.32744 | c | 0.30385 | -3.76388 | 7.40726 | c | 1.07365 | -3.61915 | 6.22459 | c | 2.33140 | -2.95336 | 6.30313 | c | 2.88648 | -2.40192 | 5.11671 | c | 3.56164 | -1.15711 | 5.19297 | c | 3.72329 | -0.39106 | 4.00060 | c | 3.59540 | 1.01757 | 4.07336 | c | 3.31285 | 1.74298 | 2.88212 | c | 2.42315 | 2.84972 | 2.95111 | c | 1.78691 | 3.29025 | 1.76003 | c | 0.43295 | 3.72003 | 1.82673 | c | -0.34099 | 3.72791 | 0.63279 | c | -1.28213 | 3.53937 | 10.52904 | c | -1.97855 | 3.20886 | 9.34082 | c | -3.03895 | 2.26508 | 9.40848 | c | -3.43498 | 1.59465 | 8.21160 | c | -3.79075 | 0.22923 | 8.28303 | c | -3.76074 | -0.55210 | 7.09109 | c | -3.29692 | -1.89389 | 7.16646 | c | -2.83769 | -2.52564 | 5.98324 | c | -1.70711 | -3.38883 | 6.06176 | c | -0.96980 | -3.65719 | 4.87500 | c | 0.44178 | -3.74988 | 4.95495 | c | 1.20891 | -3.57362 | 3.76535 | c | 2.43575 | -2.86853 | 3.84420 | c | 2.97919 | -2.30398 | 2.65746 | c | 3.61249 | -1.03258 | 2.73338 | c | 3.74827 | -0.26498 | 1.54576 | c | 3.57227 | 1.14362 | 1.61811 | c | 3.25883 | 1.85561 | 0.42614 | c | 2.33495 | 2.92861 | 0.49503 | c | 1.68179 | 3.34829 | -0.69949 | c | 0.31761 | 3.73000 | -0.63278 | c | -0.45625 | 3.71721 | -1.82672 | c | -1.38272 | 3.48983 | 8.07100 | c | -2.07644 | 3.14388 | 6.87705 | c | -3.10389 | 2.16106 | 6.94464 | c | -3.48027 | 1.48422 | 5.75704 | c | -3.79175 | 0.09727 | 5.82843 | c | -3.72325 | -0.68041 | 4.63746 | c | -3.21721 | -2.00070 | 4.71332 | c | -2.73382 | -2.61955 | 3.52316 | c | -1.57928 | -3.43966 | 3.60191 | c | -0.83630 | -3.69161 | 2.41676 | c | 0.58365 | -3.73564 | 2.49642 | c | 1.34071 | -3.53219 | 1.31112 | c | 2.54578 | -2.78415 | 1.38987 | c | 3.06502 | -2.19648 | 0.20140 | c | 3.65256 | -0.90896 | 0.27743 | c | 3.76453 | -0.13510 | -0.91325 | c | 3.54045 | 1.26410 | -0.84109 | c | 3.20869 | 1.96660 | -2.03231 | c | 2.24498 | 3.01088 | -1.96391 | c | 1.57899 | 3.40452 | -3.15517 | c | 0.20017 | 3.74045 | -3.08875 | c | -0.57361 | 3.69377 | -4.28345 | c | -1.49490 | 3.44722 | 5.61683 | c | -2.17058 | 3.06630 | 4.42108 | c | -3.15841 | 2.05468 | 4.48948 | c | -3.51584 | 1.36286 | 3.29596 | c | -3.77814 | -0.03042 | 3.36776 | c | -3.69176 | -0.80516 | 2.18011 | c | -3.13818 | -2.11380 | 2.25582 | c | -2.63262 | -2.71114 | 1.06901 | c | -1.45006 | -3.49269 | 1.14777 | c | -0.69582 | -3.71423 | -0.03993 | c | 0.71910 | -3.70971 | 0.03992 | c | 1.47193 | -3.48343 | -1.14777 | c | 2.64965 | -2.69458 | -1.06902 | c | 3.15148 | -2.09410 | -2.25582 | c | 3.69684 | -0.78202 | -2.18011 | c | 3.77829 | -0.00674 | -3.36776 | c | 3.50712 | 1.38484 | -3.29596 | c | 3.14537 | 2.07442 | -4.48947 | c | 2.15132 | 3.07993 | -4.42106 | c | 1.47327 | 3.45663 | -5.61681 | c | 0.08268 | 3.74429 | -5.55046 | c | -0.03093 | 3.73764 | -8.00441 | c | -0.15343 | 3.74052 | -10.46358 | c | -0.26494 | 3.72048 | -12.92741 | c | -0.37795 | 3.69696 | -15.37401 | c | -0.50741 | 3.66680 | -17.84535 | c | -1.60029 | 3.39446 | 3.15518 | c | -2.26381 | 2.99668 | 1.96392 | c | -3.22106 | 1.94648 | 2.03233 | c | -3.54841 | 1.24191 | 0.84109 | c | -3.76355 | -0.15868 | 0.91326 | c | -3.64669 | -0.93181 | -0.27743 | c | -3.05109 | -2.21563 | -0.20140 | c | -2.52822 | -2.80006 | -1.38986 | c | -1.31853 | -3.54062 | -1.31112 | c | -0.56021 | -3.73928 | -2.49642 | c | 0.85943 | -3.68619 | -2.41676 | c | 1.60081 | -3.42956 | -3.60191 | c | 2.75028 | -2.60235 | -3.52317 | c | 3.22981 | -1.98051 | -4.71333 | c | 3.72753 | -0.65706 | -4.63746 | c | 3.79109 | 0.12104 | -5.82843 | c | 3.47080 | 1.50599 | -5.75704 | c | 3.09019 | 2.18047 | -6.94464 | c | 2.05671 | 3.15693 | -6.87704 | c | 1.36083 | 3.49854 | -8.07098 | c | 1.95841 | 3.22132 | -9.34080 | c | 1.25993 | 3.54747 | -10.52901 | c | 1.85978 | 3.27596 | -11.79171 | c | 1.14260 | 3.57896 | -12.99362 | c | 1.75778 | 3.34806 | -14.25165 | c | 1.02916 | 3.59753 | -15.43958 | c | 1.64890 | 3.36521 | -16.71747 | c | 0.92410 | 3.61632 | -17.90265 | c | 1.55570 | 3.42669 | -19.15761 | c | -1.70272 | 3.33758 | 0.69950 | c | -2.35327 | 2.91385 | -0.49502 | c | -3.27052 | 1.83518 | -0.42613 | c | -3.57948 | 1.12124 | -1.61809 | c | -3.74648 | -0.28845 | -1.54575 | c | -3.60583 | -1.05516 | -2.73338 | c | -2.96460 | -2.32259 | -2.65745 | c | -2.41768 | -2.88375 | -3.84420 | c | -1.18648 | -3.58120 | -3.76536 | c | -0.41825 | -3.75261 | -4.95494 | c | 0.99272 | -3.65092 | -4.87501 | c | 1.72832 | -3.37792 | -6.06177 | c | 2.85356 | -2.50778 | -5.98325 | c | 3.30885 | -1.87319 | -7.16648 | c | 3.76420 | -0.52851 | -7.09111 | c | 3.78925 | 0.25300 | -8.28304 | c | 3.42482 | 1.61614 | -8.21160 | c | 3.02460 | 2.28410 | -9.40847 | c | 3.38685 | 1.74013 | -10.66742 | c | 2.95004 | 2.38220 | -11.85969 | c | 3.33694 | 1.84996 | -13.13404 | c | 2.89609 | 2.48150 | -14.31875 | c | 3.27647 | 1.94583 | -15.58231 | c | 2.80307 | 2.55463 | -16.79365 | c | 3.23968 | 2.07798 | -18.05914 | c | 2.74404 | 2.69751 | -19.21982 | c | -1.80749 | 3.27890 | -1.76002 | c | -2.44098 | 2.83442 | -2.95110 | c | -3.32384 | 1.72222 | -2.88211 | c | -3.60183 | 0.99506 | -4.07335 | c | -3.72070 | -0.41436 | -4.00059 | c | -3.55421 | -1.17936 | -5.19296 | c | -2.87130 | -2.41995 | -5.11669 | c | -2.31281 | -2.96793 | -6.30311 | c | -1.05094 | -3.62586 | -6.22458 | c | -0.28025 | -3.76572 | -7.40725 | c | 1.12922 | -3.61670 | -7.32745 | c | 1.85375 | -3.30770 | -8.51786 | c | 2.93993 | -2.40759 | -8.43889 | c | 3.38492 | -1.76152 | -9.62983 | c | 3.79400 | -0.39927 | -9.55464 | c | 3.80128 | 0.37681 | -10.73739 | c | 3.80940 | -0.27627 | -12.00627 | c | 3.79859 | 0.50716 | -13.20365 | c | 3.84456 | -0.14071 | -14.46069 | c | 3.77318 | 0.63348 | -15.65067 | c | 3.84143 | -0.00972 | -16.93542 | c | 3.81715 | 0.75147 | -18.11553 | c | 4.00195 | 0.05942 | -19.34609 | c | -1.90316 | 3.21205 | -4.21633 | c | -2.52569 | 2.74715 | -5.41217 | c | -3.36849 | 1.60668 | -5.34270 | c | -3.62872 | 0.87521 | -6.53132 | c | -3.69982 | -0.54641 | -6.45878 | c | -3.50058 | -1.30068 | -7.64504 | c | -2.77672 | -2.51683 | -7.56869 | c | -2.19117 | -3.04224 | -8.76125 | c | -0.91753 | -3.65088 | -8.68216 | c | -0.14290 | -3.77844 | -9.87018 | c | 1.26754 | -3.57908 | -9.79056 | c | 1.97677 | -3.25131 | -10.96961 | c | 3.04144 | -2.30863 | -10.89124 | c | 3.44919 | -1.63704 | -12.08166 | c | 3.13305 | -2.20433 | -13.35791 | c | 3.52386 | -1.53244 | -14.53411 | c | 3.19340 | -2.08964 | -15.80638 | c | 3.56977 | -1.40804 | -17.01012 | c | 3.31842 | -1.99449 | -18.26588 | c | 3.76639 | -1.28825 | -19.41907 | c | -0.68627 | 3.67691 | -6.74065 | c | -2.00711 | 3.14726 | -6.67389 | c | -2.60575 | 2.65416 | -7.86520 | c | -3.40788 | 1.49021 | -7.79528 | c | -3.64138 | 0.74429 | -8.99172 | c | -3.66297 | -0.66917 | -8.91846 | c | -3.45294 | -1.42042 | -10.10680 | c | -2.68066 | -2.61903 | -10.03080 | c | -2.08031 | -3.11776 | -11.21165 | c | -0.78038 | -3.68627 | -11.13270 | c | 0.00411 | -3.76981 | -12.32470 | c | 1.38996 | -3.52605 | -12.24436 | c | 2.09998 | -3.18535 | -13.43627 | c | 1.53046 | -3.48311 | -14.69414 | c | 2.20858 | -3.08412 | -15.88556 | c | 1.65879 | -3.40705 | -17.16986 | c | 2.34221 | -3.04732 | -18.34458 | c | 1.79338 | -3.49277 | -19.58606 | c | -0.80232 | 3.64417 | -9.20362 | c | -2.09802 | 3.07195 | -9.13616 | c | -2.68803 | 2.57132 | -10.32550 | c | -3.45726 | 1.36988 | -10.25609 | c | -3.65621 | 0.61929 | -11.44161 | c | -3.63095 | -0.79628 | -11.36825 | c | -3.37968 | -1.54090 | -12.56444 | c | -2.57615 | -2.69720 | -12.48753 | c | -1.96775 | -3.19270 | -13.67813 | c | -0.64037 | -3.71683 | -13.59923 | c | 0.13720 | -3.77584 | -14.77442 | c | -0.50500 | -3.70561 | -16.05137 | c | 0.27391 | -3.75107 | -17.25164 | c | -0.35915 | -3.75486 | -18.50909 | c | 0.47642 | -3.84735 | -19.66502 | c | -0.91530 | 3.60734 | -11.65403 | c | -2.18867 | 2.99549 | -11.58644 | c | -2.76182 | 2.46436 | -12.78674 | c | -3.48141 | 1.25131 | -12.71621 | c | -3.67682 | 0.49792 | -13.90695 | c | -3.60007 | -0.92903 | -13.83398 | c | -3.32235 | -1.65433 | -15.01264 | c | -2.47301 | -2.79239 | -14.93554 | c | -1.82244 | -3.23551 | -16.13077 | c | -2.34649 | -2.86983 | -17.41150 | c | -1.72401 | -3.32420 | -18.58809 | c | -2.36334 | -3.01466 | -19.83150 | c | -1.02485 | 3.58291 | -14.11648 | c | -2.29323 | 2.92157 | -14.05056 | c | -2.83414 | 2.36913 | -15.23407 | c | -3.51651 | 1.12861 | -15.16344 | c | -3.65174 | 0.35720 | -16.36414 | c | -3.52962 | -1.03687 | -16.28989 | c | -3.24460 | -1.75814 | -17.48992 | c | -3.50719 | -1.17768 | -18.74640 | c | -3.24120 | -1.97419 | -19.90719 | c | -1.13655 | 3.50938 | -16.57781 | c | -2.35713 | 2.82050 | -16.51140 | c | -2.88818 | 2.26771 | -17.71182 | c | -3.53431 | 0.99023 | -17.63971 | c | -3.68239 | 0.23814 | -18.82002 | c | -3.66425 | 0.95517 | -20.06384 | c | -1.23830 | 3.47812 | -19.03504 | c | -0.56339 | 3.75998 | -20.27875 | c | -2.45207 | 2.74192 | -18.96853 | c | -3.07365 | 2.17865 | -20.13472 | c | -0.81461 | 3.74333 | 20.33899 | c | 0.79142 | 3.74896 | -20.33896 | h | 1.14804 | 3.94186 | 21.17350 | h | 4.07721 | 0.49739 | 20.95560 | h | 2.98218 | 2.73835 | 21.08547 | h | 2.10311 | -3.56976 | 20.72533 | h | 3.70347 | -1.66027 | 20.86319 | h | -2.40480 | -3.48784 | 20.48129 | h | 0.00211 | -4.12268 | 20.62492 | h | -4.25191 | 0.61028 | 20.24577 | h | -3.81733 | -1.84207 | 20.37733 | h | -3.21021 | 2.44665 | 20.19441 | h | 3.19497 | 2.46775 | -20.19438 | h | 4.24661 | 0.63730 | -20.24598 | h | 3.82739 | -1.81750 | -20.37764 | h | 2.42659 | -3.47306 | -20.48113 | h | 0.02361 | -4.12464 | -20.62468 | h | -2.08171 | -3.58436 | -20.72505 | h | -3.69179 | -1.68235 | -20.86322 | h | -4.07854 | 0.47079 | -20.95606 | h | -1.17314 | 3.93345 | -21.17333 | h | -2.99775 | 2.71906 | -21.08572 | h | -1.35204 | 3.90829 | 21.27895 | h | 1.32814 | 3.91798 | -21.27847 | c | 2.83469 | 6.57157 | -7.19771 | c | 2.42358 | 6.73365 | -5.89352 | c | 3.39523 | 6.30032 | -4.94634 | c | 4.43382 | 5.61892 | -5.53757 | s | 4.33682 | 5.69431 | -7.27893 | h | 1.41073 | 7.01555 | -5.60007 | h | 3.24560 | 6.37846 | -3.86690 | c | -2.82254 | 6.57400 | -12.37977 | c | -3.23626 | 6.38003 | -11.09225 | c | -2.25528 | 6.78960 | -10.13598 | c | -1.04748 | 7.07805 | -10.72581 | s | -1.17867 | 7.05751 | -12.46981 | h | -3.38238 | 6.30400 | -13.27380 | h | -4.13491 | 5.83712 | -10.80294 | h | -2.41780 | 6.73321 | -9.05748 | c | 6.72811 | 2.44539 | -2.01034 | c | 6.56405 | 2.85590 | -0.70609 | c | 6.91506 | 1.85129 | 0.24101 | c | 7.13142 | 0.62783 | -0.35029 | s | 7.11983 | 0.75018 | -2.09159 | h | 6.07450 | 3.78662 | -0.41254 | h | 6.86929 | 2.01371 | 1.32049 | c | 0.20548 | 7.15282 | -10.02462 | c | 1.43887 | 7.01038 | -10.61566 | c | 2.46272 | 6.71993 | -9.66845 | c | 2.04328 | 6.85870 | -8.36435 | s | 0.32805 | 7.14813 | -8.28322 | h | 1.60354 | 6.97476 | -11.69515 | h | 3.42088 | 6.28717 | -9.96230 | c | 5.34772 | 4.75816 | -4.83702 | c | 6.09037 | 3.76218 | -5.42826 | c | 6.58108 | 2.81785 | -4.48114 | c | 6.39426 | 3.21855 | -3.17691 | s | 5.42847 | 4.66559 | -3.09568 | h | 6.17751 | 3.61769 | -6.50774 | h | 6.92333 | 1.82335 | -4.77472 | c | 7.13159 | -0.62786 | 0.35022 | c | 6.91594 | -1.85150 | -0.24116 | c | 6.56503 | -2.85635 | 0.70592 | c | 6.72851 | -2.44563 | 2.01017 | s | 7.11952 | -0.75018 | 2.09151 | h | 6.87058 | -2.01399 | -1.32064 | h | 6.07587 | -3.78748 | 0.41233 | s | -1.17825 | -7.05750 | 12.46996 | c | -2.82206 | -6.57385 | 12.38025 | c | -3.23586 | -6.37967 | 11.09283 | c | -1.04738 | -7.07787 | 10.72595 | c | 1.43895 | -7.01053 | 10.61563 | c | -2.25514 | -6.78920 | 10.13629 | c | 0.20550 | -7.15276 | 10.02464 | c | 2.46280 | -6.72015 | 9.66838 | h | 1.60366 | -6.97502 | 11.69512 | h | -4.13435 | -5.83668 | 10.80346 | s | 0.32799 | -7.14796 | 8.28325 | c | 2.04325 | -6.85879 | 8.36431 | h | 3.42109 | -6.28752 | 9.96219 | h | -2.41799 | -6.73257 | 9.05785 | s | 4.33695 | -5.69463 | 7.27883 | c | 2.83465 | -6.57169 | 7.19764 | c | 2.42346 | -6.73363 | 5.89345 | c | 4.43387 | -5.61917 | 5.53747 | c | 6.09075 | -3.76256 | 5.42819 | c | 3.39513 | -6.30039 | 4.94626 | c | 5.34790 | -4.75845 | 4.83692 | c | 6.58157 | -2.81819 | 4.48105 | h | 6.17798 | -3.61811 | 6.50767 | h | 1.41057 | -7.01535 | 5.60002 | s | 5.42856 | -4.66584 | 3.09560 | c | 6.39462 | -3.21884 | 3.17683 | h | 6.92401 | -1.82365 | 4.77467 | h | 3.24544 | -6.37844 | 3.86682 | h | -3.38185 | -6.30390 | 13.27434 | geometry_end | ********** DONE: Parse input *********** ********** START: Geometry optimization ********** ********** START: PM3-D-SCF ********** SCF iter=0: RMS density=58.787753826796155 SCF iter=1: RMS density=21.533104488511167 SCF iter=2: RMS density=13.269780123386894 SCF iter=3: RMS density=11.927417646020425 SCF iter=4: RMS density=11.308878599367061 SCF iter=5: RMS density=10.863782684545834 SCF iter=6: RMS density=10.440284692163139 SCF iter=7: RMS density=9.903103704401319 SCF iter=8: RMS density=9.525638186500997 SCF iter=9: RMS density=9.164539893910243 SCF iter=10: RMS density=8.818730849564755 SCF iter=11: RMS density=8.487812138123015 SCF iter=12: RMS density=8.187447094840863 SCF iter=13: RMS density=8.037635349037648 SCF iter=14: RMS density=7.754715397577918 SCF iter=15: RMS density=7.468741120720107 SCF iter=16: RMS density=7.191370853701235 SCF iter=17: RMS density=6.924187571508956 SCF iter=18: RMS density=6.667356130701478 SCF iter=19: RMS density=6.420677323014948 SCF iter=20: RMS density=6.183832996414768 SCF iter=21: RMS density=5.956464199257997 SCF iter=22: RMS density=5.738201235322552 SCF iter=23: RMS density=5.528676658986509 SCF iter=24: RMS density=5.327531285166144 SCF iter=25: RMS density=5.134417027782507 SCF iter=26: RMS density=4.948998184969339 SCF iter=27: RMS density=4.770951920586270 SCF iter=28: RMS density=4.599968313949371 SCF iter=29: RMS density=4.435750172639366 SCF iter=30: RMS density=4.278012714977886 SCF iter=31: RMS density=4.126483182480362 SCF iter=32: RMS density=3.980900417289092 SCF iter=33: RMS density=3.841014425272413 SCF iter=34: RMS density=3.706585937137159 SCF iter=35: RMS density=3.577385974934572 SCF iter=36: RMS density=3.453195428323361 SCF iter=37: RMS density=3.333804643099187 SCF iter=38: RMS density=3.219013023345150 SCF iter=39: RMS density=3.108628647837649 SCF iter=40: RMS density=3.002467900891771 SCF iter=41: RMS density=2.900355117551651 SCF iter=42: RMS density=2.802122242859945 SCF iter=43: RMS density=2.707608504839418 SCF iter=44: RMS density=2.616660100764260 SCF iter=45: RMS density=2.529129896267951 SCF iter=46: RMS density=2.444877136827519 SCF iter=47: RMS density=2.363767171161827 SCF iter=48: RMS density=2.285671186091674 SCF iter=49: RMS density=2.210465952420145 SCF iter=50: RMS density=2.138033581405368 SCF iter=51: RMS density=2.068261291414423 SCF iter=52: RMS density=2.001041184360103 SCF iter=53: RMS density=1.936270031539295 SCF iter=54: RMS density=1.873849068505059 SCF iter=55: RMS density=1.813683798619793 SCF iter=56: RMS density=1.755683804948550 SCF iter=57: RMS density=1.699762570166677 SCF iter=58: RMS density=1.645837304165721 SCF iter=59: RMS density=1.593828779055609 SCF iter=60: RMS density=1.543661171269743 SCF iter=61: RMS density=1.495261910492267 SCF iter=62: RMS density=1.448561535135540 SCF iter=63: RMS density=1.403493554106113 SCF iter=64: RMS density=1.359994314606630 SCF iter=65: RMS density=1.318002875730256 SCF iter=66: RMS density=1.277460887612104 SCF iter=67: RMS density=1.238312475911550 SCF iter=68: RMS density=1.200504131406522 SCF iter=69: RMS density=1.163984604488825 SCF iter=70: RMS density=1.128704804357328 SCF iter=71: RMS density=1.094617702712901 SCF iter=72: RMS density=1.061678241766077 SCF iter=73: RMS density=1.029843246375568 SCF iter=74: RMS density=0.999071340142103 SCF iter=75: RMS density=0.969322865288647 SCF iter=76: RMS density=0.940559806164560 SCF iter=77: RMS density=0.912745716217105 SCF iter=78: RMS density=0.885845648279772 SCF iter=79: RMS density=0.859826088032667 SCF iter=80: RMS density=0.834654890495800 SCF iter=81: RMS density=0.810301219421515 SCF iter=82: RMS density=0.786735489457585 SCF iter=83: RMS density=0.763929310957626 SCF iter=84: RMS density=0.741855437320429 SCF iter=85: RMS density=0.720487714744468 SCF iter=86: RMS density=0.699801034288882 SCF iter=87: RMS density=0.679771286136020 SCF iter=88: RMS density=0.660375315955912 SCF iter=89: RMS density=0.641590883276159 SCF iter=90: RMS density=0.623396621765947 SCF iter=91: RMS density=0.605772001345576 SCF iter=92: RMS density=0.588697292037816 SCF iter=93: RMS density=0.572153529480233 SCF iter=94: RMS density=0.556122482021576 SCF iter=95: RMS density=0.540586619328281 SCF iter=96: RMS density=0.525529082431182 SCF iter=97: RMS density=0.510933655144576 SCF iter=98: RMS density=0.496784736793615 SCF iter=99: RMS density=0.483067316188830 SCF iter=100: RMS density=0.469766946788704 SCF iter=101: RMS density=0.456869722994816 SCF iter=102: RMS density=0.444362257525859 SCF iter=103: RMS density=0.432231659819810 SCF iter=104: RMS density=0.420465515415544 SCF iter=105: RMS density=0.409051866267642 SCF iter=106: RMS density=0.397979191950246 SCF iter=107: RMS density=0.387236391707809 SCF iter=108: RMS density=0.376812767312760 SCF iter=109: RMS density=0.366698006691703 SCF iter=110: RMS density=0.356882168283917 SCF iter=111: RMS density=0.347355666097353 SCF iter=112: RMS density=0.338109255429209 SCF iter=113: RMS density=0.329134019219558 SCF iter=114: RMS density=0.320421355008199 SCF iter=115: RMS density=0.311962962466110 SCF iter=116: RMS density=0.303750831474524 SCF iter=117: RMS density=0.295777230725680 SCF iter=118: RMS density=0.288034696820826 SCF iter=119: RMS density=0.280516023841985 SCF iter=120: RMS density=0.273214253375268 SCF iter=121: RMS density=0.266122664964699 SCF iter=122: RMS density=0.259234766976193 SCF iter=123: RMS density=0.016143633668853 SCF iter=124: RMS density=0.015747038870553 SCF iter=125: RMS density=0.006265021725683 SCF iter=126: RMS density=0.005823445691056 SCF iter=127: RMS density=0.005538380110772 SCF iter=128: RMS density=0.004670978784073 SCF iter=129: RMS density=0.004568946695491 SCF iter=130: RMS density=0.002136067100218 SCF iter=131: RMS density=0.002096418206618 SCF iter=132: RMS density=0.001074283759495 SCF iter=133: RMS density=0.001053535248543 SCF iter=134: RMS density=0.000710983295568 SCF iter=135: RMS density=0.000767600546264 SCF iter=136: RMS density=0.000830671128272 SCF iter=137: RMS density=0.000859062589523 SCF iter=138: RMS density=0.001062193796407 SCF iter=139: RMS density=0.001072185636565 SCF iter=140: RMS density=0.000928777990075 SCF iter=141: RMS density=0.000943286112379 SCF iter=142: RMS density=0.000942818200790 SCF iter=143: RMS density=0.000942838781850 SCF iter=144: RMS density=0.001136769371137 SCF iter=145: RMS density=0.001211061905911 SCF iter=146: RMS density=0.000279242492456 SCF iter=147: RMS density=0.000278609305187 SCF iter=148: RMS density=0.000278402641697 SCF iter=149: RMS density=0.000278422302885 SCF iter=150: RMS density=0.001262681220922 SCF iter=151: RMS density=0.001320018778811 SCF iter=152: RMS density=0.000216283464491 SCF iter=153: RMS density=0.000217045734800 SCF iter=154: RMS density=0.000214417512162 SCF iter=155: RMS density=0.000316420872954 SCF iter=156: RMS density=0.001324265324601 SCF iter=157: RMS density=0.001328631321118 SCF iter=158: RMS density=0.001430614471580 SCF iter=159: RMS density=0.001262006220700 SCF iter=160: RMS density=0.000029412486947 SCF iter=161: RMS density=0.000028341560619 SCF iter=162: RMS density=0.000032743779289 SCF iter=163: RMS density=0.000029078621278 SCF iter=164: RMS density=0.000078464934722 SCF iter=165: RMS density=0.000001770045285 SCF iter=166: RMS density=0.000001195637975 SCF iter=167: RMS density=0.000000842037276 PM3-D-SCF met convergence criterion(^^b | i-th | occ/unocc | e[a.u.] | e[eV] | Energy of MO: 0 occ -1.743301e+00 -4.743802e+01 Energy of MO: 1 occ -1.731976e+00 -4.712984e+01 Energy of MO: 2 occ -1.714935e+00 -4.666612e+01 Energy of MO: 3 occ -1.693314e+00 -4.607778e+01 Energy of MO: 4 occ -1.693165e+00 -4.607372e+01 Energy of MO: 5 occ -1.691851e+00 -4.603799e+01 Energy of MO: 6 occ -1.682707e+00 -4.578915e+01 Energy of MO: 7 occ -1.682014e+00 -4.577029e+01 Energy of MO: 8 occ -1.666482e+00 -4.534764e+01 Energy of MO: 9 occ -1.665952e+00 -4.533321e+01 Energy of MO: 10 occ -1.663125e+00 -4.525629e+01 Energy of MO: 11 occ -1.644873e+00 -4.475963e+01 Energy of MO: 12 occ -1.643777e+00 -4.472981e+01 Energy of MO: 13 occ -1.629463e+00 -4.434031e+01 Energy of MO: 14 occ -1.617989e+00 -4.402807e+01 Energy of MO: 15 occ -1.616046e+00 -4.397520e+01 Energy of MO: 16 occ -1.591524e+00 -4.330793e+01 Energy of MO: 17 occ -1.586214e+00 -4.316343e+01 Energy of MO: 18 occ -1.582879e+00 -4.307267e+01 Energy of MO: 19 occ -1.560803e+00 -4.247196e+01 Energy of MO: 20 occ -1.560709e+00 -4.246941e+01 Energy of MO: 21 occ -1.551638e+00 -4.222255e+01 Energy of MO: 22 occ -1.551176e+00 -4.221000e+01 Energy of MO: 23 occ -1.550732e+00 -4.219789e+01 Energy of MO: 24 occ -1.549683e+00 -4.216937e+01 Energy of MO: 25 occ -1.544127e+00 -4.201816e+01 Energy of MO: 26 occ -1.537618e+00 -4.184106e+01 Energy of MO: 27 occ -1.536566e+00 -4.181243e+01 Energy of MO: 28 occ -1.519111e+00 -4.133743e+01 Energy of MO: 29 occ -1.518550e+00 -4.132218e+01 Energy of MO: 30 occ -1.509404e+00 -4.107331e+01 Energy of MO: 31 occ -1.508895e+00 -4.105944e+01 Energy of MO: 32 occ -1.501600e+00 -4.086093e+01 Energy of MO: 33 occ -1.498250e+00 -4.076978e+01 Energy of MO: 34 occ -1.494586e+00 -4.067008e+01 Energy of MO: 35 occ -1.489035e+00 -4.051902e+01 Energy of MO: 36 occ -1.487310e+00 -4.047209e+01 Energy of MO: 37 occ -1.476590e+00 -4.018038e+01 Energy of MO: 38 occ -1.471104e+00 -4.003110e+01 Energy of MO: 39 occ -1.467975e+00 -3.994596e+01 Energy of MO: 40 occ -1.465093e+00 -3.986752e+01 Energy of MO: 41 occ -1.464011e+00 -3.983808e+01 Energy of MO: 42 occ -1.459244e+00 -3.970837e+01 Energy of MO: 43 occ -1.452163e+00 -3.951568e+01 Energy of MO: 44 occ -1.444353e+00 -3.930315e+01 Energy of MO: 45 occ -1.436491e+00 -3.908921e+01 Energy of MO: 46 occ -1.434568e+00 -3.903688e+01 Energy of MO: 47 occ -1.422216e+00 -3.870077e+01 Energy of MO: 48 occ -1.419823e+00 -3.863566e+01 Energy of MO: 49 occ -1.417544e+00 -3.857365e+01 Energy of MO: 50 occ -1.404049e+00 -3.820642e+01 Energy of MO: 51 occ -1.401464e+00 -3.813607e+01 Energy of MO: 52 occ -1.399471e+00 -3.808185e+01 Energy of MO: 53 occ -1.395420e+00 -3.797162e+01 Energy of MO: 54 occ -1.381395e+00 -3.758998e+01 Energy of MO: 55 occ -1.380932e+00 -3.757738e+01 Energy of MO: 56 occ -1.377467e+00 -3.748310e+01 Energy of MO: 57 occ -1.374375e+00 -3.739896e+01 Energy of MO: 58 occ -1.373329e+00 -3.737048e+01 Energy of MO: 59 occ -1.369764e+00 -3.727348e+01 Energy of MO: 60 occ -1.367607e+00 -3.721479e+01 Energy of MO: 61 occ -1.364533e+00 -3.713114e+01 Energy of MO: 62 occ -1.363220e+00 -3.709541e+01 Energy of MO: 63 occ -1.362727e+00 -3.708197e+01 Energy of MO: 64 occ -1.361026e+00 -3.703570e+01 Energy of MO: 65 occ -1.350518e+00 -3.674977e+01 Energy of MO: 66 occ -1.348626e+00 -3.669827e+01 Energy of MO: 67 occ -1.347632e+00 -3.667124e+01 Energy of MO: 68 occ -1.344910e+00 -3.659717e+01 Energy of MO: 69 occ -1.333954e+00 -3.629904e+01 Energy of MO: 70 occ -1.331593e+00 -3.623479e+01 Energy of MO: 71 occ -1.328795e+00 -3.615865e+01 Energy of MO: 72 occ -1.325309e+00 -3.606378e+01 Energy of MO: 73 occ -1.318946e+00 -3.589063e+01 Energy of MO: 74 occ -1.318223e+00 -3.587095e+01 Energy of MO: 75 occ -1.317762e+00 -3.585840e+01 Energy of MO: 76 occ -1.308523e+00 -3.560700e+01 Energy of MO: 77 occ -1.307895e+00 -3.558992e+01 Energy of MO: 78 occ -1.300409e+00 -3.538621e+01 Energy of MO: 79 occ -1.283434e+00 -3.492431e+01 Energy of MO: 80 occ -1.281576e+00 -3.487374e+01 Energy of MO: 81 occ -1.279395e+00 -3.481439e+01 Energy of MO: 82 occ -1.278200e+00 -3.478187e+01 Energy of MO: 83 occ -1.271640e+00 -3.460337e+01 Energy of MO: 84 occ -1.269918e+00 -3.455650e+01 Energy of MO: 85 occ -1.256966e+00 -3.420407e+01 Energy of MO: 86 occ -1.253418e+00 -3.410752e+01 Energy of MO: 87 occ -1.247323e+00 -3.394165e+01 Energy of MO: 88 occ -1.238067e+00 -3.368977e+01 Energy of MO: 89 occ -1.235586e+00 -3.362229e+01 Energy of MO: 90 occ -1.224285e+00 -3.331476e+01 Energy of MO: 91 occ -1.223127e+00 -3.328323e+01 Energy of MO: 92 occ -1.222554e+00 -3.326765e+01 Energy of MO: 93 occ -1.218676e+00 -3.316212e+01 Energy of MO: 94 occ -1.203981e+00 -3.276224e+01 Energy of MO: 95 occ -1.200637e+00 -3.267125e+01 Energy of MO: 96 occ -1.196781e+00 -3.256633e+01 Energy of MO: 97 occ -1.196601e+00 -3.256143e+01 Energy of MO: 98 occ -1.192523e+00 -3.245046e+01 Energy of MO: 99 occ -1.191537e+00 -3.242364e+01 Energy of MO: 100 occ -1.189898e+00 -3.237904e+01 Energy of MO: 101 occ -1.188383e+00 -3.233781e+01 Energy of MO: 102 occ -1.186752e+00 -3.229343e+01 Energy of MO: 103 occ -1.183275e+00 -3.219882e+01 Energy of MO: 104 occ -1.181978e+00 -3.216350e+01 Energy of MO: 105 occ -1.181235e+00 -3.214330e+01 Energy of MO: 106 occ -1.177290e+00 -3.203595e+01 Energy of MO: 107 occ -1.174300e+00 -3.195458e+01 Energy of MO: 108 occ -1.168894e+00 -3.180749e+01 Energy of MO: 109 occ -1.168334e+00 -3.179224e+01 Energy of MO: 110 occ -1.163264e+00 -3.165428e+01 Energy of MO: 111 occ -1.161051e+00 -3.159406e+01 Energy of MO: 112 occ -1.158505e+00 -3.152478e+01 Energy of MO: 113 occ -1.157597e+00 -3.150006e+01 Energy of MO: 114 occ -1.156233e+00 -3.146294e+01 Energy of MO: 115 occ -1.152927e+00 -3.137299e+01 Energy of MO: 116 occ -1.142183e+00 -3.108062e+01 Energy of MO: 117 occ -1.141426e+00 -3.106004e+01 Energy of MO: 118 occ -1.138493e+00 -3.098021e+01 Energy of MO: 119 occ -1.137516e+00 -3.095363e+01 Energy of MO: 120 occ -1.130554e+00 -3.076420e+01 Energy of MO: 121 occ -1.129076e+00 -3.072397e+01 Energy of MO: 122 occ -1.128026e+00 -3.069541e+01 Energy of MO: 123 occ -1.124354e+00 -3.059547e+01 Energy of MO: 124 occ -1.119333e+00 -3.045885e+01 Energy of MO: 125 occ -1.116850e+00 -3.039128e+01 Energy of MO: 126 occ -1.116441e+00 -3.038014e+01 Energy of MO: 127 occ -1.112287e+00 -3.026711e+01 Energy of MO: 128 occ -1.102395e+00 -2.999794e+01 Energy of MO: 129 occ -1.102054e+00 -2.998866e+01 Energy of MO: 130 occ -1.096514e+00 -2.983792e+01 Energy of MO: 131 occ -1.095927e+00 -2.982194e+01 Energy of MO: 132 occ -1.091794e+00 -2.970945e+01 Energy of MO: 133 occ -1.086239e+00 -2.955830e+01 Energy of MO: 134 occ -1.082134e+00 -2.944660e+01 Energy of MO: 135 occ -1.081170e+00 -2.942036e+01 Energy of MO: 136 occ -1.079430e+00 -2.937303e+01 Energy of MO: 137 occ -1.075690e+00 -2.927126e+01 Energy of MO: 138 occ -1.074971e+00 -2.925170e+01 Energy of MO: 139 occ -1.069065e+00 -2.909098e+01 Energy of MO: 140 occ -1.062418e+00 -2.891009e+01 Energy of MO: 141 occ -1.056950e+00 -2.876130e+01 Energy of MO: 142 occ -1.052727e+00 -2.864638e+01 Energy of MO: 143 occ -1.049749e+00 -2.856535e+01 Energy of MO: 144 occ -1.048894e+00 -2.854208e+01 Energy of MO: 145 occ -1.046444e+00 -2.847541e+01 Energy of MO: 146 occ -1.046247e+00 -2.847006e+01 Energy of MO: 147 occ -1.037048e+00 -2.821974e+01 Energy of MO: 148 occ -1.036743e+00 -2.821144e+01 Energy of MO: 149 occ -1.033841e+00 -2.813246e+01 Energy of MO: 150 occ -1.028274e+00 -2.798098e+01 Energy of MO: 151 occ -1.026949e+00 -2.794492e+01 Energy of MO: 152 occ -1.026407e+00 -2.793018e+01 Energy of MO: 153 occ -1.022238e+00 -2.781674e+01 Energy of MO: 154 occ -1.022137e+00 -2.781400e+01 Energy of MO: 155 occ -1.021720e+00 -2.780264e+01 Energy of MO: 156 occ -1.020847e+00 -2.777888e+01 Energy of MO: 157 occ -1.015950e+00 -2.764563e+01 Energy of MO: 158 occ -1.015623e+00 -2.763673e+01 Energy of MO: 159 occ -1.015582e+00 -2.763562e+01 Energy of MO: 160 occ -1.012664e+00 -2.755620e+01 Energy of MO: 161 occ -1.011396e+00 -2.752170e+01 Energy of MO: 162 occ -1.008548e+00 -2.744422e+01 Energy of MO: 163 occ -1.007889e+00 -2.742627e+01 Energy of MO: 164 occ -1.007123e+00 -2.740543e+01 Energy of MO: 165 occ -1.006241e+00 -2.738143e+01 Energy of MO: 166 occ -1.001479e+00 -2.725184e+01 Energy of MO: 167 occ -9.978710e-01 -2.715367e+01 Energy of MO: 168 occ -9.969862e-01 -2.712959e+01 Energy of MO: 169 occ -9.962658e-01 -2.710999e+01 Energy of MO: 170 occ -9.902054e-01 -2.694508e+01 Energy of MO: 171 occ -9.898280e-01 -2.693481e+01 Energy of MO: 172 occ -9.891396e-01 -2.691607e+01 Energy of MO: 173 occ -9.887016e-01 -2.690415e+01 Energy of MO: 174 occ -9.872316e-01 -2.686415e+01 Energy of MO: 175 occ -9.842227e-01 -2.678228e+01 Energy of MO: 176 occ -9.841785e-01 -2.678107e+01 Energy of MO: 177 occ -9.828027e-01 -2.674364e+01 Energy of MO: 178 occ -9.820458e-01 -2.672304e+01 Energy of MO: 179 occ -9.809826e-01 -2.669411e+01 Energy of MO: 180 occ -9.801834e-01 -2.667236e+01 Energy of MO: 181 occ -9.745343e-01 -2.651864e+01 Energy of MO: 182 occ -9.740665e-01 -2.650591e+01 Energy of MO: 183 occ -9.722490e-01 -2.645645e+01 Energy of MO: 184 occ -9.714276e-01 -2.643410e+01 Energy of MO: 185 occ -9.710158e-01 -2.642290e+01 Energy of MO: 186 occ -9.702636e-01 -2.640243e+01 Energy of MO: 187 occ -9.623549e-01 -2.618722e+01 Energy of MO: 188 occ -9.615373e-01 -2.616497e+01 Energy of MO: 189 occ -9.605458e-01 -2.613799e+01 Energy of MO: 190 occ -9.601852e-01 -2.612818e+01 Energy of MO: 191 occ -9.571460e-01 -2.604548e+01 Energy of MO: 192 occ -9.555065e-01 -2.600086e+01 Energy of MO: 193 occ -9.538931e-01 -2.595696e+01 Energy of MO: 194 occ -9.523667e-01 -2.591543e+01 Energy of MO: 195 occ -9.502531e-01 -2.585791e+01 Energy of MO: 196 occ -9.476613e-01 -2.578738e+01 Energy of MO: 197 occ -9.463991e-01 -2.575304e+01 Energy of MO: 198 occ -9.380002e-01 -2.552449e+01 Energy of MO: 199 occ -9.374380e-01 -2.550919e+01 Energy of MO: 200 occ -9.363719e-01 -2.548018e+01 Energy of MO: 201 occ -9.262546e-01 -2.520487e+01 Energy of MO: 202 occ -9.242474e-01 -2.515025e+01 Energy of MO: 203 occ -9.178269e-01 -2.497554e+01 Energy of MO: 204 occ -9.159273e-01 -2.492385e+01 Energy of MO: 205 occ -9.155725e-01 -2.491420e+01 Energy of MO: 206 occ -9.137109e-01 -2.486354e+01 Energy of MO: 207 occ -9.126881e-01 -2.483571e+01 Energy of MO: 208 occ -9.104130e-01 -2.477380e+01 Energy of MO: 209 occ -9.053624e-01 -2.463636e+01 Energy of MO: 210 occ -9.051803e-01 -2.463141e+01 Energy of MO: 211 occ -8.985417e-01 -2.445076e+01 Energy of MO: 212 occ -8.981193e-01 -2.443927e+01 Energy of MO: 213 occ -8.978600e-01 -2.443221e+01 Energy of MO: 214 occ -8.902512e-01 -2.422516e+01 Energy of MO: 215 occ -8.889666e-01 -2.419021e+01 Energy of MO: 216 occ -8.866342e-01 -2.412674e+01 Energy of MO: 217 occ -8.854659e-01 -2.409495e+01 Energy of MO: 218 occ -8.844838e-01 -2.406822e+01 Energy of MO: 219 occ -8.841274e-01 -2.405852e+01 Energy of MO: 220 occ -8.832009e-01 -2.403331e+01 Energy of MO: 221 occ -8.828235e-01 -2.402304e+01 Energy of MO: 222 occ -8.823152e-01 -2.400921e+01 Energy of MO: 223 occ -8.712039e-01 -2.370685e+01 Energy of MO: 224 occ -8.705674e-01 -2.368953e+01 Energy of MO: 225 occ -8.672331e-01 -2.359880e+01 Energy of MO: 226 occ -8.672047e-01 -2.359803e+01 Energy of MO: 227 occ -8.639045e-01 -2.350823e+01 Energy of MO: 228 occ -8.637347e-01 -2.350360e+01 Energy of MO: 229 occ -8.610721e-01 -2.343115e+01 Energy of MO: 230 occ -8.596161e-01 -2.339153e+01 Energy of MO: 231 occ -8.595201e-01 -2.338892e+01 Energy of MO: 232 occ -8.594060e-01 -2.338581e+01 Energy of MO: 233 occ -8.576668e-01 -2.333849e+01 Energy of MO: 234 occ -8.567936e-01 -2.331473e+01 Energy of MO: 235 occ -8.565788e-01 -2.330888e+01 Energy of MO: 236 occ -8.532611e-01 -2.321860e+01 Energy of MO: 237 occ -8.528805e-01 -2.320824e+01 Energy of MO: 238 occ -8.508963e-01 -2.315425e+01 Energy of MO: 239 occ -8.498988e-01 -2.312711e+01 Energy of MO: 240 occ -8.486308e-01 -2.309260e+01 Energy of MO: 241 occ -8.470001e-01 -2.304823e+01 Energy of MO: 242 occ -8.441805e-01 -2.297150e+01 Energy of MO: 243 occ -8.433943e-01 -2.295011e+01 Energy of MO: 244 occ -8.412929e-01 -2.289293e+01 Energy of MO: 245 occ -8.403777e-01 -2.286803e+01 Energy of MO: 246 occ -8.393000e-01 -2.283870e+01 Energy of MO: 247 occ -8.392825e-01 -2.283822e+01 Energy of MO: 248 occ -8.373948e-01 -2.278685e+01 Energy of MO: 249 occ -8.354376e-01 -2.273360e+01 Energy of MO: 250 occ -8.313864e-01 -2.262336e+01 Energy of MO: 251 occ -8.298790e-01 -2.258234e+01 Energy of MO: 252 occ -8.296536e-01 -2.257620e+01 Energy of MO: 253 occ -8.293961e-01 -2.256920e+01 Energy of MO: 254 occ -8.280998e-01 -2.253392e+01 Energy of MO: 255 occ -8.260372e-01 -2.247780e+01 Energy of MO: 256 occ -8.259282e-01 -2.247483e+01 Energy of MO: 257 occ -8.255903e-01 -2.246563e+01 Energy of MO: 258 occ -8.213764e-01 -2.235097e+01 Energy of MO: 259 occ -8.172080e-01 -2.223754e+01 Energy of MO: 260 occ -8.161334e-01 -2.220830e+01 Energy of MO: 261 occ -8.156208e-01 -2.219435e+01 Energy of MO: 262 occ -8.136013e-01 -2.213939e+01 Energy of MO: 263 occ -8.110396e-01 -2.206969e+01 Energy of MO: 264 occ -8.104197e-01 -2.205282e+01 Energy of MO: 265 occ -8.073124e-01 -2.196827e+01 Energy of MO: 266 occ -8.072104e-01 -2.196549e+01 Energy of MO: 267 occ -8.044126e-01 -2.188936e+01 Energy of MO: 268 occ -8.043773e-01 -2.188840e+01 Energy of MO: 269 occ -7.982479e-01 -2.172161e+01 Energy of MO: 270 occ -7.976634e-01 -2.170570e+01 Energy of MO: 271 occ -7.956778e-01 -2.165167e+01 Energy of MO: 272 occ -7.948949e-01 -2.163036e+01 Energy of MO: 273 occ -7.914648e-01 -2.153703e+01 Energy of MO: 274 occ -7.864665e-01 -2.140101e+01 Energy of MO: 275 occ -7.855371e-01 -2.137572e+01 Energy of MO: 276 occ -7.851657e-01 -2.136562e+01 Energy of MO: 277 occ -7.840929e-01 -2.133642e+01 Energy of MO: 278 occ -7.827865e-01 -2.130087e+01 Energy of MO: 279 occ -7.801789e-01 -2.122992e+01 Energy of MO: 280 occ -7.796087e-01 -2.121440e+01 Energy of MO: 281 occ -7.788546e-01 -2.119388e+01 Energy of MO: 282 occ -7.697798e-01 -2.094694e+01 Energy of MO: 283 occ -7.696086e-01 -2.094228e+01 Energy of MO: 284 occ -7.672536e-01 -2.087820e+01 Energy of MO: 285 occ -7.623566e-01 -2.074495e+01 Energy of MO: 286 occ -7.615236e-01 -2.072228e+01 Energy of MO: 287 occ -7.610756e-01 -2.071009e+01 Energy of MO: 288 occ -7.551126e-01 -2.054782e+01 Energy of MO: 289 occ -7.545760e-01 -2.053322e+01 Energy of MO: 290 occ -7.543377e-01 -2.052674e+01 Energy of MO: 291 occ -7.542606e-01 -2.052464e+01 Energy of MO: 292 occ -7.520285e-01 -2.046390e+01 Energy of MO: 293 occ -7.512371e-01 -2.044237e+01 Energy of MO: 294 occ -7.504631e-01 -2.042130e+01 Energy of MO: 295 occ -7.474128e-01 -2.033830e+01 Energy of MO: 296 occ -7.465832e-01 -2.031573e+01 Energy of MO: 297 occ -7.440326e-01 -2.024632e+01 Energy of MO: 298 occ -7.424214e-01 -2.020248e+01 Energy of MO: 299 occ -7.406116e-01 -2.015323e+01 Energy of MO: 300 occ -7.405761e-01 -2.015226e+01 Energy of MO: 301 occ -7.395403e-01 -2.012408e+01 Energy of MO: 302 occ -7.385016e-01 -2.009581e+01 Energy of MO: 303 occ -7.384404e-01 -2.009415e+01 Energy of MO: 304 occ -7.382519e-01 -2.008902e+01 Energy of MO: 305 occ -7.372748e-01 -2.006243e+01 Energy of MO: 306 occ -7.365499e-01 -2.004270e+01 Energy of MO: 307 occ -7.362460e-01 -2.003443e+01 Energy of MO: 308 occ -7.358435e-01 -2.002348e+01 Energy of MO: 309 occ -7.355480e-01 -2.001544e+01 Energy of MO: 310 occ -7.343929e-01 -1.998401e+01 Energy of MO: 311 occ -7.337188e-01 -1.996567e+01 Energy of MO: 312 occ -7.336434e-01 -1.996361e+01 Energy of MO: 313 occ -7.326775e-01 -1.993733e+01 Energy of MO: 314 occ -7.322517e-01 -1.992574e+01 Energy of MO: 315 occ -7.290834e-01 -1.983953e+01 Energy of MO: 316 occ -7.284067e-01 -1.982111e+01 Energy of MO: 317 occ -7.283068e-01 -1.981840e+01 Energy of MO: 318 occ -7.259261e-01 -1.975361e+01 Energy of MO: 319 occ -7.248033e-01 -1.972306e+01 Energy of MO: 320 occ -7.245569e-01 -1.971635e+01 Energy of MO: 321 occ -7.229455e-01 -1.967251e+01 Energy of MO: 322 occ -7.220842e-01 -1.964907e+01 Energy of MO: 323 occ -7.216656e-01 -1.963768e+01 Energy of MO: 324 occ -7.210735e-01 -1.962157e+01 Energy of MO: 325 occ -7.207942e-01 -1.961397e+01 Energy of MO: 326 occ -7.199913e-01 -1.959212e+01 Energy of MO: 327 occ -7.183008e-01 -1.954611e+01 Energy of MO: 328 occ -7.178680e-01 -1.953434e+01 Energy of MO: 329 occ -7.177498e-01 -1.953112e+01 Energy of MO: 330 occ -7.141881e-01 -1.943420e+01 Energy of MO: 331 occ -7.122199e-01 -1.938064e+01 Energy of MO: 332 occ -7.101294e-01 -1.932376e+01 Energy of MO: 333 occ -7.083928e-01 -1.927650e+01 Energy of MO: 334 occ -7.075225e-01 -1.925282e+01 Energy of MO: 335 occ -7.061365e-01 -1.921511e+01 Energy of MO: 336 occ -7.060283e-01 -1.921216e+01 Energy of MO: 337 occ -7.040939e-01 -1.915952e+01 Energy of MO: 338 occ -6.987875e-01 -1.901513e+01 Energy of MO: 339 occ -6.979522e-01 -1.899240e+01 Energy of MO: 340 occ -6.951330e-01 -1.891568e+01 Energy of MO: 341 occ -6.933966e-01 -1.886843e+01 Energy of MO: 342 occ -6.933871e-01 -1.886817e+01 Energy of MO: 343 occ -6.910114e-01 -1.880353e+01 Energy of MO: 344 occ -6.906754e-01 -1.879438e+01 Energy of MO: 345 occ -6.878873e-01 -1.871852e+01 Energy of MO: 346 occ -6.877753e-01 -1.871547e+01 Energy of MO: 347 occ -6.868589e-01 -1.869053e+01 Energy of MO: 348 occ -6.851381e-01 -1.864371e+01 Energy of MO: 349 occ -6.846924e-01 -1.863158e+01 Energy of MO: 350 occ -6.842200e-01 -1.861872e+01 Energy of MO: 351 occ -6.838604e-01 -1.860894e+01 Energy of MO: 352 occ -6.837395e-01 -1.860565e+01 Energy of MO: 353 occ -6.833814e-01 -1.859590e+01 Energy of MO: 354 occ -6.780544e-01 -1.845095e+01 Energy of MO: 355 occ -6.774334e-01 -1.843405e+01 Energy of MO: 356 occ -6.769973e-01 -1.842218e+01 Energy of MO: 357 occ -6.764744e-01 -1.840795e+01 Energy of MO: 358 occ -6.745234e-01 -1.835486e+01 Energy of MO: 359 occ -6.731910e-01 -1.831861e+01 Energy of MO: 360 occ -6.722452e-01 -1.829287e+01 Energy of MO: 361 occ -6.718449e-01 -1.828198e+01 Energy of MO: 362 occ -6.710107e-01 -1.825928e+01 Energy of MO: 363 occ -6.702510e-01 -1.823860e+01 Energy of MO: 364 occ -6.697162e-01 -1.822405e+01 Energy of MO: 365 occ -6.690459e-01 -1.820581e+01 Energy of MO: 366 occ -6.684869e-01 -1.819060e+01 Energy of MO: 367 occ -6.682435e-01 -1.818398e+01 Energy of MO: 368 occ -6.679361e-01 -1.817561e+01 Energy of MO: 369 occ -6.659069e-01 -1.812039e+01 Energy of MO: 370 occ -6.655065e-01 -1.810950e+01 Energy of MO: 371 occ -6.647645e-01 -1.808931e+01 Energy of MO: 372 occ -6.646282e-01 -1.808560e+01 Energy of MO: 373 occ -6.642736e-01 -1.807595e+01 Energy of MO: 374 occ -6.634062e-01 -1.805235e+01 Energy of MO: 375 occ -6.632937e-01 -1.804928e+01 Energy of MO: 376 occ -6.631523e-01 -1.804544e+01 Energy of MO: 377 occ -6.628178e-01 -1.803634e+01 Energy of MO: 378 occ -6.624261e-01 -1.802568e+01 Energy of MO: 379 occ -6.614867e-01 -1.800011e+01 Energy of MO: 380 occ -6.597124e-01 -1.795183e+01 Energy of MO: 381 occ -6.566652e-01 -1.786891e+01 Energy of MO: 382 occ -6.557428e-01 -1.784381e+01 Energy of MO: 383 occ -6.538870e-01 -1.779331e+01 Energy of MO: 384 occ -6.530819e-01 -1.777140e+01 Energy of MO: 385 occ -6.530379e-01 -1.777021e+01 Energy of MO: 386 occ -6.519373e-01 -1.774026e+01 Energy of MO: 387 occ -6.517532e-01 -1.773525e+01 Energy of MO: 388 occ -6.517421e-01 -1.773495e+01 Energy of MO: 389 occ -6.512158e-01 -1.772063e+01 Energy of MO: 390 occ -6.480946e-01 -1.763569e+01 Energy of MO: 391 occ -6.480165e-01 -1.763357e+01 Energy of MO: 392 occ -6.469491e-01 -1.760452e+01 Energy of MO: 393 occ -6.452689e-01 -1.755880e+01 Energy of MO: 394 occ -6.439746e-01 -1.752358e+01 Energy of MO: 395 occ -6.437408e-01 -1.751722e+01 Energy of MO: 396 occ -6.419942e-01 -1.746969e+01 Energy of MO: 397 occ -6.410267e-01 -1.744336e+01 Energy of MO: 398 occ -6.403268e-01 -1.742432e+01 Energy of MO: 399 occ -6.399845e-01 -1.741500e+01 Energy of MO: 400 occ -6.397536e-01 -1.740872e+01 Energy of MO: 401 occ -6.388537e-01 -1.738423e+01 Energy of MO: 402 occ -6.376412e-01 -1.735124e+01 Energy of MO: 403 occ -6.363298e-01 -1.731555e+01 Energy of MO: 404 occ -6.357921e-01 -1.730092e+01 Energy of MO: 405 occ -6.344616e-01 -1.726472e+01 Energy of MO: 406 occ -6.340545e-01 -1.725364e+01 Energy of MO: 407 occ -6.338162e-01 -1.724716e+01 Energy of MO: 408 occ -6.332124e-01 -1.723072e+01 Energy of MO: 409 occ -6.320296e-01 -1.719854e+01 Energy of MO: 410 occ -6.318599e-01 -1.719392e+01 Energy of MO: 411 occ -6.312451e-01 -1.717719e+01 Energy of MO: 412 occ -6.310830e-01 -1.717278e+01 Energy of MO: 413 occ -6.291213e-01 -1.711940e+01 Energy of MO: 414 occ -6.287701e-01 -1.710984e+01 Energy of MO: 415 occ -6.286531e-01 -1.710666e+01 Energy of MO: 416 occ -6.283733e-01 -1.709904e+01 Energy of MO: 417 occ -6.281506e-01 -1.709299e+01 Energy of MO: 418 occ -6.279331e-01 -1.708706e+01 Energy of MO: 419 occ -6.277704e-01 -1.708264e+01 Energy of MO: 420 occ -6.274480e-01 -1.707386e+01 Energy of MO: 421 occ -6.264867e-01 -1.704771e+01 Energy of MO: 422 occ -6.242784e-01 -1.698762e+01 Energy of MO: 423 occ -6.222458e-01 -1.693231e+01 Energy of MO: 424 occ -6.216073e-01 -1.691493e+01 Energy of MO: 425 occ -6.199218e-01 -1.686907e+01 Energy of MO: 426 occ -6.193726e-01 -1.685412e+01 Energy of MO: 427 occ -6.189762e-01 -1.684334e+01 Energy of MO: 428 occ -6.174711e-01 -1.680238e+01 Energy of MO: 429 occ -6.161178e-01 -1.676555e+01 Energy of MO: 430 occ -6.158665e-01 -1.675871e+01 Energy of MO: 431 occ -6.143309e-01 -1.671693e+01 Energy of MO: 432 occ -6.142362e-01 -1.671435e+01 Energy of MO: 433 occ -6.116069e-01 -1.664280e+01 Energy of MO: 434 occ -6.111740e-01 -1.663102e+01 Energy of MO: 435 occ -6.107673e-01 -1.661996e+01 Energy of MO: 436 occ -6.107003e-01 -1.661813e+01 Energy of MO: 437 occ -6.105751e-01 -1.661473e+01 Energy of MO: 438 occ -6.101850e-01 -1.660411e+01 Energy of MO: 439 occ -6.095170e-01 -1.658593e+01 Energy of MO: 440 occ -6.091797e-01 -1.657676e+01 Energy of MO: 441 occ -6.082829e-01 -1.655235e+01 Energy of MO: 442 occ -6.078066e-01 -1.653939e+01 Energy of MO: 443 occ -6.076879e-01 -1.653616e+01 Energy of MO: 444 occ -6.074941e-01 -1.653089e+01 Energy of MO: 445 occ -6.073549e-01 -1.652710e+01 Energy of MO: 446 occ -6.057369e-01 -1.648307e+01 Energy of MO: 447 occ -6.047059e-01 -1.645502e+01 Energy of MO: 448 occ -6.044856e-01 -1.644902e+01 Energy of MO: 449 occ -6.042905e-01 -1.644371e+01 Energy of MO: 450 occ -6.035131e-01 -1.642256e+01 Energy of MO: 451 occ -6.034780e-01 -1.642160e+01 Energy of MO: 452 occ -6.030863e-01 -1.641095e+01 Energy of MO: 453 occ -6.025981e-01 -1.639766e+01 Energy of MO: 454 occ -6.024687e-01 -1.639414e+01 Energy of MO: 455 occ -6.013287e-01 -1.636312e+01 Energy of MO: 456 occ -6.003557e-01 -1.633664e+01 Energy of MO: 457 occ -5.999782e-01 -1.632637e+01 Energy of MO: 458 occ -5.992963e-01 -1.630781e+01 Energy of MO: 459 occ -5.992737e-01 -1.630720e+01 Energy of MO: 460 occ -5.991827e-01 -1.630472e+01 Energy of MO: 461 occ -5.985084e-01 -1.628637e+01 Energy of MO: 462 occ -5.984168e-01 -1.628388e+01 Energy of MO: 463 occ -5.977716e-01 -1.626632e+01 Energy of MO: 464 occ -5.971559e-01 -1.624957e+01 Energy of MO: 465 occ -5.966927e-01 -1.623697e+01 Energy of MO: 466 occ -5.958558e-01 -1.621419e+01 Energy of MO: 467 occ -5.953480e-01 -1.620037e+01 Energy of MO: 468 occ -5.953258e-01 -1.619977e+01 Energy of MO: 469 occ -5.952315e-01 -1.619720e+01 Energy of MO: 470 occ -5.924617e-01 -1.612183e+01 Energy of MO: 471 occ -5.924328e-01 -1.612105e+01 Energy of MO: 472 occ -5.923702e-01 -1.611934e+01 Energy of MO: 473 occ -5.923434e-01 -1.611861e+01 Energy of MO: 474 occ -5.911697e-01 -1.608667e+01 Energy of MO: 475 occ -5.909082e-01 -1.607956e+01 Energy of MO: 476 occ -5.907354e-01 -1.607486e+01 Energy of MO: 477 occ -5.903956e-01 -1.606561e+01 Energy of MO: 478 occ -5.900891e-01 -1.605727e+01 Energy of MO: 479 occ -5.899993e-01 -1.605483e+01 Energy of MO: 480 occ -5.892694e-01 -1.603496e+01 Energy of MO: 481 occ -5.888203e-01 -1.602274e+01 Energy of MO: 482 occ -5.885725e-01 -1.601600e+01 Energy of MO: 483 occ -5.880873e-01 -1.600280e+01 Energy of MO: 484 occ -5.877597e-01 -1.599388e+01 Energy of MO: 485 occ -5.875997e-01 -1.598953e+01 Energy of MO: 486 occ -5.872618e-01 -1.598034e+01 Energy of MO: 487 occ -5.870319e-01 -1.597408e+01 Energy of MO: 488 occ -5.865944e-01 -1.596217e+01 Energy of MO: 489 occ -5.865057e-01 -1.595976e+01 Energy of MO: 490 occ -5.864332e-01 -1.595779e+01 Energy of MO: 491 occ -5.862753e-01 -1.595349e+01 Energy of MO: 492 occ -5.859848e-01 -1.594559e+01 Energy of MO: 493 occ -5.854841e-01 -1.593196e+01 Energy of MO: 494 occ -5.851464e-01 -1.592277e+01 Energy of MO: 495 occ -5.849428e-01 -1.591723e+01 Energy of MO: 496 occ -5.845107e-01 -1.590547e+01 Energy of MO: 497 occ -5.841533e-01 -1.589575e+01 Energy of MO: 498 occ -5.840516e-01 -1.589298e+01 Energy of MO: 499 occ -5.839319e-01 -1.588972e+01 Energy of MO: 500 occ -5.833917e-01 -1.587502e+01 Energy of MO: 501 occ -5.825127e-01 -1.585110e+01 Energy of MO: 502 occ -5.824239e-01 -1.584869e+01 Energy of MO: 503 occ -5.821778e-01 -1.584199e+01 Energy of MO: 504 occ -5.821140e-01 -1.584026e+01 Energy of MO: 505 occ -5.813175e-01 -1.581858e+01 Energy of MO: 506 occ -5.799457e-01 -1.578125e+01 Energy of MO: 507 occ -5.797504e-01 -1.577594e+01 Energy of MO: 508 occ -5.796427e-01 -1.577301e+01 Energy of MO: 509 occ -5.791788e-01 -1.576038e+01 Energy of MO: 510 occ -5.790376e-01 -1.575654e+01 Energy of MO: 511 occ -5.779848e-01 -1.572789e+01 Energy of MO: 512 occ -5.779150e-01 -1.572599e+01 Energy of MO: 513 occ -5.772467e-01 -1.570781e+01 Energy of MO: 514 occ -5.770291e-01 -1.570189e+01 Energy of MO: 515 occ -5.765630e-01 -1.568920e+01 Energy of MO: 516 occ -5.764255e-01 -1.568546e+01 Energy of MO: 517 occ -5.761595e-01 -1.567822e+01 Energy of MO: 518 occ -5.757500e-01 -1.566708e+01 Energy of MO: 519 occ -5.752464e-01 -1.565338e+01 Energy of MO: 520 occ -5.750058e-01 -1.564683e+01 Energy of MO: 521 occ -5.746869e-01 -1.563815e+01 Energy of MO: 522 occ -5.743328e-01 -1.562852e+01 Energy of MO: 523 occ -5.740837e-01 -1.562174e+01 Energy of MO: 524 occ -5.739142e-01 -1.561713e+01 Energy of MO: 525 occ -5.728089e-01 -1.558705e+01 Energy of MO: 526 occ -5.727478e-01 -1.558539e+01 Energy of MO: 527 occ -5.725956e-01 -1.558124e+01 Energy of MO: 528 occ -5.724738e-01 -1.557793e+01 Energy of MO: 529 occ -5.717463e-01 -1.555813e+01 Energy of MO: 530 occ -5.716022e-01 -1.555421e+01 Energy of MO: 531 occ -5.711265e-01 -1.554127e+01 Energy of MO: 532 occ -5.698817e-01 -1.550739e+01 Energy of MO: 533 occ -5.692315e-01 -1.548970e+01 Energy of MO: 534 occ -5.682432e-01 -1.546281e+01 Energy of MO: 535 occ -5.676058e-01 -1.544546e+01 Energy of MO: 536 occ -5.671696e-01 -1.543359e+01 Energy of MO: 537 occ -5.670249e-01 -1.542966e+01 Energy of MO: 538 occ -5.663249e-01 -1.541061e+01 Energy of MO: 539 occ -5.661309e-01 -1.540533e+01 Energy of MO: 540 occ -5.656503e-01 -1.539225e+01 Energy of MO: 541 occ -5.656023e-01 -1.539094e+01 Energy of MO: 542 occ -5.651991e-01 -1.537997e+01 Energy of MO: 543 occ -5.649148e-01 -1.537224e+01 Energy of MO: 544 occ -5.641437e-01 -1.535125e+01 Energy of MO: 545 occ -5.635205e-01 -1.533430e+01 Energy of MO: 546 occ -5.631189e-01 -1.532337e+01 Energy of MO: 547 occ -5.616287e-01 -1.528282e+01 Energy of MO: 548 occ -5.610699e-01 -1.526761e+01 Energy of MO: 549 occ -5.609028e-01 -1.526306e+01 Energy of MO: 550 occ -5.605933e-01 -1.525464e+01 Energy of MO: 551 occ -5.586895e-01 -1.520284e+01 Energy of MO: 552 occ -5.580367e-01 -1.518507e+01 Energy of MO: 553 occ -5.579767e-01 -1.518344e+01 Energy of MO: 554 occ -5.564140e-01 -1.514092e+01 Energy of MO: 555 occ -5.541233e-01 -1.507858e+01 Energy of MO: 556 occ -5.536730e-01 -1.506633e+01 Energy of MO: 557 occ -5.533485e-01 -1.505750e+01 Energy of MO: 558 occ -5.522983e-01 -1.502892e+01 Energy of MO: 559 occ -5.519832e-01 -1.502035e+01 Energy of MO: 560 occ -5.517766e-01 -1.501472e+01 Energy of MO: 561 occ -5.510090e-01 -1.499384e+01 Energy of MO: 562 occ -5.499364e-01 -1.496465e+01 Energy of MO: 563 occ -5.485169e-01 -1.492602e+01 Energy of MO: 564 occ -5.470103e-01 -1.488503e+01 Energy of MO: 565 occ -5.460278e-01 -1.485829e+01 Energy of MO: 566 occ -5.457625e-01 -1.485107e+01 Energy of MO: 567 occ -5.457125e-01 -1.484971e+01 Energy of MO: 568 occ -5.451496e-01 -1.483440e+01 Energy of MO: 569 occ -5.449317e-01 -1.482847e+01 Energy of MO: 570 occ -5.440740e-01 -1.480513e+01 Energy of MO: 571 occ -5.437460e-01 -1.479620e+01 Energy of MO: 572 occ -5.431417e-01 -1.477976e+01 Energy of MO: 573 occ -5.430607e-01 -1.477755e+01 Energy of MO: 574 occ -5.423558e-01 -1.475837e+01 Energy of MO: 575 occ -5.421541e-01 -1.475288e+01 Energy of MO: 576 occ -5.418527e-01 -1.474468e+01 Energy of MO: 577 occ -5.411736e-01 -1.472620e+01 Energy of MO: 578 occ -5.403326e-01 -1.470332e+01 Energy of MO: 579 occ -5.396840e-01 -1.468567e+01 Energy of MO: 580 occ -5.393836e-01 -1.467749e+01 Energy of MO: 581 occ -5.389239e-01 -1.466498e+01 Energy of MO: 582 occ -5.382351e-01 -1.464624e+01 Energy of MO: 583 occ -5.376614e-01 -1.463063e+01 Energy of MO: 584 occ -5.362046e-01 -1.459099e+01 Energy of MO: 585 occ -5.360543e-01 -1.458690e+01 Energy of MO: 586 occ -5.356818e-01 -1.457676e+01 Energy of MO: 587 occ -5.347867e-01 -1.455240e+01 Energy of MO: 588 occ -5.346733e-01 -1.454932e+01 Energy of MO: 589 occ -5.339380e-01 -1.452931e+01 Energy of MO: 590 occ -5.334839e-01 -1.451695e+01 Energy of MO: 591 occ -5.322770e-01 -1.448411e+01 Energy of MO: 592 occ -5.320175e-01 -1.447705e+01 Energy of MO: 593 occ -5.317831e-01 -1.447067e+01 Energy of MO: 594 occ -5.310865e-01 -1.445171e+01 Energy of MO: 595 occ -5.303263e-01 -1.443103e+01 Energy of MO: 596 occ -5.301147e-01 -1.442527e+01 Energy of MO: 597 occ -5.276965e-01 -1.435947e+01 Energy of MO: 598 occ -5.275435e-01 -1.435530e+01 Energy of MO: 599 occ -5.268230e-01 -1.433570e+01 Energy of MO: 600 occ -5.260196e-01 -1.431384e+01 Energy of MO: 601 occ -5.223494e-01 -1.421396e+01 Energy of MO: 602 occ -5.220941e-01 -1.420702e+01 Energy of MO: 603 occ -5.212143e-01 -1.418308e+01 Energy of MO: 604 occ -5.202812e-01 -1.415768e+01 Energy of MO: 605 occ -5.197313e-01 -1.414272e+01 Energy of MO: 606 occ -5.182371e-01 -1.410206e+01 Energy of MO: 607 occ -5.175686e-01 -1.408387e+01 Energy of MO: 608 occ -5.162081e-01 -1.404685e+01 Energy of MO: 609 occ -5.156897e-01 -1.403274e+01 Energy of MO: 610 occ -5.155896e-01 -1.403002e+01 Energy of MO: 611 occ -5.150138e-01 -1.401435e+01 Energy of MO: 612 occ -5.133006e-01 -1.396773e+01 Energy of MO: 613 occ -5.130142e-01 -1.395994e+01 Energy of MO: 614 occ -5.126902e-01 -1.395112e+01 Energy of MO: 615 occ -5.124592e-01 -1.394483e+01 Energy of MO: 616 occ -5.117882e-01 -1.392658e+01 Energy of MO: 617 occ -5.083196e-01 -1.383219e+01 Energy of MO: 618 occ -5.081286e-01 -1.382699e+01 Energy of MO: 619 occ -5.076970e-01 -1.381525e+01 Energy of MO: 620 occ -5.073393e-01 -1.380552e+01 Energy of MO: 621 occ -5.058172e-01 -1.376410e+01 Energy of MO: 622 occ -5.056272e-01 -1.375893e+01 Energy of MO: 623 occ -5.053686e-01 -1.375189e+01 Energy of MO: 624 occ -5.050067e-01 -1.374204e+01 Energy of MO: 625 occ -5.039411e-01 -1.371304e+01 Energy of MO: 626 occ -5.038063e-01 -1.370938e+01 Energy of MO: 627 occ -5.032251e-01 -1.369356e+01 Energy of MO: 628 occ -5.031584e-01 -1.369175e+01 Energy of MO: 629 occ -5.020678e-01 -1.366207e+01 Energy of MO: 630 occ -5.012480e-01 -1.363976e+01 Energy of MO: 631 occ -5.007901e-01 -1.362730e+01 Energy of MO: 632 occ -5.005715e-01 -1.362135e+01 Energy of MO: 633 occ -5.005130e-01 -1.361976e+01 Energy of MO: 634 occ -4.999002e-01 -1.360308e+01 Energy of MO: 635 occ -4.998764e-01 -1.360244e+01 Energy of MO: 636 occ -4.997230e-01 -1.359826e+01 Energy of MO: 637 occ -4.993651e-01 -1.358852e+01 Energy of MO: 638 occ -4.986598e-01 -1.356933e+01 Energy of MO: 639 occ -4.983493e-01 -1.356088e+01 Energy of MO: 640 occ -4.968282e-01 -1.351949e+01 Energy of MO: 641 occ -4.957526e-01 -1.349022e+01 Energy of MO: 642 occ -4.956089e-01 -1.348631e+01 Energy of MO: 643 occ -4.953239e-01 -1.347856e+01 Energy of MO: 644 occ -4.952436e-01 -1.347637e+01 Energy of MO: 645 occ -4.949508e-01 -1.346840e+01 Energy of MO: 646 occ -4.945821e-01 -1.345837e+01 Energy of MO: 647 occ -4.940928e-01 -1.344506e+01 Energy of MO: 648 occ -4.930774e-01 -1.341743e+01 Energy of MO: 649 occ -4.920993e-01 -1.339081e+01 Energy of MO: 650 occ -4.917115e-01 -1.338026e+01 Energy of MO: 651 occ -4.907180e-01 -1.335322e+01 Energy of MO: 652 occ -4.905720e-01 -1.334925e+01 Energy of MO: 653 occ -4.904133e-01 -1.334493e+01 Energy of MO: 654 occ -4.900029e-01 -1.333376e+01 Energy of MO: 655 occ -4.899783e-01 -1.333310e+01 Energy of MO: 656 occ -4.894036e-01 -1.331746e+01 Energy of MO: 657 occ -4.893023e-01 -1.331470e+01 Energy of MO: 658 occ -4.892784e-01 -1.331405e+01 Energy of MO: 659 occ -4.888760e-01 -1.330310e+01 Energy of MO: 660 occ -4.885146e-01 -1.329326e+01 Energy of MO: 661 occ -4.882802e-01 -1.328689e+01 Energy of MO: 662 occ -4.865909e-01 -1.324092e+01 Energy of MO: 663 occ -4.858452e-01 -1.322063e+01 Energy of MO: 664 occ -4.849229e-01 -1.319553e+01 Energy of MO: 665 occ -4.847030e-01 -1.318955e+01 Energy of MO: 666 occ -4.846453e-01 -1.318798e+01 Energy of MO: 667 occ -4.830577e-01 -1.314477e+01 Energy of MO: 668 occ -4.827936e-01 -1.313759e+01 Energy of MO: 669 occ -4.826706e-01 -1.313424e+01 Energy of MO: 670 occ -4.824891e-01 -1.312930e+01 Energy of MO: 671 occ -4.823662e-01 -1.312596e+01 Energy of MO: 672 occ -4.820071e-01 -1.311618e+01 Energy of MO: 673 occ -4.804835e-01 -1.307473e+01 Energy of MO: 674 occ -4.799942e-01 -1.306141e+01 Energy of MO: 675 occ -4.793525e-01 -1.304395e+01 Energy of MO: 676 occ -4.791019e-01 -1.303713e+01 Energy of MO: 677 occ -4.782939e-01 -1.301514e+01 Energy of MO: 678 occ -4.778186e-01 -1.300221e+01 Energy of MO: 679 occ -4.771334e-01 -1.298357e+01 Energy of MO: 680 occ -4.764615e-01 -1.296528e+01 Energy of MO: 681 occ -4.749782e-01 -1.292492e+01 Energy of MO: 682 occ -4.748893e-01 -1.292250e+01 Energy of MO: 683 occ -4.737243e-01 -1.289080e+01 Energy of MO: 684 occ -4.732340e-01 -1.287746e+01 Energy of MO: 685 occ -4.716067e-01 -1.283317e+01 Energy of MO: 686 occ -4.712094e-01 -1.282236e+01 Energy of MO: 687 occ -4.711300e-01 -1.282020e+01 Energy of MO: 688 occ -4.710336e-01 -1.281758e+01 Energy of MO: 689 occ -4.705657e-01 -1.280485e+01 Energy of MO: 690 occ -4.704128e-01 -1.280069e+01 Energy of MO: 691 occ -4.696357e-01 -1.277954e+01 Energy of MO: 692 occ -4.694389e-01 -1.277418e+01 Energy of MO: 693 occ -4.691505e-01 -1.276634e+01 Energy of MO: 694 occ -4.680736e-01 -1.273703e+01 Energy of MO: 695 occ -4.671538e-01 -1.271200e+01 Energy of MO: 696 occ -4.670842e-01 -1.271011e+01 Energy of MO: 697 occ -4.661748e-01 -1.268536e+01 Energy of MO: 698 occ -4.659041e-01 -1.267800e+01 Energy of MO: 699 occ -4.652197e-01 -1.265937e+01 Energy of MO: 700 occ -4.643997e-01 -1.263706e+01 Energy of MO: 701 occ -4.642157e-01 -1.263205e+01 Energy of MO: 702 occ -4.639228e-01 -1.262408e+01 Energy of MO: 703 occ -4.633230e-01 -1.260776e+01 Energy of MO: 704 occ -4.618705e-01 -1.256824e+01 Energy of MO: 705 occ -4.615072e-01 -1.255835e+01 Energy of MO: 706 occ -4.609610e-01 -1.254349e+01 Energy of MO: 707 occ -4.607873e-01 -1.253876e+01 Energy of MO: 708 occ -4.595694e-01 -1.250562e+01 Energy of MO: 709 occ -4.594397e-01 -1.250209e+01 Energy of MO: 710 occ -4.575079e-01 -1.244952e+01 Energy of MO: 711 occ -4.572824e-01 -1.244339e+01 Energy of MO: 712 occ -4.569751e-01 -1.243503e+01 Energy of MO: 713 occ -4.562904e-01 -1.241639e+01 Energy of MO: 714 occ -4.562138e-01 -1.241431e+01 Energy of MO: 715 occ -4.553496e-01 -1.239079e+01 Energy of MO: 716 occ -4.547883e-01 -1.237552e+01 Energy of MO: 717 occ -4.541552e-01 -1.235829e+01 Energy of MO: 718 occ -4.531464e-01 -1.233084e+01 Energy of MO: 719 occ -4.529500e-01 -1.232550e+01 Energy of MO: 720 occ -4.514308e-01 -1.228416e+01 Energy of MO: 721 occ -4.507092e-01 -1.226452e+01 Energy of MO: 722 occ -4.500365e-01 -1.224621e+01 Energy of MO: 723 occ -4.498298e-01 -1.224059e+01 Energy of MO: 724 occ -4.483972e-01 -1.220161e+01 Energy of MO: 725 occ -4.466450e-01 -1.215393e+01 Energy of MO: 726 occ -4.449221e-01 -1.210704e+01 Energy of MO: 727 occ -4.442239e-01 -1.208804e+01 Energy of MO: 728 occ -4.439646e-01 -1.208099e+01 Energy of MO: 729 occ -4.433143e-01 -1.206329e+01 Energy of MO: 730 occ -4.425614e-01 -1.204280e+01 Energy of MO: 731 occ -4.422882e-01 -1.203537e+01 Energy of MO: 732 occ -4.417343e-01 -1.202030e+01 Energy of MO: 733 occ -4.402140e-01 -1.197893e+01 Energy of MO: 734 occ -4.385057e-01 -1.193244e+01 Energy of MO: 735 occ -4.364960e-01 -1.187776e+01 Energy of MO: 736 occ -4.341189e-01 -1.181307e+01 Energy of MO: 737 occ -4.339850e-01 -1.180943e+01 Energy of MO: 738 occ -4.329360e-01 -1.178088e+01 Energy of MO: 739 occ -4.325163e-01 -1.176946e+01 Energy of MO: 740 occ -4.315610e-01 -1.174347e+01 Energy of MO: 741 occ -4.313118e-01 -1.173668e+01 Energy of MO: 742 occ -4.287204e-01 -1.166617e+01 Energy of MO: 743 occ -4.276592e-01 -1.163729e+01 Energy of MO: 744 occ -4.270788e-01 -1.162150e+01 Energy of MO: 745 occ -4.262288e-01 -1.159837e+01 Energy of MO: 746 occ -4.259243e-01 -1.159008e+01 Energy of MO: 747 occ -4.243859e-01 -1.154822e+01 Energy of MO: 748 occ -4.243056e-01 -1.154604e+01 Energy of MO: 749 occ -4.221409e-01 -1.148713e+01 Energy of MO: 750 occ -4.219502e-01 -1.148194e+01 Energy of MO: 751 occ -4.217198e-01 -1.147567e+01 Energy of MO: 752 occ -4.205421e-01 -1.144362e+01 Energy of MO: 753 occ -4.204149e-01 -1.144016e+01 Energy of MO: 754 occ -4.186970e-01 -1.139342e+01 Energy of MO: 755 occ -4.168372e-01 -1.134281e+01 Energy of MO: 756 occ -4.165305e-01 -1.133446e+01 Energy of MO: 757 occ -4.160340e-01 -1.132095e+01 Energy of MO: 758 occ -4.154119e-01 -1.130402e+01 Energy of MO: 759 occ -4.135841e-01 -1.125429e+01 Energy of MO: 760 occ -4.120201e-01 -1.121173e+01 Energy of MO: 761 occ -4.109953e-01 -1.118384e+01 Energy of MO: 762 occ -4.103243e-01 -1.116558e+01 Energy of MO: 763 occ -4.101727e-01 -1.116146e+01 Energy of MO: 764 occ -4.093909e-01 -1.114018e+01 Energy of MO: 765 occ -4.074073e-01 -1.108621e+01 Energy of MO: 766 occ -4.051187e-01 -1.102393e+01 Energy of MO: 767 occ -4.046368e-01 -1.101082e+01 Energy of MO: 768 occ -4.026000e-01 -1.095539e+01 Energy of MO: 769 occ -4.006156e-01 -1.090139e+01 Energy of MO: 770 occ -4.002547e-01 -1.089157e+01 Energy of MO: 771 occ -3.980860e-01 -1.083256e+01 Energy of MO: 772 occ -3.976565e-01 -1.082087e+01 Energy of MO: 773 occ -3.962916e-01 -1.078373e+01 Energy of MO: 774 occ -3.961889e-01 -1.078094e+01 Energy of MO: 775 occ -3.957448e-01 -1.076885e+01 Energy of MO: 776 occ -3.944205e-01 -1.073281e+01 Energy of MO: 777 occ -3.935139e-01 -1.070814e+01 Energy of MO: 778 occ -3.901726e-01 -1.061722e+01 Energy of MO: 779 occ -3.889275e-01 -1.058334e+01 Energy of MO: 780 occ -3.879835e-01 -1.055765e+01 Energy of MO: 781 occ -3.874251e-01 -1.054246e+01 Energy of MO: 782 occ -3.852349e-01 -1.048286e+01 Energy of MO: 783 occ -3.849004e-01 -1.047376e+01 Energy of MO: 784 occ -3.844573e-01 -1.046170e+01 Energy of MO: 785 occ -3.820562e-01 -1.039636e+01 Energy of MO: 786 occ -3.819029e-01 -1.039219e+01 Energy of MO: 787 occ -3.807607e-01 -1.036111e+01 Energy of MO: 788 occ -3.782917e-01 -1.029392e+01 Energy of MO: 789 occ -3.778216e-01 -1.028113e+01 Energy of MO: 790 occ -3.770246e-01 -1.025944e+01 Energy of MO: 791 occ -3.757116e-01 -1.022371e+01 Energy of MO: 792 occ -3.751783e-01 -1.020920e+01 Energy of MO: 793 occ -3.751150e-01 -1.020748e+01 Energy of MO: 794 occ -3.747127e-01 -1.019653e+01 Energy of MO: 795 occ -3.738752e-01 -1.017374e+01 Energy of MO: 796 occ -3.722981e-01 -1.013083e+01 Energy of MO: 797 occ -3.716757e-01 -1.011389e+01 Energy of MO: 798 occ -3.715441e-01 -1.011031e+01 Energy of MO: 799 occ -3.682533e-01 -1.002076e+01 Energy of MO: 800 occ -3.680685e-01 -1.001573e+01 Energy of MO: 801 occ -3.678246e-01 -1.000910e+01 Energy of MO: 802 occ -3.676556e-01 -1.000450e+01 Energy of MO: 803 occ -3.674827e-01 -9.999794e+00 Energy of MO: 804 occ -3.647734e-01 -9.926070e+00 Energy of MO: 805 occ -3.638494e-01 -9.900926e+00 Energy of MO: 806 occ -3.637356e-01 -9.897830e+00 Energy of MO: 807 occ -3.614211e-01 -9.834847e+00 Energy of MO: 808 occ -3.610137e-01 -9.823761e+00 Energy of MO: 809 occ -3.594436e-01 -9.781036e+00 Energy of MO: 810 occ -3.591980e-01 -9.774354e+00 Energy of MO: 811 occ -3.586608e-01 -9.759736e+00 Energy of MO: 812 occ -3.583907e-01 -9.752385e+00 Energy of MO: 813 occ -3.549945e-01 -9.659970e+00 Energy of MO: 814 occ -3.538498e-01 -9.628821e+00 Energy of MO: 815 occ -3.523757e-01 -9.588708e+00 Energy of MO: 816 occ -3.519542e-01 -9.577237e+00 Energy of MO: 817 occ -3.517923e-01 -9.572833e+00 Energy of MO: 818 occ -3.515412e-01 -9.566001e+00 Energy of MO: 819 occ -3.508435e-01 -9.547014e+00 Energy of MO: 820 occ -3.506296e-01 -9.541193e+00 Energy of MO: 821 occ -3.496352e-01 -9.514133e+00 Energy of MO: 822 occ -3.491084e-01 -9.499800e+00 Energy of MO: 823 occ -3.488247e-01 -9.492080e+00 Energy of MO: 824 occ -3.479698e-01 -9.468816e+00 Energy of MO: 825 occ -3.474812e-01 -9.455519e+00 Energy of MO: 826 occ -3.470975e-01 -9.445080e+00 Energy of MO: 827 occ -3.466030e-01 -9.431624e+00 Energy of MO: 828 occ -3.457255e-01 -9.407746e+00 Energy of MO: 829 occ -3.456162e-01 -9.404770e+00 Energy of MO: 830 occ -3.451838e-01 -9.393005e+00 Energy of MO: 831 occ -3.432399e-01 -9.340108e+00 Energy of MO: 832 occ -3.429560e-01 -9.332383e+00 Energy of MO: 833 occ -3.424523e-01 -9.318675e+00 Energy of MO: 834 occ -3.420096e-01 -9.306628e+00 Energy of MO: 835 occ -3.412597e-01 -9.286224e+00 Energy of MO: 836 occ -3.389381e-01 -9.223048e+00 Energy of MO: 837 occ -3.385798e-01 -9.213298e+00 Energy of MO: 838 occ -3.345333e-01 -9.103187e+00 Energy of MO: 839 occ -3.343179e-01 -9.097325e+00 Energy of MO: 840 occ -3.336456e-01 -9.079031e+00 Energy of MO: 841 occ -3.323367e-01 -9.043414e+00 Energy of MO: 842 occ -3.311673e-01 -9.011593e+00 Energy of MO: 843 occ -3.299221e-01 -8.977709e+00 Energy of MO: 844 occ -3.288012e-01 -8.947208e+00 Energy of MO: 845 occ -3.202778e-01 -8.715272e+00 Energy of MO: 846 occ -3.198978e-01 -8.704932e+00 Energy of MO: 847 occ -3.160375e-01 -8.599886e+00 Energy of MO: 848 occ -3.128044e-01 -8.511909e+00 Energy of MO: 849 occ -3.108159e-01 -8.457798e+00 Energy of MO: 850 occ -3.072380e-01 -8.360439e+00 Energy of MO: 851 occ -3.062688e-01 -8.334066e+00 Energy of MO: 852 occ -3.043936e-01 -8.283038e+00 Energy of MO: 853 occ -2.972070e-01 -8.087478e+00 Energy of MO: 854 occ -2.957443e-01 -8.047677e+00 Energy of MO: 855 occ -2.951196e-01 -8.030678e+00 Energy of MO: 856 occ -2.926839e-01 -7.964399e+00 Energy of MO: 857 occ -2.906427e-01 -7.908853e+00 Energy of MO: 858 occ -2.847644e-01 -7.748896e+00 Energy of MO: 859 occ -2.841846e-01 -7.733118e+00 Energy of MO: 860 occ -2.755089e-01 -7.497038e+00 Energy of MO: 861 occ -2.742426e-01 -7.462580e+00 Energy of MO: 862 occ -2.618499e-01 -7.125356e+00 Energy of MO: 863 occ -2.616217e-01 -7.119145e+00 Energy of MO: 864 unocc -1.269448e-01 -3.454372e+00 Energy of MO: 865 unocc -1.269168e-01 -3.453609e+00 Energy of MO: 866 unocc -1.120229e-01 -3.048322e+00 Energy of MO: 867 unocc -1.115496e-01 -3.035442e+00 Energy of MO: 868 unocc -1.060647e-01 -2.886189e+00 Energy of MO: 869 unocc -1.059169e-01 -2.882168e+00 Energy of MO: 870 unocc -9.642653e-02 -2.623920e+00 Energy of MO: 871 unocc -9.514530e-02 -2.589056e+00 Energy of MO: 872 unocc -9.351581e-02 -2.544715e+00 Energy of MO: 873 unocc -9.344051e-02 -2.542666e+00 Energy of MO: 874 unocc -8.067044e-02 -2.195172e+00 Energy of MO: 875 unocc -8.000763e-02 -2.177136e+00 Energy of MO: 876 unocc -7.966965e-02 -2.167939e+00 Energy of MO: 877 unocc -7.809143e-02 -2.124993e+00 Energy of MO: 878 unocc -6.755357e-02 -1.838241e+00 Energy of MO: 879 unocc -6.728637e-02 -1.830970e+00 Energy of MO: 880 unocc -6.416469e-02 -1.746024e+00 Energy of MO: 881 unocc -6.395863e-02 -1.740417e+00 Energy of MO: 882 unocc -6.369629e-02 -1.733278e+00 Energy of MO: 883 unocc -6.123315e-02 -1.666252e+00 Energy of MO: 884 unocc -6.097032e-02 -1.659100e+00 Energy of MO: 885 unocc -5.742114e-02 -1.562521e+00 Energy of MO: 886 unocc -5.730431e-02 -1.559342e+00 Energy of MO: 887 unocc -5.612686e-02 -1.527302e+00 Energy of MO: 888 unocc -5.594549e-02 -1.522367e+00 Energy of MO: 889 unocc -5.411533e-02 -1.472565e+00 Energy of MO: 890 unocc -5.063388e-02 -1.377829e+00 Energy of MO: 891 unocc -5.038716e-02 -1.371115e+00 Energy of MO: 892 unocc -4.915012e-02 -1.337454e+00 Energy of MO: 893 unocc -4.905503e-02 -1.334866e+00 Energy of MO: 894 unocc -4.816215e-02 -1.310569e+00 Energy of MO: 895 unocc -4.683881e-02 -1.274559e+00 Energy of MO: 896 unocc -4.625394e-02 -1.258644e+00 Energy of MO: 897 unocc -4.576887e-02 -1.245444e+00 Energy of MO: 898 unocc -4.549878e-02 -1.238095e+00 Energy of MO: 899 unocc -4.444945e-02 -1.209541e+00 Energy of MO: 900 unocc -4.364321e-02 -1.187602e+00 Energy of MO: 901 unocc -3.947409e-02 -1.074153e+00 Energy of MO: 902 unocc -3.936734e-02 -1.071248e+00 Energy of MO: 903 unocc -3.905339e-02 -1.062705e+00 Energy of MO: 904 unocc -3.895305e-02 -1.059975e+00 Energy of MO: 905 unocc -3.877001e-02 -1.054994e+00 Energy of MO: 906 unocc -3.871339e-02 -1.053453e+00 Energy of MO: 907 unocc -3.858784e-02 -1.050037e+00 Energy of MO: 908 unocc -3.850664e-02 -1.047827e+00 Energy of MO: 909 unocc -3.456402e-02 -9.405425e-01 Energy of MO: 910 unocc -3.399658e-02 -9.251014e-01 Energy of MO: 911 unocc -3.365784e-02 -9.158839e-01 Energy of MO: 912 unocc -3.332991e-02 -9.069603e-01 Energy of MO: 913 unocc -3.327589e-02 -9.054902e-01 Energy of MO: 914 unocc -3.314546e-02 -9.019412e-01 Energy of MO: 915 unocc -3.279415e-02 -8.923813e-01 Energy of MO: 916 unocc -3.082651e-02 -8.388388e-01 Energy of MO: 917 unocc -3.047470e-02 -8.292654e-01 Energy of MO: 918 unocc -3.020653e-02 -8.219680e-01 Energy of MO: 919 unocc -2.927399e-02 -7.965922e-01 Energy of MO: 920 unocc -2.915788e-02 -7.934327e-01 Energy of MO: 921 unocc -2.879472e-02 -7.835505e-01 Energy of MO: 922 unocc -2.824952e-02 -7.687148e-01 Energy of MO: 923 unocc -2.774043e-02 -7.548616e-01 Energy of MO: 924 unocc -2.749402e-02 -7.481564e-01 Energy of MO: 925 unocc -2.729708e-02 -7.427972e-01 Energy of MO: 926 unocc -2.690409e-02 -7.321033e-01 Energy of MO: 927 unocc -2.644181e-02 -7.195241e-01 Energy of MO: 928 unocc -2.451639e-02 -6.671304e-01 Energy of MO: 929 unocc -2.349981e-02 -6.394676e-01 Energy of MO: 930 unocc -2.237635e-02 -6.088963e-01 Energy of MO: 931 unocc -2.215372e-02 -6.028384e-01 Energy of MO: 932 unocc -1.978099e-02 -5.382726e-01 Energy of MO: 933 unocc -1.965625e-02 -5.348781e-01 Energy of MO: 934 unocc -1.892931e-02 -5.150970e-01 Energy of MO: 935 unocc -1.852831e-02 -5.041851e-01 Energy of MO: 936 unocc -1.689083e-02 -4.596265e-01 Energy of MO: 937 unocc -1.556268e-02 -4.234853e-01 Energy of MO: 938 unocc -1.549995e-02 -4.217785e-01 Energy of MO: 939 unocc -1.373301e-02 -3.736972e-01 Energy of MO: 940 unocc -1.350938e-02 -3.676119e-01 Energy of MO: 941 unocc -1.283645e-02 -3.493004e-01 Energy of MO: 942 unocc -1.261087e-02 -3.431620e-01 Energy of MO: 943 unocc -1.189091e-02 -3.235707e-01 Energy of MO: 944 unocc -1.080609e-02 -2.940509e-01 Energy of MO: 945 unocc -1.034537e-02 -2.815141e-01 Energy of MO: 946 unocc -1.017407e-02 -2.768528e-01 Energy of MO: 947 unocc -8.477293e-03 -2.306807e-01 Energy of MO: 948 unocc -7.511258e-03 -2.043934e-01 Energy of MO: 949 unocc -7.358709e-03 -2.002423e-01 Energy of MO: 950 unocc -5.538187e-03 -1.507029e-01 Energy of MO: 951 unocc -5.520564e-03 -1.502234e-01 Energy of MO: 952 unocc -5.202981e-03 -1.415815e-01 Energy of MO: 953 unocc -3.019018e-03 -8.215231e-02 Energy of MO: 954 unocc -2.238450e-03 -6.091181e-02 Energy of MO: 955 unocc -1.293584e-03 -3.520050e-02 Energy of MO: 956 unocc -3.521948e-04 -9.583785e-03 Energy of MO: 957 unocc 1.829831e-04 4.979264e-03 Energy of MO: 958 unocc 4.995800e-04 1.359437e-02 Energy of MO: 959 unocc 1.135017e-03 3.088563e-02 Energy of MO: 960 unocc 1.275928e-03 3.472004e-02 Energy of MO: 961 unocc 1.786946e-03 4.862566e-02 Energy of MO: 962 unocc 2.688406e-03 7.315584e-02 Energy of MO: 963 unocc 2.867836e-03 7.803842e-02 Energy of MO: 964 unocc 5.857939e-03 1.594039e-01 Energy of MO: 965 unocc 6.112705e-03 1.663365e-01 Energy of MO: 966 unocc 6.739212e-03 1.833848e-01 Energy of MO: 967 unocc 7.169414e-03 1.950912e-01 Energy of MO: 968 unocc 7.211396e-03 1.962336e-01 Energy of MO: 969 unocc 8.041916e-03 2.188334e-01 Energy of MO: 970 unocc 8.269084e-03 2.250150e-01 Energy of MO: 971 unocc 8.457647e-03 2.301461e-01 Energy of MO: 972 unocc 8.884052e-03 2.417493e-01 Energy of MO: 973 unocc 9.613738e-03 2.616052e-01 Energy of MO: 974 unocc 9.869866e-03 2.685749e-01 Energy of MO: 975 unocc 1.104651e-02 3.005932e-01 Energy of MO: 976 unocc 1.221721e-02 3.324498e-01 Energy of MO: 977 unocc 1.254858e-02 3.414669e-01 Energy of MO: 978 unocc 1.269876e-02 3.455536e-01 Energy of MO: 979 unocc 1.312213e-02 3.570741e-01 Energy of MO: 980 unocc 1.329013e-02 3.616458e-01 Energy of MO: 981 unocc 1.409245e-02 3.834782e-01 Energy of MO: 982 unocc 1.564382e-02 4.256935e-01 Energy of MO: 983 unocc 1.587465e-02 4.319747e-01 Energy of MO: 984 unocc 1.612207e-02 4.387074e-01 Energy of MO: 985 unocc 1.738162e-02 4.729818e-01 Energy of MO: 986 unocc 1.834372e-02 4.991620e-01 Energy of MO: 987 unocc 1.895212e-02 5.157175e-01 Energy of MO: 988 unocc 2.133783e-02 5.806366e-01 Energy of MO: 989 unocc 2.148144e-02 5.845445e-01 Energy of MO: 990 unocc 2.217740e-02 6.034826e-01 Energy of MO: 991 unocc 2.245042e-02 6.109118e-01 Energy of MO: 992 unocc 2.343110e-02 6.375978e-01 Energy of MO: 993 unocc 2.360669e-02 6.423758e-01 Energy of MO: 994 unocc 2.374555e-02 6.461544e-01 Energy of MO: 995 unocc 2.380429e-02 6.477528e-01 Energy of MO: 996 unocc 2.444495e-02 6.651862e-01 Energy of MO: 997 unocc 2.463599e-02 6.703847e-01 Energy of MO: 998 unocc 2.494184e-02 6.787073e-01 Energy of MO: 999 unocc 2.509930e-02 6.829923e-01 Energy of MO: 1000 unocc 2.562871e-02 6.973983e-01 Energy of MO: 1001 unocc 2.569589e-02 6.992263e-01 Energy of MO: 1002 unocc 2.597621e-02 7.068542e-01 Energy of MO: 1003 unocc 2.720864e-02 7.403907e-01 Energy of MO: 1004 unocc 2.761258e-02 7.513827e-01 Energy of MO: 1005 unocc 2.770420e-02 7.538757e-01 Energy of MO: 1006 unocc 3.017540e-02 8.211209e-01 Energy of MO: 1007 unocc 3.048921e-02 8.296604e-01 Energy of MO: 1008 unocc 3.058882e-02 8.323709e-01 Energy of MO: 1009 unocc 3.089408e-02 8.406775e-01 Energy of MO: 1010 unocc 3.102200e-02 8.441585e-01 Energy of MO: 1011 unocc 3.308006e-02 9.001615e-01 Energy of MO: 1012 unocc 3.356665e-02 9.134023e-01 Energy of MO: 1013 unocc 3.535271e-02 9.620040e-01 Energy of MO: 1014 unocc 3.692846e-02 1.004883e+00 Energy of MO: 1015 unocc 3.729240e-02 1.014786e+00 Energy of MO: 1016 unocc 3.780068e-02 1.028617e+00 Energy of MO: 1017 unocc 3.818868e-02 1.039175e+00 Energy of MO: 1018 unocc 3.884870e-02 1.057135e+00 Energy of MO: 1019 unocc 4.060398e-02 1.104899e+00 Energy of MO: 1020 unocc 4.107274e-02 1.117655e+00 Energy of MO: 1021 unocc 4.260344e-02 1.159308e+00 Energy of MO: 1022 unocc 4.344203e-02 1.182127e+00 Energy of MO: 1023 unocc 4.368930e-02 1.188856e+00 Energy of MO: 1024 unocc 4.380156e-02 1.191911e+00 Energy of MO: 1025 unocc 4.437179e-02 1.207427e+00 Energy of MO: 1026 unocc 4.504990e-02 1.225880e+00 Energy of MO: 1027 unocc 4.667640e-02 1.270140e+00 Energy of MO: 1028 unocc 4.684581e-02 1.274749e+00 Energy of MO: 1029 unocc 4.768958e-02 1.297710e+00 Energy of MO: 1030 unocc 4.823528e-02 1.312559e+00 Energy of MO: 1031 unocc 4.875161e-02 1.326609e+00 Energy of MO: 1032 unocc 4.886550e-02 1.329709e+00 Energy of MO: 1033 unocc 4.938727e-02 1.343907e+00 Energy of MO: 1034 unocc 4.983566e-02 1.356108e+00 Energy of MO: 1035 unocc 5.083505e-02 1.383303e+00 Energy of MO: 1036 unocc 5.159791e-02 1.404062e+00 Energy of MO: 1037 unocc 5.170728e-02 1.407038e+00 Energy of MO: 1038 unocc 5.210445e-02 1.417846e+00 Energy of MO: 1039 unocc 5.234355e-02 1.424352e+00 Energy of MO: 1040 unocc 5.258887e-02 1.431028e+00 Energy of MO: 1041 unocc 5.288694e-02 1.439138e+00 Energy of MO: 1042 unocc 5.313540e-02 1.445899e+00 Energy of MO: 1043 unocc 5.319146e-02 1.447425e+00 Energy of MO: 1044 unocc 5.335020e-02 1.451744e+00 Energy of MO: 1045 unocc 5.343786e-02 1.454130e+00 Energy of MO: 1046 unocc 5.368509e-02 1.460857e+00 Energy of MO: 1047 unocc 5.383841e-02 1.465029e+00 Energy of MO: 1048 unocc 5.431450e-02 1.477985e+00 Energy of MO: 1049 unocc 5.470601e-02 1.488638e+00 Energy of MO: 1050 unocc 5.476331e-02 1.490198e+00 Energy of MO: 1051 unocc 5.577663e-02 1.517771e+00 Energy of MO: 1052 unocc 5.588609e-02 1.520750e+00 Energy of MO: 1053 unocc 5.597573e-02 1.523189e+00 Energy of MO: 1054 unocc 5.606252e-02 1.525551e+00 Energy of MO: 1055 unocc 5.651175e-02 1.537775e+00 Energy of MO: 1056 unocc 5.663412e-02 1.541105e+00 Energy of MO: 1057 unocc 5.717156e-02 1.555730e+00 Energy of MO: 1058 unocc 5.740090e-02 1.561970e+00 Energy of MO: 1059 unocc 5.760197e-02 1.567442e+00 Energy of MO: 1060 unocc 5.768654e-02 1.569743e+00 Energy of MO: 1061 unocc 5.798728e-02 1.577927e+00 Energy of MO: 1062 unocc 5.841544e-02 1.589578e+00 Energy of MO: 1063 unocc 5.867343e-02 1.596598e+00 Energy of MO: 1064 unocc 5.890557e-02 1.602915e+00 Energy of MO: 1065 unocc 5.920594e-02 1.611089e+00 Energy of MO: 1066 unocc 5.928700e-02 1.613294e+00 Energy of MO: 1067 unocc 5.980567e-02 1.627408e+00 Energy of MO: 1068 unocc 6.015028e-02 1.636786e+00 Energy of MO: 1069 unocc 6.171823e-02 1.679452e+00 Energy of MO: 1070 unocc 6.183071e-02 1.682513e+00 Energy of MO: 1071 unocc 6.212597e-02 1.690547e+00 Energy of MO: 1072 unocc 6.230034e-02 1.695292e+00 Energy of MO: 1073 unocc 6.325983e-02 1.721401e+00 Energy of MO: 1074 unocc 6.328438e-02 1.722069e+00 Energy of MO: 1075 unocc 6.361780e-02 1.731142e+00 Energy of MO: 1076 unocc 6.494105e-02 1.767150e+00 Energy of MO: 1077 unocc 6.545930e-02 1.781252e+00 Energy of MO: 1078 unocc 6.576062e-02 1.789452e+00 Energy of MO: 1079 unocc 6.627224e-02 1.803374e+00 Energy of MO: 1080 unocc 6.642612e-02 1.807561e+00 Energy of MO: 1081 unocc 6.776734e-02 1.844058e+00 Energy of MO: 1082 unocc 6.784519e-02 1.846176e+00 Energy of MO: 1083 unocc 6.981967e-02 1.899905e+00 Energy of MO: 1084 unocc 6.984696e-02 1.900648e+00 Energy of MO: 1085 unocc 7.046484e-02 1.917461e+00 Energy of MO: 1086 unocc 7.048492e-02 1.918008e+00 Energy of MO: 1087 unocc 7.225746e-02 1.966241e+00 Energy of MO: 1088 unocc 7.244968e-02 1.971472e+00 Energy of MO: 1089 unocc 7.307204e-02 1.988407e+00 Energy of MO: 1090 unocc 7.309356e-02 1.988993e+00 Energy of MO: 1091 unocc 7.364353e-02 2.003958e+00 Energy of MO: 1092 unocc 7.364862e-02 2.004097e+00 Energy of MO: 1093 unocc 7.524046e-02 2.047414e+00 Energy of MO: 1094 unocc 7.540516e-02 2.051895e+00 Energy of MO: 1095 unocc 7.583854e-02 2.063688e+00 Energy of MO: 1096 unocc 7.596149e-02 2.067034e+00 Energy of MO: 1097 unocc 7.604309e-02 2.069254e+00 Energy of MO: 1098 unocc 7.623171e-02 2.074387e+00 Energy of MO: 1099 unocc 7.638060e-02 2.078439e+00 Energy of MO: 1100 unocc 7.774134e-02 2.115466e+00 Energy of MO: 1101 unocc 7.882797e-02 2.145035e+00 Energy of MO: 1102 unocc 7.884878e-02 2.145602e+00 Energy of MO: 1103 unocc 7.897231e-02 2.148963e+00 Energy of MO: 1104 unocc 7.904766e-02 2.151014e+00 Energy of MO: 1105 unocc 7.908658e-02 2.152072e+00 Energy of MO: 1106 unocc 7.919069e-02 2.154906e+00 Energy of MO: 1107 unocc 7.934821e-02 2.159192e+00 Energy of MO: 1108 unocc 7.938816e-02 2.160279e+00 Energy of MO: 1109 unocc 7.965457e-02 2.167529e+00 Energy of MO: 1110 unocc 7.979772e-02 2.171424e+00 Energy of MO: 1111 unocc 7.983531e-02 2.172447e+00 Energy of MO: 1112 unocc 8.034885e-02 2.186421e+00 Energy of MO: 1113 unocc 8.052826e-02 2.191303e+00 Energy of MO: 1114 unocc 8.126745e-02 2.211417e+00 Energy of MO: 1115 unocc 8.153550e-02 2.218712e+00 Energy of MO: 1116 unocc 8.155194e-02 2.219159e+00 Energy of MO: 1117 unocc 8.179506e-02 2.225775e+00 Energy of MO: 1118 unocc 8.185426e-02 2.227386e+00 Energy of MO: 1119 unocc 8.211022e-02 2.234351e+00 Energy of MO: 1120 unocc 8.215858e-02 2.235667e+00 Energy of MO: 1121 unocc 8.259239e-02 2.247471e+00 Energy of MO: 1122 unocc 8.275937e-02 2.252015e+00 Energy of MO: 1123 unocc 8.307761e-02 2.260675e+00 Energy of MO: 1124 unocc 8.313262e-02 2.262172e+00 Energy of MO: 1125 unocc 8.328685e-02 2.266369e+00 Energy of MO: 1126 unocc 8.332802e-02 2.267489e+00 Energy of MO: 1127 unocc 8.351658e-02 2.272620e+00 Energy of MO: 1128 unocc 8.360543e-02 2.275038e+00 Energy of MO: 1129 unocc 8.366631e-02 2.276694e+00 Energy of MO: 1130 unocc 8.375091e-02 2.278997e+00 Energy of MO: 1131 unocc 8.378036e-02 2.279798e+00 Energy of MO: 1132 unocc 8.385925e-02 2.281945e+00 Energy of MO: 1133 unocc 8.391220e-02 2.283385e+00 Energy of MO: 1134 unocc 8.515800e-02 2.317286e+00 Energy of MO: 1135 unocc 8.545807e-02 2.325451e+00 Energy of MO: 1136 unocc 8.547590e-02 2.325936e+00 Energy of MO: 1137 unocc 8.566330e-02 2.331036e+00 Energy of MO: 1138 unocc 8.571304e-02 2.332389e+00 Energy of MO: 1139 unocc 8.581268e-02 2.335100e+00 Energy of MO: 1140 unocc 8.593378e-02 2.338396e+00 Energy of MO: 1141 unocc 8.608032e-02 2.342383e+00 Energy of MO: 1142 unocc 8.610614e-02 2.343086e+00 Energy of MO: 1143 unocc 8.686209e-02 2.363657e+00 Energy of MO: 1144 unocc 8.692654e-02 2.365411e+00 Energy of MO: 1145 unocc 8.695927e-02 2.366301e+00 Energy of MO: 1146 unocc 8.749586e-02 2.380903e+00 Energy of MO: 1147 unocc 8.752841e-02 2.381788e+00 Energy of MO: 1148 unocc 8.771237e-02 2.386794e+00 Energy of MO: 1149 unocc 8.773425e-02 2.387390e+00 Energy of MO: 1150 unocc 8.792453e-02 2.392567e+00 Energy of MO: 1151 unocc 8.793967e-02 2.392979e+00 Energy of MO: 1152 unocc 8.803514e-02 2.395577e+00 Energy of MO: 1153 unocc 8.806178e-02 2.396302e+00 Energy of MO: 1154 unocc 8.810945e-02 2.397599e+00 Energy of MO: 1155 unocc 8.813282e-02 2.398235e+00 Energy of MO: 1156 unocc 8.831189e-02 2.403108e+00 Energy of MO: 1157 unocc 8.833503e-02 2.403738e+00 Energy of MO: 1158 unocc 8.846425e-02 2.407254e+00 Energy of MO: 1159 unocc 8.874927e-02 2.415010e+00 Energy of MO: 1160 unocc 8.877245e-02 2.415641e+00 Energy of MO: 1161 unocc 8.882992e-02 2.417205e+00 Energy of MO: 1162 unocc 8.894277e-02 2.420275e+00 Energy of MO: 1163 unocc 8.910347e-02 2.424648e+00 Energy of MO: 1164 unocc 8.928206e-02 2.429508e+00 Energy of MO: 1165 unocc 8.933532e-02 2.430957e+00 Energy of MO: 1166 unocc 8.960467e-02 2.438287e+00 Energy of MO: 1167 unocc 8.962673e-02 2.438887e+00 Energy of MO: 1168 unocc 8.965033e-02 2.439529e+00 Energy of MO: 1169 unocc 8.965958e-02 2.439781e+00 Energy of MO: 1170 unocc 9.009020e-02 2.451499e+00 Energy of MO: 1171 unocc 9.017491e-02 2.453804e+00 Energy of MO: 1172 unocc 9.027088e-02 2.456415e+00 Energy of MO: 1173 unocc 9.054874e-02 2.463976e+00 Energy of MO: 1174 unocc 9.059788e-02 2.465313e+00 Energy of MO: 1175 unocc 9.067881e-02 2.467516e+00 Energy of MO: 1176 unocc 9.077958e-02 2.470258e+00 Energy of MO: 1177 unocc 9.102109e-02 2.476830e+00 Energy of MO: 1178 unocc 9.106197e-02 2.477942e+00 Energy of MO: 1179 unocc 9.108248e-02 2.478500e+00 Energy of MO: 1180 unocc 9.132554e-02 2.485114e+00 Energy of MO: 1181 unocc 9.161112e-02 2.492885e+00 Energy of MO: 1182 unocc 9.177494e-02 2.497343e+00 Energy of MO: 1183 unocc 9.178713e-02 2.497675e+00 Energy of MO: 1184 unocc 9.187749e-02 2.500134e+00 Energy of MO: 1185 unocc 9.194659e-02 2.502014e+00 Energy of MO: 1186 unocc 9.204280e-02 2.504632e+00 Energy of MO: 1187 unocc 9.219031e-02 2.508646e+00 Energy of MO: 1188 unocc 9.224587e-02 2.510158e+00 Energy of MO: 1189 unocc 9.255513e-02 2.518573e+00 Energy of MO: 1190 unocc 9.265370e-02 2.521256e+00 Energy of MO: 1191 unocc 9.282835e-02 2.526008e+00 Energy of MO: 1192 unocc 9.310761e-02 2.533607e+00 Energy of MO: 1193 unocc 9.321427e-02 2.536510e+00 Energy of MO: 1194 unocc 9.344913e-02 2.542901e+00 Energy of MO: 1195 unocc 9.346927e-02 2.543449e+00 Energy of MO: 1196 unocc 9.370380e-02 2.549830e+00 Energy of MO: 1197 unocc 9.394152e-02 2.556299e+00 Energy of MO: 1198 unocc 9.431786e-02 2.566540e+00 Energy of MO: 1199 unocc 9.435538e-02 2.567561e+00 Energy of MO: 1200 unocc 9.436604e-02 2.567851e+00 Energy of MO: 1201 unocc 9.461854e-02 2.574722e+00 Energy of MO: 1202 unocc 9.515598e-02 2.589347e+00 Energy of MO: 1203 unocc 9.522662e-02 2.591269e+00 Energy of MO: 1204 unocc 9.528913e-02 2.592970e+00 Energy of MO: 1205 unocc 9.536118e-02 2.594931e+00 Energy of MO: 1206 unocc 9.544082e-02 2.597098e+00 Energy of MO: 1207 unocc 9.547272e-02 2.597966e+00 Energy of MO: 1208 unocc 9.586422e-02 2.608619e+00 Energy of MO: 1209 unocc 9.588657e-02 2.609227e+00 Energy of MO: 1210 unocc 9.633212e-02 2.621351e+00 Energy of MO: 1211 unocc 9.637539e-02 2.622529e+00 Energy of MO: 1212 unocc 9.651532e-02 2.626337e+00 Energy of MO: 1213 unocc 9.683119e-02 2.634932e+00 Energy of MO: 1214 unocc 9.688131e-02 2.636296e+00 Energy of MO: 1215 unocc 9.727310e-02 2.646957e+00 Energy of MO: 1216 unocc 9.751282e-02 2.653480e+00 Energy of MO: 1217 unocc 9.754350e-02 2.654315e+00 Energy of MO: 1218 unocc 9.758254e-02 2.655377e+00 Energy of MO: 1219 unocc 9.772224e-02 2.659179e+00 Energy of MO: 1220 unocc 9.810022e-02 2.669464e+00 Energy of MO: 1221 unocc 9.850790e-02 2.680558e+00 Energy of MO: 1222 unocc 9.882287e-02 2.689129e+00 Energy of MO: 1223 unocc 9.884878e-02 2.689834e+00 Energy of MO: 1224 unocc 9.919262e-02 2.699190e+00 Energy of MO: 1225 unocc 9.937638e-02 2.704191e+00 Energy of MO: 1226 unocc 9.953123e-02 2.708404e+00 Energy of MO: 1227 unocc 9.985866e-02 2.717314e+00 Energy of MO: 1228 unocc 9.993311e-02 2.719340e+00 Energy of MO: 1229 unocc 1.000218e-01 2.721753e+00 Energy of MO: 1230 unocc 1.001626e-01 2.725584e+00 Energy of MO: 1231 unocc 1.004503e-01 2.733414e+00 Energy of MO: 1232 unocc 1.004650e-01 2.733812e+00 Energy of MO: 1233 unocc 1.005959e-01 2.737375e+00 Energy of MO: 1234 unocc 1.009075e-01 2.745854e+00 Energy of MO: 1235 unocc 1.009969e-01 2.748286e+00 Energy of MO: 1236 unocc 1.010238e-01 2.749020e+00 Energy of MO: 1237 unocc 1.012652e-01 2.755588e+00 Energy of MO: 1238 unocc 1.015542e-01 2.763452e+00 Energy of MO: 1239 unocc 1.017100e-01 2.767691e+00 Energy of MO: 1240 unocc 1.017500e-01 2.768780e+00 Energy of MO: 1241 unocc 1.019717e-01 2.774815e+00 Energy of MO: 1242 unocc 1.020093e-01 2.775837e+00 Energy of MO: 1243 unocc 1.021289e-01 2.779092e+00 Energy of MO: 1244 unocc 1.021598e-01 2.779933e+00 Energy of MO: 1245 unocc 1.027185e-01 2.795134e+00 Energy of MO: 1246 unocc 1.027476e-01 2.795927e+00 Energy of MO: 1247 unocc 1.036017e-01 2.819168e+00 Energy of MO: 1248 unocc 1.037018e-01 2.821893e+00 Energy of MO: 1249 unocc 1.037171e-01 2.822308e+00 Energy of MO: 1250 unocc 1.040307e-01 2.830842e+00 Energy of MO: 1251 unocc 1.040902e-01 2.832461e+00 Energy of MO: 1252 unocc 1.044349e-01 2.841841e+00 Energy of MO: 1253 unocc 1.044646e-01 2.842650e+00 Energy of MO: 1254 unocc 1.047744e-01 2.851080e+00 Energy of MO: 1255 unocc 1.048207e-01 2.852338e+00 Energy of MO: 1256 unocc 1.053795e-01 2.867546e+00 Energy of MO: 1257 unocc 1.055409e-01 2.871936e+00 Energy of MO: 1258 unocc 1.057133e-01 2.876629e+00 Energy of MO: 1259 unocc 1.063127e-01 2.892938e+00 Energy of MO: 1260 unocc 1.065865e-01 2.900389e+00 Energy of MO: 1261 unocc 1.067664e-01 2.905284e+00 Energy of MO: 1262 unocc 1.068771e-01 2.908297e+00 Energy of MO: 1263 unocc 1.076042e-01 2.928082e+00 Energy of MO: 1264 unocc 1.086705e-01 2.957097e+00 Energy of MO: 1265 unocc 1.088063e-01 2.960794e+00 Energy of MO: 1266 unocc 1.092659e-01 2.973299e+00 Energy of MO: 1267 unocc 1.094426e-01 2.978109e+00 Energy of MO: 1268 unocc 1.100757e-01 2.995335e+00 Energy of MO: 1269 unocc 1.104515e-01 3.005562e+00 Energy of MO: 1270 unocc 1.108077e-01 3.015255e+00 Energy of MO: 1271 unocc 1.113408e-01 3.029761e+00 Energy of MO: 1272 unocc 1.116703e-01 3.038728e+00 Energy of MO: 1273 unocc 1.120542e-01 3.049175e+00 Energy of MO: 1274 unocc 1.121243e-01 3.051081e+00 Energy of MO: 1275 unocc 1.123523e-01 3.057287e+00 Energy of MO: 1276 unocc 1.128633e-01 3.071191e+00 Energy of MO: 1277 unocc 1.130583e-01 3.076496e+00 Energy of MO: 1278 unocc 1.138854e-01 3.099004e+00 Energy of MO: 1279 unocc 1.142587e-01 3.109161e+00 Energy of MO: 1280 unocc 1.142792e-01 3.109720e+00 Energy of MO: 1281 unocc 1.143215e-01 3.110872e+00 Energy of MO: 1282 unocc 1.146372e-01 3.119463e+00 Energy of MO: 1283 unocc 1.146769e-01 3.120541e+00 Energy of MO: 1284 unocc 1.161797e-01 3.161435e+00 Energy of MO: 1285 unocc 1.162224e-01 3.162599e+00 Energy of MO: 1286 unocc 1.162875e-01 3.164371e+00 Energy of MO: 1287 unocc 1.168364e-01 3.179305e+00 Energy of MO: 1288 unocc 1.170531e-01 3.185203e+00 Energy of MO: 1289 unocc 1.174777e-01 3.196756e+00 Energy of MO: 1290 unocc 1.183084e-01 3.219360e+00 Energy of MO: 1291 unocc 1.183301e-01 3.219953e+00 Energy of MO: 1292 unocc 1.187348e-01 3.230965e+00 Energy of MO: 1293 unocc 1.190179e-01 3.238667e+00 Energy of MO: 1294 unocc 1.200132e-01 3.265752e+00 Energy of MO: 1295 unocc 1.204391e-01 3.277342e+00 Energy of MO: 1296 unocc 1.211779e-01 3.297445e+00 Energy of MO: 1297 unocc 1.222274e-01 3.326004e+00 Energy of MO: 1298 unocc 1.225320e-01 3.334293e+00 Energy of MO: 1299 unocc 1.225976e-01 3.336077e+00 Energy of MO: 1300 unocc 1.234964e-01 3.360534e+00 Energy of MO: 1301 unocc 1.241215e-01 3.377546e+00 Energy of MO: 1302 unocc 1.242575e-01 3.381246e+00 Energy of MO: 1303 unocc 1.243840e-01 3.384689e+00 Energy of MO: 1304 unocc 1.252945e-01 3.409465e+00 Energy of MO: 1305 unocc 1.253400e-01 3.410702e+00 Energy of MO: 1306 unocc 1.257900e-01 3.422948e+00 Energy of MO: 1307 unocc 1.258518e-01 3.424629e+00 Energy of MO: 1308 unocc 1.263768e-01 3.438914e+00 Energy of MO: 1309 unocc 1.264423e-01 3.440698e+00 Energy of MO: 1310 unocc 1.280836e-01 3.485359e+00 Energy of MO: 1311 unocc 1.294396e-01 3.522260e+00 Energy of MO: 1312 unocc 1.294605e-01 3.522828e+00 Energy of MO: 1313 unocc 1.295294e-01 3.524703e+00 Energy of MO: 1314 unocc 1.298049e-01 3.532199e+00 Energy of MO: 1315 unocc 1.307014e-01 3.556594e+00 Energy of MO: 1316 unocc 1.307150e-01 3.556963e+00 Energy of MO: 1317 unocc 1.309334e-01 3.562906e+00 Energy of MO: 1318 unocc 1.319658e-01 3.591000e+00 Energy of MO: 1319 unocc 1.321814e-01 3.596868e+00 Energy of MO: 1320 unocc 1.323515e-01 3.601495e+00 Energy of MO: 1321 unocc 1.331098e-01 3.622132e+00 Energy of MO: 1322 unocc 1.331503e-01 3.623233e+00 Energy of MO: 1323 unocc 1.332561e-01 3.626112e+00 Energy of MO: 1324 unocc 1.333424e-01 3.628461e+00 Energy of MO: 1325 unocc 1.334149e-01 3.630434e+00 Energy of MO: 1326 unocc 1.334470e-01 3.631307e+00 Energy of MO: 1327 unocc 1.334962e-01 3.632645e+00 Energy of MO: 1328 unocc 1.341484e-01 3.650392e+00 Energy of MO: 1329 unocc 1.352049e-01 3.679141e+00 Energy of MO: 1330 unocc 1.353094e-01 3.681985e+00 Energy of MO: 1331 unocc 1.353667e-01 3.683544e+00 Energy of MO: 1332 unocc 1.354579e-01 3.686026e+00 Energy of MO: 1333 unocc 1.354786e-01 3.686589e+00 Energy of MO: 1334 unocc 1.357712e-01 3.694552e+00 Energy of MO: 1335 unocc 1.360087e-01 3.701014e+00 Energy of MO: 1336 unocc 1.361238e-01 3.704148e+00 Energy of MO: 1337 unocc 1.364894e-01 3.714095e+00 Energy of MO: 1338 unocc 1.366392e-01 3.718172e+00 Energy of MO: 1339 unocc 1.366519e-01 3.718518e+00 Energy of MO: 1340 unocc 1.369329e-01 3.726163e+00 Energy of MO: 1341 unocc 1.370827e-01 3.730239e+00 Energy of MO: 1342 unocc 1.371683e-01 3.732570e+00 Energy of MO: 1343 unocc 1.372406e-01 3.734536e+00 Energy of MO: 1344 unocc 1.373429e-01 3.737319e+00 Energy of MO: 1345 unocc 1.375248e-01 3.742270e+00 Energy of MO: 1346 unocc 1.377489e-01 3.748369e+00 Energy of MO: 1347 unocc 1.379137e-01 3.752854e+00 Energy of MO: 1348 unocc 1.379702e-01 3.754389e+00 Energy of MO: 1349 unocc 1.383634e-01 3.765090e+00 Energy of MO: 1350 unocc 1.383885e-01 3.765773e+00 Energy of MO: 1351 unocc 1.384816e-01 3.768305e+00 Energy of MO: 1352 unocc 1.385635e-01 3.770535e+00 Energy of MO: 1353 unocc 1.386346e-01 3.772471e+00 Energy of MO: 1354 unocc 1.386986e-01 3.774210e+00 Energy of MO: 1355 unocc 1.387400e-01 3.775339e+00 Energy of MO: 1356 unocc 1.387724e-01 3.776220e+00 Energy of MO: 1357 unocc 1.389062e-01 3.779860e+00 Energy of MO: 1358 unocc 1.389811e-01 3.781899e+00 Energy of MO: 1359 unocc 1.390370e-01 3.783419e+00 Energy of MO: 1360 unocc 1.392388e-01 3.788910e+00 Energy of MO: 1361 unocc 1.392768e-01 3.789944e+00 Energy of MO: 1362 unocc 1.394367e-01 3.794296e+00 Energy of MO: 1363 unocc 1.398199e-01 3.804723e+00 Energy of MO: 1364 unocc 1.400557e-01 3.811141e+00 Energy of MO: 1365 unocc 1.401189e-01 3.812859e+00 Energy of MO: 1366 unocc 1.402729e-01 3.817050e+00 Energy of MO: 1367 unocc 1.402930e-01 3.817598e+00 Energy of MO: 1368 unocc 1.405663e-01 3.825034e+00 Energy of MO: 1369 unocc 1.405876e-01 3.825614e+00 Energy of MO: 1370 unocc 1.407012e-01 3.828706e+00 Energy of MO: 1371 unocc 1.407301e-01 3.829493e+00 Energy of MO: 1372 unocc 1.408670e-01 3.833217e+00 Energy of MO: 1373 unocc 1.409099e-01 3.834385e+00 Energy of MO: 1374 unocc 1.410057e-01 3.836991e+00 Energy of MO: 1375 unocc 1.410350e-01 3.837788e+00 Energy of MO: 1376 unocc 1.414082e-01 3.847943e+00 Energy of MO: 1377 unocc 1.414328e-01 3.848614e+00 Energy of MO: 1378 unocc 1.414819e-01 3.849948e+00 Energy of MO: 1379 unocc 1.416168e-01 3.853619e+00 Energy of MO: 1380 unocc 1.418454e-01 3.859841e+00 Energy of MO: 1381 unocc 1.419684e-01 3.863189e+00 Energy of MO: 1382 unocc 1.420119e-01 3.864372e+00 Energy of MO: 1383 unocc 1.420414e-01 3.865173e+00 Energy of MO: 1384 unocc 1.421373e-01 3.867783e+00 Energy of MO: 1385 unocc 1.422360e-01 3.870470e+00 Energy of MO: 1386 unocc 1.425941e-01 3.880213e+00 Energy of MO: 1387 unocc 1.426584e-01 3.881963e+00 Energy of MO: 1388 unocc 1.427169e-01 3.883556e+00 Energy of MO: 1389 unocc 1.427363e-01 3.884085e+00 Energy of MO: 1390 unocc 1.428035e-01 3.885913e+00 Energy of MO: 1391 unocc 1.429613e-01 3.890206e+00 Energy of MO: 1392 unocc 1.430273e-01 3.892001e+00 Energy of MO: 1393 unocc 1.430606e-01 3.892909e+00 Energy of MO: 1394 unocc 1.431577e-01 3.895549e+00 Energy of MO: 1395 unocc 1.435641e-01 3.906610e+00 Energy of MO: 1396 unocc 1.435948e-01 3.907444e+00 Energy of MO: 1397 unocc 1.436726e-01 3.909562e+00 Energy of MO: 1398 unocc 1.437312e-01 3.911156e+00 Energy of MO: 1399 unocc 1.438591e-01 3.914636e+00 Energy of MO: 1400 unocc 1.439702e-01 3.917659e+00 Energy of MO: 1401 unocc 1.441790e-01 3.923343e+00 Energy of MO: 1402 unocc 1.443985e-01 3.929315e+00 Energy of MO: 1403 unocc 1.445277e-01 3.932829e+00 Energy of MO: 1404 unocc 1.446822e-01 3.937035e+00 Energy of MO: 1405 unocc 1.448405e-01 3.941343e+00 Energy of MO: 1406 unocc 1.450160e-01 3.946119e+00 Energy of MO: 1407 unocc 1.450693e-01 3.947568e+00 Energy of MO: 1408 unocc 1.450887e-01 3.948096e+00 Energy of MO: 1409 unocc 1.451669e-01 3.950224e+00 Energy of MO: 1410 unocc 1.451781e-01 3.950530e+00 Energy of MO: 1411 unocc 1.453564e-01 3.955381e+00 Energy of MO: 1412 unocc 1.457760e-01 3.966798e+00 Energy of MO: 1413 unocc 1.459413e-01 3.971296e+00 Energy of MO: 1414 unocc 1.459736e-01 3.972174e+00 Energy of MO: 1415 unocc 1.461582e-01 3.977199e+00 Energy of MO: 1416 unocc 1.462219e-01 3.978931e+00 Energy of MO: 1417 unocc 1.462302e-01 3.979159e+00 Energy of MO: 1418 unocc 1.463064e-01 3.981231e+00 Energy of MO: 1419 unocc 1.468969e-01 3.997301e+00 Energy of MO: 1420 unocc 1.470556e-01 4.001617e+00 Energy of MO: 1421 unocc 1.470796e-01 4.002271e+00 Energy of MO: 1422 unocc 1.471460e-01 4.004079e+00 Energy of MO: 1423 unocc 1.474645e-01 4.012746e+00 Energy of MO: 1424 unocc 1.475130e-01 4.014064e+00 Energy of MO: 1425 unocc 1.477687e-01 4.021023e+00 Energy of MO: 1426 unocc 1.478084e-01 4.022103e+00 Energy of MO: 1427 unocc 1.478196e-01 4.022409e+00 Energy of MO: 1428 unocc 1.483425e-01 4.036636e+00 Energy of MO: 1429 unocc 1.486281e-01 4.044410e+00 Energy of MO: 1430 unocc 1.489940e-01 4.054366e+00 Energy of MO: 1431 unocc 1.490280e-01 4.055289e+00 Energy of MO: 1432 unocc 1.490386e-01 4.055580e+00 Energy of MO: 1433 unocc 1.492761e-01 4.062042e+00 Energy of MO: 1434 unocc 1.493146e-01 4.063090e+00 Energy of MO: 1435 unocc 1.493649e-01 4.064457e+00 Energy of MO: 1436 unocc 1.495413e-01 4.069260e+00 Energy of MO: 1437 unocc 1.495578e-01 4.069707e+00 Energy of MO: 1438 unocc 1.496440e-01 4.072052e+00 Energy of MO: 1439 unocc 1.496983e-01 4.073532e+00 Energy of MO: 1440 unocc 1.498202e-01 4.076847e+00 Energy of MO: 1441 unocc 1.499159e-01 4.079451e+00 Energy of MO: 1442 unocc 1.500035e-01 4.081836e+00 Energy of MO: 1443 unocc 1.500913e-01 4.084226e+00 Energy of MO: 1444 unocc 1.502017e-01 4.087230e+00 Energy of MO: 1445 unocc 1.502200e-01 4.087727e+00 Energy of MO: 1446 unocc 1.504660e-01 4.094420e+00 Energy of MO: 1447 unocc 1.507319e-01 4.101656e+00 Energy of MO: 1448 unocc 1.508639e-01 4.105248e+00 Energy of MO: 1449 unocc 1.510105e-01 4.109238e+00 Energy of MO: 1450 unocc 1.511948e-01 4.114254e+00 Energy of MO: 1451 unocc 1.513110e-01 4.117415e+00 Energy of MO: 1452 unocc 1.523966e-01 4.146955e+00 Energy of MO: 1453 unocc 1.525646e-01 4.151528e+00 Energy of MO: 1454 unocc 1.527745e-01 4.157238e+00 Energy of MO: 1455 unocc 1.531005e-01 4.166110e+00 Energy of MO: 1456 unocc 1.531805e-01 4.168287e+00 Energy of MO: 1457 unocc 1.533874e-01 4.173916e+00 Energy of MO: 1458 unocc 1.534155e-01 4.174683e+00 Energy of MO: 1459 unocc 1.536356e-01 4.180670e+00 Energy of MO: 1460 unocc 1.541906e-01 4.195773e+00 Energy of MO: 1461 unocc 1.542972e-01 4.198675e+00 Energy of MO: 1462 unocc 1.544471e-01 4.202752e+00 Energy of MO: 1463 unocc 1.547684e-01 4.211497e+00 Energy of MO: 1464 unocc 1.550075e-01 4.218002e+00 Energy of MO: 1465 unocc 1.550548e-01 4.219289e+00 Energy of MO: 1466 unocc 1.553732e-01 4.227953e+00 Energy of MO: 1467 unocc 1.556067e-01 4.234307e+00 Energy of MO: 1468 unocc 1.559572e-01 4.243846e+00 Energy of MO: 1469 unocc 1.563417e-01 4.254307e+00 Energy of MO: 1470 unocc 1.565738e-01 4.260624e+00 Energy of MO: 1471 unocc 1.565985e-01 4.261295e+00 Energy of MO: 1472 unocc 1.567909e-01 4.266531e+00 Energy of MO: 1473 unocc 1.571267e-01 4.275670e+00 Energy of MO: 1474 unocc 1.571806e-01 4.277136e+00 Energy of MO: 1475 unocc 1.572397e-01 4.278745e+00 Energy of MO: 1476 unocc 1.576989e-01 4.291239e+00 Energy of MO: 1477 unocc 1.580660e-01 4.301228e+00 Energy of MO: 1478 unocc 1.584279e-01 4.311076e+00 Energy of MO: 1479 unocc 1.588427e-01 4.322363e+00 Energy of MO: 1480 unocc 1.589792e-01 4.326079e+00 Energy of MO: 1481 unocc 1.591161e-01 4.329804e+00 Energy of MO: 1482 unocc 1.593414e-01 4.335934e+00 Energy of MO: 1483 unocc 1.594777e-01 4.339645e+00 Energy of MO: 1484 unocc 1.595327e-01 4.341141e+00 Energy of MO: 1485 unocc 1.601318e-01 4.357443e+00 Energy of MO: 1486 unocc 1.605812e-01 4.369671e+00 Energy of MO: 1487 unocc 1.607843e-01 4.375199e+00 Energy of MO: 1488 unocc 1.608884e-01 4.378032e+00 Energy of MO: 1489 unocc 1.609795e-01 4.380509e+00 Energy of MO: 1490 unocc 1.611204e-01 4.384345e+00 Energy of MO: 1491 unocc 1.613207e-01 4.389794e+00 Energy of MO: 1492 unocc 1.614873e-01 4.394329e+00 Energy of MO: 1493 unocc 1.617054e-01 4.400262e+00 Energy of MO: 1494 unocc 1.617869e-01 4.402480e+00 Energy of MO: 1495 unocc 1.618663e-01 4.404642e+00 Energy of MO: 1496 unocc 1.620778e-01 4.410397e+00 Energy of MO: 1497 unocc 1.625531e-01 4.423330e+00 Energy of MO: 1498 unocc 1.627410e-01 4.428442e+00 Energy of MO: 1499 unocc 1.629202e-01 4.433319e+00 Energy of MO: 1500 unocc 1.629677e-01 4.434612e+00 Energy of MO: 1501 unocc 1.632497e-01 4.442285e+00 Energy of MO: 1502 unocc 1.634232e-01 4.447008e+00 Energy of MO: 1503 unocc 1.635395e-01 4.450171e+00 Energy of MO: 1504 unocc 1.640627e-01 4.464409e+00 Energy of MO: 1505 unocc 1.642898e-01 4.470589e+00 Energy of MO: 1506 unocc 1.643599e-01 4.472495e+00 Energy of MO: 1507 unocc 1.644519e-01 4.475000e+00 Energy of MO: 1508 unocc 1.648856e-01 4.486801e+00 Energy of MO: 1509 unocc 1.653891e-01 4.500502e+00 Energy of MO: 1510 unocc 1.656633e-01 4.507965e+00 Energy of MO: 1511 unocc 1.657053e-01 4.509106e+00 Energy of MO: 1512 unocc 1.662266e-01 4.523291e+00 Energy of MO: 1513 unocc 1.662937e-01 4.525119e+00 Energy of MO: 1514 unocc 1.663736e-01 4.527293e+00 Energy of MO: 1515 unocc 1.665450e-01 4.531956e+00 Energy of MO: 1516 unocc 1.665845e-01 4.533031e+00 Energy of MO: 1517 unocc 1.668842e-01 4.541186e+00 Energy of MO: 1518 unocc 1.670082e-01 4.544560e+00 Energy of MO: 1519 unocc 1.671543e-01 4.548535e+00 Energy of MO: 1520 unocc 1.674090e-01 4.555467e+00 Energy of MO: 1521 unocc 1.676040e-01 4.560773e+00 Energy of MO: 1522 unocc 1.676481e-01 4.561975e+00 Energy of MO: 1523 unocc 1.678336e-01 4.567021e+00 Energy of MO: 1524 unocc 1.681084e-01 4.574498e+00 Energy of MO: 1525 unocc 1.684900e-01 4.584882e+00 Energy of MO: 1526 unocc 1.687426e-01 4.591757e+00 Energy of MO: 1527 unocc 1.691773e-01 4.603586e+00 Energy of MO: 1528 unocc 1.693290e-01 4.607713e+00 Energy of MO: 1529 unocc 1.693536e-01 4.608384e+00 Energy of MO: 1530 unocc 1.693799e-01 4.609098e+00 Energy of MO: 1531 unocc 1.700240e-01 4.626625e+00 Energy of MO: 1532 unocc 1.704070e-01 4.637048e+00 Energy of MO: 1533 unocc 1.709329e-01 4.651357e+00 Energy of MO: 1534 unocc 1.709706e-01 4.652385e+00 Energy of MO: 1535 unocc 1.710588e-01 4.654784e+00 Energy of MO: 1536 unocc 1.711151e-01 4.656315e+00 Energy of MO: 1537 unocc 1.713055e-01 4.661497e+00 Energy of MO: 1538 unocc 1.714832e-01 4.666332e+00 Energy of MO: 1539 unocc 1.716355e-01 4.670476e+00 Energy of MO: 1540 unocc 1.720148e-01 4.680799e+00 Energy of MO: 1541 unocc 1.732339e-01 4.713972e+00 Energy of MO: 1542 unocc 1.732783e-01 4.715182e+00 Energy of MO: 1543 unocc 1.733094e-01 4.716026e+00 Energy of MO: 1544 unocc 1.734626e-01 4.720195e+00 Energy of MO: 1545 unocc 1.736790e-01 4.726083e+00 Energy of MO: 1546 unocc 1.739980e-01 4.734764e+00 Energy of MO: 1547 unocc 1.740449e-01 4.736041e+00 Energy of MO: 1548 unocc 1.741926e-01 4.740059e+00 Energy of MO: 1549 unocc 1.746274e-01 4.751891e+00 Energy of MO: 1550 unocc 1.750781e-01 4.764155e+00 Energy of MO: 1551 unocc 1.751992e-01 4.767452e+00 Energy of MO: 1552 unocc 1.754175e-01 4.773391e+00 Energy of MO: 1553 unocc 1.754817e-01 4.775138e+00 Energy of MO: 1554 unocc 1.759834e-01 4.788789e+00 Energy of MO: 1555 unocc 1.759875e-01 4.788902e+00 Energy of MO: 1556 unocc 1.762718e-01 4.796640e+00 Energy of MO: 1557 unocc 1.763816e-01 4.799625e+00 Energy of MO: 1558 unocc 1.766032e-01 4.805656e+00 Energy of MO: 1559 unocc 1.772814e-01 4.824110e+00 Energy of MO: 1560 unocc 1.780143e-01 4.844053e+00 Energy of MO: 1561 unocc 1.784613e-01 4.856219e+00 Energy of MO: 1562 unocc 1.786488e-01 4.861320e+00 Energy of MO: 1563 unocc 1.786992e-01 4.862690e+00 Energy of MO: 1564 unocc 1.789156e-01 4.868580e+00 Energy of MO: 1565 unocc 1.791227e-01 4.874215e+00 Energy of MO: 1566 unocc 1.799849e-01 4.897679e+00 Energy of MO: 1567 unocc 1.803848e-01 4.908560e+00 Energy of MO: 1568 unocc 1.806890e-01 4.916836e+00 Energy of MO: 1569 unocc 1.815830e-01 4.941166e+00 Energy of MO: 1570 unocc 1.817685e-01 4.946213e+00 Energy of MO: 1571 unocc 1.820667e-01 4.954327e+00 Energy of MO: 1572 unocc 1.826558e-01 4.970356e+00 Energy of MO: 1573 unocc 1.829366e-01 4.977998e+00 Energy of MO: 1574 unocc 1.831294e-01 4.983244e+00 Energy of MO: 1575 unocc 1.831637e-01 4.984177e+00 Energy of MO: 1576 unocc 1.833155e-01 4.988309e+00 Energy of MO: 1577 unocc 1.838109e-01 5.001789e+00 Energy of MO: 1578 unocc 1.842012e-01 5.012409e+00 Energy of MO: 1579 unocc 1.854224e-01 5.045642e+00 Energy of MO: 1580 unocc 1.856696e-01 5.052367e+00 Energy of MO: 1581 unocc 1.856828e-01 5.052726e+00 Energy of MO: 1582 unocc 1.861130e-01 5.064433e+00 Energy of MO: 1583 unocc 1.862443e-01 5.068006e+00 Energy of MO: 1584 unocc 1.864748e-01 5.074278e+00 Energy of MO: 1585 unocc 1.865078e-01 5.075177e+00 Energy of MO: 1586 unocc 1.871754e-01 5.093343e+00 Energy of MO: 1587 unocc 1.876597e-01 5.106522e+00 Energy of MO: 1588 unocc 1.877638e-01 5.109354e+00 Energy of MO: 1589 unocc 1.883475e-01 5.125238e+00 Energy of MO: 1590 unocc 1.884349e-01 5.127616e+00 Energy of MO: 1591 unocc 1.889156e-01 5.140696e+00 Energy of MO: 1592 unocc 1.894442e-01 5.155081e+00 Energy of MO: 1593 unocc 1.894756e-01 5.155934e+00 Energy of MO: 1594 unocc 1.895648e-01 5.158361e+00 Energy of MO: 1595 unocc 1.898818e-01 5.166989e+00 Energy of MO: 1596 unocc 1.899984e-01 5.170161e+00 Energy of MO: 1597 unocc 1.902516e-01 5.177050e+00 Energy of MO: 1598 unocc 1.905596e-01 5.185432e+00 Energy of MO: 1599 unocc 1.910861e-01 5.199760e+00 Energy of MO: 1600 unocc 1.911568e-01 5.201683e+00 Energy of MO: 1601 unocc 1.913317e-01 5.206442e+00 Energy of MO: 1602 unocc 1.914431e-01 5.209474e+00 Energy of MO: 1603 unocc 1.922723e-01 5.232037e+00 Energy of MO: 1604 unocc 1.924841e-01 5.237802e+00 Energy of MO: 1605 unocc 1.928026e-01 5.246467e+00 Energy of MO: 1606 unocc 1.928695e-01 5.248290e+00 Energy of MO: 1607 unocc 1.928921e-01 5.248903e+00 Energy of MO: 1608 unocc 1.929507e-01 5.250499e+00 Energy of MO: 1609 unocc 1.929594e-01 5.250734e+00 Energy of MO: 1610 unocc 1.935049e-01 5.265579e+00 Energy of MO: 1611 unocc 1.936279e-01 5.268926e+00 Energy of MO: 1612 unocc 1.941726e-01 5.283748e+00 Energy of MO: 1613 unocc 1.942439e-01 5.285687e+00 Energy of MO: 1614 unocc 1.945650e-01 5.294427e+00 Energy of MO: 1615 unocc 1.946807e-01 5.297573e+00 Energy of MO: 1616 unocc 1.947263e-01 5.298813e+00 Energy of MO: 1617 unocc 1.949672e-01 5.305369e+00 Energy of MO: 1618 unocc 1.951937e-01 5.311533e+00 Energy of MO: 1619 unocc 1.955441e-01 5.321068e+00 Energy of MO: 1620 unocc 1.955587e-01 5.321466e+00 Energy of MO: 1621 unocc 1.959568e-01 5.332299e+00 Energy of MO: 1622 unocc 1.967655e-01 5.354305e+00 Energy of MO: 1623 unocc 1.968777e-01 5.357358e+00 Energy of MO: 1624 unocc 1.972723e-01 5.368094e+00 Energy of MO: 1625 unocc 1.973431e-01 5.370021e+00 Energy of MO: 1626 unocc 1.981362e-01 5.391605e+00 Energy of MO: 1627 unocc 1.981492e-01 5.391957e+00 Energy of MO: 1628 unocc 1.982260e-01 5.394046e+00 Energy of MO: 1629 unocc 1.983561e-01 5.397588e+00 Energy of MO: 1630 unocc 1.988527e-01 5.411099e+00 Energy of MO: 1631 unocc 1.990037e-01 5.415210e+00 Energy of MO: 1632 unocc 1.996973e-01 5.434082e+00 Energy of MO: 1633 unocc 1.997121e-01 5.434487e+00 Energy of MO: 1634 unocc 1.997223e-01 5.434763e+00 Energy of MO: 1635 unocc 1.997585e-01 5.435749e+00 Energy of MO: 1636 unocc 1.998698e-01 5.438776e+00 Energy of MO: 1637 unocc 2.000078e-01 5.442533e+00 Energy of MO: 1638 unocc 2.006219e-01 5.459243e+00 Energy of MO: 1639 unocc 2.010057e-01 5.469688e+00 Energy of MO: 1640 unocc 2.012874e-01 5.477352e+00 Energy of MO: 1641 unocc 2.014371e-01 5.481427e+00 Energy of MO: 1642 unocc 2.015246e-01 5.483808e+00 Energy of MO: 1643 unocc 2.017434e-01 5.489761e+00 Energy of MO: 1644 unocc 2.018501e-01 5.492665e+00 Energy of MO: 1645 unocc 2.020036e-01 5.496842e+00 Energy of MO: 1646 unocc 2.020546e-01 5.498230e+00 Energy of MO: 1647 unocc 2.021307e-01 5.500300e+00 Energy of MO: 1648 unocc 2.021982e-01 5.502137e+00 Energy of MO: 1649 unocc 2.022710e-01 5.504119e+00 Energy of MO: 1650 unocc 2.028278e-01 5.519268e+00 Energy of MO: 1651 unocc 2.031036e-01 5.526774e+00 Energy of MO: 1652 unocc 2.032242e-01 5.530055e+00 Energy of MO: 1653 unocc 2.033225e-01 5.532732e+00 Energy of MO: 1654 unocc 2.041739e-01 5.555899e+00 Energy of MO: 1655 unocc 2.042953e-01 5.559203e+00 Energy of MO: 1656 unocc 2.045629e-01 5.566483e+00 Energy of MO: 1657 unocc 2.047096e-01 5.570476e+00 Energy of MO: 1658 unocc 2.047999e-01 5.572935e+00 Energy of MO: 1659 unocc 2.048550e-01 5.574433e+00 Energy of MO: 1660 unocc 2.052442e-01 5.585024e+00 Energy of MO: 1661 unocc 2.053416e-01 5.587674e+00 Energy of MO: 1662 unocc 2.069416e-01 5.631214e+00 Energy of MO: 1663 unocc 2.069823e-01 5.632320e+00 Energy of MO: 1664 unocc 2.071179e-01 5.636009e+00 Energy of MO: 1665 unocc 2.072045e-01 5.638367e+00 Energy of MO: 1666 unocc 2.082901e-01 5.667906e+00 Energy of MO: 1667 unocc 2.083075e-01 5.668380e+00 Energy of MO: 1668 unocc 2.084755e-01 5.672952e+00 Energy of MO: 1669 unocc 2.085091e-01 5.673866e+00 Energy of MO: 1670 unocc 2.086846e-01 5.678642e+00 Energy of MO: 1671 unocc 2.087721e-01 5.681024e+00 Energy of MO: 1672 unocc 2.105697e-01 5.729938e+00 Energy of MO: 1673 unocc 2.106073e-01 5.730961e+00 Energy of MO: 1674 unocc 2.106435e-01 5.731947e+00 Energy of MO: 1675 unocc 2.107282e-01 5.734251e+00 Energy of MO: 1676 unocc 2.109143e-01 5.739317e+00 Energy of MO: 1677 unocc 2.110248e-01 5.742322e+00 Energy of MO: 1678 unocc 2.112531e-01 5.748535e+00 Energy of MO: 1679 unocc 2.114073e-01 5.752732e+00 Energy of MO: 1680 unocc 2.120325e-01 5.769744e+00 Energy of MO: 1681 unocc 2.120725e-01 5.770831e+00 Energy of MO: 1682 unocc 2.129641e-01 5.795096e+00 Energy of MO: 1683 unocc 2.129814e-01 5.795565e+00 Energy of MO: 1684 unocc 2.138380e-01 5.818876e+00 Energy of MO: 1685 unocc 2.138995e-01 5.820548e+00 Energy of MO: 1686 unocc 2.150433e-01 5.851674e+00 Energy of MO: 1687 unocc 2.150721e-01 5.852458e+00 Energy of MO: 1688 unocc 2.152775e-01 5.858046e+00 Energy of MO: 1689 unocc 2.153016e-01 5.858701e+00 Energy of MO: 1690 unocc 2.153968e-01 5.861292e+00 Energy of MO: 1691 unocc 2.154074e-01 5.861581e+00 Energy of MO: 1692 unocc 2.163813e-01 5.888083e+00 Energy of MO: 1693 unocc 2.164525e-01 5.890020e+00 Energy of MO: 1694 unocc 2.177238e-01 5.924614e+00 Energy of MO: 1695 unocc 2.178077e-01 5.926897e+00 Energy of MO: 1696 unocc 2.181317e-01 5.935714e+00 Energy of MO: 1697 unocc 2.182612e-01 5.939237e+00 Energy of MO: 1698 unocc 2.195196e-01 5.973481e+00 Energy of MO: 1699 unocc 2.195764e-01 5.975026e+00 Energy of MO: 1700 unocc 2.201906e-01 5.991739e+00 Energy of MO: 1701 unocc 2.202644e-01 5.993747e+00 Energy of MO: 1702 unocc 2.203733e-01 5.996712e+00 Energy of MO: 1703 unocc 2.204484e-01 5.998754e+00 Energy of MO: 1704 unocc 2.219157e-01 6.038683e+00 Energy of MO: 1705 unocc 2.219816e-01 6.040475e+00 Energy of MO: 1706 unocc 2.220199e-01 6.041516e+00 Energy of MO: 1707 unocc 2.220662e-01 6.042778e+00 | [a.u.] | [eV] | Electronic energy(SCF): -1.862949e+03 -5.069384e+04 Note that this electronic energy includs core-repulsions and vdW correction. | [a.u.] | [eV] | Core repulsion energy: 7.420225e+04 2.019162e+06 | [a.u.] | [eV] | Empirical van der Waals correction: -1.087222e+00 -2.958505e+01 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Total Dipole moment(SCF): 2.259967e+02 1.013998e+00 -2.086799e-02 2.259990e+02 5.744265e+02 2.577327e+00 -5.304115e-02 5.744323e+02 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Electronic Dipole moment(SCF): 4.286211e+02 2.362385e+00 -2.255274e-02 4.286277e+02 1.089447e+03 6.004584e+00 -5.732335e-02 1.089463e+03 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Core Dipole moment: -2.026244e+02 -1.348386e+00 1.684748e-03 2.026289e+02 -5.150200e+02 -3.427257e+00 4.282202e-03 5.150314e+02 | i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| Mulliken charge: 0 C 4.000000e+00 -9.220178e-02 Mulliken charge: 1 C 4.000000e+00 -9.053722e-02 Mulliken charge: 2 C 4.000000e+00 -8.396728e-02 Mulliken charge: 3 C 4.000000e+00 -1.569979e-02 Mulliken charge: 4 C 4.000000e+00 -3.291822e-03 Mulliken charge: 5 C 4.000000e+00 -1.349599e-02 Mulliken charge: 6 C 4.000000e+00 -9.044582e-02 Mulliken charge: 7 C 4.000000e+00 -8.393658e-02 Mulliken charge: 8 C 4.000000e+00 -1.424239e-02 Mulliken charge: 9 C 4.000000e+00 -5.870768e-03 Mulliken charge: 10 C 4.000000e+00 -1.338331e-02 Mulliken charge: 11 C 4.000000e+00 -5.386505e-03 Mulliken charge: 12 C 4.000000e+00 -6.307748e-03 Mulliken charge: 13 C 4.000000e+00 3.951603e-04 Mulliken charge: 14 C 4.000000e+00 -2.988176e-03 Mulliken charge: 15 C 4.000000e+00 -9.062939e-02 Mulliken charge: 16 C 4.000000e+00 -8.387804e-02 Mulliken charge: 17 C 4.000000e+00 -1.385402e-02 Mulliken charge: 18 C 4.000000e+00 -6.499505e-03 Mulliken charge: 19 C 4.000000e+00 -1.280317e-02 Mulliken charge: 20 C 4.000000e+00 -7.371532e-03 Mulliken charge: 21 C 4.000000e+00 -5.531948e-03 Mulliken charge: 22 C 4.000000e+00 6.297383e-04 Mulliken charge: 23 C 4.000000e+00 -2.372157e-03 Mulliken charge: 24 C 4.000000e+00 5.694237e-03 Mulliken charge: 25 C 4.000000e+00 -4.077736e-03 Mulliken charge: 26 C 4.000000e+00 3.067932e-03 Mulliken charge: 27 C 4.000000e+00 -5.073426e-03 Mulliken charge: 28 C 4.000000e+00 -9.315532e-02 Mulliken charge: 29 C 4.000000e+00 -8.261880e-02 Mulliken charge: 30 C 4.000000e+00 -1.507288e-02 Mulliken charge: 31 C 4.000000e+00 -6.099021e-03 Mulliken charge: 32 C 4.000000e+00 -1.429369e-02 Mulliken charge: 33 C 4.000000e+00 -7.830227e-03 Mulliken charge: 34 C 4.000000e+00 -4.955441e-03 Mulliken charge: 35 C 4.000000e+00 4.036366e-04 Mulliken charge: 36 C 4.000000e+00 -1.981363e-03 Mulliken charge: 37 C 4.000000e+00 4.974436e-03 Mulliken charge: 38 C 4.000000e+00 -4.019924e-03 Mulliken charge: 39 C 4.000000e+00 1.871591e-03 Mulliken charge: 40 C 4.000000e+00 -4.664285e-03 Mulliken charge: 41 C 4.000000e+00 1.089768e-03 Mulliken charge: 42 C 4.000000e+00 -3.279640e-03 Mulliken charge: 43 C 4.000000e+00 3.082717e-03 Mulliken charge: 44 C 4.000000e+00 -2.836648e-03 Mulliken charge: 45 C 4.000000e+00 -3.473128e-02 Mulliken charge: 46 C 4.000000e+00 -6.607187e-02 Mulliken charge: 47 C 4.000000e+00 -1.358816e-02 Mulliken charge: 48 C 4.000000e+00 -6.430712e-03 Mulliken charge: 49 C 4.000000e+00 -1.443925e-02 Mulliken charge: 50 C 4.000000e+00 -7.741538e-03 Mulliken charge: 51 C 4.000000e+00 -6.046802e-03 Mulliken charge: 52 C 4.000000e+00 3.233702e-04 Mulliken charge: 53 C 4.000000e+00 -5.499472e-03 Mulliken charge: 54 C 4.000000e+00 6.685032e-03 Mulliken charge: 55 C 4.000000e+00 -2.984965e-03 Mulliken charge: 56 C 4.000000e+00 -5.560283e-04 Mulliken charge: 57 C 4.000000e+00 -5.000694e-03 Mulliken charge: 58 C 4.000000e+00 8.755619e-04 Mulliken charge: 59 C 4.000000e+00 -3.046102e-03 Mulliken charge: 60 C 4.000000e+00 2.929296e-03 Mulliken charge: 61 C 4.000000e+00 -3.020703e-03 Mulliken charge: 62 C 4.000000e+00 2.224749e-03 Mulliken charge: 63 C 4.000000e+00 -3.421333e-03 Mulliken charge: 64 C 4.000000e+00 1.100006e-03 Mulliken charge: 65 C 4.000000e+00 -2.680704e-03 Mulliken charge: 66 C 4.000000e+00 -4.668369e-03 Mulliken charge: 67 C 4.000000e+00 -7.358991e-03 Mulliken charge: 68 C 4.000000e+00 -5.694599e-03 Mulliken charge: 69 C 4.000000e+00 -4.505327e-03 Mulliken charge: 70 C 4.000000e+00 3.805523e-03 Mulliken charge: 71 C 4.000000e+00 -3.320189e-03 Mulliken charge: 72 C 4.000000e+00 4.880775e-03 Mulliken charge: 73 C 4.000000e+00 -6.383175e-03 Mulliken charge: 74 C 4.000000e+00 -1.405364e-03 Mulliken charge: 75 C 4.000000e+00 -3.185760e-03 Mulliken charge: 76 C 4.000000e+00 7.139061e-03 Mulliken charge: 77 C 4.000000e+00 -2.887832e-03 Mulliken charge: 78 C 4.000000e+00 5.254330e-04 Mulliken charge: 79 C 4.000000e+00 -3.712780e-03 Mulliken charge: 80 C 4.000000e+00 1.155406e-03 Mulliken charge: 81 C 4.000000e+00 -3.683620e-03 Mulliken charge: 82 C 4.000000e+00 6.390103e-04 Mulliken charge: 83 C 4.000000e+00 -2.656545e-03 Mulliken charge: 84 C 4.000000e+00 1.622995e-03 Mulliken charge: 85 C 4.000000e+00 -1.933523e-03 Mulliken charge: 86 C 4.000000e+00 1.578082e-03 Mulliken charge: 87 C 4.000000e+00 -1.996304e-03 Mulliken charge: 88 C 4.000000e+00 5.270422e-03 Mulliken charge: 89 C 4.000000e+00 -3.971479e-03 Mulliken charge: 90 C 4.000000e+00 4.717674e-03 Mulliken charge: 91 C 4.000000e+00 -5.347710e-03 Mulliken charge: 92 C 4.000000e+00 1.053011e-03 Mulliken charge: 93 C 4.000000e+00 -3.819594e-03 Mulliken charge: 94 C 4.000000e+00 1.538788e-03 Mulliken charge: 95 C 4.000000e+00 -4.977929e-03 Mulliken charge: 96 C 4.000000e+00 3.514870e-03 Mulliken charge: 97 C 4.000000e+00 -1.222842e-03 Mulliken charge: 98 C 4.000000e+00 4.387979e-03 Mulliken charge: 99 C 4.000000e+00 -2.626413e-03 Mulliken charge: 100 C 4.000000e+00 2.631736e-03 Mulliken charge: 101 C 4.000000e+00 2.624285e-03 Mulliken charge: 102 C 4.000000e+00 -1.424625e-03 Mulliken charge: 103 C 4.000000e+00 -3.713843e-03 Mulliken charge: 104 C 4.000000e+00 7.458997e-04 Mulliken charge: 105 C 4.000000e+00 -2.476261e-03 Mulliken charge: 106 C 4.000000e+00 3.719823e-04 Mulliken charge: 107 C 4.000000e+00 -1.842557e-03 Mulliken charge: 108 C 4.000000e+00 5.798659e-04 Mulliken charge: 109 C 4.000000e+00 -1.158859e-03 Mulliken charge: 110 C 4.000000e+00 1.217193e-03 Mulliken charge: 111 C 4.000000e+00 -3.689494e-03 Mulliken charge: 112 C 4.000000e+00 2.844499e-03 Mulliken charge: 113 C 4.000000e+00 -2.777877e-03 Mulliken charge: 114 C 4.000000e+00 2.724308e-03 Mulliken charge: 115 C 4.000000e+00 -3.169743e-03 Mulliken charge: 116 C 4.000000e+00 3.754146e-04 Mulliken charge: 117 C 4.000000e+00 -4.686164e-03 Mulliken charge: 118 C 4.000000e+00 -1.837479e-05 Mulliken charge: 119 C 4.000000e+00 -1.482152e-03 Mulliken charge: 120 C 4.000000e+00 8.447643e-03 Mulliken charge: 121 C 4.000000e+00 -3.189394e-03 Mulliken charge: 122 C 4.000000e+00 3.067373e-03 Mulliken charge: 123 C 4.000000e+00 -3.590118e-04 Mulliken charge: 124 C 4.000000e+00 -1.479153e-03 Mulliken charge: 125 C 4.000000e+00 2.990743e-04 Mulliken charge: 126 C 4.000000e+00 2.316332e-04 Mulliken charge: 127 C 4.000000e+00 -2.331415e-03 Mulliken charge: 128 C 4.000000e+00 -4.755373e-04 Mulliken charge: 129 C 4.000000e+00 -1.272801e-03 Mulliken charge: 130 C 4.000000e+00 -8.928226e-05 Mulliken charge: 131 C 4.000000e+00 -7.426845e-04 Mulliken charge: 132 C 4.000000e+00 2.660800e-03 Mulliken charge: 133 C 4.000000e+00 -3.420110e-03 Mulliken charge: 134 C 4.000000e+00 1.130770e-03 Mulliken charge: 135 C 4.000000e+00 -2.835123e-03 Mulliken charge: 136 C 4.000000e+00 1.228182e-03 Mulliken charge: 137 C 4.000000e+00 -2.057963e-03 Mulliken charge: 138 C 4.000000e+00 1.348035e-03 Mulliken charge: 139 C 4.000000e+00 -2.435409e-03 Mulliken charge: 140 C 4.000000e+00 4.427472e-04 Mulliken charge: 141 C 4.000000e+00 -3.137906e-03 Mulliken charge: 142 C 4.000000e+00 -3.214749e-04 Mulliken charge: 143 C 4.000000e+00 -3.389571e-03 Mulliken charge: 144 C 4.000000e+00 3.182935e-03 Mulliken charge: 145 C 4.000000e+00 3.636406e-03 Mulliken charge: 146 C 4.000000e+00 9.183735e-04 Mulliken charge: 147 C 4.000000e+00 4.068860e-03 Mulliken charge: 148 C 4.000000e+00 -1.345128e-03 Mulliken charge: 149 C 4.000000e+00 -1.317184e-03 Mulliken charge: 150 C 4.000000e+00 -1.995606e-03 Mulliken charge: 151 C 4.000000e+00 -1.218524e-03 Mulliken charge: 152 C 4.000000e+00 -1.124441e-03 Mulliken charge: 153 C 4.000000e+00 -8.038234e-04 Mulliken charge: 154 C 4.000000e+00 1.603201e-03 Mulliken charge: 155 C 4.000000e+00 -1.909446e-03 Mulliken charge: 156 C 4.000000e+00 1.637312e-03 Mulliken charge: 157 C 4.000000e+00 -1.946097e-03 Mulliken charge: 158 C 4.000000e+00 8.034492e-04 Mulliken charge: 159 C 4.000000e+00 -1.997009e-03 Mulliken charge: 160 C 4.000000e+00 5.522803e-04 Mulliken charge: 161 C 4.000000e+00 -1.581591e-03 Mulliken charge: 162 C 4.000000e+00 4.705314e-04 Mulliken charge: 163 C 4.000000e+00 -1.333416e-03 Mulliken charge: 164 C 4.000000e+00 -1.598357e-03 Mulliken charge: 165 C 4.000000e+00 -1.620888e-03 Mulliken charge: 166 C 4.000000e+00 1.330395e-03 Mulliken charge: 167 C 4.000000e+00 -2.589107e-03 Mulliken charge: 168 C 4.000000e+00 -4.466504e-04 Mulliken charge: 169 C 4.000000e+00 2.682236e-03 Mulliken charge: 170 C 4.000000e+00 -1.331208e-03 Mulliken charge: 171 C 4.000000e+00 2.752209e-03 Mulliken charge: 172 C 4.000000e+00 2.625937e-03 Mulliken charge: 173 C 4.000000e+00 -1.067234e-03 Mulliken charge: 174 C 4.000000e+00 -2.718303e-03 Mulliken charge: 175 C 4.000000e+00 -4.030790e-04 Mulliken charge: 176 C 4.000000e+00 7.465482e-04 Mulliken charge: 177 C 4.000000e+00 -1.777531e-03 Mulliken charge: 178 C 4.000000e+00 5.814278e-04 Mulliken charge: 179 C 4.000000e+00 -1.252863e-03 Mulliken charge: 180 C 4.000000e+00 5.428783e-04 Mulliken charge: 181 C 4.000000e+00 -9.346843e-04 Mulliken charge: 182 C 4.000000e+00 1.567472e-04 Mulliken charge: 183 C 4.000000e+00 -8.998498e-04 Mulliken charge: 184 C 4.000000e+00 -2.900173e-04 Mulliken charge: 185 C 4.000000e+00 -6.947754e-04 Mulliken charge: 186 C 4.000000e+00 -7.559036e-04 Mulliken charge: 187 C 4.000000e+00 -4.545826e-04 Mulliken charge: 188 C 4.000000e+00 -2.241674e-03 Mulliken charge: 189 C 4.000000e+00 -2.198158e-03 Mulliken charge: 190 C 4.000000e+00 -4.918896e-04 Mulliken charge: 191 C 4.000000e+00 4.598699e-03 Mulliken charge: 192 C 4.000000e+00 -4.519261e-04 Mulliken charge: 193 C 4.000000e+00 1.020279e-03 Mulliken charge: 194 C 4.000000e+00 1.045100e-03 Mulliken charge: 195 C 4.000000e+00 -4.582729e-04 Mulliken charge: 196 C 4.000000e+00 -3.103712e-03 Mulliken charge: 197 C 4.000000e+00 4.256677e-03 Mulliken charge: 198 C 4.000000e+00 5.458474e-04 Mulliken charge: 199 C 4.000000e+00 3.441344e-03 Mulliken charge: 200 C 4.000000e+00 -1.987625e-03 Mulliken charge: 201 C 4.000000e+00 -1.331326e-02 Mulliken charge: 202 C 4.000000e+00 5.007586e-04 Mulliken charge: 203 C 4.000000e+00 -8.871614e-04 Mulliken charge: 204 C 4.000000e+00 9.418770e-05 Mulliken charge: 205 C 4.000000e+00 -7.633478e-04 Mulliken charge: 206 C 4.000000e+00 -1.852947e-04 Mulliken charge: 207 C 4.000000e+00 -5.236980e-04 Mulliken charge: 208 C 4.000000e+00 -4.426929e-04 Mulliken charge: 209 C 4.000000e+00 -1.514950e-04 Mulliken charge: 210 C 4.000000e+00 -7.507526e-04 Mulliken charge: 211 C 4.000000e+00 1.468310e-04 Mulliken charge: 212 C 4.000000e+00 -1.144010e-03 Mulliken charge: 213 C 4.000000e+00 5.032053e-04 Mulliken charge: 214 C 4.000000e+00 -2.165066e-03 Mulliken charge: 215 C 4.000000e+00 -1.364395e-04 Mulliken charge: 216 C 4.000000e+00 -2.555188e-03 Mulliken charge: 217 C 4.000000e+00 -1.571841e-03 Mulliken charge: 218 C 4.000000e+00 -2.567881e-03 Mulliken charge: 219 C 4.000000e+00 2.512658e-03 Mulliken charge: 220 C 4.000000e+00 3.050609e-03 Mulliken charge: 221 C 4.000000e+00 1.129243e-03 Mulliken charge: 222 C 4.000000e+00 -2.099365e-03 Mulliken charge: 223 C 4.000000e+00 2.032655e-03 Mulliken charge: 224 C 4.000000e+00 -5.027380e-03 Mulliken charge: 225 C 4.000000e+00 -1.442356e-03 Mulliken charge: 226 C 4.000000e+00 -3.306013e-03 Mulliken charge: 227 C 4.000000e+00 4.130180e-03 Mulliken charge: 228 C 4.000000e+00 -6.800281e-03 Mulliken charge: 229 C 4.000000e+00 -5.243341e-03 Mulliken charge: 230 C 4.000000e+00 -3.460923e-02 Mulliken charge: 231 C 4.000000e+00 -2.631667e-04 Mulliken charge: 232 C 4.000000e+00 -4.361070e-04 Mulliken charge: 233 C 4.000000e+00 -5.707795e-04 Mulliken charge: 234 C 4.000000e+00 -1.417487e-04 Mulliken charge: 235 C 4.000000e+00 -7.552984e-04 Mulliken charge: 236 C 4.000000e+00 1.797496e-04 Mulliken charge: 237 C 4.000000e+00 -8.843038e-04 Mulliken charge: 238 C 4.000000e+00 4.785986e-04 Mulliken charge: 239 C 4.000000e+00 -1.348885e-03 Mulliken charge: 240 C 4.000000e+00 4.893716e-04 Mulliken charge: 241 C 4.000000e+00 -1.911686e-03 Mulliken charge: 242 C 4.000000e+00 8.646277e-04 Mulliken charge: 243 C 4.000000e+00 -2.035119e-03 Mulliken charge: 244 C 4.000000e+00 1.573017e-03 Mulliken charge: 245 C 4.000000e+00 -2.669520e-03 Mulliken charge: 246 C 4.000000e+00 -2.696756e-04 Mulliken charge: 247 C 4.000000e+00 -3.276685e-03 Mulliken charge: 248 C 4.000000e+00 1.486139e-03 Mulliken charge: 249 C 4.000000e+00 -3.530915e-03 Mulliken charge: 250 C 4.000000e+00 1.355117e-03 Mulliken charge: 251 C 4.000000e+00 -5.113020e-03 Mulliken charge: 252 C 4.000000e+00 3.636792e-03 Mulliken charge: 253 C 4.000000e+00 -4.357443e-03 Mulliken charge: 254 C 4.000000e+00 -6.182640e-03 Mulliken charge: 255 C 4.000000e+00 -1.300286e-02 Mulliken charge: 256 C 4.000000e+00 -6.645195e-02 Mulliken charge: 257 C 4.000000e+00 -8.071291e-04 Mulliken charge: 258 C 4.000000e+00 1.682766e-04 Mulliken charge: 259 C 4.000000e+00 -9.720969e-04 Mulliken charge: 260 C 4.000000e+00 4.129044e-04 Mulliken charge: 261 C 4.000000e+00 -1.440418e-03 Mulliken charge: 262 C 4.000000e+00 3.998662e-04 Mulliken charge: 263 C 4.000000e+00 -1.780997e-03 Mulliken charge: 264 C 4.000000e+00 9.514097e-04 Mulliken charge: 265 C 4.000000e+00 -1.717009e-03 Mulliken charge: 266 C 4.000000e+00 1.642304e-03 Mulliken charge: 267 C 4.000000e+00 -2.006071e-03 Mulliken charge: 268 C 4.000000e+00 1.096176e-03 Mulliken charge: 269 C 4.000000e+00 -3.043314e-03 Mulliken charge: 270 C 4.000000e+00 1.134876e-03 Mulliken charge: 271 C 4.000000e+00 -3.578140e-03 Mulliken charge: 272 C 4.000000e+00 2.550828e-03 Mulliken charge: 273 C 4.000000e+00 -3.951469e-03 Mulliken charge: 274 C 4.000000e+00 6.632189e-04 Mulliken charge: 275 C 4.000000e+00 -2.843663e-03 Mulliken charge: 276 C 4.000000e+00 3.591357e-03 Mulliken charge: 277 C 4.000000e+00 -1.420840e-02 Mulliken charge: 278 C 4.000000e+00 -6.833306e-03 Mulliken charge: 279 C 4.000000e+00 -9.322450e-02 Mulliken charge: 280 C 4.000000e+00 -1.805593e-03 Mulliken charge: 281 C 4.000000e+00 1.835248e-04 Mulliken charge: 282 C 4.000000e+00 -1.966214e-03 Mulliken charge: 283 C 4.000000e+00 8.297991e-04 Mulliken charge: 284 C 4.000000e+00 -1.567899e-03 Mulliken charge: 285 C 4.000000e+00 1.372723e-03 Mulliken charge: 286 C 4.000000e+00 -1.987733e-03 Mulliken charge: 287 C 4.000000e+00 8.012692e-04 Mulliken charge: 288 C 4.000000e+00 -2.921018e-03 Mulliken charge: 289 C 4.000000e+00 1.282154e-03 Mulliken charge: 290 C 4.000000e+00 -3.091876e-03 Mulliken charge: 291 C 4.000000e+00 3.011843e-03 Mulliken charge: 292 C 4.000000e+00 -2.654832e-03 Mulliken charge: 293 C 4.000000e+00 2.128422e-03 Mulliken charge: 294 C 4.000000e+00 -4.845583e-03 Mulliken charge: 295 C 4.000000e+00 5.046919e-03 Mulliken charge: 296 C 4.000000e+00 -5.186033e-03 Mulliken charge: 297 C 4.000000e+00 -7.776427e-03 Mulliken charge: 298 C 4.000000e+00 -1.458569e-02 Mulliken charge: 299 C 4.000000e+00 -8.249927e-02 Mulliken charge: 300 C 4.000000e+00 2.282942e-03 Mulliken charge: 301 C 4.000000e+00 -2.636055e-03 Mulliken charge: 302 C 4.000000e+00 1.113525e-05 Mulliken charge: 303 C 4.000000e+00 -2.369325e-03 Mulliken charge: 304 C 4.000000e+00 3.255889e-04 Mulliken charge: 305 C 4.000000e+00 -2.833013e-03 Mulliken charge: 306 C 4.000000e+00 1.418912e-03 Mulliken charge: 307 C 4.000000e+00 -2.743510e-03 Mulliken charge: 308 C 4.000000e+00 2.832216e-03 Mulliken charge: 309 C 4.000000e+00 -2.457915e-03 Mulliken charge: 310 C 4.000000e+00 1.350244e-03 Mulliken charge: 311 C 4.000000e+00 -3.951416e-03 Mulliken charge: 312 C 4.000000e+00 9.399427e-04 Mulliken charge: 313 C 4.000000e+00 -2.219412e-03 Mulliken charge: 314 C 4.000000e+00 1.757884e-03 Mulliken charge: 315 C 4.000000e+00 -1.349166e-02 Mulliken charge: 316 C 4.000000e+00 -5.910307e-03 Mulliken charge: 317 C 4.000000e+00 -9.026234e-02 Mulliken charge: 318 C 4.000000e+00 2.256749e-03 Mulliken charge: 319 C 4.000000e+00 -4.761098e-03 Mulliken charge: 320 C 4.000000e+00 1.613791e-04 Mulliken charge: 321 C 4.000000e+00 -2.941803e-03 Mulliken charge: 322 C 4.000000e+00 2.274540e-03 Mulliken charge: 323 C 4.000000e+00 -2.429590e-03 Mulliken charge: 324 C 4.000000e+00 8.228583e-04 Mulliken charge: 325 C 4.000000e+00 -3.944346e-03 Mulliken charge: 326 C 4.000000e+00 1.147437e-03 Mulliken charge: 327 C 4.000000e+00 -4.233134e-03 Mulliken charge: 328 C 4.000000e+00 4.978225e-03 Mulliken charge: 329 C 4.000000e+00 -4.881080e-03 Mulliken charge: 330 C 4.000000e+00 -7.682860e-03 Mulliken charge: 331 C 4.000000e+00 -1.394393e-02 Mulliken charge: 332 C 4.000000e+00 -8.416135e-02 Mulliken charge: 333 C 4.000000e+00 4.760632e-03 Mulliken charge: 334 C 4.000000e+00 -4.097182e-03 Mulliken charge: 335 C 4.000000e+00 -5.298108e-04 Mulliken charge: 336 C 4.000000e+00 -4.571933e-03 Mulliken charge: 337 C 4.000000e+00 1.779925e-03 Mulliken charge: 338 C 4.000000e+00 -3.993685e-03 Mulliken charge: 339 C 4.000000e+00 5.069396e-03 Mulliken charge: 340 C 4.000000e+00 -1.869771e-03 Mulliken charge: 341 C 4.000000e+00 6.472956e-04 Mulliken charge: 342 C 4.000000e+00 -1.304965e-02 Mulliken charge: 343 C 4.000000e+00 -6.291637e-03 Mulliken charge: 344 C 4.000000e+00 -9.012897e-02 Mulliken charge: 345 C 4.000000e+00 4.897539e-04 Mulliken charge: 346 C 4.000000e+00 -7.323395e-03 Mulliken charge: 347 C 4.000000e+00 4.361612e-03 Mulliken charge: 348 C 4.000000e+00 -2.442527e-03 Mulliken charge: 349 C 4.000000e+00 3.363221e-04 Mulliken charge: 350 C 4.000000e+00 -5.212522e-03 Mulliken charge: 351 C 4.000000e+00 -7.208427e-03 Mulliken charge: 352 C 4.000000e+00 -1.435000e-02 Mulliken charge: 353 C 4.000000e+00 -8.422486e-02 Mulliken charge: 354 C 4.000000e+00 -6.182896e-04 Mulliken charge: 355 C 4.000000e+00 -7.461579e-03 Mulliken charge: 356 C 4.000000e+00 -5.734336e-03 Mulliken charge: 357 C 4.000000e+00 -1.349102e-02 Mulliken charge: 358 C 4.000000e+00 -5.986372e-03 Mulliken charge: 359 C 4.000000e+00 -9.032473e-02 Mulliken charge: 360 C 4.000000e+00 -3.694318e-03 Mulliken charge: 361 C 4.000000e+00 -9.249620e-02 Mulliken charge: 362 C 4.000000e+00 -1.583387e-02 Mulliken charge: 363 C 4.000000e+00 -8.428714e-02 Mulliken charge: 364 C 4.000000e+00 -7.998512e-02 Mulliken charge: 365 C 4.000000e+00 -7.958023e-02 Mulliken charge: 366 H 1.000000e+00 1.157122e-01 Mulliken charge: 367 H 1.000000e+00 1.162596e-01 Mulliken charge: 368 H 1.000000e+00 1.156978e-01 Mulliken charge: 369 H 1.000000e+00 1.160709e-01 Mulliken charge: 370 H 1.000000e+00 1.155415e-01 Mulliken charge: 371 H 1.000000e+00 1.158574e-01 Mulliken charge: 372 H 1.000000e+00 1.154240e-01 Mulliken charge: 373 H 1.000000e+00 1.162380e-01 Mulliken charge: 374 H 1.000000e+00 1.154650e-01 Mulliken charge: 375 H 1.000000e+00 1.171165e-01 Mulliken charge: 376 H 1.000000e+00 1.172070e-01 Mulliken charge: 377 H 1.000000e+00 1.161731e-01 Mulliken charge: 378 H 1.000000e+00 1.154603e-01 Mulliken charge: 379 H 1.000000e+00 1.158265e-01 Mulliken charge: 380 H 1.000000e+00 1.153480e-01 Mulliken charge: 381 H 1.000000e+00 1.161016e-01 Mulliken charge: 382 H 1.000000e+00 1.154869e-01 Mulliken charge: 383 H 1.000000e+00 1.163050e-01 Mulliken charge: 384 H 1.000000e+00 1.157268e-01 Mulliken charge: 385 H 1.000000e+00 1.157486e-01 Mulliken charge: 386 H 1.000000e+00 1.136849e-01 Mulliken charge: 387 H 1.000000e+00 1.137463e-01 Mulliken charge: 388 C 4.000000e+00 -2.133628e-01 Mulliken charge: 389 C 4.000000e+00 -1.214626e-01 Mulliken charge: 390 C 4.000000e+00 -1.169724e-01 Mulliken charge: 391 C 4.000000e+00 -2.170596e-01 Mulliken charge: 392 S 6.000000e+00 3.949620e-01 Mulliken charge: 393 H 1.000000e+00 1.368854e-01 Mulliken charge: 394 H 1.000000e+00 1.364338e-01 Mulliken charge: 395 C 4.000000e+00 -3.350038e-01 Mulliken charge: 396 C 4.000000e+00 -1.174482e-01 Mulliken charge: 397 C 4.000000e+00 -1.244987e-01 Mulliken charge: 398 C 4.000000e+00 -2.231578e-01 Mulliken charge: 399 S 6.000000e+00 3.903914e-01 Mulliken charge: 400 H 1.000000e+00 1.510726e-01 Mulliken charge: 401 H 1.000000e+00 1.290723e-01 Mulliken charge: 402 H 1.000000e+00 1.351039e-01 Mulliken charge: 403 C 4.000000e+00 -2.155888e-01 Mulliken charge: 404 C 4.000000e+00 -1.196134e-01 Mulliken charge: 405 C 4.000000e+00 -1.181090e-01 Mulliken charge: 406 C 4.000000e+00 -2.151495e-01 Mulliken charge: 407 S 6.000000e+00 3.946288e-01 Mulliken charge: 408 H 1.000000e+00 1.367998e-01 Mulliken charge: 409 H 1.000000e+00 1.366703e-01 Mulliken charge: 410 C 4.000000e+00 -2.088961e-01 Mulliken charge: 411 C 4.000000e+00 -1.215208e-01 Mulliken charge: 412 C 4.000000e+00 -1.176751e-01 Mulliken charge: 413 C 4.000000e+00 -2.204457e-01 Mulliken charge: 414 S 6.000000e+00 3.927569e-01 Mulliken charge: 415 H 1.000000e+00 1.370763e-01 Mulliken charge: 416 H 1.000000e+00 1.361849e-01 Mulliken charge: 417 C 4.000000e+00 -2.135800e-01 Mulliken charge: 418 C 4.000000e+00 -1.189813e-01 Mulliken charge: 419 C 4.000000e+00 -1.189455e-01 Mulliken charge: 420 C 4.000000e+00 -2.169315e-01 Mulliken charge: 421 S 6.000000e+00 3.943572e-01 Mulliken charge: 422 H 1.000000e+00 1.369158e-01 Mulliken charge: 423 H 1.000000e+00 1.366928e-01 Mulliken charge: 424 C 4.000000e+00 -2.150964e-01 Mulliken charge: 425 C 4.000000e+00 -1.181250e-01 Mulliken charge: 426 C 4.000000e+00 -1.198222e-01 Mulliken charge: 427 C 4.000000e+00 -2.158855e-01 Mulliken charge: 428 S 6.000000e+00 3.953632e-01 Mulliken charge: 429 H 1.000000e+00 1.366766e-01 Mulliken charge: 430 H 1.000000e+00 1.369380e-01 Mulliken charge: 431 S 6.000000e+00 3.896721e-01 Mulliken charge: 432 C 4.000000e+00 -3.353096e-01 Mulliken charge: 433 C 4.000000e+00 -1.174906e-01 Mulliken charge: 434 C 4.000000e+00 -2.229313e-01 Mulliken charge: 435 C 4.000000e+00 -1.212057e-01 Mulliken charge: 436 C 4.000000e+00 -1.246225e-01 Mulliken charge: 437 C 4.000000e+00 -2.091258e-01 Mulliken charge: 438 C 4.000000e+00 -1.181043e-01 Mulliken charge: 439 H 1.000000e+00 1.371750e-01 Mulliken charge: 440 H 1.000000e+00 1.291839e-01 Mulliken charge: 441 S 6.000000e+00 3.927090e-01 Mulliken charge: 442 C 4.000000e+00 -2.200147e-01 Mulliken charge: 443 H 1.000000e+00 1.361906e-01 Mulliken charge: 444 H 1.000000e+00 1.353796e-01 Mulliken charge: 445 S 6.000000e+00 3.948489e-01 Mulliken charge: 446 C 4.000000e+00 -2.135694e-01 Mulliken charge: 447 C 4.000000e+00 -1.213039e-01 Mulliken charge: 448 C 4.000000e+00 -2.167634e-01 Mulliken charge: 449 C 4.000000e+00 -1.189213e-01 Mulliken charge: 450 C 4.000000e+00 -1.174811e-01 Mulliken charge: 451 C 4.000000e+00 -2.136851e-01 Mulliken charge: 452 C 4.000000e+00 -1.190146e-01 Mulliken charge: 453 H 1.000000e+00 1.367346e-01 Mulliken charge: 454 H 1.000000e+00 1.369968e-01 Mulliken charge: 455 S 6.000000e+00 3.948540e-01 Mulliken charge: 456 C 4.000000e+00 -2.170371e-01 Mulliken charge: 457 H 1.000000e+00 1.368299e-01 Mulliken charge: 458 H 1.000000e+00 1.364116e-01 Mulliken charge: 459 H 1.000000e+00 1.513753e-01 Elapsed time(omp) for the SCF = 535.022983[s]. ********** DONE: PM3-D-SCF ********** ========== START: Conjugate gradient step 1 Number of Line search steps: 6 | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Atom coordinates: 0 C 1.019807e+00 7.112030e+00 3.832031e+01 5.396584e-01 3.763524e+00 2.027823e+01 Atom coordinates: 1 C 6.914071e+00 1.849984e+00 3.791388e+01 3.658768e+00 9.789691e-01 2.006316e+01 Atom coordinates: 2 C 5.784119e+00 4.153400e+00 3.804777e+01 3.060824e+00 2.197884e+00 2.013401e+01 Atom coordinates: 3 C 4.600990e+00 5.210018e+00 3.584460e+01 2.434739e+00 2.757023e+00 1.896814e+01 Atom coordinates: 4 C 2.298959e+00 6.586526e+00 3.597031e+01 1.216557e+00 3.485439e+00 1.903467e+01 Atom coordinates: 5 C 9.155994e-01 6.933637e+00 3.372269e+01 4.845143e-01 3.669123e+00 1.784528e+01 Atom coordinates: 6 C 4.501457e+00 -5.666500e+00 3.747525e+01 2.382069e+00 -2.998583e+00 1.983105e+01 Atom coordinates: 7 C 6.148337e+00 -3.692373e+00 3.761821e+01 3.253560e+00 -1.953920e+00 1.990670e+01 Atom coordinates: 8 C 6.640985e+00 -2.183306e+00 3.542492e+01 3.514258e+00 -1.155356e+00 1.874606e+01 Atom coordinates: 9 C 6.955246e+00 4.939781e-01 3.556404e+01 3.680558e+00 2.614020e-01 1.881968e+01 Atom coordinates: 10 C 6.666065e+00 1.912744e+00 3.333403e+01 3.527530e+00 1.012180e+00 1.763961e+01 Atom coordinates: 11 C 5.430056e+00 4.318921e+00 3.347021e+01 2.873462e+00 2.285475e+00 1.771167e+01 Atom coordinates: 12 C 4.420131e+00 5.356948e+00 3.120202e+01 2.339033e+00 2.834775e+00 1.651140e+01 Atom coordinates: 13 C 2.105923e+00 6.643863e+00 3.132757e+01 1.114407e+00 3.515781e+00 1.657783e+01 Atom coordinates: 14 C 6.702905e-01 6.989009e+00 2.905265e+01 3.547025e-01 3.698424e+00 1.537400e+01 Atom coordinates: 15 C -3.347140e+00 -6.620747e+00 3.701154e+01 -1.771230e+00 -3.503548e+00 1.958566e+01 Atom coordinates: 16 C -8.556040e-01 -7.273766e+00 3.716081e+01 -4.527662e-01 -3.849111e+00 1.966465e+01 Atom coordinates: 17 C 7.224562e-01 -7.089125e+00 3.497668e+01 3.823073e-01 -3.751403e+00 1.850886e+01 Atom coordinates: 18 C 3.296440e+00 -6.258939e+00 3.512591e+01 1.744401e+00 -3.312088e+00 1.858783e+01 Atom coordinates: 19 C 4.466904e+00 -5.393707e+00 3.290295e+01 2.363784e+00 -2.854227e+00 1.741149e+01 Atom coordinates: 20 C 6.151210e+00 -3.282893e+00 3.305113e+01 3.255080e+00 -1.737232e+00 1.748990e+01 Atom coordinates: 21 C 6.681124e+00 -1.916985e+00 3.078343e+01 3.535499e+00 -1.014425e+00 1.628989e+01 Atom coordinates: 22 C 6.895247e+00 7.181481e-01 3.092369e+01 3.648808e+00 3.800276e-01 1.636411e+01 Atom coordinates: 23 C 6.630366e+00 2.173973e+00 2.865457e+01 3.508639e+00 1.150417e+00 1.516334e+01 Atom coordinates: 24 C 5.326549e+00 4.509672e+00 2.878803e+01 2.818688e+00 2.386416e+00 1.523397e+01 Atom coordinates: 25 C 4.298150e+00 5.546881e+00 2.655165e+01 2.274483e+00 2.935283e+00 1.405053e+01 Atom coordinates: 26 C 1.893650e+00 6.781435e+00 2.667627e+01 1.002076e+00 3.588581e+00 1.411647e+01 Atom coordinates: 27 C 4.565560e-01 7.032297e+00 2.442942e+01 2.415990e-01 3.721331e+00 1.292749e+01 Atom coordinates: 28 C -7.564056e+00 6.368641e-02 3.655774e+01 -4.002726e+00 3.370140e-02 1.934552e+01 Atom coordinates: 29 C -7.103150e+00 -2.478565e+00 3.669552e+01 -3.758825e+00 -1.311600e+00 1.941843e+01 Atom coordinates: 30 C -6.247061e+00 -3.807728e+00 3.451663e+01 -3.305802e+00 -2.014963e+00 1.826541e+01 Atom coordinates: 31 C -4.389674e+00 -5.785613e+00 3.466559e+01 -2.322915e+00 -3.061615e+00 1.834424e+01 Atom coordinates: 32 C -3.094213e+00 -6.456873e+00 3.244630e+01 -1.637387e+00 -3.416830e+00 1.716984e+01 Atom coordinates: 33 C -4.733018e-01 -7.089898e+00 3.260092e+01 -2.504605e-01 -3.751812e+00 1.725166e+01 Atom coordinates: 34 C 9.978216e-01 -6.994712e+00 3.033279e+01 5.280245e-01 -3.701442e+00 1.605142e+01 Atom coordinates: 35 C 3.481098e+00 -6.090889e+00 3.048279e+01 1.842118e+00 -3.223160e+00 1.613080e+01 Atom coordinates: 36 C 4.705057e+00 -5.246113e+00 2.822403e+01 2.489809e+00 -2.776124e+00 1.493551e+01 Atom coordinates: 37 C 6.296624e+00 -3.086072e+00 2.836967e+01 3.332030e+00 -1.633079e+00 1.501258e+01 Atom coordinates: 38 C 6.812724e+00 -1.712745e+00 2.614246e+01 3.605138e+00 -9.063457e-01 1.383399e+01 Atom coordinates: 39 C 6.940649e+00 9.844440e-01 2.628028e+01 3.672833e+00 5.209453e-01 1.390693e+01 Atom coordinates: 40 C 6.562556e+00 2.405293e+00 2.403020e+01 3.472755e+00 1.272826e+00 1.271623e+01 Atom coordinates: 41 C 5.188714e+00 4.688742e+00 2.416348e+01 2.745749e+00 2.481176e+00 1.278676e+01 Atom coordinates: 42 C 4.099578e+00 5.685408e+00 2.189514e+01 2.169403e+00 3.008588e+00 1.158641e+01 Atom coordinates: 43 C 1.686555e+00 6.826363e+00 2.202290e+01 8.924863e-01 3.612356e+00 1.165401e+01 Atom coordinates: 44 C 2.456828e-01 7.068797e+00 1.977330e+01 1.300097e-01 3.740646e+00 1.046358e+01 Atom coordinates: 45 C -2.979542e+00 6.454590e+00 3.620219e+01 -1.576706e+00 3.415622e+00 1.915737e+01 Atom coordinates: 46 C -5.215758e+00 5.063292e+00 3.631940e+01 -2.760060e+00 2.679378e+00 1.921940e+01 Atom coordinates: 47 C -6.145347e+00 3.887229e+00 3.412638e+01 -3.251977e+00 2.057033e+00 1.805890e+01 Atom coordinates: 48 C -7.221673e+00 1.373832e+00 3.423265e+01 -3.821545e+00 7.270008e-01 1.811514e+01 Atom coordinates: 49 C -7.258338e+00 -6.401221e-02 3.200315e+01 -3.840947e+00 -3.387380e-02 1.693534e+01 Atom coordinates: 50 C -6.728384e+00 -2.702956e+00 3.214419e+01 -3.560507e+00 -1.430343e+00 1.700997e+01 Atom coordinates: 51 C -6.008826e+00 -3.986175e+00 2.986951e+01 -3.179734e+00 -2.109393e+00 1.580626e+01 Atom coordinates: 52 C -4.136698e+00 -5.853351e+00 3.001923e+01 -2.189046e+00 -3.097460e+00 1.588549e+01 Atom coordinates: 53 C -2.850560e+00 -6.599060e+00 2.776774e+01 -1.508451e+00 -3.492072e+00 1.469406e+01 Atom coordinates: 54 C -2.145781e-01 -7.135132e+00 2.791953e+01 -1.135499e-01 -3.775749e+00 1.477438e+01 Atom coordinates: 55 C 1.253594e+00 -7.014438e+00 2.569895e+01 6.633731e-01 -3.711881e+00 1.359930e+01 Atom coordinates: 56 C 3.755425e+00 -6.008379e+00 2.584799e+01 1.987286e+00 -3.179497e+00 1.367817e+01 Atom coordinates: 57 C 4.899007e+00 -5.065329e+00 2.359811e+01 2.592443e+00 -2.680456e+00 1.248758e+01 Atom coordinates: 58 C 6.403681e+00 -2.871293e+00 2.374341e+01 3.388682e+00 -1.519423e+00 1.256447e+01 Atom coordinates: 59 C 6.869550e+00 -1.461518e+00 2.148281e+01 3.635209e+00 -7.734021e-01 1.136821e+01 Atom coordinates: 60 C 6.900219e+00 1.213300e+00 2.162140e+01 3.651439e+00 6.420506e-01 1.144155e+01 Atom coordinates: 61 C 6.515408e+00 2.628847e+00 1.938119e+01 3.447806e+00 1.391126e+00 1.025608e+01 Atom coordinates: 62 C 5.047861e+00 4.889965e+00 1.951233e+01 2.671213e+00 2.587658e+00 1.032548e+01 Atom coordinates: 63 C 3.927459e+00 5.828780e+00 1.726493e+01 2.078322e+00 3.084457e+00 9.136207e+00 Atom coordinates: 64 C 1.472595e+00 6.894604e+00 1.739242e+01 7.792637e-01 3.648467e+00 9.203671e+00 Atom coordinates: 65 C 1.415631e-02 7.061968e+00 1.512616e+01 7.491195e-03 3.737032e+00 8.004420e+00 Atom coordinates: 66 C -1.788657e+00 6.820584e+00 3.383087e+01 -9.465163e-01 3.609297e+00 1.790253e+01 Atom coordinates: 67 C -3.154958e+00 6.337714e+00 3.159172e+01 -1.669532e+00 3.353774e+00 1.671762e+01 Atom coordinates: 68 C -5.326258e+00 4.792845e+00 3.173538e+01 -2.818534e+00 2.536264e+00 1.679364e+01 Atom coordinates: 69 C -6.213590e+00 3.637099e+00 2.944622e+01 -3.288090e+00 1.924670e+00 1.558227e+01 Atom coordinates: 70 C -7.136605e+00 1.152083e+00 2.957527e+01 -3.776529e+00 6.096559e-01 1.565056e+01 Atom coordinates: 71 C -7.262070e+00 -3.114220e-01 2.732653e+01 -3.842922e+00 -1.647974e-01 1.446058e+01 Atom coordinates: 72 C -6.639508e+00 -2.937231e+00 2.746520e+01 -3.513476e+00 -1.554316e+00 1.453396e+01 Atom coordinates: 73 C -5.893300e+00 -4.201864e+00 2.524273e+01 -3.118600e+00 -2.223531e+00 1.335788e+01 Atom coordinates: 74 C -3.929920e+00 -6.043327e+00 2.539089e+01 -2.079624e+00 -3.197991e+00 1.343628e+01 Atom coordinates: 75 C -2.584319e+00 -6.677425e+00 2.313836e+01 -1.367563e+00 -3.533541e+00 1.224429e+01 Atom coordinates: 76 C 3.714211e-02 -7.121666e+00 2.329025e+01 1.965476e-02 -3.768623e+00 1.232467e+01 Atom coordinates: 77 C 1.517878e+00 -6.955050e+00 2.103769e+01 8.032267e-01 -3.680454e+00 1.113266e+01 Atom coordinates: 78 C 3.967243e+00 -5.865797e+00 2.118682e+01 2.099374e+00 -3.104046e+00 1.121158e+01 Atom coordinates: 79 C 5.095482e+00 -4.916638e+00 1.895552e+01 2.696413e+00 -2.601773e+00 1.003083e+01 Atom coordinates: 80 C 6.540702e+00 -2.642715e+00 1.909908e+01 3.461190e+00 -1.398465e+00 1.010680e+01 Atom coordinates: 81 C 6.928562e+00 -1.221039e+00 1.685351e+01 3.666437e+00 -6.461462e-01 8.918493e+00 Atom coordinates: 82 C 6.870682e+00 1.449245e+00 1.699193e+01 3.635808e+00 7.669074e-01 8.991742e+00 Atom coordinates: 83 C 6.420629e+00 2.855714e+00 1.473089e+01 3.397651e+00 1.511179e+00 7.795253e+00 Atom coordinates: 84 C 4.891545e+00 5.045446e+00 1.486302e+01 2.588494e+00 2.669935e+00 7.865170e+00 Atom coordinates: 85 C 3.754835e+00 5.969980e+00 1.261179e+01 1.986973e+00 3.159177e+00 6.673873e+00 Atom coordinates: 86 C 1.252909e+00 6.955084e+00 1.273797e+01 6.630107e-01 3.680472e+00 6.740643e+00 Atom coordinates: 87 C -2.004745e-01 7.073142e+00 1.048892e+01 -1.060865e-01 3.742946e+00 5.550498e+00 Atom coordinates: 88 C -1.986904e+00 6.784087e+00 2.917658e+01 -1.051424e+00 3.589984e+00 1.543958e+01 Atom coordinates: 89 C -3.360402e+00 6.304238e+00 2.693175e+01 -1.778248e+00 3.336059e+00 1.425167e+01 Atom coordinates: 90 C -5.501166e+00 4.653615e+00 2.705847e+01 -2.911092e+00 2.462587e+00 1.431872e+01 Atom coordinates: 91 C -6.326583e+00 3.455600e+00 2.481986e+01 -3.347884e+00 1.828625e+00 1.313411e+01 Atom coordinates: 92 C -7.182934e+00 9.129549e-01 2.495131e+01 -3.801045e+00 4.831149e-01 1.320366e+01 Atom coordinates: 93 C -7.193958e+00 -5.672006e-01 2.268850e+01 -3.806879e+00 -3.001496e-01 1.200623e+01 Atom coordinates: 94 C -6.497159e+00 -3.133855e+00 2.283092e+01 -3.438148e+00 -1.658365e+00 1.208160e+01 Atom coordinates: 95 C -5.718818e+00 -4.397887e+00 2.058132e+01 -3.026268e+00 -2.327262e+00 1.089116e+01 Atom coordinates: 96 C -3.696118e+00 -6.166227e+00 2.072945e+01 -1.955902e+00 -3.263027e+00 1.096955e+01 Atom coordinates: 97 C -2.352436e+00 -6.776979e+00 1.850148e+01 -1.244855e+00 -3.586223e+00 9.790560e+00 Atom coordinates: 98 C 3.147573e-01 -7.136168e+00 1.865215e+01 1.665624e-01 -3.776297e+00 9.870292e+00 Atom coordinates: 99 C 1.776785e+00 -6.885695e+00 1.640713e+01 9.402339e-01 -3.643753e+00 8.682281e+00 Atom coordinates: 100 C 4.175566e+00 -5.721616e+00 1.655661e+01 2.209614e+00 -3.027749e+00 8.761380e+00 Atom coordinates: 101 C 5.275658e+00 -4.721597e+00 1.430274e+01 2.791758e+00 -2.498561e+00 7.568683e+00 Atom coordinates: 102 C 6.629366e+00 -2.416172e+00 1.444689e+01 3.508109e+00 -1.278583e+00 7.644965e+00 Atom coordinates: 103 C 6.996786e+00 -9.888446e-01 1.220525e+01 3.702540e+00 -5.232740e-01 6.458739e+00 Atom coordinates: 104 C 6.845168e+00 1.696496e+00 1.234234e+01 3.622307e+00 8.977470e-01 6.531286e+00 Atom coordinates: 105 C 6.344901e+00 3.075206e+00 1.009628e+01 3.357577e+00 1.627329e+00 5.342722e+00 Atom coordinates: 106 C 4.739168e+00 5.220234e+00 1.022757e+01 2.507860e+00 2.762429e+00 5.412195e+00 Atom coordinates: 107 C 3.557633e+00 6.091212e+00 7.967701e+00 1.882618e+00 3.223331e+00 4.216325e+00 Atom coordinates: 108 C 1.039966e+00 6.985564e+00 8.094548e+00 5.503263e-01 3.696601e+00 4.283450e+00 Atom coordinates: 109 C -4.224161e-01 7.064484e+00 5.836885e+00 -2.235329e-01 3.738364e+00 3.088746e+00 Atom coordinates: 110 C -2.201186e+00 6.747870e+00 2.455456e+01 -1.164818e+00 3.570819e+00 1.299371e+01 Atom coordinates: 111 C -3.552503e+00 6.166985e+00 2.228313e+01 -1.879903e+00 3.263428e+00 1.179173e+01 Atom coordinates: 112 C -5.601915e+00 4.465677e+00 2.241155e+01 -2.964406e+00 2.363135e+00 1.185968e+01 Atom coordinates: 113 C -6.419540e+00 3.247572e+00 2.015845e+01 -3.397074e+00 1.718541e+00 1.066739e+01 Atom coordinates: 114 C -7.186331e+00 6.667069e-01 2.029060e+01 -3.802842e+00 3.528061e-01 1.073732e+01 Atom coordinates: 115 C -7.163248e+00 -7.992208e-01 1.805568e+01 -3.790627e+00 -4.229295e-01 9.554656e+00 Atom coordinates: 116 C -6.374036e+00 -3.368318e+00 1.819776e+01 -3.372994e+00 -1.782437e+00 9.629839e+00 Atom coordinates: 117 C -5.525784e+00 -4.583645e+00 1.594721e+01 -2.924119e+00 -2.425560e+00 8.438899e+00 Atom coordinates: 118 C -3.463170e+00 -6.271728e+00 1.609651e+01 -1.832631e+00 -3.318856e+00 8.517904e+00 Atom coordinates: 119 C -2.090698e+00 -6.846631e+00 1.384683e+01 -1.106350e+00 -3.623081e+00 7.327428e+00 Atom coordinates: 120 C 5.740911e-01 -7.110527e+00 1.399742e+01 3.037959e-01 -3.762729e+00 7.407115e+00 Atom coordinates: 121 C 2.028286e+00 -6.837625e+00 1.176268e+01 1.073323e+00 -3.618315e+00 6.224543e+00 Atom coordinates: 122 C 4.404396e+00 -5.579158e+00 1.191092e+01 2.330706e+00 -2.952363e+00 6.302987e+00 Atom coordinates: 123 C 5.453126e+00 -4.537825e+00 9.669242e+00 2.885670e+00 -2.401313e+00 5.116742e+00 Atom coordinates: 124 C 6.729250e+00 -2.186172e+00 9.813315e+00 3.560966e+00 -1.156872e+00 5.192983e+00 Atom coordinates: 125 C 7.034532e+00 -7.389796e-01 7.560066e+00 3.722514e+00 -3.910512e-01 4.000615e+00 Atom coordinates: 126 C 6.793020e+00 1.922510e+00 7.697452e+00 3.594711e+00 1.017348e+00 4.073316e+00 Atom coordinates: 127 C 6.259268e+00 3.292985e+00 5.446356e+00 3.312262e+00 1.742572e+00 2.882088e+00 Atom coordinates: 128 C 4.578139e+00 5.384125e+00 5.576721e+00 2.422647e+00 2.849156e+00 2.951074e+00 Atom coordinates: 129 C 3.376205e+00 6.216354e+00 3.325969e+00 1.786611e+00 3.289553e+00 1.760027e+00 Atom coordinates: 130 C 8.179144e-01 7.028424e+00 3.452017e+00 4.328217e-01 3.719282e+00 1.826729e+00 Atom coordinates: 131 C -6.441850e-01 7.043318e+00 1.195815e+00 -3.408880e-01 3.727163e+00 6.327980e-01 Atom coordinates: 132 C -2.422527e+00 6.687025e+00 1.989694e+01 -1.281946e+00 3.538621e+00 1.052901e+01 Atom coordinates: 133 C -3.738109e+00 6.062695e+00 1.765168e+01 -1.978122e+00 3.208240e+00 9.340865e+00 Atom coordinates: 134 C -5.741699e+00 4.279439e+00 1.777952e+01 -3.038376e+00 2.264582e+00 9.408516e+00 Atom coordinates: 135 C -6.489894e+00 3.012843e+00 1.551769e+01 -3.434304e+00 1.594328e+00 8.211605e+00 Atom coordinates: 136 C -7.162083e+00 4.330802e-01 1.565266e+01 -3.790011e+00 2.291762e-01 8.283030e+00 Atom coordinates: 137 C -7.105346e+00 -1.043056e+00 1.340018e+01 -3.759987e+00 -5.519615e-01 7.091071e+00 Atom coordinates: 138 C -6.228987e+00 -3.578305e+00 1.354260e+01 -3.296238e+00 -1.893558e+00 7.166437e+00 Atom coordinates: 139 C -5.361445e+00 -4.771743e+00 1.130673e+01 -2.837154e+00 -2.525098e+00 5.983266e+00 Atom coordinates: 140 C -3.225185e+00 -6.402784e+00 1.145511e+01 -1.706695e+00 -3.388207e+00 6.061785e+00 Atom coordinates: 141 C -1.832273e+00 -6.909766e+00 9.212500e+00 -9.695972e-01 -3.656491e+00 4.875045e+00 Atom coordinates: 142 C 8.348302e-01 -7.084983e+00 9.363580e+00 4.417731e-01 -3.749212e+00 4.954993e+00 Atom coordinates: 143 C 2.284202e+00 -6.751963e+00 7.115582e+00 1.208747e+00 -3.572985e+00 3.765404e+00 Atom coordinates: 144 C 4.601322e+00 -5.419286e+00 7.264750e+00 2.434915e+00 -2.867763e+00 3.844340e+00 Atom coordinates: 145 C 5.628018e+00 -4.352340e+00 5.021688e+00 2.978219e+00 -2.303159e+00 2.657363e+00 Atom coordinates: 146 C 6.824295e+00 -1.950818e+00 5.165545e+00 3.611261e+00 -1.032329e+00 2.733489e+00 Atom coordinates: 147 C 7.080900e+00 -5.005412e-01 2.920823e+00 3.747051e+00 -2.648750e-01 1.545633e+00 Atom coordinates: 148 C 6.749341e+00 2.160800e+00 3.057666e+00 3.571598e+00 1.143446e+00 1.618047e+00 Atom coordinates: 149 C 6.157227e+00 3.505837e+00 8.052476e-01 3.258264e+00 1.855209e+00 4.261187e-01 Atom coordinates: 150 C 4.411622e+00 5.533180e+00 9.354193e-01 2.334530e+00 2.928033e+00 4.950026e-01 Atom coordinates: 151 C 3.177603e+00 6.326070e+00 -1.321871e+00 1.681515e+00 3.347612e+00 -6.995039e-01 Atom coordinates: 152 C 6.000771e-01 7.047267e+00 -1.195817e+00 3.175471e-01 3.729253e+00 -6.327993e-01 Atom coordinates: 153 C -8.619034e-01 7.023114e+00 -3.452040e+00 -4.560996e-01 3.716472e+00 -1.826741e+00 Atom coordinates: 154 C -2.612462e+00 6.593510e+00 1.525195e+01 -1.382455e+00 3.489135e+00 8.070984e+00 Atom coordinates: 155 C -3.923042e+00 5.939907e+00 1.299571e+01 -2.075984e+00 3.143263e+00 6.877033e+00 Atom coordinates: 156 C -5.864383e+00 4.082896e+00 1.312342e+01 -3.103298e+00 2.160575e+00 6.944612e+00 Atom coordinates: 157 C -6.575396e+00 2.804289e+00 1.087929e+01 -3.479550e+00 1.483966e+00 5.757072e+00 Atom coordinates: 158 C -7.163939e+00 1.836659e-01 1.101418e+01 -3.790993e+00 9.719179e-02 5.828451e+00 Atom coordinates: 159 C -7.034533e+00 -1.285523e+00 8.763561e+00 -3.722515e+00 -6.802695e-01 4.637477e+00 Atom coordinates: 160 C -6.078422e+00 -3.780054e+00 8.906915e+00 -3.216562e+00 -2.000318e+00 4.713336e+00 Atom coordinates: 161 C -5.165155e+00 -4.949226e+00 6.657796e+00 -2.733282e+00 -2.619018e+00 3.523154e+00 Atom coordinates: 162 C -2.983747e+00 -6.498752e+00 6.806604e+00 -1.578931e+00 -3.438991e+00 3.601899e+00 Atom coordinates: 163 C -1.580101e+00 -6.974717e+00 4.567046e+00 -8.361536e-01 -3.690861e+00 2.416777e+00 Atom coordinates: 164 C 1.102871e+00 -7.057972e+00 4.717555e+00 5.836144e-01 -3.734918e+00 2.496422e+00 Atom coordinates: 165 C 2.533072e+00 -6.673595e+00 2.477735e+00 1.340444e+00 -3.531514e+00 1.311161e+00 Atom coordinates: 166 C 4.809852e+00 -5.260033e+00 2.626354e+00 2.545264e+00 -2.783489e+00 1.389807e+00 Atom coordinates: 167 C 5.791037e+00 -4.150000e+00 3.806519e-01 3.064485e+00 -2.196085e+00 2.014323e-01 Atom coordinates: 168 C 6.900510e+00 -1.717208e+00 5.242058e-01 3.651592e+00 -9.087071e-01 2.773978e-01 Atom coordinates: 169 C 7.111950e+00 -2.553797e-01 -1.725671e+00 3.763482e+00 -1.351411e-01 -9.131857e-01 Atom coordinates: 170 C 6.688686e+00 2.388238e+00 -1.589356e+00 3.539500e+00 1.263801e+00 -8.410507e-01 Atom coordinates: 171 C 6.061911e+00 3.715143e+00 -3.840410e+00 3.207825e+00 1.965969e+00 -2.032257e+00 Atom coordinates: 172 C 4.241315e+00 5.688499e+00 -3.711264e+00 2.244407e+00 3.010224e+00 -1.963916e+00 Atom coordinates: 173 C 2.983438e+00 6.432399e+00 -5.962460e+00 1.578767e+00 3.403879e+00 -3.155198e+00 Atom coordinates: 174 C 3.781880e-01 7.067068e+00 -5.836936e+00 2.001285e-01 3.739731e+00 -3.088773e+00 Atom coordinates: 175 C -1.083652e+00 6.978884e+00 -8.094563e+00 -5.734438e-01 3.693066e+00 -4.283458e+00 Atom coordinates: 176 C -2.824465e+00 6.512953e+00 1.061431e+01 -1.494642e+00 3.446506e+00 5.616851e+00 Atom coordinates: 177 C -4.100974e+00 5.793318e+00 8.354641e+00 -2.170142e+00 3.065692e+00 4.421086e+00 Atom coordinates: 178 C -5.967358e+00 3.881982e+00 8.483888e+00 -3.157790e+00 2.054256e+00 4.489480e+00 Atom coordinates: 179 C -6.642619e+00 2.574954e+00 6.228447e+00 -3.515123e+00 1.362607e+00 3.295952e+00 Atom coordinates: 180 C -7.138225e+00 -5.753610e-02 6.364115e+00 -3.777386e+00 -3.044679e-02 3.367745e+00 Atom coordinates: 181 C -6.975032e+00 -1.521146e+00 4.119828e+00 -3.691028e+00 -8.049559e-01 2.180119e+00 Atom coordinates: 182 C -5.929049e+00 -3.993784e+00 4.262876e+00 -3.137518e+00 -2.113419e+00 2.255817e+00 Atom coordinates: 183 C -4.973984e+00 -5.122244e+00 2.020174e+00 -2.632119e+00 -2.710575e+00 1.069030e+00 Atom coordinates: 184 C -2.739593e+00 -6.598940e+00 2.168982e+00 -1.449730e+00 -3.492009e+00 1.147776e+00 Atom coordinates: 185 C -1.314668e+00 -7.017473e+00 -7.543109e-02 -6.956924e-01 -3.713487e+00 -3.991641e-02 Atom coordinates: 186 C 1.358702e+00 -7.008936e+00 7.546062e-02 7.189939e-01 -3.708969e+00 3.993204e-02 Atom coordinates: 187 C 2.780983e+00 -6.581421e+00 -2.168959e+00 1.471633e+00 -3.482738e+00 -1.147764e+00 Atom coordinates: 188 C 5.006280e+00 -5.090952e+00 -2.020119e+00 2.649209e+00 -2.694016e+00 -1.069001e+00 Atom coordinates: 189 C 5.954329e+00 -3.956536e+00 -4.262803e+00 3.150895e+00 -2.093708e+00 -2.255778e+00 Atom coordinates: 190 C 6.984459e+00 -1.477559e+00 -4.119750e+00 3.696016e+00 -7.818906e-01 -2.180078e+00 Atom coordinates: 191 C 7.138171e+00 -1.278472e-02 -6.364231e+00 3.777357e+00 -6.765382e-03 -3.367806e+00 Atom coordinates: 192 C 6.625596e+00 2.616138e+00 -6.228508e+00 3.506115e+00 1.384401e+00 -3.295984e+00 Atom coordinates: 193 C 5.942178e+00 3.918936e+00 -8.483990e+00 3.144465e+00 2.073812e+00 -4.489534e+00 Atom coordinates: 194 C 4.064401e+00 5.818823e+00 -8.354646e+00 2.150788e+00 3.079189e+00 -4.421088e+00 Atom coordinates: 195 C 2.783424e+00 6.530453e+00 -1.061425e+01 1.472924e+00 3.455767e+00 -5.616819e+00 Atom coordinates: 196 C 1.562623e-01 7.074405e+00 -1.048897e+01 8.269043e-02 3.743614e+00 -5.550522e+00 Atom coordinates: 197 C -5.844878e-02 7.060933e+00 -1.512606e+01 -3.092976e-02 3.736485e+00 -8.004366e+00 Atom coordinates: 198 C -2.899742e-01 7.066598e+00 -1.977321e+01 -1.534477e-01 3.739482e+00 -1.046353e+01 Atom coordinates: 199 C -5.003203e-01 7.028496e+00 -2.442944e+01 -2.647581e-01 3.719320e+00 -1.292750e+01 Atom coordinates: 200 C -7.140507e-01 6.984839e+00 -2.905250e+01 -3.778594e-01 3.696218e+00 -1.537392e+01 Atom coordinates: 201 C -9.588251e-01 6.927904e+00 -3.372265e+01 -5.073884e-01 3.666089e+00 -1.784526e+01 Atom coordinates: 202 C -3.023560e+00 6.413275e+00 5.962389e+00 -1.599999e+00 3.393759e+00 3.155160e+00 Atom coordinates: 203 C -4.277042e+00 5.661813e+00 3.711295e+00 -2.263313e+00 2.996103e+00 1.963933e+00 Atom coordinates: 204 C -6.085743e+00 3.677484e+00 3.840549e+00 -3.220437e+00 1.946041e+00 2.032331e+00 Atom coordinates: 205 C -6.704160e+00 2.346446e+00 1.589466e+00 -3.547689e+00 1.241686e+00 8.411091e-01 Atom coordinates: 206 C -7.110655e+00 -2.998647e-01 1.725824e+00 -3.762796e+00 -1.586816e-01 9.132669e-01 Atom coordinates: 207 C -6.889878e+00 -1.760492e+00 -5.242468e-01 -3.645966e+00 -9.316121e-01 -2.774194e-01 Atom coordinates: 208 C -5.764545e+00 -4.186129e+00 -3.805864e-01 -3.050466e+00 -2.215204e+00 -2.013976e-01 Atom coordinates: 209 C -4.776721e+00 -5.290247e+00 -2.626471e+00 -2.527732e+00 -2.799478e+00 -1.389869e+00 Atom coordinates: 210 C -2.491096e+00 -6.689484e+00 -2.477681e+00 -1.318231e+00 -3.539923e+00 -1.311132e+00 Atom coordinates: 211 C -1.058511e+00 -7.064780e+00 -4.717545e+00 -5.601396e-01 -3.738520e+00 -2.496417e+00 Atom coordinates: 212 C 1.623875e+00 -6.964467e+00 -4.567029e+00 8.593176e-01 -3.685437e+00 -2.416767e+00 Atom coordinates: 213 C 3.024458e+00 -6.479658e+00 -6.806564e+00 1.600474e+00 -3.428887e+00 -3.601878e+00 Atom coordinates: 214 C 5.196311e+00 -4.916694e+00 -6.657781e+00 2.749769e+00 -2.601802e+00 -3.523146e+00 Atom coordinates: 215 C 6.102270e+00 -3.741862e+00 -8.906886e+00 3.229182e+00 -1.980108e+00 -4.713321e+00 Atom coordinates: 216 C 7.042694e+00 -1.241331e+00 -8.763539e+00 3.726833e+00 -6.568838e-01 -4.637465e+00 Atom coordinates: 217 C 7.162820e+00 2.287145e-01 -1.101412e+01 3.790401e+00 1.210305e-01 -5.828421e+00 Atom coordinates: 218 C 6.557480e+00 2.845446e+00 -1.087928e+01 3.470069e+00 1.505745e+00 -5.757066e+00 Atom coordinates: 219 C 5.838495e+00 4.119244e+00 -1.312329e+01 3.089598e+00 2.179810e+00 -6.944546e+00 Atom coordinates: 220 C 3.885162e+00 5.963817e+00 -1.299552e+01 2.055939e+00 3.155916e+00 -6.876932e+00 Atom coordinates: 221 C 2.570800e+00 6.609181e+00 -1.525204e+01 1.360409e+00 3.497428e+00 -8.071030e+00 Atom coordinates: 222 C 3.700011e+00 6.086217e+00 -1.765164e+01 1.957961e+00 3.220687e+00 -9.340847e+00 Atom coordinates: 223 C 2.380530e+00 6.702209e+00 -1.989691e+01 1.259722e+00 3.546656e+00 -1.052899e+01 Atom coordinates: 224 C 3.513790e+00 6.189610e+00 -2.228297e+01 1.859418e+00 3.275400e+00 -1.179164e+01 Atom coordinates: 225 C 2.158867e+00 6.762023e+00 -2.455437e+01 1.142423e+00 3.578309e+00 -1.299361e+01 Atom coordinates: 226 C 3.320871e+00 6.325703e+00 -2.693166e+01 1.757329e+00 3.347418e+00 -1.425162e+01 Atom coordinates: 227 C 1.944456e+00 6.797041e+00 -2.917638e+01 1.028962e+00 3.596839e+00 -1.543947e+01 Atom coordinates: 228 C 3.115346e+00 6.358136e+00 -3.159155e+01 1.648570e+00 3.364580e+00 -1.671753e+01 Atom coordinates: 229 C 1.746139e+00 6.832553e+00 -3.383073e+01 9.240170e-01 3.615631e+00 -1.790245e+01 Atom coordinates: 230 C 2.939474e+00 6.474535e+00 -3.620194e+01 1.555503e+00 3.426176e+00 -1.915724e+01 Atom coordinates: 231 C -3.217071e+00 6.305820e+00 1.321869e+00 -1.702400e+00 3.336896e+00 6.995032e-01 Atom coordinates: 232 C -4.446109e+00 5.505297e+00 -9.354520e-01 -2.352779e+00 2.913277e+00 -4.950199e-01 Atom coordinates: 233 C -6.179160e+00 3.467257e+00 -8.052744e-01 -3.269870e+00 1.834793e+00 -4.261328e-01 Atom coordinates: 234 C -6.762847e+00 2.118472e+00 -3.057767e+00 -3.578745e+00 1.121047e+00 -1.618101e+00 Atom coordinates: 235 C -7.078389e+00 -5.450582e-01 -2.921072e+00 -3.745722e+00 -2.884324e-01 -1.545765e+00 Atom coordinates: 236 C -6.812686e+00 -1.993478e+00 -5.165316e+00 -3.605118e+00 -1.054903e+00 -2.733367e+00 Atom coordinates: 237 C -5.601083e+00 -4.388255e+00 -5.021847e+00 -2.963965e+00 -2.322164e+00 -2.657447e+00 Atom coordinates: 238 C -4.567865e+00 -5.448388e+00 -7.264432e+00 -2.417210e+00 -2.883163e+00 -3.844172e+00 Atom coordinates: 239 C -2.241626e+00 -6.766152e+00 -7.115458e+00 -1.186217e+00 -3.580494e+00 -3.765338e+00 Atom coordinates: 240 C -7.902253e-01 -7.089991e+00 -9.363503e+00 -4.181692e-01 -3.751861e+00 -4.954952e+00 Atom coordinates: 241 C 1.875630e+00 -6.897860e+00 -9.212462e+00 9.925404e-01 -3.650190e+00 -4.875025e+00 Atom coordinates: 242 C 3.265309e+00 -6.382109e+00 -1.145511e+01 1.727927e+00 -3.377267e+00 -6.061785e+00 Atom coordinates: 243 C 5.391453e+00 -4.737959e+00 -1.130675e+01 2.853034e+00 -2.507220e+00 -5.983276e+00 Atom coordinates: 244 C 6.251536e+00 -3.539175e+00 -1.354261e+01 3.308170e+00 -1.872851e+00 -7.166438e+00 Atom coordinates: 245 C 7.111921e+00 -9.984000e-01 -1.340018e+01 3.763466e+00 -5.283305e-01 -7.091072e+00 Atom coordinates: 246 C 7.159271e+00 4.780391e-01 -1.565263e+01 3.788523e+00 2.529674e-01 -8.283015e+00 Atom coordinates: 247 C 6.470752e+00 3.053548e+00 -1.551760e+01 3.424175e+00 1.615868e+00 -8.211562e+00 Atom coordinates: 248 C 5.714567e+00 4.315479e+00 -1.777947e+01 3.024018e+00 2.283653e+00 -9.408490e+00 Atom coordinates: 249 C 6.398868e+00 3.287853e+00 -2.015844e+01 3.386135e+00 1.739857e+00 -1.066739e+01 Atom coordinates: 250 C 5.573677e+00 4.500883e+00 -2.241146e+01 2.949463e+00 2.381765e+00 -1.185963e+01 Atom coordinates: 251 C 6.304603e+00 3.495306e+00 -2.481985e+01 3.336252e+00 1.849636e+00 -1.313410e+01 Atom coordinates: 252 C 5.471820e+00 4.688260e+00 -2.705842e+01 2.895562e+00 2.480920e+00 -1.431870e+01 Atom coordinates: 253 C 6.190478e+00 3.676237e+00 -2.944620e+01 3.275860e+00 1.945381e+00 -1.558226e+01 Atom coordinates: 254 C 5.296050e+00 4.826674e+00 -3.173531e+01 2.802549e+00 2.554166e+00 -1.679360e+01 Atom coordinates: 255 C 6.120766e+00 3.926351e+00 -3.412643e+01 3.238970e+00 2.077735e+00 -1.805893e+01 Atom coordinates: 256 C 5.184418e+00 5.097257e+00 -3.631927e+01 2.743476e+00 2.697352e+00 -1.921933e+01 Atom coordinates: 257 C -3.415026e+00 6.194928e+00 -3.325994e+00 -1.807154e+00 3.278215e+00 -1.760040e+00 Atom coordinates: 258 C -4.611769e+00 5.355268e+00 -5.576742e+00 -2.440443e+00 2.833886e+00 -2.951085e+00 Atom coordinates: 259 C -6.279913e+00 3.253778e+00 -5.446382e+00 -3.323187e+00 1.721825e+00 -2.882101e+00 Atom coordinates: 260 C -6.805097e+00 1.880037e+00 -7.697477e+00 -3.601102e+00 9.948726e-01 -4.073329e+00 Atom coordinates: 261 C -7.029690e+00 -7.828976e-01 -7.559987e+00 -3.719951e+00 -4.142916e-01 -4.000573e+00 Atom coordinates: 262 C -6.715145e+00 -2.228192e+00 -9.813303e+00 -3.553501e+00 -1.179109e+00 -5.192976e+00 Atom coordinates: 263 C -5.424845e+00 -4.572164e+00 -9.669192e+00 -2.870704e+00 -2.419485e+00 -5.116716e+00 Atom coordinates: 264 C -4.369785e+00 -5.607362e+00 -1.191116e+01 -2.312391e+00 -2.967288e+00 -6.303112e+00 Atom coordinates: 265 C -1.985452e+00 -6.850535e+00 -1.176278e+01 -1.050656e+00 -3.625147e+00 -6.224593e+00 Atom coordinates: 266 C -5.295388e-01 -7.114758e+00 -1.399760e+01 -2.802198e-01 -3.764968e+00 -7.407209e+00 Atom coordinates: 267 C 2.133560e+00 -6.833183e+00 -1.384681e+01 1.129031e+00 -3.615965e+00 -7.327417e+00 Atom coordinates: 268 C 3.502412e+00 -6.249418e+00 -1.609644e+01 1.853396e+00 -3.307050e+00 -8.517867e+00 Atom coordinates: 269 C 5.554580e+00 -4.548782e+00 -1.594721e+01 2.939357e+00 -2.407112e+00 -8.438898e+00 Atom coordinates: 270 C 6.395247e+00 -3.328206e+00 -1.819781e+01 3.384219e+00 -1.761211e+00 -9.629865e+00 Atom coordinates: 271 C 7.168211e+00 -7.542309e-01 -1.805573e+01 3.793254e+00 -3.991218e-01 -9.554679e+00 Atom coordinates: 272 C 7.181949e+00 7.118157e-01 -2.029064e+01 3.800524e+00 3.766766e-01 -1.073735e+01 Atom coordinates: 273 C 7.197329e+00 -5.219861e-01 -2.268856e+01 3.808662e+00 -2.762232e-01 -1.200627e+01 Atom coordinates: 274 C 7.176886e+00 9.581045e-01 -2.495137e+01 3.797845e+00 5.070070e-01 -1.320370e+01 Atom coordinates: 275 C 7.263676e+00 -2.657056e-01 -2.732666e+01 3.843772e+00 -1.406053e-01 -1.446065e+01 Atom coordinates: 276 C 7.128913e+00 1.196984e+00 -2.957535e+01 3.772458e+00 6.334165e-01 -1.565060e+01 Atom coordinates: 277 C 7.257963e+00 -1.826352e-02 -3.200332e+01 3.840749e+00 -9.664640e-03 -1.693543e+01 Atom coordinates: 278 C 7.212198e+00 1.419406e+00 -3.423279e+01 3.816531e+00 7.511172e-01 -1.811521e+01 Atom coordinates: 279 C 7.561910e+00 1.115622e-01 -3.655798e+01 4.001590e+00 5.903620e-02 -1.934565e+01 Atom coordinates: 280 C -3.595706e+00 6.068685e+00 -7.967705e+00 -1.902766e+00 3.211410e+00 -4.216328e+00 Atom coordinates: 281 C -4.771834e+00 5.190373e+00 -1.022758e+01 -2.525146e+00 2.746627e+00 -5.412202e+00 Atom coordinates: 282 C -6.364257e+00 3.035516e+00 -1.009630e+01 -3.367820e+00 1.606326e+00 -5.342731e+00 Atom coordinates: 283 C -6.855856e+00 1.653699e+00 -1.234238e+01 -3.627963e+00 8.750999e-01 -6.531307e+00 Atom coordinates: 284 C -6.990197e+00 -1.032484e+00 -1.220533e+01 -3.699053e+00 -5.463672e-01 -6.458785e+00 Atom coordinates: 285 C -6.613827e+00 -2.457401e+00 -1.444695e+01 -3.499887e+00 -1.300400e+00 -7.644998e+00 Atom coordinates: 286 C -5.246138e+00 -4.755199e+00 -1.430269e+01 -2.776137e+00 -2.516343e+00 -7.568657e+00 Atom coordinates: 287 C -4.139886e+00 -5.747861e+00 -1.655639e+01 -2.190733e+00 -3.041637e+00 -8.761265e+00 Atom coordinates: 288 C -1.733512e+00 -6.897807e+00 -1.640695e+01 -9.173349e-01 -3.650162e+00 -8.682183e+00 Atom coordinates: 289 C -2.701012e-01 -7.138767e+00 -1.865198e+01 -1.429314e-01 -3.777673e+00 -9.870202e+00 Atom coordinates: 290 C 2.394967e+00 -6.762072e+00 -1.850154e+01 1.267362e+00 -3.578335e+00 -9.790594e+00 Atom coordinates: 291 C 3.734728e+00 -6.142910e+00 -2.072947e+01 1.976333e+00 -3.250688e+00 -1.096956e+01 Atom coordinates: 292 C 5.746399e+00 -4.361709e+00 -2.058138e+01 3.040863e+00 -2.308117e+00 -1.089120e+01 Atom coordinates: 293 C 6.516784e+00 -3.092927e+00 -2.283101e+01 3.448534e+00 -1.636706e+00 -1.208165e+01 Atom coordinates: 294 C 5.919517e+00 -4.164619e+00 -2.524290e+01 3.132473e+00 -2.203821e+00 -1.335797e+01 Atom coordinates: 295 C 6.657723e+00 -2.895423e+00 -2.746538e+01 3.523115e+00 -1.532192e+00 -1.453405e+01 Atom coordinates: 296 C 6.033451e+00 -3.948187e+00 -2.986967e+01 3.192765e+00 -2.089291e+00 -1.580635e+01 Atom coordinates: 297 C 6.744629e+00 -2.660420e+00 -3.214443e+01 3.569104e+00 -1.407834e+00 -1.701010e+01 Atom coordinates: 298 C 6.270010e+00 -3.768175e+00 -3.451688e+01 3.317947e+00 -1.994032e+00 -1.826555e+01 Atom coordinates: 299 C 7.117006e+00 -2.433569e+00 -3.669586e+01 3.766157e+00 -1.287789e+00 -1.941861e+01 Atom coordinates: 300 C -1.296434e+00 6.946897e+00 -1.273787e+01 -6.860433e-01 3.676139e+00 -6.740591e+00 Atom coordinates: 301 C -3.792173e+00 5.946250e+00 -1.261185e+01 -2.006731e+00 3.146620e+00 -6.673902e+00 Atom coordinates: 302 C -4.923139e+00 5.014727e+00 -1.486303e+01 -2.605213e+00 2.653679e+00 -7.865179e+00 Atom coordinates: 303 C -6.438645e+00 2.815525e+00 -1.473090e+01 -3.407184e+00 1.489911e+00 -7.795259e+00 Atom coordinates: 304 C -6.879820e+00 1.406251e+00 -1.699194e+01 -3.640644e+00 7.441561e-01 -8.991749e+00 Atom coordinates: 305 C -6.920614e+00 -1.264315e+00 -1.685351e+01 -3.662231e+00 -6.690468e-01 -8.918492e+00 Atom coordinates: 306 C -6.523820e+00 -2.683528e+00 -1.909910e+01 -3.452257e+00 -1.420062e+00 -1.010681e+01 Atom coordinates: 307 C -5.064558e+00 -4.948346e+00 -1.895550e+01 -2.680049e+00 -2.618552e+00 -1.003082e+01 Atom coordinates: 308 C -3.930476e+00 -5.890489e+00 -2.118684e+01 -2.079918e+00 -3.117112e+00 -1.121159e+01 Atom coordinates: 309 C -1.474317e+00 -6.964654e+00 -2.103767e+01 -7.801748e-01 -3.685536e+00 -1.113265e+01 Atom coordinates: 310 C 7.808506e-03 -7.122527e+00 -2.329032e+01 4.132084e-03 -3.769079e+00 -1.232471e+01 Atom coordinates: 311 C 2.626137e+00 -6.661981e+00 -2.313851e+01 1.389692e+00 -3.525369e+00 -1.224437e+01 Atom coordinates: 312 C 3.967488e+00 -6.018296e+00 -2.539096e+01 2.099504e+00 -3.184745e+00 -1.343632e+01 Atom coordinates: 313 C 2.891672e+00 -6.580728e+00 -2.776777e+01 1.530207e+00 -3.482371e+00 -1.469407e+01 Atom coordinates: 314 C 4.172945e+00 -5.826974e+00 -3.001928e+01 2.208227e+00 -3.083502e+00 -1.588552e+01 Atom coordinates: 315 C 3.134218e+00 -6.437173e+00 -3.244628e+01 1.658557e+00 -3.406405e+00 -1.716983e+01 Atom coordinates: 316 C 4.425155e+00 -5.757828e+00 -3.466562e+01 2.341691e+00 -3.046911e+00 -1.834425e+01 Atom coordinates: 317 C 3.388052e+00 -6.600131e+00 -3.701146e+01 1.792880e+00 -3.492639e+00 -1.958562e+01 Atom coordinates: 318 C -1.515898e+00 6.884885e+00 -1.739256e+01 -8.021784e-01 3.643324e+00 -9.203747e+00 Atom coordinates: 319 C -3.963901e+00 5.804143e+00 -1.726501e+01 -2.097606e+00 3.071420e+00 -9.136251e+00 Atom coordinates: 320 C -5.078488e+00 4.858407e+00 -1.951236e+01 -2.687420e+00 2.570958e+00 -1.032550e+01 Atom coordinates: 321 C -6.531959e+00 2.588056e+00 -1.938121e+01 -3.456564e+00 1.369540e+00 -1.025610e+01 Atom coordinates: 322 C -6.907829e+00 1.170111e+00 -2.162140e+01 -3.655465e+00 6.191959e-01 -1.144155e+01 Atom coordinates: 323 C -6.860089e+00 -1.504478e+00 -2.148279e+01 -3.630202e+00 -7.961356e-01 -1.136820e+01 Atom coordinates: 324 C -6.385400e+00 -2.911320e+00 -2.374339e+01 -3.379008e+00 -1.540604e+00 -1.256446e+01 Atom coordinates: 325 C -4.867245e+00 -5.095969e+00 -2.359806e+01 -2.575635e+00 -2.696671e+00 -1.248756e+01 Atom coordinates: 326 C -3.717859e+00 -6.032001e+00 -2.584797e+01 -1.967406e+00 -3.191998e+00 -1.367816e+01 Atom coordinates: 327 C -1.209690e+00 -7.022396e+00 -2.569889e+01 -6.401406e-01 -3.716092e+00 -1.359927e+01 Atom coordinates: 328 C 2.591386e-01 -7.133850e+00 -2.791947e+01 1.371302e-01 -3.775071e+00 -1.477435e+01 Atom coordinates: 329 C -9.542303e-01 -7.001231e+00 -3.033265e+01 -5.049569e-01 -3.704892e+00 -1.605135e+01 Atom coordinates: 330 C 5.174308e-01 -7.087183e+00 -3.260081e+01 2.738126e-01 -3.750376e+00 -1.725161e+01 Atom coordinates: 331 C -6.783664e-01 -7.094502e+00 -3.497647e+01 -3.589760e-01 -3.754249e+00 -1.850875e+01 Atom coordinates: 332 C 9.008722e-01 -7.269740e+00 -3.716065e+01 4.767210e-01 -3.846981e+00 -1.966457e+01 Atom coordinates: 333 C -1.729199e+00 6.814687e+00 -2.202254e+01 -9.150526e-01 3.606177e+00 -1.165382e+01 Atom coordinates: 334 C -4.135119e+00 5.659592e+00 -2.189505e+01 -2.188211e+00 2.994927e+00 -1.158636e+01 Atom coordinates: 335 C -5.218040e+00 4.656158e+00 -2.416349e+01 -2.761268e+00 2.463933e+00 -1.278677e+01 Atom coordinates: 336 C -6.577586e+00 2.364178e+00 -2.403022e+01 -3.480708e+00 1.251069e+00 -1.271625e+01 Atom coordinates: 337 C -6.946690e+00 9.409099e-01 -2.628035e+01 -3.676030e+00 4.979081e-01 -1.390696e+01 Atom coordinates: 338 C -6.801679e+00 -1.755413e+00 -2.614246e+01 -3.599293e+00 -9.289247e-01 -1.383400e+01 Atom coordinates: 339 C -6.277061e+00 -3.125532e+00 -2.836963e+01 -3.321677e+00 -1.653960e+00 -1.501256e+01 Atom coordinates: 340 C -4.672272e+00 -5.275808e+00 -2.822395e+01 -2.472460e+00 -2.791837e+00 -1.493547e+01 Atom coordinates: 341 C -3.443132e+00 -6.113119e+00 -3.048268e+01 -1.822027e+00 -3.234923e+00 -1.613074e+01 Atom coordinates: 342 C -4.433268e+00 -5.422270e+00 -3.290289e+01 -2.345984e+00 -2.869342e+00 -1.741146e+01 Atom coordinates: 343 C -3.257587e+00 -6.280644e+00 -3.512577e+01 -1.723841e+00 -3.323573e+00 -1.858775e+01 Atom coordinates: 344 C -4.466274e+00 -5.695920e+00 -3.747526e+01 -2.363450e+00 -3.014151e+00 -1.983105e+01 Atom coordinates: 345 C -1.936105e+00 6.769208e+00 -2.667634e+01 -1.024542e+00 3.582111e+00 -1.411651e+01 Atom coordinates: 346 C -4.332832e+00 5.519831e+00 -2.655163e+01 -2.292836e+00 2.920969e+00 -1.405052e+01 Atom coordinates: 347 C -5.354626e+00 4.476115e+00 -2.878805e+01 -2.833546e+00 2.368658e+00 -1.523398e+01 Atom coordinates: 348 C -6.643852e+00 2.132304e+00 -2.865461e+01 -3.515775e+00 1.128367e+00 -1.516336e+01 Atom coordinates: 349 C -6.899441e+00 6.747817e-01 -3.092372e+01 -3.651027e+00 3.570791e-01 -1.636413e+01 Atom coordinates: 350 C -6.668730e+00 -1.958910e+00 -3.078341e+01 -3.528940e+00 -1.036610e+00 -1.628988e+01 Atom coordinates: 351 C -6.130279e+00 -3.321658e+00 -3.305108e+01 -3.244004e+00 -1.757746e+00 -1.748988e+01 Atom coordinates: 352 C -6.626453e+00 -2.225231e+00 -3.542490e+01 -3.506568e+00 -1.177542e+00 -1.874605e+01 Atom coordinates: 353 C -6.124075e+00 -3.730952e+00 -3.761829e+01 -3.240721e+00 -1.974335e+00 -1.990674e+01 Atom coordinates: 354 C -2.147402e+00 6.630471e+00 -3.132751e+01 -1.136356e+00 3.508694e+00 -1.657781e+01 Atom coordinates: 355 C -4.453382e+00 5.328997e+00 -3.120203e+01 -2.356628e+00 2.819984e+00 -1.651140e+01 Atom coordinates: 356 C -5.456709e+00 4.284618e+00 -3.347034e+01 -2.887566e+00 2.267322e+00 -1.771174e+01 Atom coordinates: 357 C -6.677627e+00 1.870762e+00 -3.333411e+01 -3.533648e+00 9.899644e-01 -1.763965e+01 Atom coordinates: 358 C -6.957499e+00 4.501430e-01 -3.556405e+01 -3.681750e+00 2.382054e-01 -1.881968e+01 Atom coordinates: 359 C -6.923673e+00 1.805595e+00 -3.791436e+01 -3.663850e+00 9.554796e-01 -2.006341e+01 Atom coordinates: 360 C -2.339573e+00 6.571665e+00 -3.597033e+01 -1.238049e+00 3.477575e+00 -1.903468e+01 Atom coordinates: 361 C -1.063847e+00 7.104977e+00 -3.832049e+01 -5.629637e-01 3.759792e+00 -2.027833e+01 Atom coordinates: 362 C -4.632978e+00 5.180599e+00 -3.584468e+01 -2.451666e+00 2.741455e+00 -1.896819e+01 Atom coordinates: 363 C -5.808303e+00 4.116096e+00 -3.804828e+01 -3.073622e+00 2.178144e+00 -2.013428e+01 Atom coordinates: 364 C -1.538600e+00 7.073410e+00 3.843430e+01 -8.141921e-01 3.743087e+00 2.033856e+01 Atom coordinates: 365 C 1.494778e+00 7.084042e+00 -3.843421e+01 7.910023e-01 3.748713e+00 -2.033851e+01 Atom coordinates: 366 H 2.146137e+00 7.445163e+00 3.998453e+01 1.135687e+00 3.939811e+00 2.115890e+01 Atom coordinates: 367 H 7.691345e+00 9.599494e-01 3.957311e+01 4.070084e+00 5.079833e-01 2.094119e+01 Atom coordinates: 368 H 5.641377e+00 5.154540e+00 3.981584e+01 2.985288e+00 2.727665e+00 2.106963e+01 Atom coordinates: 369 H 3.987715e+00 -6.725743e+00 3.913798e+01 2.110208e+00 -3.559110e+00 2.071093e+01 Atom coordinates: 370 H 6.982955e+00 -3.151134e+00 3.939609e+01 3.695221e+00 -1.667508e+00 2.084751e+01 Atom coordinates: 371 H -4.520722e+00 -6.594654e+00 3.867712e+01 -2.392263e+00 -3.489741e+00 2.046705e+01 Atom coordinates: 372 H -1.543855e-02 -7.782947e+00 3.894601e+01 -8.169728e-03 -4.118558e+00 2.060934e+01 Atom coordinates: 373 H -8.028631e+00 1.130393e+00 3.823191e+01 -4.248568e+00 5.981781e-01 2.023146e+01 Atom coordinates: 374 H -7.214539e+00 -3.459634e+00 3.847751e+01 -3.817770e+00 -1.830759e+00 2.036142e+01 Atom coordinates: 375 H -6.049733e+00 4.634972e+00 3.813326e+01 -3.201381e+00 2.452722e+00 2.017925e+01 Atom coordinates: 376 H 6.021110e+00 4.674575e+00 -3.813346e+01 3.186234e+00 2.473679e+00 -2.017936e+01 Atom coordinates: 377 H 8.018805e+00 1.181334e+00 -3.823224e+01 4.243369e+00 6.251350e-01 -2.023163e+01 Atom coordinates: 378 H 7.233552e+00 -3.413545e+00 -3.847844e+01 3.827831e+00 -1.806370e+00 -2.036191e+01 Atom coordinates: 379 H 4.561714e+00 -6.566962e+00 -3.867670e+01 2.413955e+00 -3.475086e+00 -2.046683e+01 Atom coordinates: 380 H 6.436428e-02 -7.786126e+00 -3.894495e+01 3.406011e-02 -4.120240e+00 -2.060878e+01 Atom coordinates: 381 H -3.947213e+00 -6.753273e+00 -3.913763e+01 -2.088775e+00 -3.573678e+00 -2.071074e+01 Atom coordinates: 382 H -6.960821e+00 -3.193157e+00 -3.939618e+01 -3.683508e+00 -1.689746e+00 -2.084756e+01 Atom coordinates: 383 H -7.693882e+00 9.099686e-01 -3.957363e+01 -4.071427e+00 4.815347e-01 -2.094147e+01 Atom coordinates: 384 H -2.193120e+00 7.429542e+00 -3.998438e+01 -1.160549e+00 3.931544e+00 -2.115882e+01 Atom coordinates: 385 H -5.670697e+00 5.117943e+00 -3.981641e+01 -3.000804e+00 2.708299e+00 -2.106994e+01 Atom coordinates: 386 H -2.537648e+00 7.379647e+00 4.018169e+01 -1.342866e+00 3.905141e+00 2.126323e+01 Atom coordinates: 387 H 2.492534e+00 7.397784e+00 -4.018130e+01 1.318992e+00 3.914739e+00 -2.126303e+01 Atom coordinates: 388 C 5.348347e+00 1.241728e+01 -1.360044e+01 2.830223e+00 6.570939e+00 -7.197042e+00 Atom coordinates: 389 C 4.580685e+00 1.272639e+01 -1.113715e+01 2.423994e+00 6.734515e+00 -5.893523e+00 Atom coordinates: 390 C 6.412132e+00 1.190106e+01 -9.347042e+00 3.393154e+00 6.297769e+00 -4.946241e+00 Atom coordinates: 391 C 8.379344e+00 1.061818e+01 -1.045851e+01 4.434158e+00 5.618897e+00 -5.534408e+00 Atom coordinates: 392 S 8.198760e+00 1.076111e+01 -1.375761e+01 4.338597e+00 5.694535e+00 -7.280212e+00 Atom coordinates: 393 H 2.707243e+00 1.329311e+01 -1.058534e+01 1.432611e+00 7.034409e+00 -5.601520e+00 Atom coordinates: 394 H 6.135711e+00 1.205865e+01 -7.341986e+00 3.246879e+00 6.381163e+00 -3.885212e+00 Atom coordinates: 395 C -5.338774e+00 1.241504e+01 -2.339304e+01 -2.825157e+00 6.569755e+00 -1.237907e+01 Atom coordinates: 396 C -6.116263e+00 1.205768e+01 -2.096124e+01 -3.236587e+00 6.380647e+00 -1.109221e+01 Atom coordinates: 397 C -4.261006e+00 1.282376e+01 -1.915380e+01 -2.254827e+00 6.786041e+00 -1.013575e+01 Atom coordinates: 398 C -1.978763e+00 1.337633e+01 -2.026296e+01 -1.047116e+00 7.078451e+00 -1.072269e+01 Atom coordinates: 399 S -2.225439e+00 1.333938e+01 -2.356717e+01 -1.177651e+00 7.058896e+00 -1.247121e+01 Atom coordinates: 400 H -6.390040e+00 1.193345e+01 -2.505602e+01 -3.381463e+00 6.314911e+00 -1.325907e+01 Atom coordinates: 401 H -7.814713e+00 1.108447e+01 -2.042134e+01 -4.135368e+00 5.865647e+00 -1.080651e+01 Atom coordinates: 402 H -4.571112e+00 1.272948e+01 -1.715076e+01 -2.418928e+00 6.736148e+00 -9.075792e+00 Atom coordinates: 403 C 1.270756e+01 4.626377e+00 -3.797735e+00 6.724553e+00 2.448173e+00 -2.009675e+00 Atom coordinates: 404 C 1.240605e+01 5.397356e+00 -1.334284e+00 6.565000e+00 2.856158e+00 -7.060726e-01 Atom coordinates: 405 C 1.306126e+01 3.497836e+00 4.555419e-01 6.911719e+00 1.850975e+00 2.410624e-01 Atom coordinates: 406 C 1.347680e+01 1.186071e+00 -6.558527e-01 7.131613e+00 6.276415e-01 -3.470623e-01 Atom coordinates: 407 S 1.345707e+01 1.415573e+00 -3.954930e+00 7.121175e+00 7.490891e-01 -2.092859e+00 Atom coordinates: 408 H 1.153401e+01 7.148936e+00 -7.825026e-01 6.103533e+00 3.783054e+00 -4.140825e-01 Atom coordinates: 409 H 1.298636e+01 3.807117e+00 2.460663e+00 6.872084e+00 2.014639e+00 1.302127e+00 Atom coordinates: 410 C 3.879118e-01 1.351730e+01 -1.894966e+01 2.052741e-01 7.153048e+00 -1.002773e+01 Atom coordinates: 411 C 2.719106e+00 1.324144e+01 -2.006091e+01 1.438889e+00 7.007068e+00 -1.061578e+01 Atom coordinates: 412 C 4.654335e+00 1.270060e+01 -1.827072e+01 2.462968e+00 6.720868e+00 -9.668449e+00 Atom coordinates: 413 C 3.866970e+00 1.295473e+01 -1.580760e+01 2.046312e+00 6.855347e+00 -8.365023e+00 Atom coordinates: 414 S 6.176460e-01 1.351045e+01 -1.565062e+01 3.268442e-01 7.149420e+00 -8.281953e+00 Atom coordinates: 415 H 3.031810e+00 1.318586e+01 -2.206594e+01 1.604365e+00 6.977655e+00 -1.167679e+01 Atom coordinates: 416 H 6.454946e+00 1.193486e+01 -1.882311e+01 3.415810e+00 6.315654e+00 -9.960762e+00 Atom coordinates: 417 C 1.010577e+01 8.992126e+00 -9.146693e+00 5.347742e+00 4.758428e+00 -4.840221e+00 Atom coordinates: 418 C 1.150455e+01 7.105345e+00 -1.025803e+01 6.087945e+00 3.759987e+00 -5.428314e+00 Atom coordinates: 419 C 1.243800e+01 5.325857e+00 -8.468158e+00 6.581908e+00 2.818322e+00 -4.481156e+00 Atom coordinates: 420 C 1.208277e+01 6.073670e+00 -6.004760e+00 6.393926e+00 3.214048e+00 -3.177582e+00 Atom coordinates: 421 S 1.025848e+01 8.819998e+00 -5.847591e+00 5.428555e+00 4.667342e+00 -3.094412e+00 Atom coordinates: 422 H 1.167858e+01 6.839072e+00 -1.226322e+01 6.180037e+00 3.619081e+00 -6.489417e+00 Atom coordinates: 423 H 1.311572e+01 3.490611e+00 -9.019916e+00 6.940540e+00 1.847152e+00 -4.773134e+00 Atom coordinates: 424 C 1.347725e+01 -1.186145e+00 6.557558e-01 7.131851e+00 -6.276807e-01 3.470110e-01 Atom coordinates: 425 C 1.306298e+01 -3.498320e+00 -4.557872e-01 6.912629e+00 -1.851231e+00 -2.411922e-01 Atom coordinates: 426 C 1.240777e+01 -5.398132e+00 1.333949e+00 6.565909e+00 -2.856569e+00 7.058953e-01 Atom coordinates: 427 C 1.270825e+01 -4.626888e+00 3.797422e+00 6.724917e+00 -2.448444e+00 2.009509e+00 Atom coordinates: 428 S 1.345662e+01 -1.415520e+00 3.954780e+00 7.120938e+00 -7.490609e-01 2.092779e+00 Atom coordinates: 429 H 1.298897e+01 -3.807563e+00 -2.460978e+00 6.873467e+00 -2.014876e+00 -1.302293e+00 Atom coordinates: 430 H 1.153660e+01 -7.149925e+00 7.822266e-01 6.104904e+00 -3.783577e+00 4.139365e-01 Atom coordinates: 431 S -2.224639e+00 -1.333941e+01 2.356748e+01 -1.177228e+00 -7.058914e+00 1.247137e+01 Atom coordinates: 432 C -5.338020e+00 -1.241511e+01 2.339394e+01 -2.824758e+00 -6.569795e+00 1.237954e+01 Atom coordinates: 433 C -6.115670e+00 -1.205728e+01 2.096236e+01 -3.236273e+00 -6.380437e+00 1.109280e+01 Atom coordinates: 434 C -1.978517e+00 -1.337583e+01 2.026321e+01 -1.046986e+00 -7.078182e+00 1.072283e+01 Atom coordinates: 435 C 2.719317e+00 -1.324179e+01 2.006083e+01 1.439001e+00 -7.007253e+00 1.061574e+01 Atom coordinates: 436 C -4.260795e+00 -1.282330e+01 1.915441e+01 -2.254716e+00 -6.785796e+00 1.013608e+01 Atom coordinates: 437 C 3.879077e-01 -1.351735e+01 1.894972e+01 2.052719e-01 -7.153073e+00 1.002776e+01 Atom coordinates: 438 C 4.654482e+00 -1.270086e+01 1.827064e+01 2.463046e+00 -6.721006e+00 9.668404e+00 Atom coordinates: 439 H 3.031865e+00 -1.318631e+01 2.206585e+01 1.604394e+00 -6.977892e+00 1.167674e+01 Atom coordinates: 440 H -7.813879e+00 -1.108337e+01 2.042244e+01 -4.134927e+00 -5.865065e+00 1.080709e+01 Atom coordinates: 441 S 6.174584e-01 -1.351028e+01 1.565067e+01 3.267449e-01 -7.149333e+00 8.281976e+00 Atom coordinates: 442 C 3.866990e+00 -1.295493e+01 1.580748e+01 2.046323e+00 -6.855452e+00 8.364959e+00 Atom coordinates: 443 H 6.455305e+00 -1.193571e+01 1.882292e+01 3.416000e+00 -6.316108e+00 9.960660e+00 Atom coordinates: 444 H -4.571367e+00 -1.272793e+01 1.715130e+01 -2.419063e+00 -6.735330e+00 9.076075e+00 Atom coordinates: 445 S 8.198983e+00 -1.076182e+01 1.375741e+01 4.338715e+00 -5.694908e+00 7.280106e+00 Atom coordinates: 446 C 5.348257e+00 -1.241731e+01 1.360036e+01 2.830176e+00 -6.570957e+00 7.196998e+00 Atom coordinates: 447 C 4.580525e+00 -1.272635e+01 1.113696e+01 2.423909e+00 -6.734494e+00 5.893427e+00 Atom coordinates: 448 C 8.379469e+00 -1.061874e+01 1.045829e+01 4.434224e+00 -5.619195e+00 5.534287e+00 Atom coordinates: 449 C 1.150517e+01 -7.105931e+00 1.025787e+01 6.088274e+00 -3.760297e+00 5.428231e+00 Atom coordinates: 450 C 6.411849e+00 -1.190101e+01 9.346902e+00 3.393005e+00 -6.297743e+00 4.946167e+00 Atom coordinates: 451 C 1.010621e+01 -8.992755e+00 9.146480e+00 5.347978e+00 -4.758761e+00 4.840108e+00 Atom coordinates: 452 C 1.243880e+01 -5.326528e+00 8.468015e+00 6.582330e+00 -2.818677e+00 4.481081e+00 Atom coordinates: 453 H 1.167983e+01 -6.840111e+00 1.226295e+01 6.180702e+00 -3.619631e+00 6.489275e+00 Atom coordinates: 454 H 2.706820e+00 -1.329250e+01 1.058515e+01 1.432388e+00 -7.034086e+00 5.601420e+00 Atom coordinates: 455 S 1.025885e+01 -8.820549e+00 5.847448e+00 5.428752e+00 -4.667634e+00 3.094336e+00 Atom coordinates: 456 C 1.208329e+01 -6.074132e+00 6.004583e+00 6.394201e+00 -3.214292e+00 3.177489e+00 Atom coordinates: 457 H 1.311664e+01 -3.491475e+00 9.019674e+00 6.941029e+00 -1.847609e+00 4.773006e+00 Atom coordinates: 458 H 6.135285e+00 -1.205865e+01 7.341917e+00 3.246653e+00 -6.381165e+00 3.885175e+00 Atom coordinates: 459 H -6.388746e+00 -1.193262e+01 2.505718e+01 -3.380779e+00 -6.314471e+00 1.325969e+01 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Mass: 9.232687e-01 -1.340977e-05 -1.218389e-07 4.885727e-01 -7.096145e-06 -6.447435e-08 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Core: 9.232899e-01 -1.327036e-05 -1.219683e-07 4.885839e-01 -7.022369e-06 -6.454285e-08 | i-th | occ/unocc | e[a.u.] | e[eV] | Energy of MO: 0 occ -1.743641e+00 -4.744727e+01 Energy of MO: 1 occ -1.732377e+00 -4.714075e+01 Energy of MO: 2 occ -1.715398e+00 -4.667874e+01 Energy of MO: 3 occ -1.693643e+00 -4.608674e+01 Energy of MO: 4 occ -1.693476e+00 -4.608221e+01 Energy of MO: 5 occ -1.692356e+00 -4.605173e+01 Energy of MO: 6 occ -1.683083e+00 -4.579938e+01 Energy of MO: 7 occ -1.682368e+00 -4.577994e+01 Energy of MO: 8 occ -1.666915e+00 -4.535942e+01 Energy of MO: 9 occ -1.666378e+00 -4.534482e+01 Energy of MO: 10 occ -1.663715e+00 -4.527235e+01 Energy of MO: 11 occ -1.645370e+00 -4.477317e+01 Energy of MO: 12 occ -1.644266e+00 -4.474313e+01 Energy of MO: 13 occ -1.630122e+00 -4.435823e+01 Energy of MO: 14 occ -1.618556e+00 -4.404352e+01 Energy of MO: 15 occ -1.616604e+00 -4.399037e+01 Energy of MO: 16 occ -1.592226e+00 -4.332702e+01 Energy of MO: 17 occ -1.586847e+00 -4.318065e+01 Energy of MO: 18 occ -1.583505e+00 -4.308971e+01 Energy of MO: 19 occ -1.561051e+00 -4.247869e+01 Energy of MO: 20 occ -1.560954e+00 -4.247606e+01 Energy of MO: 21 occ -1.552004e+00 -4.223252e+01 Energy of MO: 22 occ -1.551645e+00 -4.222274e+01 Energy of MO: 23 occ -1.551261e+00 -4.221231e+01 Energy of MO: 24 occ -1.550301e+00 -4.218618e+01 Energy of MO: 25 occ -1.544825e+00 -4.203717e+01 Energy of MO: 26 occ -1.537992e+00 -4.185123e+01 Energy of MO: 27 occ -1.536902e+00 -4.182157e+01 Energy of MO: 28 occ -1.519602e+00 -4.135081e+01 Energy of MO: 29 occ -1.518984e+00 -4.133400e+01 Energy of MO: 30 occ -1.510105e+00 -4.109239e+01 Energy of MO: 31 occ -1.509619e+00 -4.107916e+01 Energy of MO: 32 occ -1.502397e+00 -4.088262e+01 Energy of MO: 33 occ -1.499243e+00 -4.079681e+01 Energy of MO: 34 occ -1.495172e+00 -4.068604e+01 Energy of MO: 35 occ -1.490283e+00 -4.055299e+01 Energy of MO: 36 occ -1.488948e+00 -4.051665e+01 Energy of MO: 37 occ -1.478381e+00 -4.022913e+01 Energy of MO: 38 occ -1.472193e+00 -4.006074e+01 Energy of MO: 39 occ -1.468634e+00 -3.996389e+01 Energy of MO: 40 occ -1.465726e+00 -3.988475e+01 Energy of MO: 41 occ -1.464754e+00 -3.985829e+01 Energy of MO: 42 occ -1.460615e+00 -3.974567e+01 Energy of MO: 43 occ -1.453089e+00 -3.954088e+01 Energy of MO: 44 occ -1.446049e+00 -3.934931e+01 Energy of MO: 45 occ -1.437156e+00 -3.910731e+01 Energy of MO: 46 occ -1.435156e+00 -3.905289e+01 Energy of MO: 47 occ -1.423975e+00 -3.874864e+01 Energy of MO: 48 occ -1.420634e+00 -3.865774e+01 Energy of MO: 49 occ -1.418337e+00 -3.859523e+01 Energy of MO: 50 occ -1.405217e+00 -3.823819e+01 Energy of MO: 51 occ -1.402116e+00 -3.815382e+01 Energy of MO: 52 occ -1.400113e+00 -3.809933e+01 Energy of MO: 53 occ -1.396822e+00 -3.800977e+01 Energy of MO: 54 occ -1.381616e+00 -3.759597e+01 Energy of MO: 55 occ -1.381133e+00 -3.758285e+01 Energy of MO: 56 occ -1.378628e+00 -3.751468e+01 Energy of MO: 57 occ -1.374626e+00 -3.740579e+01 Energy of MO: 58 occ -1.373915e+00 -3.738644e+01 Energy of MO: 59 occ -1.370596e+00 -3.729612e+01 Energy of MO: 60 occ -1.368388e+00 -3.723604e+01 Energy of MO: 61 occ -1.365098e+00 -3.714650e+01 Energy of MO: 62 occ -1.363552e+00 -3.710443e+01 Energy of MO: 63 occ -1.363333e+00 -3.709848e+01 Energy of MO: 64 occ -1.361730e+00 -3.705485e+01 Energy of MO: 65 occ -1.351258e+00 -3.676990e+01 Energy of MO: 66 occ -1.349242e+00 -3.671504e+01 Energy of MO: 67 occ -1.348528e+00 -3.669560e+01 Energy of MO: 68 occ -1.345896e+00 -3.662400e+01 Energy of MO: 69 occ -1.334756e+00 -3.632084e+01 Energy of MO: 70 occ -1.332139e+00 -3.624964e+01 Energy of MO: 71 occ -1.330224e+00 -3.619753e+01 Energy of MO: 72 occ -1.326132e+00 -3.608618e+01 Energy of MO: 73 occ -1.319445e+00 -3.590421e+01 Energy of MO: 74 occ -1.318941e+00 -3.589051e+01 Energy of MO: 75 occ -1.318543e+00 -3.587966e+01 Energy of MO: 76 occ -1.308929e+00 -3.561805e+01 Energy of MO: 77 occ -1.308356e+00 -3.560245e+01 Energy of MO: 78 occ -1.301217e+00 -3.540820e+01 Energy of MO: 79 occ -1.284053e+00 -3.494113e+01 Energy of MO: 80 occ -1.281950e+00 -3.488391e+01 Energy of MO: 81 occ -1.279931e+00 -3.482898e+01 Energy of MO: 82 occ -1.278752e+00 -3.479688e+01 Energy of MO: 83 occ -1.272426e+00 -3.462476e+01 Energy of MO: 84 occ -1.270722e+00 -3.457839e+01 Energy of MO: 85 occ -1.257603e+00 -3.422140e+01 Energy of MO: 86 occ -1.253787e+00 -3.411755e+01 Energy of MO: 87 occ -1.247928e+00 -3.395813e+01 Energy of MO: 88 occ -1.238692e+00 -3.370679e+01 Energy of MO: 89 occ -1.236321e+00 -3.364228e+01 Energy of MO: 90 occ -1.225099e+00 -3.333692e+01 Energy of MO: 91 occ -1.223846e+00 -3.330281e+01 Energy of MO: 92 occ -1.222947e+00 -3.327836e+01 Energy of MO: 93 occ -1.219259e+00 -3.317799e+01 Energy of MO: 94 occ -1.204722e+00 -3.278241e+01 Energy of MO: 95 occ -1.201259e+00 -3.268818e+01 Energy of MO: 96 occ -1.196848e+00 -3.256816e+01 Energy of MO: 97 occ -1.196671e+00 -3.256334e+01 Energy of MO: 98 occ -1.193055e+00 -3.246493e+01 Energy of MO: 99 occ -1.191701e+00 -3.242810e+01 Energy of MO: 100 occ -1.190264e+00 -3.238899e+01 Energy of MO: 101 occ -1.189105e+00 -3.235747e+01 Energy of MO: 102 occ -1.188335e+00 -3.233651e+01 Energy of MO: 103 occ -1.183787e+00 -3.221273e+01 Energy of MO: 104 occ -1.182224e+00 -3.217020e+01 Energy of MO: 105 occ -1.181446e+00 -3.214904e+01 Energy of MO: 106 occ -1.177975e+00 -3.205460e+01 Energy of MO: 107 occ -1.174865e+00 -3.196997e+01 Energy of MO: 108 occ -1.169515e+00 -3.182437e+01 Energy of MO: 109 occ -1.168550e+00 -3.179811e+01 Energy of MO: 110 occ -1.164918e+00 -3.169928e+01 Energy of MO: 111 occ -1.161722e+00 -3.161231e+01 Energy of MO: 112 occ -1.159475e+00 -3.155117e+01 Energy of MO: 113 occ -1.157880e+00 -3.150777e+01 Energy of MO: 114 occ -1.156589e+00 -3.147264e+01 Energy of MO: 115 occ -1.153339e+00 -3.138420e+01 Energy of MO: 116 occ -1.142753e+00 -3.109614e+01 Energy of MO: 117 occ -1.141816e+00 -3.107063e+01 Energy of MO: 118 occ -1.138839e+00 -3.098962e+01 Energy of MO: 119 occ -1.137831e+00 -3.096220e+01 Energy of MO: 120 occ -1.132995e+00 -3.083062e+01 Energy of MO: 121 occ -1.129851e+00 -3.074506e+01 Energy of MO: 122 occ -1.128649e+00 -3.071235e+01 Energy of MO: 123 occ -1.124914e+00 -3.061071e+01 Energy of MO: 124 occ -1.119869e+00 -3.047344e+01 Energy of MO: 125 occ -1.117257e+00 -3.040236e+01 Energy of MO: 126 occ -1.116723e+00 -3.038784e+01 Energy of MO: 127 occ -1.112861e+00 -3.028274e+01 Energy of MO: 128 occ -1.102842e+00 -3.001009e+01 Energy of MO: 129 occ -1.102511e+00 -3.000109e+01 Energy of MO: 130 occ -1.099006e+00 -2.990572e+01 Energy of MO: 131 occ -1.096583e+00 -2.983977e+01 Energy of MO: 132 occ -1.092322e+00 -2.972382e+01 Energy of MO: 133 occ -1.086847e+00 -2.957485e+01 Energy of MO: 134 occ -1.082591e+00 -2.945903e+01 Energy of MO: 135 occ -1.081776e+00 -2.943686e+01 Energy of MO: 136 occ -1.079999e+00 -2.938852e+01 Energy of MO: 137 occ -1.076165e+00 -2.928417e+01 Energy of MO: 138 occ -1.075335e+00 -2.926158e+01 Energy of MO: 139 occ -1.069675e+00 -2.910758e+01 Energy of MO: 140 occ -1.065410e+00 -2.899152e+01 Energy of MO: 141 occ -1.057418e+00 -2.877405e+01 Energy of MO: 142 occ -1.053201e+00 -2.865929e+01 Energy of MO: 143 occ -1.050077e+00 -2.857428e+01 Energy of MO: 144 occ -1.049358e+00 -2.855471e+01 Energy of MO: 145 occ -1.046908e+00 -2.848805e+01 Energy of MO: 146 occ -1.046801e+00 -2.848514e+01 Energy of MO: 147 occ -1.037742e+00 -2.823863e+01 Energy of MO: 148 occ -1.037390e+00 -2.822903e+01 Energy of MO: 149 occ -1.036725e+00 -2.821094e+01 Energy of MO: 150 occ -1.028951e+00 -2.799941e+01 Energy of MO: 151 occ -1.026981e+00 -2.794580e+01 Energy of MO: 152 occ -1.026514e+00 -2.793309e+01 Energy of MO: 153 occ -1.022380e+00 -2.782061e+01 Energy of MO: 154 occ -1.022186e+00 -2.781531e+01 Energy of MO: 155 occ -1.021896e+00 -2.780742e+01 Energy of MO: 156 occ -1.021169e+00 -2.778765e+01 Energy of MO: 157 occ -1.016274e+00 -2.765444e+01 Energy of MO: 158 occ -1.015774e+00 -2.764083e+01 Energy of MO: 159 occ -1.015658e+00 -2.763769e+01 Energy of MO: 160 occ -1.013178e+00 -2.757021e+01 Energy of MO: 161 occ -1.011928e+00 -2.753619e+01 Energy of MO: 162 occ -1.010469e+00 -2.749649e+01 Energy of MO: 163 occ -1.008862e+00 -2.745276e+01 Energy of MO: 164 occ -1.007474e+00 -2.741498e+01 Energy of MO: 165 occ -1.006582e+00 -2.739071e+01 Energy of MO: 166 occ -1.002027e+00 -2.726677e+01 Energy of MO: 167 occ -9.982793e-01 -2.716478e+01 Energy of MO: 168 occ -9.971073e-01 -2.713289e+01 Energy of MO: 169 occ -9.965575e-01 -2.711793e+01 Energy of MO: 170 occ -9.911493e-01 -2.697076e+01 Energy of MO: 171 occ -9.905281e-01 -2.695386e+01 Energy of MO: 172 occ -9.902236e-01 -2.694557e+01 Energy of MO: 173 occ -9.892019e-01 -2.691777e+01 Energy of MO: 174 occ -9.885593e-01 -2.690028e+01 Energy of MO: 175 occ -9.848406e-01 -2.679909e+01 Energy of MO: 176 occ -9.844144e-01 -2.678749e+01 Energy of MO: 177 occ -9.831290e-01 -2.675252e+01 Energy of MO: 178 occ -9.824785e-01 -2.673482e+01 Energy of MO: 179 occ -9.813853e-01 -2.670507e+01 Energy of MO: 180 occ -9.805777e-01 -2.668309e+01 Energy of MO: 181 occ -9.752373e-01 -2.653777e+01 Energy of MO: 182 occ -9.748597e-01 -2.652749e+01 Energy of MO: 183 occ -9.736162e-01 -2.649366e+01 Energy of MO: 184 occ -9.721049e-01 -2.645253e+01 Energy of MO: 185 occ -9.713014e-01 -2.643067e+01 Energy of MO: 186 occ -9.706659e-01 -2.641337e+01 Energy of MO: 187 occ -9.631318e-01 -2.620836e+01 Energy of MO: 188 occ -9.624145e-01 -2.618884e+01 Energy of MO: 189 occ -9.616073e-01 -2.616688e+01 Energy of MO: 190 occ -9.614521e-01 -2.616265e+01 Energy of MO: 191 occ -9.575635e-01 -2.605684e+01 Energy of MO: 192 occ -9.557419e-01 -2.600727e+01 Energy of MO: 193 occ -9.542824e-01 -2.596755e+01 Energy of MO: 194 occ -9.536890e-01 -2.595141e+01 Energy of MO: 195 occ -9.507293e-01 -2.587087e+01 Energy of MO: 196 occ -9.479694e-01 -2.579577e+01 Energy of MO: 197 occ -9.467444e-01 -2.576243e+01 Energy of MO: 198 occ -9.386170e-01 -2.554127e+01 Energy of MO: 199 occ -9.378229e-01 -2.551966e+01 Energy of MO: 200 occ -9.366972e-01 -2.548903e+01 Energy of MO: 201 occ -9.265895e-01 -2.521398e+01 Energy of MO: 202 occ -9.245252e-01 -2.515781e+01 Energy of MO: 203 occ -9.187904e-01 -2.500176e+01 Energy of MO: 204 occ -9.163361e-01 -2.493497e+01 Energy of MO: 205 occ -9.158758e-01 -2.492245e+01 Energy of MO: 206 occ -9.140441e-01 -2.487260e+01 Energy of MO: 207 occ -9.130431e-01 -2.484537e+01 Energy of MO: 208 occ -9.107523e-01 -2.478303e+01 Energy of MO: 209 occ -9.055748e-01 -2.464214e+01 Energy of MO: 210 occ -9.054290e-01 -2.463817e+01 Energy of MO: 211 occ -8.996181e-01 -2.448005e+01 Energy of MO: 212 occ -8.988251e-01 -2.445847e+01 Energy of MO: 213 occ -8.982974e-01 -2.444411e+01 Energy of MO: 214 occ -8.906646e-01 -2.423641e+01 Energy of MO: 215 occ -8.892341e-01 -2.419748e+01 Energy of MO: 216 occ -8.878495e-01 -2.415981e+01 Energy of MO: 217 occ -8.869340e-01 -2.413490e+01 Energy of MO: 218 occ -8.856974e-01 -2.410125e+01 Energy of MO: 219 occ -8.848679e-01 -2.407867e+01 Energy of MO: 220 occ -8.845394e-01 -2.406974e+01 Energy of MO: 221 occ -8.835001e-01 -2.404145e+01 Energy of MO: 222 occ -8.830887e-01 -2.403026e+01 Energy of MO: 223 occ -8.715948e-01 -2.371749e+01 Energy of MO: 224 occ -8.709527e-01 -2.370002e+01 Energy of MO: 225 occ -8.672542e-01 -2.359938e+01 Energy of MO: 226 occ -8.672214e-01 -2.359848e+01 Energy of MO: 227 occ -8.639768e-01 -2.351019e+01 Energy of MO: 228 occ -8.637845e-01 -2.350496e+01 Energy of MO: 229 occ -8.614937e-01 -2.344262e+01 Energy of MO: 230 occ -8.599365e-01 -2.340025e+01 Energy of MO: 231 occ -8.597641e-01 -2.339556e+01 Energy of MO: 232 occ -8.595425e-01 -2.338953e+01 Energy of MO: 233 occ -8.580615e-01 -2.334923e+01 Energy of MO: 234 occ -8.570831e-01 -2.332261e+01 Energy of MO: 235 occ -8.569339e-01 -2.331855e+01 Energy of MO: 236 occ -8.533396e-01 -2.322074e+01 Energy of MO: 237 occ -8.529656e-01 -2.321056e+01 Energy of MO: 238 occ -8.513849e-01 -2.316755e+01 Energy of MO: 239 occ -8.503612e-01 -2.313969e+01 Energy of MO: 240 occ -8.489335e-01 -2.310084e+01 Energy of MO: 241 occ -8.472158e-01 -2.305410e+01 Energy of MO: 242 occ -8.443563e-01 -2.297629e+01 Energy of MO: 243 occ -8.436295e-01 -2.295651e+01 Energy of MO: 244 occ -8.415377e-01 -2.289959e+01 Energy of MO: 245 occ -8.407594e-01 -2.287841e+01 Energy of MO: 246 occ -8.395895e-01 -2.284658e+01 Energy of MO: 247 occ -8.394531e-01 -2.284287e+01 Energy of MO: 248 occ -8.375476e-01 -2.279101e+01 Energy of MO: 249 occ -8.356389e-01 -2.273907e+01 Energy of MO: 250 occ -8.317337e-01 -2.263281e+01 Energy of MO: 251 occ -8.300935e-01 -2.258818e+01 Energy of MO: 252 occ -8.300610e-01 -2.258729e+01 Energy of MO: 253 occ -8.295281e-01 -2.257279e+01 Energy of MO: 254 occ -8.284218e-01 -2.254269e+01 Energy of MO: 255 occ -8.263622e-01 -2.248664e+01 Energy of MO: 256 occ -8.260713e-01 -2.247872e+01 Energy of MO: 257 occ -8.257616e-01 -2.247030e+01 Energy of MO: 258 occ -8.217663e-01 -2.236158e+01 Energy of MO: 259 occ -8.176443e-01 -2.224941e+01 Energy of MO: 260 occ -8.166071e-01 -2.222119e+01 Energy of MO: 261 occ -8.157944e-01 -2.219907e+01 Energy of MO: 262 occ -8.137852e-01 -2.214440e+01 Energy of MO: 263 occ -8.114186e-01 -2.208000e+01 Energy of MO: 264 occ -8.108224e-01 -2.206378e+01 Energy of MO: 265 occ -8.075717e-01 -2.197532e+01 Energy of MO: 266 occ -8.074225e-01 -2.197126e+01 Energy of MO: 267 occ -8.046528e-01 -2.189589e+01 Energy of MO: 268 occ -8.046323e-01 -2.189533e+01 Energy of MO: 269 occ -7.986800e-01 -2.173336e+01 Energy of MO: 270 occ -7.980898e-01 -2.171730e+01 Energy of MO: 271 occ -7.975051e-01 -2.170139e+01 Energy of MO: 272 occ -7.966452e-01 -2.167799e+01 Energy of MO: 273 occ -7.918974e-01 -2.154880e+01 Energy of MO: 274 occ -7.881431e-01 -2.144664e+01 Energy of MO: 275 occ -7.859630e-01 -2.138731e+01 Energy of MO: 276 occ -7.856230e-01 -2.137806e+01 Energy of MO: 277 occ -7.844629e-01 -2.134649e+01 Energy of MO: 278 occ -7.832519e-01 -2.131354e+01 Energy of MO: 279 occ -7.819531e-01 -2.127820e+01 Energy of MO: 280 occ -7.805872e-01 -2.124103e+01 Energy of MO: 281 occ -7.792688e-01 -2.120515e+01 Energy of MO: 282 occ -7.702308e-01 -2.095921e+01 Energy of MO: 283 occ -7.699843e-01 -2.095251e+01 Energy of MO: 284 occ -7.697996e-01 -2.094748e+01 Energy of MO: 285 occ -7.627775e-01 -2.075640e+01 Energy of MO: 286 occ -7.619220e-01 -2.073312e+01 Energy of MO: 287 occ -7.614953e-01 -2.072151e+01 Energy of MO: 288 occ -7.569769e-01 -2.059856e+01 Energy of MO: 289 occ -7.554552e-01 -2.055715e+01 Energy of MO: 290 occ -7.547068e-01 -2.053678e+01 Energy of MO: 291 occ -7.544899e-01 -2.053088e+01 Energy of MO: 292 occ -7.523932e-01 -2.047383e+01 Energy of MO: 293 occ -7.516562e-01 -2.045377e+01 Energy of MO: 294 occ -7.508785e-01 -2.043261e+01 Energy of MO: 295 occ -7.477053e-01 -2.034626e+01 Energy of MO: 296 occ -7.469050e-01 -2.032448e+01 Energy of MO: 297 occ -7.443119e-01 -2.025392e+01 Energy of MO: 298 occ -7.427286e-01 -2.021084e+01 Energy of MO: 299 occ -7.420896e-01 -2.019345e+01 Energy of MO: 300 occ -7.405819e-01 -2.015242e+01 Energy of MO: 301 occ -7.405531e-01 -2.015164e+01 Energy of MO: 302 occ -7.386574e-01 -2.010005e+01 Energy of MO: 303 occ -7.385243e-01 -2.009643e+01 Energy of MO: 304 occ -7.385043e-01 -2.009588e+01 Energy of MO: 305 occ -7.375998e-01 -2.007127e+01 Energy of MO: 306 occ -7.366000e-01 -2.004407e+01 Energy of MO: 307 occ -7.363182e-01 -2.003640e+01 Energy of MO: 308 occ -7.359826e-01 -2.002727e+01 Energy of MO: 309 occ -7.356795e-01 -2.001902e+01 Energy of MO: 310 occ -7.347349e-01 -1.999332e+01 Energy of MO: 311 occ -7.338325e-01 -1.996876e+01 Energy of MO: 312 occ -7.337509e-01 -1.996654e+01 Energy of MO: 313 occ -7.328211e-01 -1.994124e+01 Energy of MO: 314 occ -7.324117e-01 -1.993010e+01 Energy of MO: 315 occ -7.292845e-01 -1.984500e+01 Energy of MO: 316 occ -7.286284e-01 -1.982715e+01 Energy of MO: 317 occ -7.285998e-01 -1.982637e+01 Energy of MO: 318 occ -7.271721e-01 -1.978752e+01 Energy of MO: 319 occ -7.262743e-01 -1.976309e+01 Energy of MO: 320 occ -7.249685e-01 -1.972755e+01 Energy of MO: 321 occ -7.230727e-01 -1.967597e+01 Energy of MO: 322 occ -7.223392e-01 -1.965601e+01 Energy of MO: 323 occ -7.219647e-01 -1.964582e+01 Energy of MO: 324 occ -7.214469e-01 -1.963173e+01 Energy of MO: 325 occ -7.209394e-01 -1.961792e+01 Energy of MO: 326 occ -7.202987e-01 -1.960048e+01 Energy of MO: 327 occ -7.186208e-01 -1.955482e+01 Energy of MO: 328 occ -7.179292e-01 -1.953600e+01 Energy of MO: 329 occ -7.178663e-01 -1.953429e+01 Energy of MO: 330 occ -7.145902e-01 -1.944515e+01 Energy of MO: 331 occ -7.129579e-01 -1.940073e+01 Energy of MO: 332 occ -7.123739e-01 -1.938484e+01 Energy of MO: 333 occ -7.086776e-01 -1.928425e+01 Energy of MO: 334 occ -7.079541e-01 -1.926457e+01 Energy of MO: 335 occ -7.064880e-01 -1.922467e+01 Energy of MO: 336 occ -7.063826e-01 -1.922180e+01 Energy of MO: 337 occ -7.042757e-01 -1.916447e+01 Energy of MO: 338 occ -7.004281e-01 -1.905977e+01 Energy of MO: 339 occ -6.989991e-01 -1.902089e+01 Energy of MO: 340 occ -6.955607e-01 -1.892732e+01 Energy of MO: 341 occ -6.937750e-01 -1.887873e+01 Energy of MO: 342 occ -6.937659e-01 -1.887848e+01 Energy of MO: 343 occ -6.914357e-01 -1.881507e+01 Energy of MO: 344 occ -6.909152e-01 -1.880091e+01 Energy of MO: 345 occ -6.883291e-01 -1.873054e+01 Energy of MO: 346 occ -6.879946e-01 -1.872144e+01 Energy of MO: 347 occ -6.873376e-01 -1.870356e+01 Energy of MO: 348 occ -6.869980e-01 -1.869432e+01 Energy of MO: 349 occ -6.854592e-01 -1.865244e+01 Energy of MO: 350 occ -6.843896e-01 -1.862334e+01 Energy of MO: 351 occ -6.840098e-01 -1.861300e+01 Energy of MO: 352 occ -6.839864e-01 -1.861237e+01 Energy of MO: 353 occ -6.837129e-01 -1.860492e+01 Energy of MO: 354 occ -6.799308e-01 -1.850201e+01 Energy of MO: 355 occ -6.786628e-01 -1.846750e+01 Energy of MO: 356 occ -6.776193e-01 -1.843911e+01 Energy of MO: 357 occ -6.771997e-01 -1.842769e+01 Energy of MO: 358 occ -6.751038e-01 -1.837066e+01 Energy of MO: 359 occ -6.748035e-01 -1.836248e+01 Energy of MO: 360 occ -6.732523e-01 -1.832027e+01 Energy of MO: 361 occ -6.725893e-01 -1.830223e+01 Energy of MO: 362 occ -6.724112e-01 -1.829739e+01 Energy of MO: 363 occ -6.720039e-01 -1.828630e+01 Energy of MO: 364 occ -6.705339e-01 -1.824630e+01 Energy of MO: 365 occ -6.703589e-01 -1.824154e+01 Energy of MO: 366 occ -6.693895e-01 -1.821516e+01 Energy of MO: 367 occ -6.686281e-01 -1.819444e+01 Energy of MO: 368 occ -6.682912e-01 -1.818528e+01 Energy of MO: 369 occ -6.677252e-01 -1.816987e+01 Energy of MO: 370 occ -6.668516e-01 -1.814610e+01 Energy of MO: 371 occ -6.661490e-01 -1.812698e+01 Energy of MO: 372 occ -6.656496e-01 -1.811339e+01 Energy of MO: 373 occ -6.654386e-01 -1.810765e+01 Energy of MO: 374 occ -6.649910e-01 -1.809547e+01 Energy of MO: 375 occ -6.647882e-01 -1.808995e+01 Energy of MO: 376 occ -6.637585e-01 -1.806193e+01 Energy of MO: 377 occ -6.634994e-01 -1.805488e+01 Energy of MO: 378 occ -6.626354e-01 -1.803137e+01 Energy of MO: 379 occ -6.615994e-01 -1.800318e+01 Energy of MO: 380 occ -6.599418e-01 -1.795807e+01 Energy of MO: 381 occ -6.568916e-01 -1.787507e+01 Energy of MO: 382 occ -6.559424e-01 -1.784924e+01 Energy of MO: 383 occ -6.540770e-01 -1.779848e+01 Energy of MO: 384 occ -6.533530e-01 -1.777878e+01 Energy of MO: 385 occ -6.532489e-01 -1.777595e+01 Energy of MO: 386 occ -6.526964e-01 -1.776092e+01 Energy of MO: 387 occ -6.519734e-01 -1.774124e+01 Energy of MO: 388 occ -6.519653e-01 -1.774102e+01 Energy of MO: 389 occ -6.515047e-01 -1.772849e+01 Energy of MO: 390 occ -6.484286e-01 -1.764478e+01 Energy of MO: 391 occ -6.482876e-01 -1.764095e+01 Energy of MO: 392 occ -6.471487e-01 -1.760995e+01 Energy of MO: 393 occ -6.455037e-01 -1.756519e+01 Energy of MO: 394 occ -6.442146e-01 -1.753011e+01 Energy of MO: 395 occ -6.439805e-01 -1.752374e+01 Energy of MO: 396 occ -6.422254e-01 -1.747598e+01 Energy of MO: 397 occ -6.411871e-01 -1.744773e+01 Energy of MO: 398 occ -6.404732e-01 -1.742830e+01 Energy of MO: 399 occ -6.402511e-01 -1.742226e+01 Energy of MO: 400 occ -6.401226e-01 -1.741876e+01 Energy of MO: 401 occ -6.389937e-01 -1.738804e+01 Energy of MO: 402 occ -6.376990e-01 -1.735281e+01 Energy of MO: 403 occ -6.365354e-01 -1.732115e+01 Energy of MO: 404 occ -6.361109e-01 -1.730960e+01 Energy of MO: 405 occ -6.345015e-01 -1.726580e+01 Energy of MO: 406 occ -6.341189e-01 -1.725539e+01 Energy of MO: 407 occ -6.340812e-01 -1.725437e+01 Energy of MO: 408 occ -6.334199e-01 -1.723637e+01 Energy of MO: 409 occ -6.321831e-01 -1.720272e+01 Energy of MO: 410 occ -6.320984e-01 -1.720041e+01 Energy of MO: 411 occ -6.313022e-01 -1.717874e+01 Energy of MO: 412 occ -6.312786e-01 -1.717810e+01 Energy of MO: 413 occ -6.294394e-01 -1.712806e+01 Energy of MO: 414 occ -6.290012e-01 -1.711613e+01 Energy of MO: 415 occ -6.289009e-01 -1.711340e+01 Energy of MO: 416 occ -6.285308e-01 -1.710333e+01 Energy of MO: 417 occ -6.282565e-01 -1.709587e+01 Energy of MO: 418 occ -6.280231e-01 -1.708952e+01 Energy of MO: 419 occ -6.279862e-01 -1.708851e+01 Energy of MO: 420 occ -6.276978e-01 -1.708066e+01 Energy of MO: 421 occ -6.267434e-01 -1.705469e+01 Energy of MO: 422 occ -6.246011e-01 -1.699640e+01 Energy of MO: 423 occ -6.225163e-01 -1.693967e+01 Energy of MO: 424 occ -6.218160e-01 -1.692061e+01 Energy of MO: 425 occ -6.200651e-01 -1.687297e+01 Energy of MO: 426 occ -6.196992e-01 -1.686301e+01 Energy of MO: 427 occ -6.192963e-01 -1.685204e+01 Energy of MO: 428 occ -6.177547e-01 -1.681010e+01 Energy of MO: 429 occ -6.164307e-01 -1.677407e+01 Energy of MO: 430 occ -6.160296e-01 -1.676315e+01 Energy of MO: 431 occ -6.146309e-01 -1.672509e+01 Energy of MO: 432 occ -6.144905e-01 -1.672127e+01 Energy of MO: 433 occ -6.118431e-01 -1.664923e+01 Energy of MO: 434 occ -6.114369e-01 -1.663818e+01 Energy of MO: 435 occ -6.108062e-01 -1.662102e+01 Energy of MO: 436 occ -6.107335e-01 -1.661904e+01 Energy of MO: 437 occ -6.107045e-01 -1.661825e+01 Energy of MO: 438 occ -6.103578e-01 -1.660881e+01 Energy of MO: 439 occ -6.097881e-01 -1.659331e+01 Energy of MO: 440 occ -6.094061e-01 -1.658292e+01 Energy of MO: 441 occ -6.085665e-01 -1.656007e+01 Energy of MO: 442 occ -6.078446e-01 -1.654043e+01 Energy of MO: 443 occ -6.077686e-01 -1.653836e+01 Energy of MO: 444 occ -6.076266e-01 -1.653449e+01 Energy of MO: 445 occ -6.074768e-01 -1.653042e+01 Energy of MO: 446 occ -6.065347e-01 -1.650478e+01 Energy of MO: 447 occ -6.048543e-01 -1.645906e+01 Energy of MO: 448 occ -6.046156e-01 -1.645256e+01 Energy of MO: 449 occ -6.045176e-01 -1.644989e+01 Energy of MO: 450 occ -6.037002e-01 -1.642765e+01 Energy of MO: 451 occ -6.036190e-01 -1.642544e+01 Energy of MO: 452 occ -6.032990e-01 -1.641673e+01 Energy of MO: 453 occ -6.028296e-01 -1.640396e+01 Energy of MO: 454 occ -6.028101e-01 -1.640343e+01 Energy of MO: 455 occ -6.015719e-01 -1.636974e+01 Energy of MO: 456 occ -6.005409e-01 -1.634168e+01 Energy of MO: 457 occ -6.001985e-01 -1.633236e+01 Energy of MO: 458 occ -5.995119e-01 -1.631368e+01 Energy of MO: 459 occ -5.994552e-01 -1.631214e+01 Energy of MO: 460 occ -5.993928e-01 -1.631044e+01 Energy of MO: 461 occ -5.986667e-01 -1.629068e+01 Energy of MO: 462 occ -5.985838e-01 -1.628842e+01 Energy of MO: 463 occ -5.979650e-01 -1.627159e+01 Energy of MO: 464 occ -5.974024e-01 -1.625628e+01 Energy of MO: 465 occ -5.969563e-01 -1.624414e+01 Energy of MO: 466 occ -5.960555e-01 -1.621962e+01 Energy of MO: 467 occ -5.955441e-01 -1.620571e+01 Energy of MO: 468 occ -5.954987e-01 -1.620447e+01 Energy of MO: 469 occ -5.954532e-01 -1.620324e+01 Energy of MO: 470 occ -5.926365e-01 -1.612659e+01 Energy of MO: 471 occ -5.926094e-01 -1.612585e+01 Energy of MO: 472 occ -5.924112e-01 -1.612046e+01 Energy of MO: 473 occ -5.923491e-01 -1.611877e+01 Energy of MO: 474 occ -5.913920e-01 -1.609272e+01 Energy of MO: 475 occ -5.910915e-01 -1.608455e+01 Energy of MO: 476 occ -5.909654e-01 -1.608112e+01 Energy of MO: 477 occ -5.905328e-01 -1.606934e+01 Energy of MO: 478 occ -5.902339e-01 -1.606121e+01 Energy of MO: 479 occ -5.900583e-01 -1.605643e+01 Energy of MO: 480 occ -5.895513e-01 -1.604264e+01 Energy of MO: 481 occ -5.890991e-01 -1.603033e+01 Energy of MO: 482 occ -5.886746e-01 -1.601878e+01 Energy of MO: 483 occ -5.881787e-01 -1.600528e+01 Energy of MO: 484 occ -5.878504e-01 -1.599635e+01 Energy of MO: 485 occ -5.878236e-01 -1.599562e+01 Energy of MO: 486 occ -5.874754e-01 -1.598615e+01 Energy of MO: 487 occ -5.872041e-01 -1.597876e+01 Energy of MO: 488 occ -5.870599e-01 -1.597484e+01 Energy of MO: 489 occ -5.867229e-01 -1.596567e+01 Energy of MO: 490 occ -5.866785e-01 -1.596446e+01 Energy of MO: 491 occ -5.866241e-01 -1.596298e+01 Energy of MO: 492 occ -5.864662e-01 -1.595869e+01 Energy of MO: 493 occ -5.856525e-01 -1.593654e+01 Energy of MO: 494 occ -5.853047e-01 -1.592708e+01 Energy of MO: 495 occ -5.851669e-01 -1.592333e+01 Energy of MO: 496 occ -5.847420e-01 -1.591177e+01 Energy of MO: 497 occ -5.843475e-01 -1.590103e+01 Energy of MO: 498 occ -5.842327e-01 -1.589791e+01 Energy of MO: 499 occ -5.841304e-01 -1.589513e+01 Energy of MO: 500 occ -5.836359e-01 -1.588167e+01 Energy of MO: 501 occ -5.826762e-01 -1.585555e+01 Energy of MO: 502 occ -5.826300e-01 -1.585429e+01 Energy of MO: 503 occ -5.822334e-01 -1.584350e+01 Energy of MO: 504 occ -5.821881e-01 -1.584227e+01 Energy of MO: 505 occ -5.816118e-01 -1.582659e+01 Energy of MO: 506 occ -5.800227e-01 -1.578335e+01 Energy of MO: 507 occ -5.799771e-01 -1.578211e+01 Energy of MO: 508 occ -5.798229e-01 -1.577791e+01 Energy of MO: 509 occ -5.793712e-01 -1.576562e+01 Energy of MO: 510 occ -5.792250e-01 -1.576164e+01 Energy of MO: 511 occ -5.781230e-01 -1.573165e+01 Energy of MO: 512 occ -5.780442e-01 -1.572951e+01 Energy of MO: 513 occ -5.774534e-01 -1.571343e+01 Energy of MO: 514 occ -5.772912e-01 -1.570902e+01 Energy of MO: 515 occ -5.767735e-01 -1.569493e+01 Energy of MO: 516 occ -5.766411e-01 -1.569133e+01 Energy of MO: 517 occ -5.763439e-01 -1.568324e+01 Energy of MO: 518 occ -5.759477e-01 -1.567246e+01 Energy of MO: 519 occ -5.755148e-01 -1.566068e+01 Energy of MO: 520 occ -5.752144e-01 -1.565251e+01 Energy of MO: 521 occ -5.751559e-01 -1.565091e+01 Energy of MO: 522 occ -5.748961e-01 -1.564384e+01 Energy of MO: 523 occ -5.742795e-01 -1.562707e+01 Energy of MO: 524 occ -5.740351e-01 -1.562041e+01 Energy of MO: 525 occ -5.736039e-01 -1.560868e+01 Energy of MO: 526 occ -5.731212e-01 -1.559555e+01 Energy of MO: 527 occ -5.728421e-01 -1.558795e+01 Energy of MO: 528 occ -5.727818e-01 -1.558631e+01 Energy of MO: 529 occ -5.720266e-01 -1.556576e+01 Energy of MO: 530 occ -5.719013e-01 -1.556235e+01 Energy of MO: 531 occ -5.715123e-01 -1.555177e+01 Energy of MO: 532 occ -5.701362e-01 -1.551432e+01 Energy of MO: 533 occ -5.695393e-01 -1.549808e+01 Energy of MO: 534 occ -5.693384e-01 -1.549261e+01 Energy of MO: 535 occ -5.684732e-01 -1.546907e+01 Energy of MO: 536 occ -5.679064e-01 -1.545364e+01 Energy of MO: 537 occ -5.678225e-01 -1.545136e+01 Energy of MO: 538 occ -5.675498e-01 -1.544394e+01 Energy of MO: 539 occ -5.673379e-01 -1.543817e+01 Energy of MO: 540 occ -5.665608e-01 -1.541703e+01 Energy of MO: 541 occ -5.664045e-01 -1.541277e+01 Energy of MO: 542 occ -5.655182e-01 -1.538866e+01 Energy of MO: 543 occ -5.653968e-01 -1.538535e+01 Energy of MO: 544 occ -5.643489e-01 -1.535684e+01 Energy of MO: 545 occ -5.639119e-01 -1.534495e+01 Energy of MO: 546 occ -5.634915e-01 -1.533351e+01 Energy of MO: 547 occ -5.620253e-01 -1.529361e+01 Energy of MO: 548 occ -5.616639e-01 -1.528377e+01 Energy of MO: 549 occ -5.612663e-01 -1.527296e+01 Energy of MO: 550 occ -5.608054e-01 -1.526041e+01 Energy of MO: 551 occ -5.592016e-01 -1.521677e+01 Energy of MO: 552 occ -5.585290e-01 -1.519847e+01 Energy of MO: 553 occ -5.583528e-01 -1.519368e+01 Energy of MO: 554 occ -5.568859e-01 -1.515376e+01 Energy of MO: 555 occ -5.543140e-01 -1.508377e+01 Energy of MO: 556 occ -5.538410e-01 -1.507090e+01 Energy of MO: 557 occ -5.535284e-01 -1.506239e+01 Energy of MO: 558 occ -5.527588e-01 -1.504145e+01 Energy of MO: 559 occ -5.522767e-01 -1.502834e+01 Energy of MO: 560 occ -5.520131e-01 -1.502116e+01 Energy of MO: 561 occ -5.512044e-01 -1.499915e+01 Energy of MO: 562 occ -5.502015e-01 -1.497186e+01 Energy of MO: 563 occ -5.487194e-01 -1.493153e+01 Energy of MO: 564 occ -5.474322e-01 -1.489651e+01 Energy of MO: 565 occ -5.462562e-01 -1.486451e+01 Energy of MO: 566 occ -5.460535e-01 -1.485899e+01 Energy of MO: 567 occ -5.459642e-01 -1.485656e+01 Energy of MO: 568 occ -5.452876e-01 -1.483815e+01 Energy of MO: 569 occ -5.451009e-01 -1.483307e+01 Energy of MO: 570 occ -5.443738e-01 -1.481328e+01 Energy of MO: 571 occ -5.439843e-01 -1.480269e+01 Energy of MO: 572 occ -5.436114e-01 -1.479254e+01 Energy of MO: 573 occ -5.434690e-01 -1.478866e+01 Energy of MO: 574 occ -5.432930e-01 -1.478387e+01 Energy of MO: 575 occ -5.427166e-01 -1.476819e+01 Energy of MO: 576 occ -5.421954e-01 -1.475401e+01 Energy of MO: 577 occ -5.416563e-01 -1.473934e+01 Energy of MO: 578 occ -5.410720e-01 -1.472344e+01 Energy of MO: 579 occ -5.400148e-01 -1.469467e+01 Energy of MO: 580 occ -5.397788e-01 -1.468825e+01 Energy of MO: 581 occ -5.392456e-01 -1.467374e+01 Energy of MO: 582 occ -5.386162e-01 -1.465661e+01 Energy of MO: 583 occ -5.379105e-01 -1.463741e+01 Energy of MO: 584 occ -5.376677e-01 -1.463080e+01 Energy of MO: 585 occ -5.363394e-01 -1.459465e+01 Energy of MO: 586 occ -5.362346e-01 -1.459180e+01 Energy of MO: 587 occ -5.360621e-01 -1.458711e+01 Energy of MO: 588 occ -5.351160e-01 -1.456137e+01 Energy of MO: 589 occ -5.345113e-01 -1.454491e+01 Energy of MO: 590 occ -5.341952e-01 -1.453631e+01 Energy of MO: 591 occ -5.336948e-01 -1.452269e+01 Energy of MO: 592 occ -5.335120e-01 -1.451772e+01 Energy of MO: 593 occ -5.323954e-01 -1.448733e+01 Energy of MO: 594 occ -5.321830e-01 -1.448155e+01 Energy of MO: 595 occ -5.318694e-01 -1.447302e+01 Energy of MO: 596 occ -5.311938e-01 -1.445464e+01 Energy of MO: 597 occ -5.294022e-01 -1.440588e+01 Energy of MO: 598 occ -5.281250e-01 -1.437113e+01 Energy of MO: 599 occ -5.280086e-01 -1.436796e+01 Energy of MO: 600 occ -5.268988e-01 -1.433776e+01 Energy of MO: 601 occ -5.237852e-01 -1.425303e+01 Energy of MO: 602 occ -5.228657e-01 -1.422801e+01 Energy of MO: 603 occ -5.217090e-01 -1.419654e+01 Energy of MO: 604 occ -5.209362e-01 -1.417551e+01 Energy of MO: 605 occ -5.202542e-01 -1.415695e+01 Energy of MO: 606 occ -5.186411e-01 -1.411306e+01 Energy of MO: 607 occ -5.180383e-01 -1.409665e+01 Energy of MO: 608 occ -5.174757e-01 -1.408134e+01 Energy of MO: 609 occ -5.169544e-01 -1.406716e+01 Energy of MO: 610 occ -5.159073e-01 -1.403866e+01 Energy of MO: 611 occ -5.152404e-01 -1.402052e+01 Energy of MO: 612 occ -5.142498e-01 -1.399356e+01 Energy of MO: 613 occ -5.131514e-01 -1.396367e+01 Energy of MO: 614 occ -5.128674e-01 -1.395594e+01 Energy of MO: 615 occ -5.126023e-01 -1.394873e+01 Energy of MO: 616 occ -5.121911e-01 -1.393754e+01 Energy of MO: 617 occ -5.094487e-01 -1.386291e+01 Energy of MO: 618 occ -5.089754e-01 -1.385004e+01 Energy of MO: 619 occ -5.084165e-01 -1.383483e+01 Energy of MO: 620 occ -5.077748e-01 -1.381737e+01 Energy of MO: 621 occ -5.073293e-01 -1.380524e+01 Energy of MO: 622 occ -5.059913e-01 -1.376884e+01 Energy of MO: 623 occ -5.055217e-01 -1.375606e+01 Energy of MO: 624 occ -5.051621e-01 -1.374627e+01 Energy of MO: 625 occ -5.042391e-01 -1.372116e+01 Energy of MO: 626 occ -5.040554e-01 -1.371615e+01 Energy of MO: 627 occ -5.034787e-01 -1.370046e+01 Energy of MO: 628 occ -5.034009e-01 -1.369835e+01 Energy of MO: 629 occ -5.023103e-01 -1.366867e+01 Energy of MO: 630 occ -5.014279e-01 -1.364466e+01 Energy of MO: 631 occ -5.013267e-01 -1.364190e+01 Energy of MO: 632 occ -5.009373e-01 -1.363131e+01 Energy of MO: 633 occ -5.008163e-01 -1.362801e+01 Energy of MO: 634 occ -5.001833e-01 -1.361079e+01 Energy of MO: 635 occ -5.001163e-01 -1.360897e+01 Energy of MO: 636 occ -4.999612e-01 -1.360474e+01 Energy of MO: 637 occ -4.998309e-01 -1.360120e+01 Energy of MO: 638 occ -4.992481e-01 -1.358534e+01 Energy of MO: 639 occ -4.988746e-01 -1.357518e+01 Energy of MO: 640 occ -4.971669e-01 -1.352871e+01 Energy of MO: 641 occ -4.962060e-01 -1.350256e+01 Energy of MO: 642 occ -4.958765e-01 -1.349359e+01 Energy of MO: 643 occ -4.956398e-01 -1.348715e+01 Energy of MO: 644 occ -4.955233e-01 -1.348398e+01 Energy of MO: 645 occ -4.952438e-01 -1.347638e+01 Energy of MO: 646 occ -4.947562e-01 -1.346311e+01 Energy of MO: 647 occ -4.944460e-01 -1.345467e+01 Energy of MO: 648 occ -4.933640e-01 -1.342522e+01 Energy of MO: 649 occ -4.923590e-01 -1.339788e+01 Energy of MO: 650 occ -4.920241e-01 -1.338877e+01 Energy of MO: 651 occ -4.909472e-01 -1.335946e+01 Energy of MO: 652 occ -4.908319e-01 -1.335632e+01 Energy of MO: 653 occ -4.906852e-01 -1.335233e+01 Energy of MO: 654 occ -4.904078e-01 -1.334478e+01 Energy of MO: 655 occ -4.902665e-01 -1.334094e+01 Energy of MO: 656 occ -4.896419e-01 -1.332394e+01 Energy of MO: 657 occ -4.895977e-01 -1.332274e+01 Energy of MO: 658 occ -4.894317e-01 -1.331822e+01 Energy of MO: 659 occ -4.890884e-01 -1.330888e+01 Energy of MO: 660 occ -4.888788e-01 -1.330318e+01 Energy of MO: 661 occ -4.885247e-01 -1.329354e+01 Energy of MO: 662 occ -4.867911e-01 -1.324637e+01 Energy of MO: 663 occ -4.860175e-01 -1.322532e+01 Energy of MO: 664 occ -4.851652e-01 -1.320212e+01 Energy of MO: 665 occ -4.850960e-01 -1.320024e+01 Energy of MO: 666 occ -4.849297e-01 -1.319571e+01 Energy of MO: 667 occ -4.832217e-01 -1.314924e+01 Energy of MO: 668 occ -4.829321e-01 -1.314136e+01 Energy of MO: 669 occ -4.827975e-01 -1.313769e+01 Energy of MO: 670 occ -4.826314e-01 -1.313317e+01 Energy of MO: 671 occ -4.825365e-01 -1.313059e+01 Energy of MO: 672 occ -4.821545e-01 -1.312020e+01 Energy of MO: 673 occ -4.806789e-01 -1.308004e+01 Energy of MO: 674 occ -4.801805e-01 -1.306648e+01 Energy of MO: 675 occ -4.795687e-01 -1.304983e+01 Energy of MO: 676 occ -4.793520e-01 -1.304394e+01 Energy of MO: 677 occ -4.785346e-01 -1.302169e+01 Energy of MO: 678 occ -4.779329e-01 -1.300532e+01 Energy of MO: 679 occ -4.772457e-01 -1.298662e+01 Energy of MO: 680 occ -4.766332e-01 -1.296995e+01 Energy of MO: 681 occ -4.750979e-01 -1.292817e+01 Energy of MO: 682 occ -4.750086e-01 -1.292575e+01 Energy of MO: 683 occ -4.740950e-01 -1.290089e+01 Energy of MO: 684 occ -4.734057e-01 -1.288213e+01 Energy of MO: 685 occ -4.715147e-01 -1.283067e+01 Energy of MO: 686 occ -4.714422e-01 -1.282870e+01 Energy of MO: 687 occ -4.712764e-01 -1.282419e+01 Energy of MO: 688 occ -4.712049e-01 -1.282224e+01 Energy of MO: 689 occ -4.706867e-01 -1.280814e+01 Energy of MO: 690 occ -4.705123e-01 -1.280339e+01 Energy of MO: 691 occ -4.697362e-01 -1.278228e+01 Energy of MO: 692 occ -4.695540e-01 -1.277732e+01 Energy of MO: 693 occ -4.692807e-01 -1.276988e+01 Energy of MO: 694 occ -4.682016e-01 -1.274052e+01 Energy of MO: 695 occ -4.672467e-01 -1.271453e+01 Energy of MO: 696 occ -4.671796e-01 -1.271270e+01 Energy of MO: 697 occ -4.662444e-01 -1.268726e+01 Energy of MO: 698 occ -4.660170e-01 -1.268107e+01 Energy of MO: 699 occ -4.653349e-01 -1.266251e+01 Energy of MO: 700 occ -4.645280e-01 -1.264055e+01 Energy of MO: 701 occ -4.643633e-01 -1.263607e+01 Energy of MO: 702 occ -4.640376e-01 -1.262721e+01 Energy of MO: 703 occ -4.634804e-01 -1.261204e+01 Energy of MO: 704 occ -4.622501e-01 -1.257857e+01 Energy of MO: 705 occ -4.617328e-01 -1.256449e+01 Energy of MO: 706 occ -4.612094e-01 -1.255025e+01 Energy of MO: 707 occ -4.610642e-01 -1.254630e+01 Energy of MO: 708 occ -4.598927e-01 -1.251442e+01 Energy of MO: 709 occ -4.595875e-01 -1.250611e+01 Energy of MO: 710 occ -4.578324e-01 -1.245835e+01 Energy of MO: 711 occ -4.576766e-01 -1.245411e+01 Energy of MO: 712 occ -4.570690e-01 -1.243758e+01 Energy of MO: 713 occ -4.566262e-01 -1.242553e+01 Energy of MO: 714 occ -4.565706e-01 -1.242402e+01 Energy of MO: 715 occ -4.555419e-01 -1.239603e+01 Energy of MO: 716 occ -4.549246e-01 -1.237923e+01 Energy of MO: 717 occ -4.543062e-01 -1.236240e+01 Energy of MO: 718 occ -4.532697e-01 -1.233419e+01 Energy of MO: 719 occ -4.530881e-01 -1.232925e+01 Energy of MO: 720 occ -4.516650e-01 -1.229053e+01 Energy of MO: 721 occ -4.508749e-01 -1.226903e+01 Energy of MO: 722 occ -4.501881e-01 -1.225034e+01 Energy of MO: 723 occ -4.499811e-01 -1.224471e+01 Energy of MO: 724 occ -4.485630e-01 -1.220612e+01 Energy of MO: 725 occ -4.467410e-01 -1.215654e+01 Energy of MO: 726 occ -4.449924e-01 -1.210896e+01 Energy of MO: 727 occ -4.444248e-01 -1.209351e+01 Energy of MO: 728 occ -4.442803e-01 -1.208958e+01 Energy of MO: 729 occ -4.434380e-01 -1.206666e+01 Energy of MO: 730 occ -4.427808e-01 -1.204878e+01 Energy of MO: 731 occ -4.424647e-01 -1.204017e+01 Energy of MO: 732 occ -4.418907e-01 -1.202455e+01 Energy of MO: 733 occ -4.403606e-01 -1.198292e+01 Energy of MO: 734 occ -4.386419e-01 -1.193615e+01 Energy of MO: 735 occ -4.367446e-01 -1.188452e+01 Energy of MO: 736 occ -4.343459e-01 -1.181925e+01 Energy of MO: 737 occ -4.341413e-01 -1.181368e+01 Energy of MO: 738 occ -4.332094e-01 -1.178832e+01 Energy of MO: 739 occ -4.328309e-01 -1.177802e+01 Energy of MO: 740 occ -4.322542e-01 -1.176233e+01 Energy of MO: 741 occ -4.314491e-01 -1.174042e+01 Energy of MO: 742 occ -4.290715e-01 -1.167572e+01 Energy of MO: 743 occ -4.278195e-01 -1.164165e+01 Energy of MO: 744 occ -4.272453e-01 -1.162603e+01 Energy of MO: 745 occ -4.266239e-01 -1.160912e+01 Energy of MO: 746 occ -4.264174e-01 -1.160350e+01 Energy of MO: 747 occ -4.244091e-01 -1.154885e+01 Energy of MO: 748 occ -4.243293e-01 -1.154668e+01 Energy of MO: 749 occ -4.222658e-01 -1.149053e+01 Energy of MO: 750 occ -4.220687e-01 -1.148517e+01 Energy of MO: 751 occ -4.218125e-01 -1.147819e+01 Energy of MO: 752 occ -4.206921e-01 -1.144771e+01 Energy of MO: 753 occ -4.204939e-01 -1.144231e+01 Energy of MO: 754 occ -4.192219e-01 -1.140770e+01 Energy of MO: 755 occ -4.169640e-01 -1.134626e+01 Energy of MO: 756 occ -4.165949e-01 -1.133621e+01 Energy of MO: 757 occ -4.161671e-01 -1.132457e+01 Energy of MO: 758 occ -4.156054e-01 -1.130929e+01 Energy of MO: 759 occ -4.137302e-01 -1.125826e+01 Energy of MO: 760 occ -4.127398e-01 -1.123131e+01 Energy of MO: 761 occ -4.112814e-01 -1.119163e+01 Energy of MO: 762 occ -4.103881e-01 -1.116732e+01 Energy of MO: 763 occ -4.102715e-01 -1.116415e+01 Energy of MO: 764 occ -4.095006e-01 -1.114317e+01 Energy of MO: 765 occ -4.075298e-01 -1.108954e+01 Energy of MO: 766 occ -4.052518e-01 -1.102755e+01 Energy of MO: 767 occ -4.047413e-01 -1.101366e+01 Energy of MO: 768 occ -4.027218e-01 -1.095871e+01 Energy of MO: 769 occ -4.007473e-01 -1.090498e+01 Energy of MO: 770 occ -4.004246e-01 -1.089619e+01 Energy of MO: 771 occ -3.985280e-01 -1.084459e+01 Energy of MO: 772 occ -3.982058e-01 -1.083582e+01 Energy of MO: 773 occ -3.963879e-01 -1.078635e+01 Energy of MO: 774 occ -3.963042e-01 -1.078407e+01 Energy of MO: 775 occ -3.959015e-01 -1.077311e+01 Energy of MO: 776 occ -3.945344e-01 -1.073591e+01 Energy of MO: 777 occ -3.936399e-01 -1.071157e+01 Energy of MO: 778 occ -3.903235e-01 -1.062133e+01 Energy of MO: 779 occ -3.890693e-01 -1.058720e+01 Energy of MO: 780 occ -3.881068e-01 -1.056101e+01 Energy of MO: 781 occ -3.875367e-01 -1.054549e+01 Energy of MO: 782 occ -3.853383e-01 -1.048567e+01 Energy of MO: 783 occ -3.850404e-01 -1.047757e+01 Energy of MO: 784 occ -3.845800e-01 -1.046504e+01 Energy of MO: 785 occ -3.826313e-01 -1.041201e+01 Energy of MO: 786 occ -3.821478e-01 -1.039885e+01 Energy of MO: 787 occ -3.810781e-01 -1.036975e+01 Energy of MO: 788 occ -3.784071e-01 -1.029706e+01 Energy of MO: 789 occ -3.779354e-01 -1.028423e+01 Energy of MO: 790 occ -3.771312e-01 -1.026234e+01 Energy of MO: 791 occ -3.758611e-01 -1.022778e+01 Energy of MO: 792 occ -3.753151e-01 -1.021293e+01 Energy of MO: 793 occ -3.752516e-01 -1.021120e+01 Energy of MO: 794 occ -3.748425e-01 -1.020007e+01 Energy of MO: 795 occ -3.739771e-01 -1.017652e+01 Energy of MO: 796 occ -3.724143e-01 -1.013399e+01 Energy of MO: 797 occ -3.717821e-01 -1.011679e+01 Energy of MO: 798 occ -3.716732e-01 -1.011382e+01 Energy of MO: 799 occ -3.683808e-01 -1.002423e+01 Energy of MO: 800 occ -3.681716e-01 -1.001854e+01 Energy of MO: 801 occ -3.678200e-01 -1.000897e+01 Energy of MO: 802 occ -3.677186e-01 -1.000621e+01 Energy of MO: 803 occ -3.675582e-01 -1.000185e+01 Energy of MO: 804 occ -3.656650e-01 -9.950330e+00 Energy of MO: 805 occ -3.638770e-01 -9.901676e+00 Energy of MO: 806 occ -3.637720e-01 -9.898820e+00 Energy of MO: 807 occ -3.615546e-01 -9.838481e+00 Energy of MO: 808 occ -3.611531e-01 -9.827555e+00 Energy of MO: 809 occ -3.595603e-01 -9.784211e+00 Energy of MO: 810 occ -3.592917e-01 -9.776904e+00 Energy of MO: 811 occ -3.587047e-01 -9.760929e+00 Energy of MO: 812 occ -3.584230e-01 -9.753263e+00 Energy of MO: 813 occ -3.551613e-01 -9.664507e+00 Energy of MO: 814 occ -3.539628e-01 -9.631895e+00 Energy of MO: 815 occ -3.525484e-01 -9.593407e+00 Energy of MO: 816 occ -3.523168e-01 -9.587103e+00 Energy of MO: 817 occ -3.520140e-01 -9.578864e+00 Energy of MO: 818 occ -3.517039e-01 -9.570427e+00 Energy of MO: 819 occ -3.511191e-01 -9.554512e+00 Energy of MO: 820 occ -3.508614e-01 -9.547500e+00 Energy of MO: 821 occ -3.500216e-01 -9.524648e+00 Energy of MO: 822 occ -3.493661e-01 -9.506811e+00 Energy of MO: 823 occ -3.491724e-01 -9.501540e+00 Energy of MO: 824 occ -3.483762e-01 -9.479876e+00 Energy of MO: 825 occ -3.480470e-01 -9.470918e+00 Energy of MO: 826 occ -3.475195e-01 -9.456563e+00 Energy of MO: 827 occ -3.470590e-01 -9.444032e+00 Energy of MO: 828 occ -3.461414e-01 -9.419063e+00 Energy of MO: 829 occ -3.460340e-01 -9.416139e+00 Energy of MO: 830 occ -3.456631e-01 -9.406046e+00 Energy of MO: 831 occ -3.437650e-01 -9.354395e+00 Energy of MO: 832 occ -3.435071e-01 -9.347378e+00 Energy of MO: 833 occ -3.430680e-01 -9.335430e+00 Energy of MO: 834 occ -3.421478e-01 -9.310389e+00 Energy of MO: 835 occ -3.413656e-01 -9.289104e+00 Energy of MO: 836 occ -3.390870e-01 -9.227101e+00 Energy of MO: 837 occ -3.387554e-01 -9.218078e+00 Energy of MO: 838 occ -3.346251e-01 -9.105686e+00 Energy of MO: 839 occ -3.344119e-01 -9.099884e+00 Energy of MO: 840 occ -3.338109e-01 -9.083529e+00 Energy of MO: 841 occ -3.324110e-01 -9.045437e+00 Energy of MO: 842 occ -3.312328e-01 -9.013374e+00 Energy of MO: 843 occ -3.305594e-01 -8.995050e+00 Energy of MO: 844 occ -3.289446e-01 -8.951110e+00 Energy of MO: 845 occ -3.203396e-01 -8.716953e+00 Energy of MO: 846 occ -3.199650e-01 -8.706761e+00 Energy of MO: 847 occ -3.166296e-01 -8.616000e+00 Energy of MO: 848 occ -3.129702e-01 -8.516420e+00 Energy of MO: 849 occ -3.109641e-01 -8.461831e+00 Energy of MO: 850 occ -3.072986e-01 -8.362086e+00 Energy of MO: 851 occ -3.063436e-01 -8.336101e+00 Energy of MO: 852 occ -3.049172e-01 -8.297286e+00 Energy of MO: 853 occ -2.977080e-01 -8.101112e+00 Energy of MO: 854 occ -2.958386e-01 -8.050243e+00 Energy of MO: 855 occ -2.952263e-01 -8.033580e+00 Energy of MO: 856 occ -2.928111e-01 -7.967860e+00 Energy of MO: 857 occ -2.907436e-01 -7.911599e+00 Energy of MO: 858 occ -2.848166e-01 -7.750317e+00 Energy of MO: 859 occ -2.842457e-01 -7.734781e+00 Energy of MO: 860 occ -2.756518e-01 -7.500926e+00 Energy of MO: 861 occ -2.743684e-01 -7.466004e+00 Energy of MO: 862 occ -2.619351e-01 -7.127674e+00 Energy of MO: 863 occ -2.616942e-01 -7.121119e+00 Energy of MO: 864 unocc -1.269346e-01 -3.454093e+00 Energy of MO: 865 unocc -1.269033e-01 -3.453243e+00 Energy of MO: 866 unocc -1.120372e-01 -3.048711e+00 Energy of MO: 867 unocc -1.115424e-01 -3.035246e+00 Energy of MO: 868 unocc -1.060520e-01 -2.885845e+00 Energy of MO: 869 unocc -1.058996e-01 -2.881698e+00 Energy of MO: 870 unocc -9.644431e-02 -2.624404e+00 Energy of MO: 871 unocc -9.513599e-02 -2.588803e+00 Energy of MO: 872 unocc -9.353512e-02 -2.545241e+00 Energy of MO: 873 unocc -9.345423e-02 -2.543039e+00 Energy of MO: 874 unocc -8.071662e-02 -2.196429e+00 Energy of MO: 875 unocc -8.004992e-02 -2.178287e+00 Energy of MO: 876 unocc -7.966960e-02 -2.167937e+00 Energy of MO: 877 unocc -7.808235e-02 -2.124746e+00 Energy of MO: 878 unocc -6.759776e-02 -1.839443e+00 Energy of MO: 879 unocc -6.733029e-02 -1.832165e+00 Energy of MO: 880 unocc -6.414959e-02 -1.745613e+00 Energy of MO: 881 unocc -6.393090e-02 -1.739662e+00 Energy of MO: 882 unocc -6.368162e-02 -1.732879e+00 Energy of MO: 883 unocc -6.228301e-02 -1.694821e+00 Energy of MO: 884 unocc -6.096664e-02 -1.659000e+00 Energy of MO: 885 unocc -5.742389e-02 -1.562596e+00 Energy of MO: 886 unocc -5.731314e-02 -1.559582e+00 Energy of MO: 887 unocc -5.617309e-02 -1.528560e+00 Energy of MO: 888 unocc -5.599122e-02 -1.523611e+00 Energy of MO: 889 unocc -5.510664e-02 -1.499540e+00 Energy of MO: 890 unocc -5.063033e-02 -1.377732e+00 Energy of MO: 891 unocc -5.037959e-02 -1.370910e+00 Energy of MO: 892 unocc -4.916371e-02 -1.337823e+00 Energy of MO: 893 unocc -4.906554e-02 -1.335152e+00 Energy of MO: 894 unocc -4.818511e-02 -1.311194e+00 Energy of MO: 895 unocc -4.688571e-02 -1.275835e+00 Energy of MO: 896 unocc -4.629294e-02 -1.259705e+00 Energy of MO: 897 unocc -4.579678e-02 -1.246204e+00 Energy of MO: 898 unocc -4.564428e-02 -1.242054e+00 Energy of MO: 899 unocc -4.523262e-02 -1.230852e+00 Energy of MO: 900 unocc -4.364146e-02 -1.187554e+00 Energy of MO: 901 unocc -3.948646e-02 -1.074490e+00 Energy of MO: 902 unocc -3.940238e-02 -1.072202e+00 Energy of MO: 903 unocc -3.909196e-02 -1.063755e+00 Energy of MO: 904 unocc -3.897776e-02 -1.060647e+00 Energy of MO: 905 unocc -3.874907e-02 -1.054424e+00 Energy of MO: 906 unocc -3.868910e-02 -1.052792e+00 Energy of MO: 907 unocc -3.861046e-02 -1.050652e+00 Energy of MO: 908 unocc -3.853254e-02 -1.048532e+00 Energy of MO: 909 unocc -3.471558e-02 -9.446664e-01 Energy of MO: 910 unocc -3.449696e-02 -9.387175e-01 Energy of MO: 911 unocc -3.367698e-02 -9.164046e-01 Energy of MO: 912 unocc -3.339565e-02 -9.087491e-01 Energy of MO: 913 unocc -3.330240e-02 -9.062116e-01 Energy of MO: 914 unocc -3.326066e-02 -9.050760e-01 Energy of MO: 915 unocc -3.282217e-02 -8.931439e-01 Energy of MO: 916 unocc -3.085053e-02 -8.394923e-01 Energy of MO: 917 unocc -3.050338e-02 -8.300458e-01 Energy of MO: 918 unocc -3.022058e-02 -8.223505e-01 Energy of MO: 919 unocc -2.930061e-02 -7.973166e-01 Energy of MO: 920 unocc -2.920926e-02 -7.948309e-01 Energy of MO: 921 unocc -2.884447e-02 -7.849043e-01 Energy of MO: 922 unocc -2.826389e-02 -7.691058e-01 Energy of MO: 923 unocc -2.776238e-02 -7.554590e-01 Energy of MO: 924 unocc -2.751369e-02 -7.486917e-01 Energy of MO: 925 unocc -2.732715e-02 -7.436156e-01 Energy of MO: 926 unocc -2.691455e-02 -7.323880e-01 Energy of MO: 927 unocc -2.645236e-02 -7.198111e-01 Energy of MO: 928 unocc -2.454338e-02 -6.678647e-01 Energy of MO: 929 unocc -2.425722e-02 -6.600777e-01 Energy of MO: 930 unocc -2.240213e-02 -6.095979e-01 Energy of MO: 931 unocc -2.218031e-02 -6.035618e-01 Energy of MO: 932 unocc -1.980434e-02 -5.389078e-01 Energy of MO: 933 unocc -1.968267e-02 -5.355969e-01 Energy of MO: 934 unocc -1.894551e-02 -5.155376e-01 Energy of MO: 935 unocc -1.854814e-02 -5.047246e-01 Energy of MO: 936 unocc -1.690984e-02 -4.601437e-01 Energy of MO: 937 unocc -1.583496e-02 -4.308946e-01 Energy of MO: 938 unocc -1.551900e-02 -4.222969e-01 Energy of MO: 939 unocc -1.375607e-02 -3.743246e-01 Energy of MO: 940 unocc -1.353287e-02 -3.682512e-01 Energy of MO: 941 unocc -1.313307e-02 -3.573718e-01 Energy of MO: 942 unocc -1.266855e-02 -3.447316e-01 Energy of MO: 943 unocc -1.236162e-02 -3.363796e-01 Energy of MO: 944 unocc -1.083675e-02 -2.948853e-01 Energy of MO: 945 unocc -1.036660e-02 -2.820919e-01 Energy of MO: 946 unocc -1.019400e-02 -2.773950e-01 Energy of MO: 947 unocc -8.498313e-03 -2.312527e-01 Energy of MO: 948 unocc -7.861629e-03 -2.139275e-01 Energy of MO: 949 unocc -7.411210e-03 -2.016709e-01 Energy of MO: 950 unocc -5.626224e-03 -1.530986e-01 Energy of MO: 951 unocc -5.558437e-03 -1.512540e-01 Energy of MO: 952 unocc -5.497861e-03 -1.496056e-01 Energy of MO: 953 unocc -3.038067e-03 -8.267067e-02 Energy of MO: 954 unocc -2.264080e-03 -6.160925e-02 Energy of MO: 955 unocc -1.319492e-03 -3.590549e-02 Energy of MO: 956 unocc -3.776847e-04 -1.027741e-02 Energy of MO: 957 unocc -8.463655e-05 -2.303096e-03 Energy of MO: 958 unocc 2.523008e-04 6.865509e-03 Energy of MO: 959 unocc 1.076868e-03 2.930331e-02 Energy of MO: 960 unocc 1.154168e-03 3.140675e-02 Energy of MO: 961 unocc 1.271548e-03 3.460085e-02 Energy of MO: 962 unocc 2.669215e-03 7.263363e-02 Energy of MO: 963 unocc 2.852289e-03 7.761534e-02 Energy of MO: 964 unocc 5.314791e-03 1.446240e-01 Energy of MO: 965 unocc 5.430571e-03 1.477745e-01 Energy of MO: 966 unocc 6.712461e-03 1.826568e-01 Energy of MO: 967 unocc 7.144228e-03 1.944059e-01 Energy of MO: 968 unocc 7.175049e-03 1.952446e-01 Energy of MO: 969 unocc 7.716710e-03 2.099840e-01 Energy of MO: 970 unocc 8.019475e-03 2.182228e-01 Energy of MO: 971 unocc 8.179874e-03 2.225875e-01 Energy of MO: 972 unocc 8.270013e-03 2.250403e-01 Energy of MO: 973 unocc 9.579129e-03 2.606635e-01 Energy of MO: 974 unocc 9.845759e-03 2.679189e-01 Energy of MO: 975 unocc 1.103186e-02 3.001947e-01 Energy of MO: 976 unocc 1.210152e-02 3.293018e-01 Energy of MO: 977 unocc 1.224767e-02 3.332788e-01 Energy of MO: 978 unocc 1.265535e-02 3.443723e-01 Energy of MO: 979 unocc 1.309407e-02 3.563106e-01 Energy of MO: 980 unocc 1.326347e-02 3.609203e-01 Energy of MO: 981 unocc 1.407478e-02 3.829972e-01 Energy of MO: 982 unocc 1.562871e-02 4.252823e-01 Energy of MO: 983 unocc 1.586511e-02 4.317151e-01 Energy of MO: 984 unocc 1.611305e-02 4.384619e-01 Energy of MO: 985 unocc 1.736107e-02 4.724225e-01 Energy of MO: 986 unocc 1.833210e-02 4.988458e-01 Energy of MO: 987 unocc 1.857454e-02 5.054431e-01 Energy of MO: 988 unocc 2.091688e-02 5.691818e-01 Energy of MO: 989 unocc 2.133160e-02 5.804669e-01 Energy of MO: 990 unocc 2.215547e-02 6.028859e-01 Energy of MO: 991 unocc 2.244112e-02 6.106588e-01 Energy of MO: 992 unocc 2.307038e-02 6.277820e-01 Energy of MO: 993 unocc 2.321144e-02 6.316205e-01 Energy of MO: 994 unocc 2.336301e-02 6.357449e-01 Energy of MO: 995 unocc 2.351461e-02 6.398703e-01 Energy of MO: 996 unocc 2.406955e-02 6.549709e-01 Energy of MO: 997 unocc 2.419367e-02 6.583487e-01 Energy of MO: 998 unocc 2.456183e-02 6.683669e-01 Energy of MO: 999 unocc 2.473563e-02 6.730963e-01 Energy of MO: 1000 unocc 2.526194e-02 6.874178e-01 Energy of MO: 1001 unocc 2.567262e-02 6.985930e-01 Energy of MO: 1002 unocc 2.577798e-02 7.014602e-01 Energy of MO: 1003 unocc 2.719702e-02 7.400745e-01 Energy of MO: 1004 unocc 2.740052e-02 7.456121e-01 Energy of MO: 1005 unocc 2.748906e-02 7.480213e-01 Energy of MO: 1006 unocc 3.012975e-02 8.198787e-01 Energy of MO: 1007 unocc 3.034623e-02 8.257696e-01 Energy of MO: 1008 unocc 3.050749e-02 8.301576e-01 Energy of MO: 1009 unocc 3.059808e-02 8.326227e-01 Energy of MO: 1010 unocc 3.100997e-02 8.438310e-01 Energy of MO: 1011 unocc 3.306789e-02 8.998303e-01 Energy of MO: 1012 unocc 3.355677e-02 9.131335e-01 Energy of MO: 1013 unocc 3.534939e-02 9.619136e-01 Energy of MO: 1014 unocc 3.661602e-02 9.963806e-01 Energy of MO: 1015 unocc 3.715110e-02 1.010941e+00 Energy of MO: 1016 unocc 3.778335e-02 1.028145e+00 Energy of MO: 1017 unocc 3.818513e-02 1.039078e+00 Energy of MO: 1018 unocc 3.884904e-02 1.057145e+00 Energy of MO: 1019 unocc 4.059992e-02 1.104789e+00 Energy of MO: 1020 unocc 4.106114e-02 1.117339e+00 Energy of MO: 1021 unocc 4.259426e-02 1.159058e+00 Energy of MO: 1022 unocc 4.311382e-02 1.173196e+00 Energy of MO: 1023 unocc 4.369291e-02 1.188954e+00 Energy of MO: 1024 unocc 4.380666e-02 1.192050e+00 Energy of MO: 1025 unocc 4.437739e-02 1.207580e+00 Energy of MO: 1026 unocc 4.505257e-02 1.225953e+00 Energy of MO: 1027 unocc 4.667033e-02 1.269974e+00 Energy of MO: 1028 unocc 4.683591e-02 1.274480e+00 Energy of MO: 1029 unocc 4.769869e-02 1.297958e+00 Energy of MO: 1030 unocc 4.824632e-02 1.312860e+00 Energy of MO: 1031 unocc 4.851132e-02 1.320071e+00 Energy of MO: 1032 unocc 4.887173e-02 1.329878e+00 Energy of MO: 1033 unocc 4.938400e-02 1.343818e+00 Energy of MO: 1034 unocc 4.983766e-02 1.356163e+00 Energy of MO: 1035 unocc 5.085402e-02 1.383819e+00 Energy of MO: 1036 unocc 5.161558e-02 1.404543e+00 Energy of MO: 1037 unocc 5.173036e-02 1.407666e+00 Energy of MO: 1038 unocc 5.210625e-02 1.417895e+00 Energy of MO: 1039 unocc 5.235707e-02 1.424720e+00 Energy of MO: 1040 unocc 5.265711e-02 1.432884e+00 Energy of MO: 1041 unocc 5.289495e-02 1.439356e+00 Energy of MO: 1042 unocc 5.302881e-02 1.442999e+00 Energy of MO: 1043 unocc 5.318321e-02 1.447200e+00 Energy of MO: 1044 unocc 5.335751e-02 1.451943e+00 Energy of MO: 1045 unocc 5.346921e-02 1.454983e+00 Energy of MO: 1046 unocc 5.372580e-02 1.461965e+00 Energy of MO: 1047 unocc 5.386997e-02 1.465888e+00 Energy of MO: 1048 unocc 5.434207e-02 1.478735e+00 Energy of MO: 1049 unocc 5.471547e-02 1.488896e+00 Energy of MO: 1050 unocc 5.477203e-02 1.490435e+00 Energy of MO: 1051 unocc 5.580119e-02 1.518440e+00 Energy of MO: 1052 unocc 5.588278e-02 1.520660e+00 Energy of MO: 1053 unocc 5.596370e-02 1.522862e+00 Energy of MO: 1054 unocc 5.607925e-02 1.526006e+00 Energy of MO: 1055 unocc 5.651664e-02 1.537908e+00 Energy of MO: 1056 unocc 5.663964e-02 1.541255e+00 Energy of MO: 1057 unocc 5.719011e-02 1.556235e+00 Energy of MO: 1058 unocc 5.739800e-02 1.561892e+00 Energy of MO: 1059 unocc 5.763204e-02 1.568260e+00 Energy of MO: 1060 unocc 5.769538e-02 1.569984e+00 Energy of MO: 1061 unocc 5.789151e-02 1.575321e+00 Energy of MO: 1062 unocc 5.843856e-02 1.590207e+00 Energy of MO: 1063 unocc 5.858717e-02 1.594251e+00 Energy of MO: 1064 unocc 5.893809e-02 1.603800e+00 Energy of MO: 1065 unocc 5.924602e-02 1.612179e+00 Energy of MO: 1066 unocc 5.932184e-02 1.614242e+00 Energy of MO: 1067 unocc 5.976313e-02 1.626251e+00 Energy of MO: 1068 unocc 6.010572e-02 1.635573e+00 Energy of MO: 1069 unocc 6.173043e-02 1.679784e+00 Energy of MO: 1070 unocc 6.182392e-02 1.682328e+00 Energy of MO: 1071 unocc 6.211361e-02 1.690211e+00 Energy of MO: 1072 unocc 6.229395e-02 1.695118e+00 Energy of MO: 1073 unocc 6.327170e-02 1.721724e+00 Energy of MO: 1074 unocc 6.329320e-02 1.722309e+00 Energy of MO: 1075 unocc 6.362621e-02 1.731371e+00 Energy of MO: 1076 unocc 6.500234e-02 1.768818e+00 Energy of MO: 1077 unocc 6.548323e-02 1.781904e+00 Energy of MO: 1078 unocc 6.578280e-02 1.790055e+00 Energy of MO: 1079 unocc 6.634521e-02 1.805360e+00 Energy of MO: 1080 unocc 6.651761e-02 1.810051e+00 Energy of MO: 1081 unocc 6.780150e-02 1.844988e+00 Energy of MO: 1082 unocc 6.787970e-02 1.847115e+00 Energy of MO: 1083 unocc 6.981487e-02 1.899774e+00 Energy of MO: 1084 unocc 6.984226e-02 1.900520e+00 Energy of MO: 1085 unocc 7.045957e-02 1.917318e+00 Energy of MO: 1086 unocc 7.048006e-02 1.917875e+00 Energy of MO: 1087 unocc 7.222387e-02 1.965327e+00 Energy of MO: 1088 unocc 7.242366e-02 1.970764e+00 Energy of MO: 1089 unocc 7.304753e-02 1.987740e+00 Energy of MO: 1090 unocc 7.307028e-02 1.988359e+00 Energy of MO: 1091 unocc 7.363009e-02 2.003593e+00 Energy of MO: 1092 unocc 7.363516e-02 2.003731e+00 Energy of MO: 1093 unocc 7.519245e-02 2.046107e+00 Energy of MO: 1094 unocc 7.536255e-02 2.050736e+00 Energy of MO: 1095 unocc 7.580027e-02 2.062647e+00 Energy of MO: 1096 unocc 7.592092e-02 2.065930e+00 Energy of MO: 1097 unocc 7.604554e-02 2.069321e+00 Energy of MO: 1098 unocc 7.620067e-02 2.073542e+00 Energy of MO: 1099 unocc 7.637997e-02 2.078421e+00 Energy of MO: 1100 unocc 7.776170e-02 2.116020e+00 Energy of MO: 1101 unocc 7.880562e-02 2.144427e+00 Energy of MO: 1102 unocc 7.885243e-02 2.145701e+00 Energy of MO: 1103 unocc 7.896794e-02 2.148844e+00 Energy of MO: 1104 unocc 7.901281e-02 2.150065e+00 Energy of MO: 1105 unocc 7.909932e-02 2.152419e+00 Energy of MO: 1106 unocc 7.917937e-02 2.154597e+00 Energy of MO: 1107 unocc 7.931718e-02 2.158348e+00 Energy of MO: 1108 unocc 7.936153e-02 2.159554e+00 Energy of MO: 1109 unocc 7.965943e-02 2.167661e+00 Energy of MO: 1110 unocc 7.983276e-02 2.172377e+00 Energy of MO: 1111 unocc 7.986937e-02 2.173373e+00 Energy of MO: 1112 unocc 8.036643e-02 2.186899e+00 Energy of MO: 1113 unocc 8.055699e-02 2.192085e+00 Energy of MO: 1114 unocc 8.126860e-02 2.211449e+00 Energy of MO: 1115 unocc 8.155159e-02 2.219149e+00 Energy of MO: 1116 unocc 8.156986e-02 2.219647e+00 Energy of MO: 1117 unocc 8.179477e-02 2.225767e+00 Energy of MO: 1118 unocc 8.185869e-02 2.227506e+00 Energy of MO: 1119 unocc 8.210762e-02 2.234280e+00 Energy of MO: 1120 unocc 8.216214e-02 2.235764e+00 Energy of MO: 1121 unocc 8.256802e-02 2.246808e+00 Energy of MO: 1122 unocc 8.276278e-02 2.252108e+00 Energy of MO: 1123 unocc 8.307217e-02 2.260527e+00 Energy of MO: 1124 unocc 8.313272e-02 2.262175e+00 Energy of MO: 1125 unocc 8.327530e-02 2.266054e+00 Energy of MO: 1126 unocc 8.331990e-02 2.267268e+00 Energy of MO: 1127 unocc 8.349918e-02 2.272146e+00 Energy of MO: 1128 unocc 8.359112e-02 2.274648e+00 Energy of MO: 1129 unocc 8.364950e-02 2.276237e+00 Energy of MO: 1130 unocc 8.374157e-02 2.278742e+00 Energy of MO: 1131 unocc 8.377582e-02 2.279674e+00 Energy of MO: 1132 unocc 8.385448e-02 2.281815e+00 Energy of MO: 1133 unocc 8.391621e-02 2.283494e+00 Energy of MO: 1134 unocc 8.516216e-02 2.317399e+00 Energy of MO: 1135 unocc 8.544421e-02 2.325074e+00 Energy of MO: 1136 unocc 8.546194e-02 2.325556e+00 Energy of MO: 1137 unocc 8.567716e-02 2.331413e+00 Energy of MO: 1138 unocc 8.574955e-02 2.333383e+00 Energy of MO: 1139 unocc 8.580330e-02 2.334845e+00 Energy of MO: 1140 unocc 8.596271e-02 2.339183e+00 Energy of MO: 1141 unocc 8.607808e-02 2.342323e+00 Energy of MO: 1142 unocc 8.610706e-02 2.343111e+00 Energy of MO: 1143 unocc 8.690281e-02 2.364765e+00 Energy of MO: 1144 unocc 8.696548e-02 2.366470e+00 Energy of MO: 1145 unocc 8.697754e-02 2.366798e+00 Energy of MO: 1146 unocc 8.749274e-02 2.380818e+00 Energy of MO: 1147 unocc 8.752974e-02 2.381825e+00 Energy of MO: 1148 unocc 8.771709e-02 2.386923e+00 Energy of MO: 1149 unocc 8.774987e-02 2.387814e+00 Energy of MO: 1150 unocc 8.795750e-02 2.393464e+00 Energy of MO: 1151 unocc 8.800780e-02 2.394833e+00 Energy of MO: 1152 unocc 8.805979e-02 2.396248e+00 Energy of MO: 1153 unocc 8.808914e-02 2.397047e+00 Energy of MO: 1154 unocc 8.814969e-02 2.398694e+00 Energy of MO: 1155 unocc 8.815792e-02 2.398918e+00 Energy of MO: 1156 unocc 8.829932e-02 2.402766e+00 Energy of MO: 1157 unocc 8.832229e-02 2.403391e+00 Energy of MO: 1158 unocc 8.848389e-02 2.407788e+00 Energy of MO: 1159 unocc 8.876887e-02 2.415543e+00 Energy of MO: 1160 unocc 8.879361e-02 2.416216e+00 Energy of MO: 1161 unocc 8.884747e-02 2.417682e+00 Energy of MO: 1162 unocc 8.892605e-02 2.419820e+00 Energy of MO: 1163 unocc 8.909879e-02 2.424521e+00 Energy of MO: 1164 unocc 8.930976e-02 2.430262e+00 Energy of MO: 1165 unocc 8.940734e-02 2.432917e+00 Energy of MO: 1166 unocc 8.966453e-02 2.439916e+00 Energy of MO: 1167 unocc 8.967989e-02 2.440334e+00 Energy of MO: 1168 unocc 8.971897e-02 2.441397e+00 Energy of MO: 1169 unocc 8.972313e-02 2.441510e+00 Energy of MO: 1170 unocc 9.006499e-02 2.450813e+00 Energy of MO: 1171 unocc 9.017033e-02 2.453679e+00 Energy of MO: 1172 unocc 9.026383e-02 2.456224e+00 Energy of MO: 1173 unocc 9.054877e-02 2.463977e+00 Energy of MO: 1174 unocc 9.061087e-02 2.465667e+00 Energy of MO: 1175 unocc 9.069515e-02 2.467960e+00 Energy of MO: 1176 unocc 9.076688e-02 2.469912e+00 Energy of MO: 1177 unocc 9.101138e-02 2.476566e+00 Energy of MO: 1178 unocc 9.104091e-02 2.477369e+00 Energy of MO: 1179 unocc 9.106684e-02 2.478075e+00 Energy of MO: 1180 unocc 9.130671e-02 2.484602e+00 Energy of MO: 1181 unocc 9.167819e-02 2.494710e+00 Energy of MO: 1182 unocc 9.179855e-02 2.497986e+00 Energy of MO: 1183 unocc 9.180662e-02 2.498205e+00 Energy of MO: 1184 unocc 9.196205e-02 2.502435e+00 Energy of MO: 1185 unocc 9.208084e-02 2.505667e+00 Energy of MO: 1186 unocc 9.220187e-02 2.508961e+00 Energy of MO: 1187 unocc 9.227835e-02 2.511042e+00 Energy of MO: 1188 unocc 9.232298e-02 2.512256e+00 Energy of MO: 1189 unocc 9.259831e-02 2.519748e+00 Energy of MO: 1190 unocc 9.268556e-02 2.522123e+00 Energy of MO: 1191 unocc 9.295916e-02 2.529568e+00 Energy of MO: 1192 unocc 9.317548e-02 2.535454e+00 Energy of MO: 1193 unocc 9.326939e-02 2.538009e+00 Energy of MO: 1194 unocc 9.355620e-02 2.545814e+00 Energy of MO: 1195 unocc 9.359802e-02 2.546952e+00 Energy of MO: 1196 unocc 9.384072e-02 2.553556e+00 Energy of MO: 1197 unocc 9.411920e-02 2.561134e+00 Energy of MO: 1198 unocc 9.436501e-02 2.567823e+00 Energy of MO: 1199 unocc 9.437749e-02 2.568163e+00 Energy of MO: 1200 unocc 9.441874e-02 2.569285e+00 Energy of MO: 1201 unocc 9.488740e-02 2.582038e+00 Energy of MO: 1202 unocc 9.534861e-02 2.594589e+00 Energy of MO: 1203 unocc 9.538874e-02 2.595681e+00 Energy of MO: 1204 unocc 9.543215e-02 2.596862e+00 Energy of MO: 1205 unocc 9.546549e-02 2.597769e+00 Energy of MO: 1206 unocc 9.551390e-02 2.599086e+00 Energy of MO: 1207 unocc 9.568615e-02 2.603773e+00 Energy of MO: 1208 unocc 9.624993e-02 2.619115e+00 Energy of MO: 1209 unocc 9.636326e-02 2.622199e+00 Energy of MO: 1210 unocc 9.661373e-02 2.629014e+00 Energy of MO: 1211 unocc 9.672706e-02 2.632098e+00 Energy of MO: 1212 unocc 9.701851e-02 2.640029e+00 Energy of MO: 1213 unocc 9.708745e-02 2.641905e+00 Energy of MO: 1214 unocc 9.722606e-02 2.645677e+00 Energy of MO: 1215 unocc 9.732740e-02 2.648434e+00 Energy of MO: 1216 unocc 9.753523e-02 2.654090e+00 Energy of MO: 1217 unocc 9.758368e-02 2.655408e+00 Energy of MO: 1218 unocc 9.766065e-02 2.657503e+00 Energy of MO: 1219 unocc 9.790751e-02 2.664220e+00 Energy of MO: 1220 unocc 9.822835e-02 2.672951e+00 Energy of MO: 1221 unocc 9.869653e-02 2.685691e+00 Energy of MO: 1222 unocc 9.888960e-02 2.690944e+00 Energy of MO: 1223 unocc 9.891524e-02 2.691642e+00 Energy of MO: 1224 unocc 9.934447e-02 2.703322e+00 Energy of MO: 1225 unocc 9.948232e-02 2.707073e+00 Energy of MO: 1226 unocc 9.958848e-02 2.709962e+00 Energy of MO: 1227 unocc 1.000250e-01 2.721842e+00 Energy of MO: 1228 unocc 1.000939e-01 2.723715e+00 Energy of MO: 1229 unocc 1.001437e-01 2.725072e+00 Energy of MO: 1230 unocc 1.002699e-01 2.728505e+00 Energy of MO: 1231 unocc 1.004451e-01 2.733271e+00 Energy of MO: 1232 unocc 1.005400e-01 2.735853e+00 Energy of MO: 1233 unocc 1.006510e-01 2.738874e+00 Energy of MO: 1234 unocc 1.009953e-01 2.748243e+00 Energy of MO: 1235 unocc 1.011114e-01 2.751403e+00 Energy of MO: 1236 unocc 1.011729e-01 2.753076e+00 Energy of MO: 1237 unocc 1.012761e-01 2.755886e+00 Energy of MO: 1238 unocc 1.015381e-01 2.763014e+00 Energy of MO: 1239 unocc 1.015944e-01 2.764547e+00 Energy of MO: 1240 unocc 1.017365e-01 2.768414e+00 Energy of MO: 1241 unocc 1.017935e-01 2.769965e+00 Energy of MO: 1242 unocc 1.020225e-01 2.776195e+00 Energy of MO: 1243 unocc 1.020306e-01 2.776417e+00 Energy of MO: 1244 unocc 1.021383e-01 2.779347e+00 Energy of MO: 1245 unocc 1.021762e-01 2.780377e+00 Energy of MO: 1246 unocc 1.028669e-01 2.799173e+00 Energy of MO: 1247 unocc 1.030334e-01 2.803704e+00 Energy of MO: 1248 unocc 1.034107e-01 2.813971e+00 Energy of MO: 1249 unocc 1.036626e-01 2.820827e+00 Energy of MO: 1250 unocc 1.038393e-01 2.825633e+00 Energy of MO: 1251 unocc 1.041337e-01 2.833645e+00 Energy of MO: 1252 unocc 1.045965e-01 2.846240e+00 Energy of MO: 1253 unocc 1.046219e-01 2.846929e+00 Energy of MO: 1254 unocc 1.047440e-01 2.850253e+00 Energy of MO: 1255 unocc 1.049852e-01 2.856817e+00 Energy of MO: 1256 unocc 1.055074e-01 2.871026e+00 Energy of MO: 1257 unocc 1.059642e-01 2.883455e+00 Energy of MO: 1258 unocc 1.062614e-01 2.891543e+00 Energy of MO: 1259 unocc 1.063008e-01 2.892615e+00 Energy of MO: 1260 unocc 1.067274e-01 2.904224e+00 Energy of MO: 1261 unocc 1.069535e-01 2.910377e+00 Energy of MO: 1262 unocc 1.071184e-01 2.914863e+00 Energy of MO: 1263 unocc 1.076477e-01 2.929267e+00 Energy of MO: 1264 unocc 1.087000e-01 2.957901e+00 Energy of MO: 1265 unocc 1.088157e-01 2.961049e+00 Energy of MO: 1266 unocc 1.088518e-01 2.962033e+00 Energy of MO: 1267 unocc 1.096118e-01 2.982713e+00 Energy of MO: 1268 unocc 1.102451e-01 2.999946e+00 Energy of MO: 1269 unocc 1.105329e-01 3.007777e+00 Energy of MO: 1270 unocc 1.106204e-01 3.010160e+00 Energy of MO: 1271 unocc 1.114172e-01 3.031841e+00 Energy of MO: 1272 unocc 1.118265e-01 3.042978e+00 Energy of MO: 1273 unocc 1.120518e-01 3.049108e+00 Energy of MO: 1274 unocc 1.122015e-01 3.053182e+00 Energy of MO: 1275 unocc 1.123377e-01 3.056887e+00 Energy of MO: 1276 unocc 1.131066e-01 3.077811e+00 Energy of MO: 1277 unocc 1.131715e-01 3.079577e+00 Energy of MO: 1278 unocc 1.137720e-01 3.095920e+00 Energy of MO: 1279 unocc 1.139657e-01 3.101190e+00 Energy of MO: 1280 unocc 1.145007e-01 3.115749e+00 Energy of MO: 1281 unocc 1.145298e-01 3.116540e+00 Energy of MO: 1282 unocc 1.150597e-01 3.130960e+00 Energy of MO: 1283 unocc 1.153115e-01 3.137812e+00 Energy of MO: 1284 unocc 1.156295e-01 3.146463e+00 Energy of MO: 1285 unocc 1.167296e-01 3.176400e+00 Energy of MO: 1286 unocc 1.167689e-01 3.177469e+00 Energy of MO: 1287 unocc 1.173743e-01 3.193944e+00 Energy of MO: 1288 unocc 1.176555e-01 3.201594e+00 Energy of MO: 1289 unocc 1.180597e-01 3.212595e+00 Energy of MO: 1290 unocc 1.188031e-01 3.232822e+00 Energy of MO: 1291 unocc 1.191212e-01 3.241480e+00 Energy of MO: 1292 unocc 1.192386e-01 3.244674e+00 Energy of MO: 1293 unocc 1.199982e-01 3.265343e+00 Energy of MO: 1294 unocc 1.208712e-01 3.289099e+00 Energy of MO: 1295 unocc 1.218042e-01 3.314488e+00 Energy of MO: 1296 unocc 1.219295e-01 3.317896e+00 Energy of MO: 1297 unocc 1.228032e-01 3.341672e+00 Energy of MO: 1298 unocc 1.235488e-01 3.361961e+00 Energy of MO: 1299 unocc 1.237138e-01 3.366451e+00 Energy of MO: 1300 unocc 1.239051e-01 3.371658e+00 Energy of MO: 1301 unocc 1.249684e-01 3.400592e+00 Energy of MO: 1302 unocc 1.264396e-01 3.440623e+00 Energy of MO: 1303 unocc 1.264592e-01 3.441158e+00 Energy of MO: 1304 unocc 1.267489e-01 3.449042e+00 Energy of MO: 1305 unocc 1.268480e-01 3.451738e+00 Energy of MO: 1306 unocc 1.269500e-01 3.454512e+00 Energy of MO: 1307 unocc 1.274015e-01 3.466799e+00 Energy of MO: 1308 unocc 1.279117e-01 3.480683e+00 Energy of MO: 1309 unocc 1.280113e-01 3.483391e+00 Energy of MO: 1310 unocc 1.289331e-01 3.508477e+00 Energy of MO: 1311 unocc 1.299633e-01 3.536510e+00 Energy of MO: 1312 unocc 1.300209e-01 3.538076e+00 Energy of MO: 1313 unocc 1.300333e-01 3.538415e+00 Energy of MO: 1314 unocc 1.300903e-01 3.539966e+00 Energy of MO: 1315 unocc 1.307245e-01 3.557222e+00 Energy of MO: 1316 unocc 1.307362e-01 3.557542e+00 Energy of MO: 1317 unocc 1.311094e-01 3.567698e+00 Energy of MO: 1318 unocc 1.323848e-01 3.602404e+00 Energy of MO: 1319 unocc 1.324924e-01 3.605331e+00 Energy of MO: 1320 unocc 1.329608e-01 3.618077e+00 Energy of MO: 1321 unocc 1.331280e-01 3.622627e+00 Energy of MO: 1322 unocc 1.331630e-01 3.623580e+00 Energy of MO: 1323 unocc 1.333444e-01 3.628515e+00 Energy of MO: 1324 unocc 1.333670e-01 3.629131e+00 Energy of MO: 1325 unocc 1.337176e-01 3.638671e+00 Energy of MO: 1326 unocc 1.337515e-01 3.639592e+00 Energy of MO: 1327 unocc 1.343493e-01 3.655859e+00 Energy of MO: 1328 unocc 1.350206e-01 3.674127e+00 Energy of MO: 1329 unocc 1.353206e-01 3.682289e+00 Energy of MO: 1330 unocc 1.353761e-01 3.683799e+00 Energy of MO: 1331 unocc 1.354898e-01 3.686894e+00 Energy of MO: 1332 unocc 1.355126e-01 3.687516e+00 Energy of MO: 1333 unocc 1.358008e-01 3.695356e+00 Energy of MO: 1334 unocc 1.362655e-01 3.708003e+00 Energy of MO: 1335 unocc 1.366500e-01 3.718465e+00 Energy of MO: 1336 unocc 1.366680e-01 3.718955e+00 Energy of MO: 1337 unocc 1.367524e-01 3.721252e+00 Energy of MO: 1338 unocc 1.371041e-01 3.730823e+00 Energy of MO: 1339 unocc 1.373501e-01 3.737515e+00 Energy of MO: 1340 unocc 1.373954e-01 3.738748e+00 Energy of MO: 1341 unocc 1.375280e-01 3.742358e+00 Energy of MO: 1342 unocc 1.375387e-01 3.742649e+00 Energy of MO: 1343 unocc 1.376702e-01 3.746227e+00 Energy of MO: 1344 unocc 1.379286e-01 3.753259e+00 Energy of MO: 1345 unocc 1.379809e-01 3.754681e+00 Energy of MO: 1346 unocc 1.380683e-01 3.757061e+00 Energy of MO: 1347 unocc 1.383783e-01 3.765496e+00 Energy of MO: 1348 unocc 1.384691e-01 3.767966e+00 Energy of MO: 1349 unocc 1.385491e-01 3.770144e+00 Energy of MO: 1350 unocc 1.386044e-01 3.771647e+00 Energy of MO: 1351 unocc 1.386594e-01 3.773144e+00 Energy of MO: 1352 unocc 1.387303e-01 3.775073e+00 Energy of MO: 1353 unocc 1.387913e-01 3.776734e+00 Energy of MO: 1354 unocc 1.389159e-01 3.780125e+00 Energy of MO: 1355 unocc 1.389917e-01 3.782188e+00 Energy of MO: 1356 unocc 1.390504e-01 3.783785e+00 Energy of MO: 1357 unocc 1.392884e-01 3.790261e+00 Energy of MO: 1358 unocc 1.392987e-01 3.790541e+00 Energy of MO: 1359 unocc 1.393221e-01 3.791179e+00 Energy of MO: 1360 unocc 1.394197e-01 3.793833e+00 Energy of MO: 1361 unocc 1.397690e-01 3.803339e+00 Energy of MO: 1362 unocc 1.399341e-01 3.807831e+00 Energy of MO: 1363 unocc 1.400721e-01 3.811586e+00 Energy of MO: 1364 unocc 1.401283e-01 3.813117e+00 Energy of MO: 1365 unocc 1.401910e-01 3.814821e+00 Energy of MO: 1366 unocc 1.403083e-01 3.818015e+00 Energy of MO: 1367 unocc 1.406175e-01 3.826427e+00 Energy of MO: 1368 unocc 1.406575e-01 3.827517e+00 Energy of MO: 1369 unocc 1.407309e-01 3.829514e+00 Energy of MO: 1370 unocc 1.408279e-01 3.832152e+00 Energy of MO: 1371 unocc 1.409126e-01 3.834456e+00 Energy of MO: 1372 unocc 1.409437e-01 3.835305e+00 Energy of MO: 1373 unocc 1.410592e-01 3.838448e+00 Energy of MO: 1374 unocc 1.411079e-01 3.839772e+00 Energy of MO: 1375 unocc 1.413285e-01 3.845774e+00 Energy of MO: 1376 unocc 1.414151e-01 3.848131e+00 Energy of MO: 1377 unocc 1.414266e-01 3.848444e+00 Energy of MO: 1378 unocc 1.415424e-01 3.851594e+00 Energy of MO: 1379 unocc 1.416501e-01 3.854525e+00 Energy of MO: 1380 unocc 1.419048e-01 3.861457e+00 Energy of MO: 1381 unocc 1.420010e-01 3.864074e+00 Energy of MO: 1382 unocc 1.420303e-01 3.864873e+00 Energy of MO: 1383 unocc 1.420600e-01 3.865679e+00 Energy of MO: 1384 unocc 1.422267e-01 3.870216e+00 Energy of MO: 1385 unocc 1.426944e-01 3.882943e+00 Energy of MO: 1386 unocc 1.427100e-01 3.883368e+00 Energy of MO: 1387 unocc 1.427927e-01 3.885617e+00 Energy of MO: 1388 unocc 1.428622e-01 3.887509e+00 Energy of MO: 1389 unocc 1.429319e-01 3.889407e+00 Energy of MO: 1390 unocc 1.430488e-01 3.892587e+00 Energy of MO: 1391 unocc 1.431004e-01 3.893992e+00 Energy of MO: 1392 unocc 1.431450e-01 3.895206e+00 Energy of MO: 1393 unocc 1.435924e-01 3.907380e+00 Energy of MO: 1394 unocc 1.436368e-01 3.908587e+00 Energy of MO: 1395 unocc 1.436993e-01 3.910287e+00 Energy of MO: 1396 unocc 1.437379e-01 3.911338e+00 Energy of MO: 1397 unocc 1.439344e-01 3.916686e+00 Energy of MO: 1398 unocc 1.441359e-01 3.922168e+00 Energy of MO: 1399 unocc 1.441748e-01 3.923227e+00 Energy of MO: 1400 unocc 1.445489e-01 3.933408e+00 Energy of MO: 1401 unocc 1.445986e-01 3.934759e+00 Energy of MO: 1402 unocc 1.447214e-01 3.938101e+00 Energy of MO: 1403 unocc 1.447283e-01 3.938289e+00 Energy of MO: 1404 unocc 1.448680e-01 3.942091e+00 Energy of MO: 1405 unocc 1.449716e-01 3.944910e+00 Energy of MO: 1406 unocc 1.450606e-01 3.947332e+00 Energy of MO: 1407 unocc 1.451388e-01 3.949461e+00 Energy of MO: 1408 unocc 1.452174e-01 3.951599e+00 Energy of MO: 1409 unocc 1.452342e-01 3.952056e+00 Energy of MO: 1410 unocc 1.454311e-01 3.957414e+00 Energy of MO: 1411 unocc 1.457761e-01 3.966800e+00 Energy of MO: 1412 unocc 1.458412e-01 3.968573e+00 Energy of MO: 1413 unocc 1.459628e-01 3.971883e+00 Energy of MO: 1414 unocc 1.460303e-01 3.973717e+00 Energy of MO: 1415 unocc 1.462173e-01 3.978807e+00 Energy of MO: 1416 unocc 1.462580e-01 3.979915e+00 Energy of MO: 1417 unocc 1.463783e-01 3.983188e+00 Energy of MO: 1418 unocc 1.464421e-01 3.984925e+00 Energy of MO: 1419 unocc 1.469517e-01 3.998791e+00 Energy of MO: 1420 unocc 1.470894e-01 4.002538e+00 Energy of MO: 1421 unocc 1.471167e-01 4.003280e+00 Energy of MO: 1422 unocc 1.476236e-01 4.017075e+00 Energy of MO: 1423 unocc 1.478281e-01 4.022640e+00 Energy of MO: 1424 unocc 1.478352e-01 4.022834e+00 Energy of MO: 1425 unocc 1.478692e-01 4.023757e+00 Energy of MO: 1426 unocc 1.480010e-01 4.027345e+00 Energy of MO: 1427 unocc 1.483443e-01 4.036685e+00 Energy of MO: 1428 unocc 1.487417e-01 4.047499e+00 Energy of MO: 1429 unocc 1.489995e-01 4.054516e+00 Energy of MO: 1430 unocc 1.490490e-01 4.055863e+00 Energy of MO: 1431 unocc 1.490700e-01 4.056434e+00 Energy of MO: 1432 unocc 1.492735e-01 4.061971e+00 Energy of MO: 1433 unocc 1.493319e-01 4.063561e+00 Energy of MO: 1434 unocc 1.493955e-01 4.065292e+00 Energy of MO: 1435 unocc 1.494278e-01 4.066171e+00 Energy of MO: 1436 unocc 1.495826e-01 4.070382e+00 Energy of MO: 1437 unocc 1.495978e-01 4.070796e+00 Energy of MO: 1438 unocc 1.499411e-01 4.080138e+00 Energy of MO: 1439 unocc 1.500021e-01 4.081797e+00 Energy of MO: 1440 unocc 1.500701e-01 4.083647e+00 Energy of MO: 1441 unocc 1.500812e-01 4.083951e+00 Energy of MO: 1442 unocc 1.502279e-01 4.087943e+00 Energy of MO: 1443 unocc 1.502310e-01 4.088025e+00 Energy of MO: 1444 unocc 1.505501e-01 4.096710e+00 Energy of MO: 1445 unocc 1.508032e-01 4.103598e+00 Energy of MO: 1446 unocc 1.509406e-01 4.107336e+00 Energy of MO: 1447 unocc 1.510536e-01 4.110410e+00 Energy of MO: 1448 unocc 1.510804e-01 4.111141e+00 Energy of MO: 1449 unocc 1.511834e-01 4.113942e+00 Energy of MO: 1450 unocc 1.512888e-01 4.116812e+00 Energy of MO: 1451 unocc 1.514415e-01 4.120966e+00 Energy of MO: 1452 unocc 1.525323e-01 4.150648e+00 Energy of MO: 1453 unocc 1.527081e-01 4.155432e+00 Energy of MO: 1454 unocc 1.528432e-01 4.159108e+00 Energy of MO: 1455 unocc 1.531180e-01 4.166587e+00 Energy of MO: 1456 unocc 1.532288e-01 4.169601e+00 Energy of MO: 1457 unocc 1.534201e-01 4.174807e+00 Energy of MO: 1458 unocc 1.534648e-01 4.176024e+00 Energy of MO: 1459 unocc 1.536901e-01 4.182155e+00 Energy of MO: 1460 unocc 1.543258e-01 4.199452e+00 Energy of MO: 1461 unocc 1.543428e-01 4.199914e+00 Energy of MO: 1462 unocc 1.544718e-01 4.203426e+00 Energy of MO: 1463 unocc 1.548246e-01 4.213026e+00 Energy of MO: 1464 unocc 1.550976e-01 4.220454e+00 Energy of MO: 1465 unocc 1.551187e-01 4.221028e+00 Energy of MO: 1466 unocc 1.553519e-01 4.227375e+00 Energy of MO: 1467 unocc 1.557304e-01 4.237675e+00 Energy of MO: 1468 unocc 1.561066e-01 4.247910e+00 Energy of MO: 1469 unocc 1.565200e-01 4.259161e+00 Energy of MO: 1470 unocc 1.566085e-01 4.261568e+00 Energy of MO: 1471 unocc 1.566248e-01 4.262011e+00 Energy of MO: 1472 unocc 1.568214e-01 4.267361e+00 Energy of MO: 1473 unocc 1.571659e-01 4.276736e+00 Energy of MO: 1474 unocc 1.572058e-01 4.277823e+00 Energy of MO: 1475 unocc 1.573006e-01 4.280402e+00 Energy of MO: 1476 unocc 1.577534e-01 4.292723e+00 Energy of MO: 1477 unocc 1.581749e-01 4.304192e+00 Energy of MO: 1478 unocc 1.584961e-01 4.312933e+00 Energy of MO: 1479 unocc 1.588327e-01 4.322091e+00 Energy of MO: 1480 unocc 1.590026e-01 4.326716e+00 Energy of MO: 1481 unocc 1.591658e-01 4.331158e+00 Energy of MO: 1482 unocc 1.594535e-01 4.338985e+00 Energy of MO: 1483 unocc 1.595608e-01 4.341904e+00 Energy of MO: 1484 unocc 1.596778e-01 4.345088e+00 Energy of MO: 1485 unocc 1.601234e-01 4.357213e+00 Energy of MO: 1486 unocc 1.606366e-01 4.371179e+00 Energy of MO: 1487 unocc 1.608047e-01 4.375755e+00 Energy of MO: 1488 unocc 1.609993e-01 4.381049e+00 Energy of MO: 1489 unocc 1.610565e-01 4.382606e+00 Energy of MO: 1490 unocc 1.612381e-01 4.387547e+00 Energy of MO: 1491 unocc 1.613571e-01 4.390784e+00 Energy of MO: 1492 unocc 1.616191e-01 4.397915e+00 Energy of MO: 1493 unocc 1.617052e-01 4.400258e+00 Energy of MO: 1494 unocc 1.618394e-01 4.403910e+00 Energy of MO: 1495 unocc 1.621239e-01 4.411652e+00 Energy of MO: 1496 unocc 1.622362e-01 4.414706e+00 Energy of MO: 1497 unocc 1.626581e-01 4.426188e+00 Energy of MO: 1498 unocc 1.628444e-01 4.431257e+00 Energy of MO: 1499 unocc 1.629381e-01 4.433805e+00 Energy of MO: 1500 unocc 1.633916e-01 4.446148e+00 Energy of MO: 1501 unocc 1.635156e-01 4.449521e+00 Energy of MO: 1502 unocc 1.635552e-01 4.450598e+00 Energy of MO: 1503 unocc 1.637103e-01 4.454820e+00 Energy of MO: 1504 unocc 1.640843e-01 4.464996e+00 Energy of MO: 1505 unocc 1.643213e-01 4.471445e+00 Energy of MO: 1506 unocc 1.644545e-01 4.475071e+00 Energy of MO: 1507 unocc 1.650545e-01 4.491398e+00 Energy of MO: 1508 unocc 1.651911e-01 4.495114e+00 Energy of MO: 1509 unocc 1.654903e-01 4.503255e+00 Energy of MO: 1510 unocc 1.657639e-01 4.510703e+00 Energy of MO: 1511 unocc 1.657950e-01 4.511547e+00 Energy of MO: 1512 unocc 1.663133e-01 4.525650e+00 Energy of MO: 1513 unocc 1.663229e-01 4.525911e+00 Energy of MO: 1514 unocc 1.665494e-01 4.532076e+00 Energy of MO: 1515 unocc 1.666143e-01 4.533842e+00 Energy of MO: 1516 unocc 1.669490e-01 4.542950e+00 Energy of MO: 1517 unocc 1.670734e-01 4.546334e+00 Energy of MO: 1518 unocc 1.671679e-01 4.548908e+00 Energy of MO: 1519 unocc 1.674164e-01 4.555668e+00 Energy of MO: 1520 unocc 1.676230e-01 4.561291e+00 Energy of MO: 1521 unocc 1.677026e-01 4.563456e+00 Energy of MO: 1522 unocc 1.677827e-01 4.565637e+00 Energy of MO: 1523 unocc 1.678814e-01 4.568323e+00 Energy of MO: 1524 unocc 1.681258e-01 4.574972e+00 Energy of MO: 1525 unocc 1.686716e-01 4.589825e+00 Energy of MO: 1526 unocc 1.691451e-01 4.602709e+00 Energy of MO: 1527 unocc 1.692930e-01 4.606733e+00 Energy of MO: 1528 unocc 1.693594e-01 4.608540e+00 Energy of MO: 1529 unocc 1.693851e-01 4.609241e+00 Energy of MO: 1530 unocc 1.699577e-01 4.624821e+00 Energy of MO: 1531 unocc 1.700383e-01 4.627014e+00 Energy of MO: 1532 unocc 1.704177e-01 4.637340e+00 Energy of MO: 1533 unocc 1.710463e-01 4.654443e+00 Energy of MO: 1534 unocc 1.711172e-01 4.656373e+00 Energy of MO: 1535 unocc 1.712556e-01 4.660139e+00 Energy of MO: 1536 unocc 1.714087e-01 4.664305e+00 Energy of MO: 1537 unocc 1.715553e-01 4.668293e+00 Energy of MO: 1538 unocc 1.716856e-01 4.671841e+00 Energy of MO: 1539 unocc 1.721799e-01 4.685291e+00 Energy of MO: 1540 unocc 1.722482e-01 4.687151e+00 Energy of MO: 1541 unocc 1.733095e-01 4.716030e+00 Energy of MO: 1542 unocc 1.733649e-01 4.717536e+00 Energy of MO: 1543 unocc 1.734927e-01 4.721014e+00 Energy of MO: 1544 unocc 1.736795e-01 4.726099e+00 Energy of MO: 1545 unocc 1.740795e-01 4.736982e+00 Energy of MO: 1546 unocc 1.741256e-01 4.738237e+00 Energy of MO: 1547 unocc 1.742039e-01 4.740367e+00 Energy of MO: 1548 unocc 1.744223e-01 4.746309e+00 Energy of MO: 1549 unocc 1.747077e-01 4.754076e+00 Energy of MO: 1550 unocc 1.751854e-01 4.767074e+00 Energy of MO: 1551 unocc 1.753121e-01 4.770523e+00 Energy of MO: 1552 unocc 1.754095e-01 4.773173e+00 Energy of MO: 1553 unocc 1.759494e-01 4.787866e+00 Energy of MO: 1554 unocc 1.762775e-01 4.796795e+00 Energy of MO: 1555 unocc 1.763902e-01 4.799859e+00 Energy of MO: 1556 unocc 1.765776e-01 4.804959e+00 Energy of MO: 1557 unocc 1.766051e-01 4.805707e+00 Energy of MO: 1558 unocc 1.770503e-01 4.817822e+00 Energy of MO: 1559 unocc 1.774902e-01 4.829792e+00 Energy of MO: 1560 unocc 1.781360e-01 4.847367e+00 Energy of MO: 1561 unocc 1.785276e-01 4.858022e+00 Energy of MO: 1562 unocc 1.787047e-01 4.862842e+00 Energy of MO: 1563 unocc 1.788342e-01 4.866366e+00 Energy of MO: 1564 unocc 1.790823e-01 4.873117e+00 Energy of MO: 1565 unocc 1.792800e-01 4.878495e+00 Energy of MO: 1566 unocc 1.803198e-01 4.906790e+00 Energy of MO: 1567 unocc 1.805740e-01 4.913708e+00 Energy of MO: 1568 unocc 1.808914e-01 4.922344e+00 Energy of MO: 1569 unocc 1.817592e-01 4.945959e+00 Energy of MO: 1570 unocc 1.821456e-01 4.956473e+00 Energy of MO: 1571 unocc 1.823987e-01 4.963360e+00 Energy of MO: 1572 unocc 1.827399e-01 4.972647e+00 Energy of MO: 1573 unocc 1.830675e-01 4.981560e+00 Energy of MO: 1574 unocc 1.831041e-01 4.982556e+00 Energy of MO: 1575 unocc 1.832326e-01 4.986052e+00 Energy of MO: 1576 unocc 1.833438e-01 4.989080e+00 Energy of MO: 1577 unocc 1.835023e-01 4.993391e+00 Energy of MO: 1578 unocc 1.844187e-01 5.018330e+00 Energy of MO: 1579 unocc 1.849677e-01 5.033267e+00 Energy of MO: 1580 unocc 1.857031e-01 5.053280e+00 Energy of MO: 1581 unocc 1.859250e-01 5.059317e+00 Energy of MO: 1582 unocc 1.862687e-01 5.068669e+00 Energy of MO: 1583 unocc 1.862858e-01 5.069136e+00 Energy of MO: 1584 unocc 1.865756e-01 5.077020e+00 Energy of MO: 1585 unocc 1.866066e-01 5.077863e+00 Energy of MO: 1586 unocc 1.869688e-01 5.087720e+00 Energy of MO: 1587 unocc 1.873465e-01 5.097998e+00 Energy of MO: 1588 unocc 1.878398e-01 5.111422e+00 Energy of MO: 1589 unocc 1.886335e-01 5.133019e+00 Energy of MO: 1590 unocc 1.888535e-01 5.139008e+00 Energy of MO: 1591 unocc 1.889828e-01 5.142525e+00 Energy of MO: 1592 unocc 1.890285e-01 5.143768e+00 Energy of MO: 1593 unocc 1.895142e-01 5.156985e+00 Energy of MO: 1594 unocc 1.895892e-01 5.159027e+00 Energy of MO: 1595 unocc 1.901571e-01 5.174479e+00 Energy of MO: 1596 unocc 1.903110e-01 5.178668e+00 Energy of MO: 1597 unocc 1.903770e-01 5.180464e+00 Energy of MO: 1598 unocc 1.906291e-01 5.187323e+00 Energy of MO: 1599 unocc 1.909072e-01 5.194890e+00 Energy of MO: 1600 unocc 1.911249e-01 5.200815e+00 Energy of MO: 1601 unocc 1.913209e-01 5.206149e+00 Energy of MO: 1602 unocc 1.914729e-01 5.210284e+00 Energy of MO: 1603 unocc 1.923061e-01 5.232957e+00 Energy of MO: 1604 unocc 1.925555e-01 5.239743e+00 Energy of MO: 1605 unocc 1.926304e-01 5.241782e+00 Energy of MO: 1606 unocc 1.927783e-01 5.245807e+00 Energy of MO: 1607 unocc 1.929393e-01 5.250187e+00 Energy of MO: 1608 unocc 1.929746e-01 5.251149e+00 Energy of MO: 1609 unocc 1.930327e-01 5.252730e+00 Energy of MO: 1610 unocc 1.935233e-01 5.266079e+00 Energy of MO: 1611 unocc 1.936371e-01 5.269177e+00 Energy of MO: 1612 unocc 1.942592e-01 5.286105e+00 Energy of MO: 1613 unocc 1.942858e-01 5.286829e+00 Energy of MO: 1614 unocc 1.946034e-01 5.295472e+00 Energy of MO: 1615 unocc 1.947029e-01 5.298179e+00 Energy of MO: 1616 unocc 1.947269e-01 5.298832e+00 Energy of MO: 1617 unocc 1.949861e-01 5.305883e+00 Energy of MO: 1618 unocc 1.952740e-01 5.313718e+00 Energy of MO: 1619 unocc 1.955759e-01 5.321934e+00 Energy of MO: 1620 unocc 1.956034e-01 5.322683e+00 Energy of MO: 1621 unocc 1.959588e-01 5.332352e+00 Energy of MO: 1622 unocc 1.966898e-01 5.352244e+00 Energy of MO: 1623 unocc 1.968184e-01 5.355743e+00 Energy of MO: 1624 unocc 1.973099e-01 5.369118e+00 Energy of MO: 1625 unocc 1.973891e-01 5.371275e+00 Energy of MO: 1626 unocc 1.981393e-01 5.391688e+00 Energy of MO: 1627 unocc 1.981729e-01 5.392603e+00 Energy of MO: 1628 unocc 1.982158e-01 5.393769e+00 Energy of MO: 1629 unocc 1.983521e-01 5.397478e+00 Energy of MO: 1630 unocc 1.989051e-01 5.412527e+00 Energy of MO: 1631 unocc 1.990447e-01 5.416325e+00 Energy of MO: 1632 unocc 1.997192e-01 5.434679e+00 Energy of MO: 1633 unocc 1.997279e-01 5.434916e+00 Energy of MO: 1634 unocc 1.999362e-01 5.440586e+00 Energy of MO: 1635 unocc 2.000143e-01 5.442710e+00 Energy of MO: 1636 unocc 2.002230e-01 5.448388e+00 Energy of MO: 1637 unocc 2.002608e-01 5.449418e+00 Energy of MO: 1638 unocc 2.009970e-01 5.469451e+00 Energy of MO: 1639 unocc 2.013439e-01 5.478889e+00 Energy of MO: 1640 unocc 2.014600e-01 5.482049e+00 Energy of MO: 1641 unocc 2.015393e-01 5.484208e+00 Energy of MO: 1642 unocc 2.015534e-01 5.484590e+00 Energy of MO: 1643 unocc 2.018006e-01 5.491317e+00 Energy of MO: 1644 unocc 2.019813e-01 5.496236e+00 Energy of MO: 1645 unocc 2.020150e-01 5.497151e+00 Energy of MO: 1646 unocc 2.021026e-01 5.499534e+00 Energy of MO: 1647 unocc 2.021666e-01 5.501278e+00 Energy of MO: 1648 unocc 2.022616e-01 5.503863e+00 Energy of MO: 1649 unocc 2.029375e-01 5.522255e+00 Energy of MO: 1650 unocc 2.031565e-01 5.528215e+00 Energy of MO: 1651 unocc 2.032610e-01 5.531057e+00 Energy of MO: 1652 unocc 2.037095e-01 5.543262e+00 Energy of MO: 1653 unocc 2.041989e-01 5.556578e+00 Energy of MO: 1654 unocc 2.043073e-01 5.559530e+00 Energy of MO: 1655 unocc 2.043298e-01 5.560141e+00 Energy of MO: 1656 unocc 2.045782e-01 5.566902e+00 Energy of MO: 1657 unocc 2.047044e-01 5.570335e+00 Energy of MO: 1658 unocc 2.052488e-01 5.585149e+00 Energy of MO: 1659 unocc 2.053322e-01 5.587419e+00 Energy of MO: 1660 unocc 2.058091e-01 5.600397e+00 Energy of MO: 1661 unocc 2.058689e-01 5.602023e+00 Energy of MO: 1662 unocc 2.069538e-01 5.631544e+00 Energy of MO: 1663 unocc 2.069896e-01 5.632520e+00 Energy of MO: 1664 unocc 2.071544e-01 5.637003e+00 Energy of MO: 1665 unocc 2.072324e-01 5.639127e+00 Energy of MO: 1666 unocc 2.082913e-01 5.667940e+00 Energy of MO: 1667 unocc 2.083051e-01 5.668317e+00 Energy of MO: 1668 unocc 2.084563e-01 5.672430e+00 Energy of MO: 1669 unocc 2.085010e-01 5.673646e+00 Energy of MO: 1670 unocc 2.087028e-01 5.679139e+00 Energy of MO: 1671 unocc 2.087932e-01 5.681597e+00 Energy of MO: 1672 unocc 2.105621e-01 5.729731e+00 Energy of MO: 1673 unocc 2.106087e-01 5.731000e+00 Energy of MO: 1674 unocc 2.106466e-01 5.732030e+00 Energy of MO: 1675 unocc 2.107295e-01 5.734288e+00 Energy of MO: 1676 unocc 2.108923e-01 5.738718e+00 Energy of MO: 1677 unocc 2.109977e-01 5.741585e+00 Energy of MO: 1678 unocc 2.112202e-01 5.747641e+00 Energy of MO: 1679 unocc 2.113909e-01 5.752286e+00 Energy of MO: 1680 unocc 2.120235e-01 5.769500e+00 Energy of MO: 1681 unocc 2.120602e-01 5.770499e+00 Energy of MO: 1682 unocc 2.129663e-01 5.795154e+00 Energy of MO: 1683 unocc 2.129853e-01 5.795670e+00 Energy of MO: 1684 unocc 2.138532e-01 5.819289e+00 Energy of MO: 1685 unocc 2.139085e-01 5.820794e+00 Energy of MO: 1686 unocc 2.150265e-01 5.851216e+00 Energy of MO: 1687 unocc 2.150401e-01 5.851586e+00 Energy of MO: 1688 unocc 2.152459e-01 5.857185e+00 Energy of MO: 1689 unocc 2.152758e-01 5.857999e+00 Energy of MO: 1690 unocc 2.153696e-01 5.860552e+00 Energy of MO: 1691 unocc 2.153829e-01 5.860913e+00 Energy of MO: 1692 unocc 2.163886e-01 5.888281e+00 Energy of MO: 1693 unocc 2.164587e-01 5.890187e+00 Energy of MO: 1694 unocc 2.177175e-01 5.924442e+00 Energy of MO: 1695 unocc 2.177888e-01 5.926382e+00 Energy of MO: 1696 unocc 2.181423e-01 5.936001e+00 Energy of MO: 1697 unocc 2.182776e-01 5.939683e+00 Energy of MO: 1698 unocc 2.195269e-01 5.973678e+00 Energy of MO: 1699 unocc 2.195850e-01 5.975258e+00 Energy of MO: 1700 unocc 2.201637e-01 5.991006e+00 Energy of MO: 1701 unocc 2.202324e-01 5.992877e+00 Energy of MO: 1702 unocc 2.203377e-01 5.995741e+00 Energy of MO: 1703 unocc 2.204135e-01 5.997804e+00 Energy of MO: 1704 unocc 2.218638e-01 6.037270e+00 Energy of MO: 1705 unocc 2.219498e-01 6.039610e+00 Energy of MO: 1706 unocc 2.219701e-01 6.040163e+00 Energy of MO: 1707 unocc 2.220349e-01 6.041924e+00 | [a.u.] | [eV] | Electronic energy(SCF): -1.862958e+03 -5.069407e+04 Note that this electronic energy includs core-repulsions and vdW correction. | [a.u.] | [eV] | Core repulsion energy: 7.420862e+04 2.019336e+06 | [a.u.] | [eV] | Empirical van der Waals correction: -1.088162e+00 -2.961062e+01 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Total Dipole moment(SCF): 2.249795e+02 1.050523e+00 -1.902842e-02 2.249819e+02 5.718409e+02 2.670164e+00 -4.836544e-02 5.718472e+02 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Electronic Dipole moment(SCF): 4.274824e+02 2.382534e+00 -2.026526e-02 4.274891e+02 1.086552e+03 6.055800e+00 -5.150917e-02 1.086569e+03 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Core Dipole moment: -2.025029e+02 -1.332011e+00 1.236836e-03 2.025073e+02 -5.147112e+02 -3.385635e+00 3.143725e-03 5.147224e+02 | i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| Mulliken charge: 0 C 4.000000e+00 -9.051702e-02 Mulliken charge: 1 C 4.000000e+00 -8.914356e-02 Mulliken charge: 2 C 4.000000e+00 -8.273809e-02 Mulliken charge: 3 C 4.000000e+00 -1.576384e-02 Mulliken charge: 4 C 4.000000e+00 -3.634102e-03 Mulliken charge: 5 C 4.000000e+00 -1.328493e-02 Mulliken charge: 6 C 4.000000e+00 -8.909034e-02 Mulliken charge: 7 C 4.000000e+00 -8.275913e-02 Mulliken charge: 8 C 4.000000e+00 -1.430976e-02 Mulliken charge: 9 C 4.000000e+00 -6.152462e-03 Mulliken charge: 10 C 4.000000e+00 -1.317151e-02 Mulliken charge: 11 C 4.000000e+00 -5.392401e-03 Mulliken charge: 12 C 4.000000e+00 -6.172677e-03 Mulliken charge: 13 C 4.000000e+00 3.040580e-04 Mulliken charge: 14 C 4.000000e+00 -2.897817e-03 Mulliken charge: 15 C 4.000000e+00 -8.934829e-02 Mulliken charge: 16 C 4.000000e+00 -8.271710e-02 Mulliken charge: 17 C 4.000000e+00 -1.389640e-02 Mulliken charge: 18 C 4.000000e+00 -6.755513e-03 Mulliken charge: 19 C 4.000000e+00 -1.260064e-02 Mulliken charge: 20 C 4.000000e+00 -7.341642e-03 Mulliken charge: 21 C 4.000000e+00 -5.419213e-03 Mulliken charge: 22 C 4.000000e+00 5.423781e-04 Mulliken charge: 23 C 4.000000e+00 -2.294987e-03 Mulliken charge: 24 C 4.000000e+00 5.557722e-03 Mulliken charge: 25 C 4.000000e+00 -3.970694e-03 Mulliken charge: 26 C 4.000000e+00 2.964794e-03 Mulliken charge: 27 C 4.000000e+00 -4.945120e-03 Mulliken charge: 28 C 4.000000e+00 -9.188990e-02 Mulliken charge: 29 C 4.000000e+00 -8.147524e-02 Mulliken charge: 30 C 4.000000e+00 -1.508153e-02 Mulliken charge: 31 C 4.000000e+00 -6.342244e-03 Mulliken charge: 32 C 4.000000e+00 -1.406804e-02 Mulliken charge: 33 C 4.000000e+00 -7.779500e-03 Mulliken charge: 34 C 4.000000e+00 -4.847767e-03 Mulliken charge: 35 C 4.000000e+00 3.138063e-04 Mulliken charge: 36 C 4.000000e+00 -1.921391e-03 Mulliken charge: 37 C 4.000000e+00 4.850107e-03 Mulliken charge: 38 C 4.000000e+00 -3.921835e-03 Mulliken charge: 39 C 4.000000e+00 1.789169e-03 Mulliken charge: 40 C 4.000000e+00 -4.547706e-03 Mulliken charge: 41 C 4.000000e+00 1.010933e-03 Mulliken charge: 42 C 4.000000e+00 -3.197751e-03 Mulliken charge: 43 C 4.000000e+00 2.976507e-03 Mulliken charge: 44 C 4.000000e+00 -2.754937e-03 Mulliken charge: 45 C 4.000000e+00 -3.538221e-02 Mulliken charge: 46 C 4.000000e+00 -6.475964e-02 Mulliken charge: 47 C 4.000000e+00 -1.342404e-02 Mulliken charge: 48 C 4.000000e+00 -6.686527e-03 Mulliken charge: 49 C 4.000000e+00 -1.418110e-02 Mulliken charge: 50 C 4.000000e+00 -7.704148e-03 Mulliken charge: 51 C 4.000000e+00 -5.956283e-03 Mulliken charge: 52 C 4.000000e+00 2.650986e-04 Mulliken charge: 53 C 4.000000e+00 -5.324230e-03 Mulliken charge: 54 C 4.000000e+00 6.621234e-03 Mulliken charge: 55 C 4.000000e+00 -2.748128e-03 Mulliken charge: 56 C 4.000000e+00 -5.894235e-04 Mulliken charge: 57 C 4.000000e+00 -4.870414e-03 Mulliken charge: 58 C 4.000000e+00 8.025256e-04 Mulliken charge: 59 C 4.000000e+00 -2.967365e-03 Mulliken charge: 60 C 4.000000e+00 2.821584e-03 Mulliken charge: 61 C 4.000000e+00 -2.946762e-03 Mulliken charge: 62 C 4.000000e+00 2.138757e-03 Mulliken charge: 63 C 4.000000e+00 -3.328719e-03 Mulliken charge: 64 C 4.000000e+00 1.031766e-03 Mulliken charge: 65 C 4.000000e+00 -2.614246e-03 Mulliken charge: 66 C 4.000000e+00 -4.712301e-03 Mulliken charge: 67 C 4.000000e+00 -7.141278e-03 Mulliken charge: 68 C 4.000000e+00 -5.769726e-03 Mulliken charge: 69 C 4.000000e+00 -4.383567e-03 Mulliken charge: 70 C 4.000000e+00 3.648476e-03 Mulliken charge: 71 C 4.000000e+00 -3.205252e-03 Mulliken charge: 72 C 4.000000e+00 4.751022e-03 Mulliken charge: 73 C 4.000000e+00 -6.218787e-03 Mulliken charge: 74 C 4.000000e+00 -1.339387e-03 Mulliken charge: 75 C 4.000000e+00 -3.291724e-03 Mulliken charge: 76 C 4.000000e+00 7.076429e-03 Mulliken charge: 77 C 4.000000e+00 -2.869657e-03 Mulliken charge: 78 C 4.000000e+00 5.725212e-04 Mulliken charge: 79 C 4.000000e+00 -3.485605e-03 Mulliken charge: 80 C 4.000000e+00 1.109858e-03 Mulliken charge: 81 C 4.000000e+00 -3.564275e-03 Mulliken charge: 82 C 4.000000e+00 5.690762e-04 Mulliken charge: 83 C 4.000000e+00 -2.583107e-03 Mulliken charge: 84 C 4.000000e+00 1.541776e-03 Mulliken charge: 85 C 4.000000e+00 -1.883051e-03 Mulliken charge: 86 C 4.000000e+00 1.510786e-03 Mulliken charge: 87 C 4.000000e+00 -1.943453e-03 Mulliken charge: 88 C 4.000000e+00 5.101170e-03 Mulliken charge: 89 C 4.000000e+00 -3.846235e-03 Mulliken charge: 90 C 4.000000e+00 4.587787e-03 Mulliken charge: 91 C 4.000000e+00 -5.211731e-03 Mulliken charge: 92 C 4.000000e+00 9.747260e-04 Mulliken charge: 93 C 4.000000e+00 -3.743323e-03 Mulliken charge: 94 C 4.000000e+00 1.464826e-03 Mulliken charge: 95 C 4.000000e+00 -4.771860e-03 Mulliken charge: 96 C 4.000000e+00 3.489743e-03 Mulliken charge: 97 C 4.000000e+00 -1.230447e-03 Mulliken charge: 98 C 4.000000e+00 4.101559e-03 Mulliken charge: 99 C 4.000000e+00 -2.702691e-03 Mulliken charge: 100 C 4.000000e+00 2.680972e-03 Mulliken charge: 101 C 4.000000e+00 2.808778e-03 Mulliken charge: 102 C 4.000000e+00 -1.400250e-03 Mulliken charge: 103 C 4.000000e+00 -3.552831e-03 Mulliken charge: 104 C 4.000000e+00 7.135418e-04 Mulliken charge: 105 C 4.000000e+00 -2.401838e-03 Mulliken charge: 106 C 4.000000e+00 3.170000e-04 Mulliken charge: 107 C 4.000000e+00 -1.798387e-03 Mulliken charge: 108 C 4.000000e+00 5.321900e-04 Mulliken charge: 109 C 4.000000e+00 -1.134075e-03 Mulliken charge: 110 C 4.000000e+00 1.135777e-03 Mulliken charge: 111 C 4.000000e+00 -3.599853e-03 Mulliken charge: 112 C 4.000000e+00 2.742136e-03 Mulliken charge: 113 C 4.000000e+00 -2.693633e-03 Mulliken charge: 114 C 4.000000e+00 2.633576e-03 Mulliken charge: 115 C 4.000000e+00 -3.091949e-03 Mulliken charge: 116 C 4.000000e+00 3.442433e-04 Mulliken charge: 117 C 4.000000e+00 -4.592176e-03 Mulliken charge: 118 C 4.000000e+00 7.156807e-05 Mulliken charge: 119 C 4.000000e+00 -1.276294e-03 Mulliken charge: 120 C 4.000000e+00 8.433817e-03 Mulliken charge: 121 C 4.000000e+00 -3.219388e-03 Mulliken charge: 122 C 4.000000e+00 2.834139e-03 Mulliken charge: 123 C 4.000000e+00 -5.767485e-04 Mulliken charge: 124 C 4.000000e+00 -1.440435e-03 Mulliken charge: 125 C 4.000000e+00 5.388732e-04 Mulliken charge: 126 C 4.000000e+00 3.057135e-04 Mulliken charge: 127 C 4.000000e+00 -2.200753e-03 Mulliken charge: 128 C 4.000000e+00 -5.046014e-04 Mulliken charge: 129 C 4.000000e+00 -1.243899e-03 Mulliken charge: 130 C 4.000000e+00 -1.143618e-04 Mulliken charge: 131 C 4.000000e+00 -7.320631e-04 Mulliken charge: 132 C 4.000000e+00 2.567848e-03 Mulliken charge: 133 C 4.000000e+00 -3.326781e-03 Mulliken charge: 134 C 4.000000e+00 1.063344e-03 Mulliken charge: 135 C 4.000000e+00 -2.772176e-03 Mulliken charge: 136 C 4.000000e+00 1.168190e-03 Mulliken charge: 137 C 4.000000e+00 -2.007964e-03 Mulliken charge: 138 C 4.000000e+00 1.291295e-03 Mulliken charge: 139 C 4.000000e+00 -2.394600e-03 Mulliken charge: 140 C 4.000000e+00 4.477494e-04 Mulliken charge: 141 C 4.000000e+00 -3.043092e-03 Mulliken charge: 142 C 4.000000e+00 -1.896674e-04 Mulliken charge: 143 C 4.000000e+00 -3.298030e-03 Mulliken charge: 144 C 4.000000e+00 3.112899e-03 Mulliken charge: 145 C 4.000000e+00 3.588445e-03 Mulliken charge: 146 C 4.000000e+00 7.448156e-04 Mulliken charge: 147 C 4.000000e+00 4.008933e-03 Mulliken charge: 148 C 4.000000e+00 -1.300199e-03 Mulliken charge: 149 C 4.000000e+00 -1.209595e-03 Mulliken charge: 150 C 4.000000e+00 -1.878194e-03 Mulliken charge: 151 C 4.000000e+00 -1.146768e-03 Mulliken charge: 152 C 4.000000e+00 -1.119400e-03 Mulliken charge: 153 C 4.000000e+00 -8.239106e-04 Mulliken charge: 154 C 4.000000e+00 1.530454e-03 Mulliken charge: 155 C 4.000000e+00 -1.855421e-03 Mulliken charge: 156 C 4.000000e+00 1.573775e-03 Mulliken charge: 157 C 4.000000e+00 -1.894691e-03 Mulliken charge: 158 C 4.000000e+00 7.533100e-04 Mulliken charge: 159 C 4.000000e+00 -1.967891e-03 Mulliken charge: 160 C 4.000000e+00 5.230532e-04 Mulliken charge: 161 C 4.000000e+00 -1.563218e-03 Mulliken charge: 162 C 4.000000e+00 4.725169e-04 Mulliken charge: 163 C 4.000000e+00 -1.318805e-03 Mulliken charge: 164 C 4.000000e+00 -1.532574e-03 Mulliken charge: 165 C 4.000000e+00 -1.535491e-03 Mulliken charge: 166 C 4.000000e+00 1.501813e-03 Mulliken charge: 167 C 4.000000e+00 -2.404337e-03 Mulliken charge: 168 C 4.000000e+00 -6.670106e-04 Mulliken charge: 169 C 4.000000e+00 2.521904e-03 Mulliken charge: 170 C 4.000000e+00 -1.458464e-03 Mulliken charge: 171 C 4.000000e+00 2.702258e-03 Mulliken charge: 172 C 4.000000e+00 2.811072e-03 Mulliken charge: 173 C 4.000000e+00 -9.578249e-04 Mulliken charge: 174 C 4.000000e+00 -2.648367e-03 Mulliken charge: 175 C 4.000000e+00 -3.660577e-04 Mulliken charge: 176 C 4.000000e+00 6.962064e-04 Mulliken charge: 177 C 4.000000e+00 -1.738530e-03 Mulliken charge: 178 C 4.000000e+00 5.446219e-04 Mulliken charge: 179 C 4.000000e+00 -1.227017e-03 Mulliken charge: 180 C 4.000000e+00 5.165237e-04 Mulliken charge: 181 C 4.000000e+00 -9.225773e-04 Mulliken charge: 182 C 4.000000e+00 1.346013e-04 Mulliken charge: 183 C 4.000000e+00 -9.034083e-04 Mulliken charge: 184 C 4.000000e+00 -3.019244e-04 Mulliken charge: 185 C 4.000000e+00 -7.042737e-04 Mulliken charge: 186 C 4.000000e+00 -7.381234e-04 Mulliken charge: 187 C 4.000000e+00 -4.622141e-04 Mulliken charge: 188 C 4.000000e+00 -2.138923e-03 Mulliken charge: 189 C 4.000000e+00 -2.158447e-03 Mulliken charge: 190 C 4.000000e+00 -3.476725e-04 Mulliken charge: 191 C 4.000000e+00 4.736581e-03 Mulliken charge: 192 C 4.000000e+00 -5.438412e-04 Mulliken charge: 193 C 4.000000e+00 8.269954e-04 Mulliken charge: 194 C 4.000000e+00 9.754353e-04 Mulliken charge: 195 C 4.000000e+00 -6.085234e-04 Mulliken charge: 196 C 4.000000e+00 -2.841540e-03 Mulliken charge: 197 C 4.000000e+00 4.350290e-03 Mulliken charge: 198 C 4.000000e+00 3.499348e-04 Mulliken charge: 199 C 4.000000e+00 3.591612e-03 Mulliken charge: 200 C 4.000000e+00 -1.861327e-03 Mulliken charge: 201 C 4.000000e+00 -1.309877e-02 Mulliken charge: 202 C 4.000000e+00 4.663966e-04 Mulliken charge: 203 C 4.000000e+00 -8.734983e-04 Mulliken charge: 204 C 4.000000e+00 7.190839e-05 Mulliken charge: 205 C 4.000000e+00 -7.564647e-04 Mulliken charge: 206 C 4.000000e+00 -1.955175e-04 Mulliken charge: 207 C 4.000000e+00 -5.261957e-04 Mulliken charge: 208 C 4.000000e+00 -4.357444e-04 Mulliken charge: 209 C 4.000000e+00 -1.697123e-04 Mulliken charge: 210 C 4.000000e+00 -7.387150e-04 Mulliken charge: 211 C 4.000000e+00 1.137315e-04 Mulliken charge: 212 C 4.000000e+00 -1.126784e-03 Mulliken charge: 213 C 4.000000e+00 4.713754e-04 Mulliken charge: 214 C 4.000000e+00 -2.117275e-03 Mulliken charge: 215 C 4.000000e+00 -1.644779e-04 Mulliken charge: 216 C 4.000000e+00 -2.399467e-03 Mulliken charge: 217 C 4.000000e+00 -1.452301e-03 Mulliken charge: 218 C 4.000000e+00 -2.527116e-03 Mulliken charge: 219 C 4.000000e+00 2.528949e-03 Mulliken charge: 220 C 4.000000e+00 2.971901e-03 Mulliken charge: 221 C 4.000000e+00 8.732307e-04 Mulliken charge: 222 C 4.000000e+00 -1.853934e-03 Mulliken charge: 223 C 4.000000e+00 1.915249e-03 Mulliken charge: 224 C 4.000000e+00 -4.806800e-03 Mulliken charge: 225 C 4.000000e+00 -1.414885e-03 Mulliken charge: 226 C 4.000000e+00 -3.158394e-03 Mulliken charge: 227 C 4.000000e+00 3.967849e-03 Mulliken charge: 228 C 4.000000e+00 -6.564453e-03 Mulliken charge: 229 C 4.000000e+00 -5.294228e-03 Mulliken charge: 230 C 4.000000e+00 -3.523526e-02 Mulliken charge: 231 C 4.000000e+00 -2.794161e-04 Mulliken charge: 232 C 4.000000e+00 -4.361841e-04 Mulliken charge: 233 C 4.000000e+00 -5.715269e-04 Mulliken charge: 234 C 4.000000e+00 -1.597650e-04 Mulliken charge: 235 C 4.000000e+00 -7.438910e-04 Mulliken charge: 236 C 4.000000e+00 1.505301e-04 Mulliken charge: 237 C 4.000000e+00 -8.675583e-04 Mulliken charge: 238 C 4.000000e+00 4.475992e-04 Mulliken charge: 239 C 4.000000e+00 -1.318849e-03 Mulliken charge: 240 C 4.000000e+00 4.437643e-04 Mulliken charge: 241 C 4.000000e+00 -1.866306e-03 Mulliken charge: 242 C 4.000000e+00 8.089425e-04 Mulliken charge: 243 C 4.000000e+00 -1.990057e-03 Mulliken charge: 244 C 4.000000e+00 1.510327e-03 Mulliken charge: 245 C 4.000000e+00 -2.607364e-03 Mulliken charge: 246 C 4.000000e+00 -3.358762e-04 Mulliken charge: 247 C 4.000000e+00 -3.074736e-03 Mulliken charge: 248 C 4.000000e+00 1.573990e-03 Mulliken charge: 249 C 4.000000e+00 -3.417151e-03 Mulliken charge: 250 C 4.000000e+00 1.287262e-03 Mulliken charge: 251 C 4.000000e+00 -4.968825e-03 Mulliken charge: 252 C 4.000000e+00 3.509235e-03 Mulliken charge: 253 C 4.000000e+00 -4.225662e-03 Mulliken charge: 254 C 4.000000e+00 -6.273996e-03 Mulliken charge: 255 C 4.000000e+00 -1.284874e-02 Mulliken charge: 256 C 4.000000e+00 -6.517315e-02 Mulliken charge: 257 C 4.000000e+00 -7.963972e-04 Mulliken charge: 258 C 4.000000e+00 1.438028e-04 Mulliken charge: 259 C 4.000000e+00 -9.569840e-04 Mulliken charge: 260 C 4.000000e+00 3.868308e-04 Mulliken charge: 261 C 4.000000e+00 -1.411400e-03 Mulliken charge: 262 C 4.000000e+00 3.594718e-04 Mulliken charge: 263 C 4.000000e+00 -1.734372e-03 Mulliken charge: 264 C 4.000000e+00 8.960943e-04 Mulliken charge: 265 C 4.000000e+00 -1.670960e-03 Mulliken charge: 266 C 4.000000e+00 1.576527e-03 Mulliken charge: 267 C 4.000000e+00 -1.955173e-03 Mulliken charge: 268 C 4.000000e+00 1.023461e-03 Mulliken charge: 269 C 4.000000e+00 -2.964122e-03 Mulliken charge: 270 C 4.000000e+00 1.064256e-03 Mulliken charge: 271 C 4.000000e+00 -3.490310e-03 Mulliken charge: 272 C 4.000000e+00 2.456940e-03 Mulliken charge: 273 C 4.000000e+00 -3.847753e-03 Mulliken charge: 274 C 4.000000e+00 5.761665e-04 Mulliken charge: 275 C 4.000000e+00 -2.739503e-03 Mulliken charge: 276 C 4.000000e+00 3.413683e-03 Mulliken charge: 277 C 4.000000e+00 -1.394758e-02 Mulliken charge: 278 C 4.000000e+00 -7.082907e-03 Mulliken charge: 279 C 4.000000e+00 -9.194610e-02 Mulliken charge: 280 C 4.000000e+00 -1.775678e-03 Mulliken charge: 281 C 4.000000e+00 1.410848e-04 Mulliken charge: 282 C 4.000000e+00 -1.924211e-03 Mulliken charge: 283 C 4.000000e+00 7.684671e-04 Mulliken charge: 284 C 4.000000e+00 -1.522969e-03 Mulliken charge: 285 C 4.000000e+00 1.312158e-03 Mulliken charge: 286 C 4.000000e+00 -1.932516e-03 Mulliken charge: 287 C 4.000000e+00 7.431454e-04 Mulliken charge: 288 C 4.000000e+00 -2.843927e-03 Mulliken charge: 289 C 4.000000e+00 1.213064e-03 Mulliken charge: 290 C 4.000000e+00 -3.010604e-03 Mulliken charge: 291 C 4.000000e+00 2.916663e-03 Mulliken charge: 292 C 4.000000e+00 -2.582564e-03 Mulliken charge: 293 C 4.000000e+00 2.021352e-03 Mulliken charge: 294 C 4.000000e+00 -4.721751e-03 Mulliken charge: 295 C 4.000000e+00 4.924136e-03 Mulliken charge: 296 C 4.000000e+00 -5.091661e-03 Mulliken charge: 297 C 4.000000e+00 -7.746839e-03 Mulliken charge: 298 C 4.000000e+00 -1.459420e-02 Mulliken charge: 299 C 4.000000e+00 -8.138574e-02 Mulliken charge: 300 C 4.000000e+00 2.368095e-03 Mulliken charge: 301 C 4.000000e+00 -2.531683e-03 Mulliken charge: 302 C 4.000000e+00 6.432679e-06 Mulliken charge: 303 C 4.000000e+00 -2.315081e-03 Mulliken charge: 304 C 4.000000e+00 2.787683e-04 Mulliken charge: 305 C 4.000000e+00 -2.761242e-03 Mulliken charge: 306 C 4.000000e+00 1.344666e-03 Mulliken charge: 307 C 4.000000e+00 -2.664903e-03 Mulliken charge: 308 C 4.000000e+00 2.742140e-03 Mulliken charge: 309 C 4.000000e+00 -2.387848e-03 Mulliken charge: 310 C 4.000000e+00 1.271373e-03 Mulliken charge: 311 C 4.000000e+00 -3.853624e-03 Mulliken charge: 312 C 4.000000e+00 8.748791e-04 Mulliken charge: 313 C 4.000000e+00 -2.141441e-03 Mulliken charge: 314 C 4.000000e+00 1.646526e-03 Mulliken charge: 315 C 4.000000e+00 -1.327526e-02 Mulliken charge: 316 C 4.000000e+00 -6.145281e-03 Mulliken charge: 317 C 4.000000e+00 -8.897042e-02 Mulliken charge: 318 C 4.000000e+00 2.163496e-03 Mulliken charge: 319 C 4.000000e+00 -4.592131e-03 Mulliken charge: 320 C 4.000000e+00 2.192533e-04 Mulliken charge: 321 C 4.000000e+00 -2.862158e-03 Mulliken charge: 322 C 4.000000e+00 2.200674e-03 Mulliken charge: 323 C 4.000000e+00 -2.364489e-03 Mulliken charge: 324 C 4.000000e+00 7.570206e-04 Mulliken charge: 325 C 4.000000e+00 -3.846359e-03 Mulliken charge: 326 C 4.000000e+00 1.078678e-03 Mulliken charge: 327 C 4.000000e+00 -4.123481e-03 Mulliken charge: 328 C 4.000000e+00 4.860979e-03 Mulliken charge: 329 C 4.000000e+00 -4.794083e-03 Mulliken charge: 330 C 4.000000e+00 -7.634480e-03 Mulliken charge: 331 C 4.000000e+00 -1.398170e-02 Mulliken charge: 332 C 4.000000e+00 -8.296615e-02 Mulliken charge: 333 C 4.000000e+00 4.505350e-03 Mulliken charge: 334 C 4.000000e+00 -3.948583e-03 Mulliken charge: 335 C 4.000000e+00 -5.259054e-04 Mulliken charge: 336 C 4.000000e+00 -4.464675e-03 Mulliken charge: 337 C 4.000000e+00 1.689310e-03 Mulliken charge: 338 C 4.000000e+00 -3.885794e-03 Mulliken charge: 339 C 4.000000e+00 4.947265e-03 Mulliken charge: 340 C 4.000000e+00 -1.796933e-03 Mulliken charge: 341 C 4.000000e+00 5.714002e-04 Mulliken charge: 342 C 4.000000e+00 -1.284629e-02 Mulliken charge: 343 C 4.000000e+00 -6.533358e-03 Mulliken charge: 344 C 4.000000e+00 -8.880347e-02 Mulliken charge: 345 C 4.000000e+00 4.393087e-04 Mulliken charge: 346 C 4.000000e+00 -7.088007e-03 Mulliken charge: 347 C 4.000000e+00 4.239628e-03 Mulliken charge: 348 C 4.000000e+00 -2.369646e-03 Mulliken charge: 349 C 4.000000e+00 2.667752e-04 Mulliken charge: 350 C 4.000000e+00 -5.118291e-03 Mulliken charge: 351 C 4.000000e+00 -7.174504e-03 Mulliken charge: 352 C 4.000000e+00 -1.440663e-02 Mulliken charge: 353 C 4.000000e+00 -8.302635e-02 Mulliken charge: 354 C 4.000000e+00 -6.906207e-04 Mulliken charge: 355 C 4.000000e+00 -7.306399e-03 Mulliken charge: 356 C 4.000000e+00 -5.737529e-03 Mulliken charge: 357 C 4.000000e+00 -1.327974e-02 Mulliken charge: 358 C 4.000000e+00 -6.269234e-03 Mulliken charge: 359 C 4.000000e+00 -8.892441e-02 Mulliken charge: 360 C 4.000000e+00 -4.023968e-03 Mulliken charge: 361 C 4.000000e+00 -9.081502e-02 Mulliken charge: 362 C 4.000000e+00 -1.589559e-02 Mulliken charge: 363 C 4.000000e+00 -8.305026e-02 Mulliken charge: 364 C 4.000000e+00 -7.883437e-02 Mulliken charge: 365 C 4.000000e+00 -7.847415e-02 Mulliken charge: 366 H 1.000000e+00 1.142870e-01 Mulliken charge: 367 H 1.000000e+00 1.148477e-01 Mulliken charge: 368 H 1.000000e+00 1.142798e-01 Mulliken charge: 369 H 1.000000e+00 1.146672e-01 Mulliken charge: 370 H 1.000000e+00 1.141494e-01 Mulliken charge: 371 H 1.000000e+00 1.144840e-01 Mulliken charge: 372 H 1.000000e+00 1.140376e-01 Mulliken charge: 373 H 1.000000e+00 1.148757e-01 Mulliken charge: 374 H 1.000000e+00 1.140524e-01 Mulliken charge: 375 H 1.000000e+00 1.157907e-01 Mulliken charge: 376 H 1.000000e+00 1.158899e-01 Mulliken charge: 377 H 1.000000e+00 1.148099e-01 Mulliken charge: 378 H 1.000000e+00 1.140694e-01 Mulliken charge: 379 H 1.000000e+00 1.144433e-01 Mulliken charge: 380 H 1.000000e+00 1.139356e-01 Mulliken charge: 381 H 1.000000e+00 1.147047e-01 Mulliken charge: 382 H 1.000000e+00 1.140978e-01 Mulliken charge: 383 H 1.000000e+00 1.148732e-01 Mulliken charge: 384 H 1.000000e+00 1.142929e-01 Mulliken charge: 385 H 1.000000e+00 1.143247e-01 Mulliken charge: 386 H 1.000000e+00 1.123454e-01 Mulliken charge: 387 H 1.000000e+00 1.124172e-01 Mulliken charge: 388 C 4.000000e+00 -2.098157e-01 Mulliken charge: 389 C 4.000000e+00 -1.193341e-01 Mulliken charge: 390 C 4.000000e+00 -1.149081e-01 Mulliken charge: 391 C 4.000000e+00 -2.139387e-01 Mulliken charge: 392 S 6.000000e+00 3.875009e-01 Mulliken charge: 393 H 1.000000e+00 1.351643e-01 Mulliken charge: 394 H 1.000000e+00 1.347707e-01 Mulliken charge: 395 C 4.000000e+00 -3.289396e-01 Mulliken charge: 396 C 4.000000e+00 -1.165333e-01 Mulliken charge: 397 C 4.000000e+00 -1.221513e-01 Mulliken charge: 398 C 4.000000e+00 -2.200460e-01 Mulliken charge: 399 S 6.000000e+00 3.831735e-01 Mulliken charge: 400 H 1.000000e+00 1.490139e-01 Mulliken charge: 401 H 1.000000e+00 1.275506e-01 Mulliken charge: 402 H 1.000000e+00 1.334588e-01 Mulliken charge: 403 C 4.000000e+00 -2.121043e-01 Mulliken charge: 404 C 4.000000e+00 -1.174231e-01 Mulliken charge: 405 C 4.000000e+00 -1.160818e-01 Mulliken charge: 406 C 4.000000e+00 -2.119448e-01 Mulliken charge: 407 S 6.000000e+00 3.871782e-01 Mulliken charge: 408 H 1.000000e+00 1.350215e-01 Mulliken charge: 409 H 1.000000e+00 1.350009e-01 Mulliken charge: 410 C 4.000000e+00 -2.056578e-01 Mulliken charge: 411 C 4.000000e+00 -1.196183e-01 Mulliken charge: 412 C 4.000000e+00 -1.154272e-01 Mulliken charge: 413 C 4.000000e+00 -2.169979e-01 Mulliken charge: 414 S 6.000000e+00 3.854240e-01 Mulliken charge: 415 H 1.000000e+00 1.353940e-01 Mulliken charge: 416 H 1.000000e+00 1.344254e-01 Mulliken charge: 417 C 4.000000e+00 -2.103528e-01 Mulliken charge: 418 C 4.000000e+00 -1.169963e-01 Mulliken charge: 419 C 4.000000e+00 -1.167023e-01 Mulliken charge: 420 C 4.000000e+00 -2.134147e-01 Mulliken charge: 421 S 6.000000e+00 3.868865e-01 Mulliken charge: 422 H 1.000000e+00 1.352401e-01 Mulliken charge: 423 H 1.000000e+00 1.348862e-01 Mulliken charge: 424 C 4.000000e+00 -2.118949e-01 Mulliken charge: 425 C 4.000000e+00 -1.161070e-01 Mulliken charge: 426 C 4.000000e+00 -1.175868e-01 Mulliken charge: 427 C 4.000000e+00 -2.123624e-01 Mulliken charge: 428 S 6.000000e+00 3.878900e-01 Mulliken charge: 429 H 1.000000e+00 1.350077e-01 Mulliken charge: 430 H 1.000000e+00 1.351171e-01 Mulliken charge: 431 S 6.000000e+00 3.823801e-01 Mulliken charge: 432 C 4.000000e+00 -3.292244e-01 Mulliken charge: 433 C 4.000000e+00 -1.165595e-01 Mulliken charge: 434 C 4.000000e+00 -2.197926e-01 Mulliken charge: 435 C 4.000000e+00 -1.192907e-01 Mulliken charge: 436 C 4.000000e+00 -1.222738e-01 Mulliken charge: 437 C 4.000000e+00 -2.058914e-01 Mulliken charge: 438 C 4.000000e+00 -1.158497e-01 Mulliken charge: 439 H 1.000000e+00 1.354800e-01 Mulliken charge: 440 H 1.000000e+00 1.276801e-01 Mulliken charge: 441 S 6.000000e+00 3.853422e-01 Mulliken charge: 442 C 4.000000e+00 -2.165168e-01 Mulliken charge: 443 H 1.000000e+00 1.344259e-01 Mulliken charge: 444 H 1.000000e+00 1.337327e-01 Mulliken charge: 445 S 6.000000e+00 3.874522e-01 Mulliken charge: 446 C 4.000000e+00 -2.100828e-01 Mulliken charge: 447 C 4.000000e+00 -1.191851e-01 Mulliken charge: 448 C 4.000000e+00 -2.136323e-01 Mulliken charge: 449 C 4.000000e+00 -1.169415e-01 Mulliken charge: 450 C 4.000000e+00 -1.154237e-01 Mulliken charge: 451 C 4.000000e+00 -2.104679e-01 Mulliken charge: 452 C 4.000000e+00 -1.167481e-01 Mulliken charge: 453 H 1.000000e+00 1.350617e-01 Mulliken charge: 454 H 1.000000e+00 1.352736e-01 Mulliken charge: 455 S 6.000000e+00 3.874328e-01 Mulliken charge: 456 C 4.000000e+00 -2.135568e-01 Mulliken charge: 457 H 1.000000e+00 1.349874e-01 Mulliken charge: 458 H 1.000000e+00 1.347523e-01 Mulliken charge: 459 H 1.000000e+00 1.493101e-01 ====== Optimization Logs ====== Energy difference: -8.408767e-03 [a.u.] Max gradient: 1.582578e-02 [a.u.] Rms gradient: 3.514908e-03 [a.u.] ========== START: Conjugate gradient step 2 Number of Line search steps: 8 | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Atom coordinates: 0 C 1.014716e+00 7.110065e+00 3.831242e+01 5.369646e-01 3.762484e+00 2.027406e+01 Atom coordinates: 1 C 6.910003e+00 1.853719e+00 3.790591e+01 3.656616e+00 9.809460e-01 2.005894e+01 Atom coordinates: 2 C 5.784164e+00 4.148509e+00 3.803941e+01 3.060848e+00 2.195296e+00 2.012959e+01 Atom coordinates: 3 C 4.599505e+00 5.208368e+00 3.584322e+01 2.433953e+00 2.756149e+00 1.896741e+01 Atom coordinates: 4 C 2.298116e+00 6.584523e+00 3.596890e+01 1.216110e+00 3.484380e+00 1.903392e+01 Atom coordinates: 5 C 9.155043e-01 6.931121e+00 3.372222e+01 4.844640e-01 3.667791e+00 1.784503e+01 Atom coordinates: 6 C 4.503276e+00 -5.661289e+00 3.746730e+01 2.383031e+00 -2.995825e+00 1.982684e+01 Atom coordinates: 7 C 6.143966e+00 -3.694336e+00 3.760982e+01 3.251247e+00 -1.954958e+00 1.990226e+01 Atom coordinates: 8 C 6.638787e+00 -2.182683e+00 3.542354e+01 3.513095e+00 -1.155026e+00 1.874533e+01 Atom coordinates: 9 C 6.952965e+00 4.940730e-01 3.556263e+01 3.679351e+00 2.614522e-01 1.881893e+01 Atom coordinates: 10 C 6.663724e+00 1.911815e+00 3.333368e+01 3.526291e+00 1.011689e+00 1.763942e+01 Atom coordinates: 11 C 5.427898e+00 4.317549e+00 3.346982e+01 2.872320e+00 2.284748e+00 1.771147e+01 Atom coordinates: 12 C 4.418453e+00 5.354977e+00 3.120197e+01 2.338145e+00 2.833732e+00 1.651137e+01 Atom coordinates: 13 C 2.105140e+00 6.641423e+00 3.132755e+01 1.113992e+00 3.514490e+00 1.657782e+01 Atom coordinates: 14 C 6.699805e-01 6.986355e+00 2.905246e+01 3.545384e-01 3.697020e+00 1.537390e+01 Atom coordinates: 15 C -3.341670e+00 -6.620177e+00 3.700359e+01 -1.768336e+00 -3.503247e+00 1.958146e+01 Atom coordinates: 16 C -8.591648e-01 -7.270706e+00 3.715240e+01 -4.546504e-01 -3.847492e+00 1.966020e+01 Atom coordinates: 17 C 7.220701e-01 -7.086859e+00 3.497526e+01 3.821030e-01 -3.750204e+00 1.850811e+01 Atom coordinates: 18 C 3.295576e+00 -6.256798e+00 3.512453e+01 1.743944e+00 -3.310955e+00 1.858710e+01 Atom coordinates: 19 C 4.465143e+00 -5.391979e+00 3.290264e+01 2.362852e+00 -2.853313e+00 1.741132e+01 Atom coordinates: 20 C 6.149094e+00 -3.281507e+00 3.305082e+01 3.253961e+00 -1.736499e+00 1.748974e+01 Atom coordinates: 21 C 6.678670e+00 -1.916206e+00 3.078335e+01 3.534200e+00 -1.014012e+00 1.628984e+01 Atom coordinates: 22 C 6.892709e+00 7.178039e-01 3.092360e+01 3.647464e+00 3.798455e-01 1.636407e+01 Atom coordinates: 23 C 6.627775e+00 2.173069e+00 2.865436e+01 3.507267e+00 1.149938e+00 1.516324e+01 Atom coordinates: 24 C 5.324440e+00 4.507958e+00 2.878783e+01 2.817572e+00 2.385509e+00 1.523386e+01 Atom coordinates: 25 C 4.296666e+00 5.544522e+00 2.655159e+01 2.273697e+00 2.934035e+00 1.405049e+01 Atom coordinates: 26 C 1.892598e+00 6.778876e+00 2.667620e+01 1.001519e+00 3.587227e+00 1.411644e+01 Atom coordinates: 27 C 4.564982e-01 7.029673e+00 2.442953e+01 2.415684e-01 3.719942e+00 1.292755e+01 Atom coordinates: 28 C -7.561169e+00 5.903710e-02 3.654981e+01 -4.001198e+00 3.124109e-02 1.934133e+01 Atom coordinates: 29 C -7.101794e+00 -2.473946e+00 3.668705e+01 -3.758107e+00 -1.309156e+00 1.941395e+01 Atom coordinates: 30 C -6.245201e+00 -3.806319e+00 3.451530e+01 -3.304818e+00 -2.014217e+00 1.826471e+01 Atom coordinates: 31 C -4.388038e+00 -5.783937e+00 3.466421e+01 -2.322050e+00 -3.060727e+00 1.834351e+01 Atom coordinates: 32 C -3.093403e+00 -6.454620e+00 3.244599e+01 -1.636958e+00 -3.415638e+00 1.716968e+01 Atom coordinates: 33 C -4.729572e-01 -7.087477e+00 3.260062e+01 -2.502782e-01 -3.750531e+00 1.725151e+01 Atom coordinates: 34 C 9.975185e-01 -6.992220e+00 3.033265e+01 5.278641e-01 -3.700124e+00 1.605135e+01 Atom coordinates: 35 C 3.479693e+00 -6.088791e+00 3.048265e+01 1.841374e+00 -3.222049e+00 1.613072e+01 Atom coordinates: 36 C 4.703112e+00 -5.244171e+00 2.822378e+01 2.488780e+00 -2.775096e+00 1.493538e+01 Atom coordinates: 37 C 6.294200e+00 -3.084809e+00 2.836945e+01 3.330747e+00 -1.632411e+00 1.501246e+01 Atom coordinates: 38 C 6.809968e+00 -1.712378e+00 2.614243e+01 3.603680e+00 -9.061513e-01 1.383398e+01 Atom coordinates: 39 C 6.937876e+00 9.843199e-01 2.628028e+01 3.671366e+00 5.208796e-01 1.390692e+01 Atom coordinates: 40 C 6.560131e+00 2.404288e+00 2.403029e+01 3.471472e+00 1.272295e+00 1.271628e+01 Atom coordinates: 41 C 5.186702e+00 4.687047e+00 2.416359e+01 2.744684e+00 2.480278e+00 1.278682e+01 Atom coordinates: 42 C 4.098028e+00 5.683226e+00 2.189504e+01 2.168583e+00 3.007433e+00 1.158636e+01 Atom coordinates: 43 C 1.685859e+00 6.823819e+00 2.202283e+01 8.921183e-01 3.611010e+00 1.165398e+01 Atom coordinates: 44 C 2.457585e-01 7.066061e+00 1.977322e+01 1.300498e-01 3.739198e+00 1.046354e+01 Atom coordinates: 45 C -2.978414e+00 6.452949e+00 3.620040e+01 -1.576109e+00 3.414754e+00 1.915643e+01 Atom coordinates: 46 C -5.210923e+00 5.064256e+00 3.631151e+01 -2.757502e+00 2.679889e+00 1.921522e+01 Atom coordinates: 47 C -6.142957e+00 3.886125e+00 3.412529e+01 -3.250713e+00 2.056449e+00 1.805833e+01 Atom coordinates: 48 C -7.219339e+00 1.372909e+00 3.423136e+01 -3.820310e+00 7.265123e-01 1.811446e+01 Atom coordinates: 49 C -7.255920e+00 -6.384969e-02 3.200291e+01 -3.839667e+00 -3.378780e-02 1.693521e+01 Atom coordinates: 50 C -6.726039e+00 -2.702216e+00 3.214395e+01 -3.559267e+00 -1.429951e+00 1.700985e+01 Atom coordinates: 51 C -6.006641e+00 -3.984863e+00 2.986936e+01 -3.178577e+00 -2.108699e+00 1.580619e+01 Atom coordinates: 52 C -4.135395e+00 -5.851238e+00 3.001903e+01 -2.188357e+00 -3.096342e+00 1.588539e+01 Atom coordinates: 53 C -2.849658e+00 -6.596593e+00 2.776746e+01 -1.507974e+00 -3.490767e+00 1.469391e+01 Atom coordinates: 54 C -2.144002e-01 -7.132368e+00 2.791925e+01 -1.134557e-01 -3.774287e+00 1.477423e+01 Atom coordinates: 55 C 1.252880e+00 -7.011728e+00 2.569895e+01 6.629953e-01 -3.710447e+00 1.359930e+01 Atom coordinates: 56 C 3.754192e+00 -6.006036e+00 2.584796e+01 1.986633e+00 -3.178257e+00 1.367815e+01 Atom coordinates: 57 C 4.897111e+00 -5.063636e+00 2.359809e+01 2.591439e+00 -2.679561e+00 1.248757e+01 Atom coordinates: 58 C 6.401277e+00 -2.870247e+00 2.374345e+01 3.387410e+00 -1.518869e+00 1.256449e+01 Atom coordinates: 59 C 6.866877e+00 -1.461070e+00 2.148265e+01 3.633795e+00 -7.731651e-01 1.136813e+01 Atom coordinates: 60 C 6.897582e+00 1.212870e+00 2.162128e+01 3.650043e+00 6.418230e-01 1.144149e+01 Atom coordinates: 61 C 6.512977e+00 2.627582e+00 1.938112e+01 3.446519e+00 1.390456e+00 1.025605e+01 Atom coordinates: 62 C 5.045734e+00 4.888237e+00 1.951226e+01 2.670088e+00 2.586744e+00 1.032545e+01 Atom coordinates: 63 C 3.926093e+00 5.826490e+00 1.726502e+01 2.077599e+00 3.083246e+00 9.136255e+00 Atom coordinates: 64 C 1.471882e+00 6.892047e+00 1.739252e+01 7.788861e-01 3.647114e+00 9.203726e+00 Atom coordinates: 65 C 1.414455e-02 7.059307e+00 1.512613e+01 7.484971e-03 3.735624e+00 8.004404e+00 Atom coordinates: 66 C -1.788257e+00 6.818174e+00 3.383020e+01 -9.463050e-01 3.608022e+00 1.790217e+01 Atom coordinates: 67 C -3.153744e+00 6.335527e+00 3.159174e+01 -1.668889e+00 3.352617e+00 1.671763e+01 Atom coordinates: 68 C -5.324441e+00 4.791139e+00 3.173515e+01 -2.817573e+00 2.535361e+00 1.679352e+01 Atom coordinates: 69 C -6.211369e+00 3.635599e+00 2.944606e+01 -3.286915e+00 1.923876e+00 1.558219e+01 Atom coordinates: 70 C -7.134057e+00 1.151751e+00 2.957511e+01 -3.775180e+00 6.094801e-01 1.565047e+01 Atom coordinates: 71 C -7.259278e+00 -3.111472e-01 2.732635e+01 -3.841445e+00 -1.646520e-01 1.446048e+01 Atom coordinates: 72 C -6.636896e+00 -2.936294e+00 2.746501e+01 -3.512094e+00 -1.553820e+00 1.453386e+01 Atom coordinates: 73 C -5.891313e+00 -4.200181e+00 2.524279e+01 -3.117549e+00 -2.222640e+00 1.335791e+01 Atom coordinates: 74 C -3.928349e+00 -6.041100e+00 2.539095e+01 -2.078793e+00 -3.196813e+00 1.343631e+01 Atom coordinates: 75 C -2.583075e+00 -6.672865e+00 2.313817e+01 -1.366904e+00 -3.531128e+00 1.224419e+01 Atom coordinates: 76 C 3.758310e-02 -7.117696e+00 2.329008e+01 1.988812e-02 -3.766523e+00 1.232458e+01 Atom coordinates: 77 C 1.517198e+00 -6.952221e+00 2.103746e+01 8.028666e-01 -3.678957e+00 1.113255e+01 Atom coordinates: 78 C 3.965866e+00 -5.863866e+00 2.118655e+01 2.098646e+00 -3.103024e+00 1.121144e+01 Atom coordinates: 79 C 5.093360e+00 -4.915212e+00 1.895553e+01 2.695290e+00 -2.601018e+00 1.003084e+01 Atom coordinates: 80 C 6.538254e+00 -2.641595e+00 1.909901e+01 3.459895e+00 -1.397872e+00 1.010676e+01 Atom coordinates: 81 C 6.925964e+00 -1.220773e+00 1.685356e+01 3.665062e+00 -6.460051e-01 8.918520e+00 Atom coordinates: 82 C 6.868081e+00 1.448722e+00 1.699201e+01 3.634432e+00 7.666305e-01 8.991784e+00 Atom coordinates: 83 C 6.418212e+00 2.854558e+00 1.473080e+01 3.396372e+00 1.510567e+00 7.795202e+00 Atom coordinates: 84 C 4.889674e+00 5.043536e+00 1.486296e+01 2.587504e+00 2.668924e+00 7.865139e+00 Atom coordinates: 85 C 3.753548e+00 5.967575e+00 1.261170e+01 1.986292e+00 3.157904e+00 6.673826e+00 Atom coordinates: 86 C 1.252230e+00 6.952462e+00 1.273789e+01 6.626515e-01 3.679084e+00 6.740602e+00 Atom coordinates: 87 C -2.002336e-01 7.070470e+00 1.048898e+01 -1.059590e-01 3.741531e+00 5.550529e+00 Atom coordinates: 88 C -1.986203e+00 6.781567e+00 2.917639e+01 -1.051053e+00 3.588650e+00 1.543948e+01 Atom coordinates: 89 C -3.358928e+00 6.301874e+00 2.693163e+01 -1.777468e+00 3.334808e+00 1.425161e+01 Atom coordinates: 90 C -5.499230e+00 4.651590e+00 2.705833e+01 -2.910067e+00 2.461515e+00 1.431865e+01 Atom coordinates: 91 C -6.324145e+00 3.454454e+00 2.481999e+01 -3.346594e+00 1.828018e+00 1.313417e+01 Atom coordinates: 92 C -7.180299e+00 9.123617e-01 2.495144e+01 -3.799650e+00 4.828010e-01 1.320373e+01 Atom coordinates: 93 C -7.191316e+00 -5.670343e-01 2.268852e+01 -3.805481e+00 -3.000616e-01 1.200625e+01 Atom coordinates: 94 C -6.494800e+00 -3.132825e+00 2.283092e+01 -3.436900e+00 -1.657820e+00 1.208160e+01 Atom coordinates: 95 C -5.716823e+00 -4.396327e+00 2.058118e+01 -3.025212e+00 -2.326436e+00 1.089109e+01 Atom coordinates: 96 C -3.694437e+00 -6.163475e+00 2.072927e+01 -1.955012e+00 -3.261571e+00 1.096946e+01 Atom coordinates: 97 C -2.351575e+00 -6.773831e+00 1.850146e+01 -1.244400e+00 -3.584557e+00 9.790553e+00 Atom coordinates: 98 C 3.147450e-01 -7.132080e+00 1.865237e+01 1.665559e-01 -3.774134e+00 9.870407e+00 Atom coordinates: 99 C 1.775977e+00 -6.881352e+00 1.640737e+01 9.398063e-01 -3.641455e+00 8.682408e+00 Atom coordinates: 100 C 4.173706e+00 -5.719096e+00 1.655689e+01 2.208630e+00 -3.026415e+00 8.761531e+00 Atom coordinates: 101 C 5.272981e+00 -4.718833e+00 1.430261e+01 2.790341e+00 -2.497099e+00 7.568618e+00 Atom coordinates: 102 C 6.627084e+00 -2.415411e+00 1.444668e+01 3.506902e+00 -1.278180e+00 7.644851e+00 Atom coordinates: 103 C 6.994293e+00 -9.888635e-01 1.220501e+01 3.701220e+00 -5.232840e-01 6.458615e+00 Atom coordinates: 104 C 6.842546e+00 1.695923e+00 1.234223e+01 3.620920e+00 8.974435e-01 6.531227e+00 Atom coordinates: 105 C 6.342632e+00 3.073831e+00 1.009629e+01 3.356376e+00 1.626601e+00 5.342725e+00 Atom coordinates: 106 C 4.737279e+00 5.218327e+00 1.022762e+01 2.506860e+00 2.761420e+00 5.412224e+00 Atom coordinates: 107 C 3.556357e+00 6.088858e+00 7.967675e+00 1.881943e+00 3.222085e+00 4.216312e+00 Atom coordinates: 108 C 1.039522e+00 6.982935e+00 8.094550e+00 5.500914e-01 3.695210e+00 4.283451e+00 Atom coordinates: 109 C -4.221468e-01 7.061800e+00 5.836814e+00 -2.233904e-01 3.736944e+00 3.088709e+00 Atom coordinates: 110 C -2.200557e+00 6.745309e+00 2.455468e+01 -1.164485e+00 3.569464e+00 1.299378e+01 Atom coordinates: 111 C -3.551210e+00 6.164675e+00 2.228310e+01 -1.879219e+00 3.262206e+00 1.179171e+01 Atom coordinates: 112 C -5.599886e+00 4.463998e+00 2.241153e+01 -2.963332e+00 2.362246e+00 1.185967e+01 Atom coordinates: 113 C -6.417020e+00 3.246448e+00 2.015835e+01 -3.395741e+00 1.717946e+00 1.066734e+01 Atom coordinates: 114 C -7.183640e+00 6.662288e-01 2.029051e+01 -3.801419e+00 3.525531e-01 1.073727e+01 Atom coordinates: 115 C -7.160580e+00 -7.987697e-01 1.805579e+01 -3.789216e+00 -4.226907e-01 9.554710e+00 Atom coordinates: 116 C -6.371550e+00 -3.367350e+00 1.819787e+01 -3.371679e+00 -1.781925e+00 9.629899e+00 Atom coordinates: 117 C -5.523767e+00 -4.582070e+00 1.594733e+01 -2.923051e+00 -2.424727e+00 8.438965e+00 Atom coordinates: 118 C -3.461909e+00 -6.269758e+00 1.609669e+01 -1.831963e+00 -3.317813e+00 8.518000e+00 Atom coordinates: 119 C -2.090024e+00 -6.843897e+00 1.384679e+01 -1.105993e+00 -3.621634e+00 7.327407e+00 Atom coordinates: 120 C 5.739013e-01 -7.106448e+00 1.399710e+01 3.036955e-01 -3.760570e+00 7.406948e+00 Atom coordinates: 121 C 2.027124e+00 -6.834649e+00 1.176249e+01 1.072708e+00 -3.616741e+00 6.224441e+00 Atom coordinates: 122 C 4.401991e+00 -5.575635e+00 1.191059e+01 2.329433e+00 -2.950499e+00 6.302815e+00 Atom coordinates: 123 C 5.450248e+00 -4.535678e+00 9.669299e+00 2.884147e+00 -2.400177e+00 5.116773e+00 Atom coordinates: 124 C 6.726876e+00 -2.185268e+00 9.813368e+00 3.559709e+00 -1.156394e+00 5.193011e+00 Atom coordinates: 125 C 7.031753e+00 -7.389041e-01 7.560131e+00 3.721044e+00 -3.910112e-01 4.000649e+00 Atom coordinates: 126 C 6.790571e+00 1.921733e+00 7.697345e+00 3.593415e+00 1.016937e+00 4.073259e+00 Atom coordinates: 127 C 6.257167e+00 3.291569e+00 5.446220e+00 3.311150e+00 1.741823e+00 2.882015e+00 Atom coordinates: 128 C 4.576375e+00 5.382104e+00 5.576614e+00 2.421713e+00 2.848087e+00 2.951017e+00 Atom coordinates: 129 C 3.375156e+00 6.213878e+00 3.325921e+00 1.786055e+00 3.288243e+00 1.760002e+00 Atom coordinates: 130 C 8.174604e-01 7.025770e+00 3.452021e+00 4.325814e-01 3.717877e+00 1.826731e+00 Atom coordinates: 131 C -6.438122e-01 7.040666e+00 1.195826e+00 -3.406908e-01 3.725760e+00 6.328036e-01 Atom coordinates: 132 C -2.421845e+00 6.684384e+00 1.989686e+01 -1.281585e+00 3.537224e+00 1.052896e+01 Atom coordinates: 133 C -3.736583e+00 6.060502e+00 1.765178e+01 -1.977315e+00 3.207079e+00 9.340922e+00 Atom coordinates: 134 C -5.739678e+00 4.277664e+00 1.777963e+01 -3.037307e+00 2.263642e+00 9.408575e+00 Atom coordinates: 135 C -6.487476e+00 3.011718e+00 1.551771e+01 -3.433025e+00 1.593732e+00 8.211617e+00 Atom coordinates: 136 C -7.159454e+00 4.328617e-01 1.565270e+01 -3.788620e+00 2.290606e-01 8.283053e+00 Atom coordinates: 137 C -7.102669e+00 -1.042588e+00 1.340011e+01 -3.758571e+00 -5.517135e-01 7.091032e+00 Atom coordinates: 138 C -6.226570e+00 -3.577114e+00 1.354256e+01 -3.294959e+00 -1.892927e+00 7.166416e+00 Atom coordinates: 139 C -5.359541e+00 -4.769833e+00 1.130678e+01 -2.836147e+00 -2.524087e+00 5.983291e+00 Atom coordinates: 140 C -3.223742e+00 -6.400570e+00 1.145517e+01 -1.705931e+00 -3.387036e+00 6.061813e+00 Atom coordinates: 141 C -1.831577e+00 -6.907283e+00 9.212637e+00 -9.692287e-01 -3.655177e+00 4.875117e+00 Atom coordinates: 142 C 8.347600e-01 -7.082620e+00 9.363716e+00 4.417359e-01 -3.747961e+00 4.955065e+00 Atom coordinates: 143 C 2.283483e+00 -6.749744e+00 7.115734e+00 1.208367e+00 -3.571810e+00 3.765484e+00 Atom coordinates: 144 C 4.598516e+00 -5.416466e+00 7.265093e+00 2.433430e+00 -2.866271e+00 3.844522e+00 Atom coordinates: 145 C 5.624432e+00 -4.349664e+00 5.021459e+00 2.976321e+00 -2.301743e+00 2.657242e+00 Atom coordinates: 146 C 6.820030e+00 -1.949695e+00 5.165754e+00 3.609005e+00 -1.031734e+00 2.733599e+00 Atom coordinates: 147 C 7.076603e+00 -5.002813e-01 2.920511e+00 3.744777e+00 -2.647375e-01 1.545468e+00 Atom coordinates: 148 C 6.746921e+00 2.160230e+00 3.057493e+00 3.570317e+00 1.143145e+00 1.617955e+00 Atom coordinates: 149 C 6.155179e+00 3.504464e+00 8.051804e-01 3.257181e+00 1.854482e+00 4.260831e-01 Atom coordinates: 150 C 4.410114e+00 5.531147e+00 9.353660e-01 2.333732e+00 2.926957e+00 4.949743e-01 Atom coordinates: 151 C 3.176603e+00 6.323667e+00 -1.321923e+00 1.680986e+00 3.346340e+00 -6.995314e-01 Atom coordinates: 152 C 5.998474e-01 7.044615e+00 -1.195871e+00 3.174255e-01 3.727849e+00 -6.328276e-01 Atom coordinates: 153 C -8.613482e-01 7.020499e+00 -3.452135e+00 -4.558058e-01 3.715088e+00 -1.826791e+00 Atom coordinates: 154 C -2.611536e+00 6.591032e+00 1.525194e+01 -1.381965e+00 3.487824e+00 8.070979e+00 Atom coordinates: 155 C -3.921444e+00 5.937710e+00 1.299563e+01 -2.075139e+00 3.142101e+00 6.876990e+00 Atom coordinates: 156 C -5.862268e+00 4.081197e+00 1.312334e+01 -3.102178e+00 2.159676e+00 6.944575e+00 Atom coordinates: 157 C -6.572845e+00 2.803392e+00 1.087935e+01 -3.478199e+00 1.483491e+00 5.757106e+00 Atom coordinates: 158 C -7.161261e+00 1.833778e-01 1.101424e+01 -3.789576e+00 9.703935e-02 5.828486e+00 Atom coordinates: 159 C -7.031925e+00 -1.284997e+00 8.763616e+00 -3.721134e+00 -6.799911e-01 4.637506e+00 Atom coordinates: 160 C -6.076105e+00 -3.778724e+00 8.907004e+00 -3.215336e+00 -1.999615e+00 4.713383e+00 Atom coordinates: 161 C -5.163230e+00 -4.947343e+00 6.657767e+00 -2.732264e+00 -2.618021e+00 3.523139e+00 Atom coordinates: 162 C -2.982508e+00 -6.496368e+00 6.806612e+00 -1.578275e+00 -3.437730e+00 3.601904e+00 Atom coordinates: 163 C -1.579568e+00 -6.972066e+00 4.567062e+00 -8.358716e-01 -3.689458e+00 2.416785e+00 Atom coordinates: 164 C 1.102748e+00 -7.055420e+00 4.717575e+00 5.835489e-01 -3.733567e+00 2.496433e+00 Atom coordinates: 165 C 2.532086e+00 -6.671219e+00 2.477846e+00 1.339922e+00 -3.530257e+00 1.311220e+00 Atom coordinates: 166 C 4.808029e+00 -5.257682e+00 2.626199e+00 2.544299e+00 -2.782245e+00 1.389725e+00 Atom coordinates: 167 C 5.789077e+00 -4.148638e+00 3.807144e-01 3.063448e+00 -2.195364e+00 2.014654e-01 Atom coordinates: 168 C 6.897082e+00 -1.716314e+00 5.241712e-01 3.649778e+00 -9.082343e-01 2.773794e-01 Atom coordinates: 169 C 7.108252e+00 -2.555243e-01 -1.725570e+00 3.761525e+00 -1.352177e-01 -9.131323e-01 Atom coordinates: 170 C 6.685333e+00 2.387161e+00 -1.589244e+00 3.537726e+00 1.263231e+00 -8.409915e-01 Atom coordinates: 171 C 6.058839e+00 3.712911e+00 -3.840314e+00 3.206199e+00 1.964788e+00 -2.032207e+00 Atom coordinates: 172 C 4.239292e+00 5.686184e+00 -3.711295e+00 2.243337e+00 3.008999e+00 -1.963933e+00 Atom coordinates: 173 C 2.982612e+00 6.430110e+00 -5.962542e+00 1.578330e+00 3.402667e+00 -3.155241e+00 Atom coordinates: 174 C 3.780427e-01 7.064527e+00 -5.836980e+00 2.000516e-01 3.738386e+00 -3.088797e+00 Atom coordinates: 175 C -1.083070e+00 6.976389e+00 -8.094626e+00 -5.731357e-01 3.691746e+00 -4.283492e+00 Atom coordinates: 176 C -2.823572e+00 6.510420e+00 1.061438e+01 -1.494170e+00 3.445166e+00 5.616888e+00 Atom coordinates: 177 C -4.099401e+00 5.791166e+00 8.354661e+00 -2.169310e+00 3.064553e+00 4.421096e+00 Atom coordinates: 178 C -5.965162e+00 3.880462e+00 8.483927e+00 -3.156628e+00 2.053452e+00 4.489501e+00 Atom coordinates: 179 C -6.640076e+00 2.574046e+00 6.228402e+00 -3.513777e+00 1.362126e+00 3.295928e+00 Atom coordinates: 180 C -7.135546e+00 -5.762318e-02 6.364085e+00 -3.775968e+00 -3.049287e-02 3.367729e+00 Atom coordinates: 181 C -6.972438e+00 -1.520418e+00 4.119826e+00 -3.689655e+00 -8.045707e-01 2.180118e+00 Atom coordinates: 182 C -5.926700e+00 -3.992440e+00 4.262875e+00 -3.136275e+00 -2.112708e+00 2.255816e+00 Atom coordinates: 183 C -4.972209e+00 -5.120234e+00 2.020233e+00 -2.631180e+00 -2.709511e+00 1.069061e+00 Atom coordinates: 184 C -2.738406e+00 -6.596528e+00 2.169042e+00 -1.449102e+00 -3.490732e+00 1.147807e+00 Atom coordinates: 185 C -1.314208e+00 -7.014830e+00 -7.540157e-02 -6.954487e-01 -3.712088e+00 -3.990079e-02 Atom coordinates: 186 C 1.358326e+00 -7.006303e+00 7.552744e-02 7.187953e-01 -3.707576e+00 3.996740e-02 Atom coordinates: 187 C 2.779934e+00 -6.578961e+00 -2.168966e+00 1.471078e+00 -3.481436e+00 -1.147768e+00 Atom coordinates: 188 C 5.004705e+00 -5.088978e+00 -2.020046e+00 2.648376e+00 -2.692971e+00 -1.068962e+00 Atom coordinates: 189 C 5.952214e+00 -3.955227e+00 -4.262691e+00 3.149776e+00 -2.093016e+00 -2.255719e+00 Atom coordinates: 190 C 6.981555e+00 -1.476985e+00 -4.119639e+00 3.694480e+00 -7.815867e-01 -2.180019e+00 Atom coordinates: 191 C 7.134878e+00 -1.297296e-02 -6.364315e+00 3.775615e+00 -6.864995e-03 -3.367850e+00 Atom coordinates: 192 C 6.621993e+00 2.614662e+00 -6.228537e+00 3.504208e+00 1.383620e+00 -3.296000e+00 Atom coordinates: 193 C 5.939009e+00 3.916766e+00 -8.484180e+00 3.142788e+00 2.072663e+00 -4.489635e+00 Atom coordinates: 194 C 4.062488e+00 5.816212e+00 -8.354720e+00 2.149776e+00 3.077807e+00 -4.421127e+00 Atom coordinates: 195 C 2.782225e+00 6.527387e+00 -1.061430e+01 1.472290e+00 3.454145e+00 -5.616844e+00 Atom coordinates: 196 C 1.561951e-01 7.071997e+00 -1.048912e+01 8.265488e-02 3.742340e+00 -5.550601e+00 Atom coordinates: 197 C -5.855032e-02 7.056858e+00 -1.512598e+01 -3.098350e-02 3.734328e+00 -8.004322e+00 Atom coordinates: 198 C -2.900116e-01 7.062939e+00 -1.977301e+01 -1.534675e-01 3.737546e+00 -1.046343e+01 Atom coordinates: 199 C -4.998591e-01 7.024401e+00 -2.442961e+01 -2.645140e-01 3.717153e+00 -1.292759e+01 Atom coordinates: 200 C -7.137715e-01 6.982199e+00 -2.905225e+01 -3.777116e-01 3.694821e+00 -1.537379e+01 Atom coordinates: 201 C -9.586945e-01 6.925406e+00 -3.372217e+01 -5.073193e-01 3.664767e+00 -1.784500e+01 Atom coordinates: 202 C -3.022520e+00 6.410791e+00 5.962338e+00 -1.599449e+00 3.392444e+00 3.155134e+00 Atom coordinates: 203 C -4.275278e+00 5.659772e+00 3.711307e+00 -2.262380e+00 2.995022e+00 1.963939e+00 Atom coordinates: 204 C -6.083538e+00 3.675922e+00 3.840561e+00 -3.219270e+00 1.945214e+00 2.032338e+00 Atom coordinates: 205 C -6.701595e+00 2.345661e+00 1.589520e+00 -3.546331e+00 1.241270e+00 8.411376e-01 Atom coordinates: 206 C -7.107982e+00 -2.998817e-01 1.725881e+00 -3.761382e+00 -1.586906e-01 9.132968e-01 Atom coordinates: 207 C -6.887304e+00 -1.759788e+00 -5.242351e-01 -3.644604e+00 -9.312395e-01 -2.774133e-01 Atom coordinates: 208 C -5.762326e+00 -4.184616e+00 -3.805627e-01 -3.049292e+00 -2.214403e+00 -2.013851e-01 Atom coordinates: 209 C -4.774997e+00 -5.288177e+00 -2.626521e+00 -2.526820e+00 -2.798383e+00 -1.389895e+00 Atom coordinates: 210 C -2.490020e+00 -6.687015e+00 -2.477712e+00 -1.317662e+00 -3.538616e+00 -1.311149e+00 Atom coordinates: 211 C -1.058262e+00 -7.062090e+00 -4.717535e+00 -5.600084e-01 -3.737097e+00 -2.496412e+00 Atom coordinates: 212 C 1.623484e+00 -6.961797e+00 -4.567007e+00 8.591107e-01 -3.684024e+00 -2.416756e+00 Atom coordinates: 213 C 3.023283e+00 -6.477255e+00 -6.806483e+00 1.599852e+00 -3.427616e+00 -3.601836e+00 Atom coordinates: 214 C 5.194497e+00 -4.914751e+00 -6.657678e+00 2.748809e+00 -2.600774e+00 -3.523091e+00 Atom coordinates: 215 C 6.100029e+00 -3.740453e+00 -8.906890e+00 3.227996e+00 -1.979363e+00 -4.713323e+00 Atom coordinates: 216 C 7.040207e+00 -1.240718e+00 -8.763588e+00 3.725517e+00 -6.565599e-01 -4.637491e+00 Atom coordinates: 217 C 7.160387e+00 2.286161e-01 -1.101411e+01 3.789113e+00 1.209784e-01 -5.828414e+00 Atom coordinates: 218 C 6.554904e+00 2.844519e+00 -1.087931e+01 3.468706e+00 1.505254e+00 -5.757080e+00 Atom coordinates: 219 C 5.836305e+00 4.117011e+00 -1.312303e+01 3.088440e+00 2.178628e+00 -6.944408e+00 Atom coordinates: 220 C 3.882525e+00 5.960188e+00 -1.299520e+01 2.054544e+00 3.153995e+00 -6.876765e+00 Atom coordinates: 221 C 2.569358e+00 6.605212e+00 -1.525216e+01 1.359646e+00 3.495328e+00 -8.071098e+00 Atom coordinates: 222 C 3.698421e+00 6.083935e+00 -1.765179e+01 1.957120e+00 3.219480e+00 -9.340923e+00 Atom coordinates: 223 C 2.379807e+00 6.699339e+00 -1.989683e+01 1.259340e+00 3.545137e+00 -1.052895e+01 Atom coordinates: 224 C 3.512531e+00 6.187597e+00 -2.228275e+01 1.858751e+00 3.274335e+00 -1.179152e+01 Atom coordinates: 225 C 2.158327e+00 6.759659e+00 -2.455435e+01 1.142137e+00 3.577057e+00 -1.299360e+01 Atom coordinates: 226 C 3.319355e+00 6.323413e+00 -2.693152e+01 1.756527e+00 3.346206e+00 -1.425155e+01 Atom coordinates: 227 C 1.943791e+00 6.794569e+00 -2.917610e+01 1.028610e+00 3.595531e+00 -1.543933e+01 Atom coordinates: 228 C 3.114128e+00 6.355936e+00 -3.159155e+01 1.647926e+00 3.363416e+00 -1.671753e+01 Atom coordinates: 229 C 1.745748e+00 6.830156e+00 -3.383003e+01 9.238101e-01 3.614363e+00 -1.790208e+01 Atom coordinates: 230 C 2.938355e+00 6.472880e+00 -3.620016e+01 1.554910e+00 3.425300e+00 -1.915630e+01 Atom coordinates: 231 C -3.215938e+00 6.303391e+00 1.321910e+00 -1.701801e+00 3.335611e+00 6.995246e-01 Atom coordinates: 232 C -4.444364e+00 5.503261e+00 -9.354769e-01 -2.351856e+00 2.912200e+00 -4.950331e-01 Atom coordinates: 233 C -6.176851e+00 3.465882e+00 -8.052728e-01 -3.268649e+00 1.834066e+00 -4.261320e-01 Atom coordinates: 234 C -6.760237e+00 2.117801e+00 -3.057819e+00 -3.577363e+00 1.120692e+00 -1.618128e+00 Atom coordinates: 235 C -7.075701e+00 -5.450118e-01 -2.921106e+00 -3.744300e+00 -2.884078e-01 -1.545783e+00 Atom coordinates: 236 C -6.810163e+00 -1.992568e+00 -5.165278e+00 -3.603783e+00 -1.054422e+00 -2.733347e+00 Atom coordinates: 237 C -5.598837e+00 -4.386745e+00 -5.021806e+00 -2.962777e+00 -2.321365e+00 -2.657425e+00 Atom coordinates: 238 C -4.566188e+00 -5.446302e+00 -7.264367e+00 -2.416322e+00 -2.882059e+00 -3.844137e+00 Atom coordinates: 239 C -2.240695e+00 -6.763640e+00 -7.115380e+00 -1.185725e+00 -3.579164e+00 -3.765297e+00 Atom coordinates: 240 C -7.899656e-01 -7.087330e+00 -9.363564e+00 -4.180318e-01 -3.750454e+00 -4.954985e+00 Atom coordinates: 241 C 1.875022e+00 -6.895258e+00 -9.212499e+00 9.922187e-01 -3.648814e+00 -4.875044e+00 Atom coordinates: 242 C 3.263922e+00 -6.379795e+00 -1.145516e+01 1.727193e+00 -3.376042e+00 -6.061808e+00 Atom coordinates: 243 C 5.389588e+00 -4.735975e+00 -1.130679e+01 2.852047e+00 -2.506170e+00 -5.983295e+00 Atom coordinates: 244 C 6.249137e+00 -3.537937e+00 -1.354249e+01 3.306901e+00 -1.872196e+00 -7.166378e+00 Atom coordinates: 245 C 7.109322e+00 -9.977841e-01 -1.340003e+01 3.762091e+00 -5.280046e-01 -7.090989e+00 Atom coordinates: 246 C 7.156686e+00 4.779114e-01 -1.565259e+01 3.787155e+00 2.528998e-01 -8.282993e+00 Atom coordinates: 247 C 6.468454e+00 3.052562e+00 -1.551750e+01 3.422958e+00 1.615346e+00 -8.211508e+00 Atom coordinates: 248 C 5.712540e+00 4.313871e+00 -1.777952e+01 3.022946e+00 2.282802e+00 -9.408519e+00 Atom coordinates: 249 C 6.396354e+00 3.286860e+00 -2.015831e+01 3.384804e+00 1.739331e+00 -1.066732e+01 Atom coordinates: 250 C 5.571632e+00 4.499326e+00 -2.241132e+01 2.948381e+00 2.380940e+00 -1.185956e+01 Atom coordinates: 251 C 6.302152e+00 3.494172e+00 -2.481997e+01 3.334955e+00 1.849036e+00 -1.313416e+01 Atom coordinates: 252 C 5.469911e+00 4.686257e+00 -2.705826e+01 2.894552e+00 2.479860e+00 -1.431862e+01 Atom coordinates: 253 C 6.188252e+00 3.674748e+00 -2.944602e+01 3.274682e+00 1.944593e+00 -1.558216e+01 Atom coordinates: 254 C 5.294246e+00 4.824974e+00 -3.173506e+01 2.801594e+00 2.553266e+00 -1.679347e+01 Atom coordinates: 255 C 6.118383e+00 3.925229e+00 -3.412533e+01 3.237709e+00 2.077142e+00 -1.805835e+01 Atom coordinates: 256 C 5.179580e+00 5.098182e+00 -3.631140e+01 2.740916e+00 2.697842e+00 -1.921517e+01 Atom coordinates: 257 C -3.413839e+00 6.192497e+00 -3.326044e+00 -1.806526e+00 3.276928e+00 -1.760067e+00 Atom coordinates: 258 C -4.609866e+00 5.353367e+00 -5.576707e+00 -2.439436e+00 2.832880e+00 -2.951066e+00 Atom coordinates: 259 C -6.277590e+00 3.252391e+00 -5.446328e+00 -3.321958e+00 1.721091e+00 -2.882072e+00 Atom coordinates: 260 C -6.802505e+00 1.879374e+00 -7.697437e+00 -3.599731e+00 9.945217e-01 -4.073308e+00 Atom coordinates: 261 C -7.027027e+00 -7.826600e-01 -7.559925e+00 -3.718543e+00 -4.141658e-01 -4.000540e+00 Atom coordinates: 262 C -6.712638e+00 -2.227277e+00 -9.813376e+00 -3.552175e+00 -1.178624e+00 -5.193015e+00 Atom coordinates: 263 C -5.422716e+00 -4.570528e+00 -9.669259e+00 -2.869578e+00 -2.418619e+00 -5.116751e+00 Atom coordinates: 264 C -4.368288e+00 -5.605101e+00 -1.191116e+01 -2.311599e+00 -2.966092e+00 -6.303116e+00 Atom coordinates: 265 C -1.984459e+00 -6.848008e+00 -1.176278e+01 -1.050130e+00 -3.623810e+00 -6.224598e+00 Atom coordinates: 266 C -5.294222e-01 -7.112085e+00 -1.399749e+01 -2.801582e-01 -3.763553e+00 -7.407155e+00 Atom coordinates: 267 C 2.132884e+00 -6.830575e+00 -1.384670e+01 1.128674e+00 -3.614585e+00 -7.327359e+00 Atom coordinates: 268 C 3.501128e+00 -6.247118e+00 -1.609648e+01 1.852717e+00 -3.305832e+00 -8.517892e+00 Atom coordinates: 269 C 5.552561e+00 -4.547054e+00 -1.594723e+01 2.938289e+00 -2.406197e+00 -8.438908e+00 Atom coordinates: 270 C 6.392767e+00 -3.327108e+00 -1.819791e+01 3.382907e+00 -1.760630e+00 -9.629920e+00 Atom coordinates: 271 C 7.165565e+00 -7.537033e-01 -1.805581e+01 3.791854e+00 -3.988426e-01 -9.554722e+00 Atom coordinates: 272 C 7.179265e+00 7.113777e-01 -2.029052e+01 3.799103e+00 3.764449e-01 -1.073728e+01 Atom coordinates: 273 C 7.194703e+00 -5.217761e-01 -2.268855e+01 3.807273e+00 -2.761120e-01 -1.200626e+01 Atom coordinates: 274 C 7.174248e+00 9.575596e-01 -2.495151e+01 3.796448e+00 5.067187e-01 -1.320377e+01 Atom coordinates: 275 C 7.260888e+00 -2.653858e-01 -2.732649e+01 3.842296e+00 -1.404361e-01 -1.446056e+01 Atom coordinates: 276 C 7.126366e+00 1.196650e+00 -2.957517e+01 3.771111e+00 6.332401e-01 -1.565050e+01 Atom coordinates: 277 C 7.255550e+00 -1.808136e-02 -3.200312e+01 3.839471e+00 -9.568244e-03 -1.693532e+01 Atom coordinates: 278 C 7.209884e+00 1.418474e+00 -3.423150e+01 3.815306e+00 7.506240e-01 -1.811453e+01 Atom coordinates: 279 C 7.559059e+00 1.069092e-01 -3.655006e+01 4.000082e+00 5.657390e-02 -1.934146e+01 Atom coordinates: 280 C -3.594299e+00 6.066406e+00 -7.967701e+00 -1.902021e+00 3.210204e+00 -4.216326e+00 Atom coordinates: 281 C -4.769891e+00 5.188534e+00 -1.022770e+01 -2.524118e+00 2.745654e+00 -5.412268e+00 Atom coordinates: 282 C -6.361881e+00 3.034251e+00 -1.009638e+01 -3.366562e+00 1.605656e+00 -5.342774e+00 Atom coordinates: 283 C -6.853176e+00 1.653297e+00 -1.234235e+01 -3.626544e+00 8.748873e-01 -6.531292e+00 Atom coordinates: 284 C -6.987485e+00 -1.032315e+00 -1.220531e+01 -3.697618e+00 -5.462776e-01 -6.458774e+00 Atom coordinates: 285 C -6.611357e+00 -2.456411e+00 -1.444685e+01 -3.498580e+00 -1.299877e+00 -7.644945e+00 Atom coordinates: 286 C -5.244072e+00 -4.753463e+00 -1.430258e+01 -2.775043e+00 -2.515424e+00 -7.568599e+00 Atom coordinates: 287 C -4.138356e+00 -5.745701e+00 -1.655646e+01 -2.189924e+00 -3.040494e+00 -8.761301e+00 Atom coordinates: 288 C -1.732788e+00 -6.895262e+00 -1.640701e+01 -9.169520e-01 -3.648815e+00 -8.682216e+00 Atom coordinates: 289 C -2.701985e-01 -7.136057e+00 -1.865204e+01 -1.429829e-01 -3.776238e+00 -9.870235e+00 Atom coordinates: 290 C 2.394322e+00 -6.759440e+00 -1.850161e+01 1.267021e+00 -3.576942e+00 -9.790629e+00 Atom coordinates: 291 C 3.733206e+00 -6.140687e+00 -2.072935e+01 1.975527e+00 -3.249511e+00 -1.096950e+01 Atom coordinates: 292 C 5.744340e+00 -4.359910e+00 -2.058124e+01 3.039774e+00 -2.307165e+00 -1.089112e+01 Atom coordinates: 293 C 6.514428e+00 -3.091776e+00 -2.283102e+01 3.447287e+00 -1.636097e+00 -1.208166e+01 Atom coordinates: 294 C 5.917463e+00 -4.162835e+00 -2.524302e+01 3.131386e+00 -2.202877e+00 -1.335803e+01 Atom coordinates: 295 C 6.655108e+00 -2.894497e+00 -2.746521e+01 3.521731e+00 -1.531702e+00 -1.453396e+01 Atom coordinates: 296 C 6.031258e+00 -3.946848e+00 -2.986954e+01 3.191604e+00 -2.088582e+00 -1.580628e+01 Atom coordinates: 297 C 6.742280e+00 -2.659703e+00 -3.214420e+01 3.567861e+00 -1.407454e+00 -1.700998e+01 Atom coordinates: 298 C 6.268131e+00 -3.766766e+00 -3.451554e+01 3.316952e+00 -1.993287e+00 -1.826483e+01 Atom coordinates: 299 C 7.115614e+00 -2.428953e+00 -3.668744e+01 3.765421e+00 -1.285347e+00 -1.941416e+01 Atom coordinates: 300 C -1.295645e+00 6.944157e+00 -1.273770e+01 -6.856259e-01 3.674690e+00 -6.740501e+00 Atom coordinates: 301 C -3.790847e+00 5.943981e+00 -1.261184e+01 -2.006030e+00 3.145419e+00 -6.673898e+00 Atom coordinates: 302 C -4.921227e+00 5.013015e+00 -1.486301e+01 -2.604201e+00 2.652773e+00 -7.865168e+00 Atom coordinates: 303 C -6.436164e+00 2.814472e+00 -1.473083e+01 -3.405871e+00 1.489354e+00 -7.795221e+00 Atom coordinates: 304 C -6.877194e+00 1.405815e+00 -1.699206e+01 -3.639254e+00 7.439252e-01 -8.991808e+00 Atom coordinates: 305 C -6.917983e+00 -1.263909e+00 -1.685359e+01 -3.660839e+00 -6.688318e-01 -8.918536e+00 Atom coordinates: 306 C -6.521399e+00 -2.682277e+00 -1.909911e+01 -3.450976e+00 -1.419400e+00 -1.010681e+01 Atom coordinates: 307 C -5.062415e+00 -4.946637e+00 -1.895552e+01 -2.678915e+00 -2.617648e+00 -1.003083e+01 Atom coordinates: 308 C -3.929067e+00 -5.888200e+00 -2.118670e+01 -2.079172e+00 -3.115901e+00 -1.121152e+01 Atom coordinates: 309 C -1.473605e+00 -6.962046e+00 -2.103752e+01 -7.797980e-01 -3.684156e+00 -1.113258e+01 Atom coordinates: 310 C 7.841025e-03 -7.119924e+00 -2.329036e+01 4.149292e-03 -3.767702e+00 -1.232473e+01 Atom coordinates: 311 C 2.625225e+00 -6.659537e+00 -2.313854e+01 1.389209e+00 -3.524075e+00 -1.224439e+01 Atom coordinates: 312 C 3.965819e+00 -6.016148e+00 -2.539107e+01 2.098621e+00 -3.183608e+00 -1.343638e+01 Atom coordinates: 313 C 2.890746e+00 -6.578126e+00 -2.776756e+01 1.529717e+00 -3.480994e+00 -1.469396e+01 Atom coordinates: 314 C 4.171594e+00 -5.824845e+00 -3.001915e+01 2.207513e+00 -3.082375e+00 -1.588545e+01 Atom coordinates: 315 C 3.133370e+00 -6.434904e+00 -3.244598e+01 1.658108e+00 -3.405205e+00 -1.716968e+01 Atom coordinates: 316 C 4.423504e+00 -5.756171e+00 -3.466430e+01 2.340817e+00 -3.046035e+00 -1.834356e+01 Atom coordinates: 317 C 3.382564e+00 -6.599595e+00 -3.700349e+01 1.789976e+00 -3.492355e+00 -1.958140e+01 Atom coordinates: 318 C -1.515291e+00 6.881901e+00 -1.739289e+01 -8.018573e-01 3.641745e+00 -9.203922e+00 Atom coordinates: 319 C -3.962533e+00 5.802201e+00 -1.726526e+01 -2.096882e+00 3.070392e+00 -9.136382e+00 Atom coordinates: 320 C -5.076410e+00 4.857053e+00 -1.951233e+01 -2.686320e+00 2.570242e+00 -1.032548e+01 Atom coordinates: 321 C -6.529477e+00 2.586911e+00 -1.938120e+01 -3.455251e+00 1.368934e+00 -1.025609e+01 Atom coordinates: 322 C -6.905175e+00 1.169780e+00 -2.162125e+01 -3.654061e+00 6.190208e-01 -1.144147e+01 Atom coordinates: 323 C -6.857433e+00 -1.503965e+00 -2.148265e+01 -3.628797e+00 -7.958642e-01 -1.136813e+01 Atom coordinates: 324 C -6.383028e+00 -2.910226e+00 -2.374345e+01 -3.377753e+00 -1.540025e+00 -1.256449e+01 Atom coordinates: 325 C -4.865381e+00 -5.094114e+00 -2.359813e+01 -2.574649e+00 -2.695689e+00 -1.248759e+01 Atom coordinates: 326 C -3.716618e+00 -6.029537e+00 -2.584803e+01 -1.966750e+00 -3.190694e+00 -1.367819e+01 Atom coordinates: 327 C -1.208914e+00 -7.019777e+00 -2.569894e+01 -6.397295e-01 -3.714706e+00 -1.359929e+01 Atom coordinates: 328 C 2.589244e-01 -7.131124e+00 -2.791927e+01 1.370169e-01 -3.773628e+00 -1.477424e+01 Atom coordinates: 329 C -9.539491e-01 -6.998700e+00 -3.033254e+01 -5.048081e-01 -3.703552e+00 -1.605129e+01 Atom coordinates: 330 C 5.170855e-01 -7.084739e+00 -3.260054e+01 2.736299e-01 -3.749082e+00 -1.725146e+01 Atom coordinates: 331 C -6.779834e-01 -7.092254e+00 -3.497512e+01 -3.587734e-01 -3.753059e+00 -1.850804e+01 Atom coordinates: 332 C 9.044361e-01 -7.266633e+00 -3.715213e+01 4.786070e-01 -3.845337e+00 -1.966006e+01 Atom coordinates: 333 C -1.728197e+00 6.810626e+00 -2.202206e+01 -9.145227e-01 3.604028e+00 -1.165357e+01 Atom coordinates: 334 C -4.133569e+00 5.657511e+00 -2.189481e+01 -2.187390e+00 2.993826e+00 -1.158623e+01 Atom coordinates: 335 C -5.216071e+00 4.654654e+00 -2.416356e+01 -2.760226e+00 2.463137e+00 -1.278680e+01 Atom coordinates: 336 C -6.575097e+00 2.363301e+00 -2.403031e+01 -3.479391e+00 1.250605e+00 -1.271629e+01 Atom coordinates: 337 C -6.943905e+00 9.408377e-01 -2.628035e+01 -3.674556e+00 4.978699e-01 -1.390696e+01 Atom coordinates: 338 C -6.798942e+00 -1.755004e+00 -2.614246e+01 -3.597845e+00 -9.287083e-01 -1.383399e+01 Atom coordinates: 339 C -6.274667e+00 -3.124232e+00 -2.836941e+01 -3.320411e+00 -1.653272e+00 -1.501244e+01 Atom coordinates: 340 C -4.670334e+00 -5.273840e+00 -2.822373e+01 -2.471434e+00 -2.790796e+00 -1.493536e+01 Atom coordinates: 341 C -3.441774e+00 -6.110973e+00 -3.048257e+01 -1.821309e+00 -3.233788e+00 -1.613068e+01 Atom coordinates: 342 C -4.431514e+00 -5.420523e+00 -3.290257e+01 -2.345056e+00 -2.868417e+00 -1.741129e+01 Atom coordinates: 343 C -3.256750e+00 -6.278489e+00 -3.512442e+01 -1.723398e+00 -3.322433e+00 -1.858704e+01 Atom coordinates: 344 C -4.468114e+00 -5.690711e+00 -3.746726e+01 -2.364424e+00 -3.011394e+00 -1.982682e+01 Atom coordinates: 345 C -1.935014e+00 6.766371e+00 -2.667638e+01 -1.023965e+00 3.580609e+00 -1.411653e+01 Atom coordinates: 346 C -4.331433e+00 5.517700e+00 -2.655148e+01 -2.292095e+00 2.919841e+00 -1.405044e+01 Atom coordinates: 347 C -5.352506e+00 4.474465e+00 -2.878779e+01 -2.832424e+00 2.367785e+00 -1.523384e+01 Atom coordinates: 348 C -6.641248e+00 2.131431e+00 -2.865438e+01 -3.514397e+00 1.127905e+00 -1.516324e+01 Atom coordinates: 349 C -6.896900e+00 6.744752e-01 -3.092365e+01 -3.649682e+00 3.569169e-01 -1.636409e+01 Atom coordinates: 350 C -6.666280e+00 -1.958113e+00 -3.078333e+01 -3.527643e+00 -1.036189e+00 -1.628984e+01 Atom coordinates: 351 C -6.128176e+00 -3.320276e+00 -3.305078e+01 -3.242891e+00 -1.757015e+00 -1.748972e+01 Atom coordinates: 352 C -6.624254e+00 -2.224552e+00 -3.542353e+01 -3.505404e+00 -1.177182e+00 -1.874532e+01 Atom coordinates: 353 C -6.119724e+00 -3.732873e+00 -3.760989e+01 -3.238419e+00 -1.975352e+00 -1.990230e+01 Atom coordinates: 354 C -2.146610e+00 6.628083e+00 -3.132744e+01 -1.135937e+00 3.507431e+00 -1.657777e+01 Atom coordinates: 355 C -4.451694e+00 5.327084e+00 -3.120195e+01 -2.355735e+00 2.818972e+00 -1.651136e+01 Atom coordinates: 356 C -5.454553e+00 4.283249e+00 -3.346994e+01 -2.886425e+00 2.266598e+00 -1.771153e+01 Atom coordinates: 357 C -6.675282e+00 1.869867e+00 -3.333375e+01 -3.532407e+00 9.894909e-01 -1.763946e+01 Atom coordinates: 358 C -6.955190e+00 4.501898e-01 -3.556270e+01 -3.680528e+00 2.382302e-01 -1.881897e+01 Atom coordinates: 359 C -6.919630e+00 1.809395e+00 -3.790632e+01 -3.661710e+00 9.574906e-01 -2.005916e+01 Atom coordinates: 360 C -2.338750e+00 6.569662e+00 -3.596893e+01 -1.237613e+00 3.476515e+00 -1.903394e+01 Atom coordinates: 361 C -1.058791e+00 7.103069e+00 -3.831253e+01 -5.602881e-01 3.758782e+00 -2.027412e+01 Atom coordinates: 362 C -4.631441e+00 5.178975e+00 -3.584332e+01 -2.450853e+00 2.740596e+00 -1.896747e+01 Atom coordinates: 363 C -5.808328e+00 4.111239e+00 -3.803986e+01 -3.073635e+00 2.175574e+00 -2.012983e+01 Atom coordinates: 364 C -1.534330e+00 7.071328e+00 3.842612e+01 -8.119323e-01 3.741985e+00 2.033422e+01 Atom coordinates: 365 C 1.490548e+00 7.081939e+00 -3.842604e+01 7.887640e-01 3.747600e+00 -2.033418e+01 Atom coordinates: 366 H 2.157451e+00 7.454175e+00 4.001225e+01 1.141674e+00 3.944579e+00 2.117357e+01 Atom coordinates: 367 H 7.704200e+00 9.538642e-01 3.960096e+01 4.076887e+00 5.047632e-01 2.095592e+01 Atom coordinates: 368 H 5.645305e+00 5.166195e+00 3.984482e+01 2.987367e+00 2.733833e+00 2.108497e+01 Atom coordinates: 369 H 3.987983e+00 -6.739800e+00 3.916589e+01 2.110350e+00 -3.566548e+00 2.072570e+01 Atom coordinates: 370 H 6.994483e+00 -3.150336e+00 3.942481e+01 3.701321e+00 -1.667086e+00 2.086271e+01 Atom coordinates: 371 H -4.532843e+00 -6.600432e+00 3.870473e+01 -2.398677e+00 -3.492798e+00 2.048166e+01 Atom coordinates: 372 H -1.112110e-02 -7.793137e+00 3.897486e+01 -5.885033e-03 -4.123950e+00 2.062460e+01 Atom coordinates: 373 H -8.039945e+00 1.137571e+00 3.825916e+01 -4.254556e+00 6.019768e-01 2.024588e+01 Atom coordinates: 374 H -7.221825e+00 -3.468275e+00 3.850710e+01 -3.821625e+00 -1.835332e+00 2.037708e+01 Atom coordinates: 375 H -6.056761e+00 4.637831e+00 3.816094e+01 -3.205100e+00 2.454234e+00 2.019390e+01 Atom coordinates: 376 H 6.028084e+00 4.677445e+00 -3.816064e+01 3.189925e+00 2.475197e+00 -2.019374e+01 Atom coordinates: 377 H 8.030173e+00 1.188610e+00 -3.825961e+01 4.249384e+00 6.289854e-01 -2.024611e+01 Atom coordinates: 378 H 7.241001e+00 -3.422030e+00 -3.850744e+01 3.831773e+00 -1.810860e+00 -2.037726e+01 Atom coordinates: 379 H 4.573921e+00 -6.572798e+00 -3.870461e+01 2.420415e+00 -3.478175e+00 -2.048160e+01 Atom coordinates: 380 H 5.980688e-02 -7.796315e+00 -3.897469e+01 3.164844e-02 -4.125632e+00 -2.062451e+01 Atom coordinates: 381 H -3.947223e+00 -6.766931e+00 -3.916547e+01 -2.088780e+00 -3.580906e+00 -2.072548e+01 Atom coordinates: 382 H -6.972445e+00 -3.192964e+00 -3.942512e+01 -3.689659e+00 -1.689644e+00 -2.086287e+01 Atom coordinates: 383 H -7.706890e+00 9.036851e-01 -3.960182e+01 -4.078310e+00 4.782096e-01 -2.095638e+01 Atom coordinates: 384 H -2.203956e+00 7.438659e+00 -4.001248e+01 -1.166283e+00 3.936369e+00 -2.117369e+01 Atom coordinates: 385 H -5.674716e+00 5.129307e+00 -3.984541e+01 -3.002930e+00 2.714312e+00 -2.108528e+01 Atom coordinates: 386 H -2.552129e+00 7.383464e+00 4.020816e+01 -1.350529e+00 3.907161e+00 2.127724e+01 Atom coordinates: 387 H 2.506437e+00 7.401416e+00 -4.020752e+01 1.326349e+00 3.916660e+00 -2.127690e+01 Atom coordinates: 388 C 5.335698e+00 1.241368e+01 -1.359806e+01 2.823530e+00 6.569036e+00 -7.195784e+00 Atom coordinates: 389 C 4.587402e+00 1.272861e+01 -1.113864e+01 2.427549e+00 6.735689e+00 -5.894315e+00 Atom coordinates: 390 C 6.406533e+00 1.189168e+01 -9.353908e+00 3.390191e+00 6.292807e+00 -4.949875e+00 Atom coordinates: 391 C 8.379587e+00 1.061860e+01 -1.045010e+01 4.434286e+00 5.619121e+00 -5.529957e+00 Atom coordinates: 392 S 8.204763e+00 1.076208e+01 -1.376179e+01 4.341773e+00 5.695045e+00 -7.282423e+00 Atom coordinates: 393 H 2.706420e+00 1.337860e+01 -1.056799e+01 1.432176e+00 7.079651e+00 -5.592340e+00 Atom coordinates: 394 H 6.125667e+00 1.207392e+01 -7.307651e+00 3.241563e+00 6.389241e+00 -3.867042e+00 Atom coordinates: 395 C -5.342529e+00 1.240292e+01 -2.338561e+01 -2.827145e+00 6.563343e+00 -1.237513e+01 Atom coordinates: 396 C -6.113252e+00 1.206288e+01 -2.096214e+01 -3.234994e+00 6.383404e+00 -1.109269e+01 Atom coordinates: 397 C -4.257827e+00 1.281216e+01 -1.916036e+01 -2.253145e+00 6.779905e+00 -1.013922e+01 Atom coordinates: 398 C -1.978812e+00 1.337729e+01 -2.025464e+01 -1.047142e+00 7.078955e+00 -1.071830e+01 Atom coordinates: 399 S -2.222173e+00 1.334416e+01 -2.357182e+01 -1.175923e+00 7.061423e+00 -1.247367e+01 Atom coordinates: 400 H -6.434692e+00 1.194724e+01 -2.508106e+01 -3.405092e+00 6.322204e+00 -1.327233e+01 Atom coordinates: 401 H -7.880083e+00 1.114350e+01 -2.041153e+01 -4.169960e+00 5.896889e+00 -1.080132e+01 Atom coordinates: 402 H -4.589552e+00 1.273290e+01 -1.711554e+01 -2.428686e+00 6.737962e+00 -9.057156e+00 Atom coordinates: 403 C 1.269616e+01 4.633008e+00 -3.795370e+00 6.718516e+00 2.451682e+00 -2.008423e+00 Atom coordinates: 404 C 1.241249e+01 5.393663e+00 -1.335812e+00 6.568409e+00 2.854203e+00 -7.068814e-01 Atom coordinates: 405 C 1.305037e+01 3.495297e+00 4.486011e-01 6.905959e+00 1.849631e+00 2.373895e-01 Atom coordinates: 406 C 1.347721e+01 1.186307e+00 -6.472720e-01 7.131833e+00 6.277666e-01 -3.425216e-01 Atom coordinates: 407 S 1.346176e+01 1.412030e+00 -3.959063e+00 7.123656e+00 7.472142e-01 -2.095046e+00 Atom coordinates: 408 H 1.159532e+01 7.209035e+00 -7.645952e-01 6.135980e+00 3.814857e+00 -4.046063e-01 Atom coordinates: 409 H 1.299038e+01 3.824880e+00 2.494820e+00 6.874213e+00 2.024039e+00 1.320202e+00 Atom coordinates: 410 C 3.882769e-01 1.351789e+01 -1.895792e+01 2.054673e-01 7.153359e+00 -1.003210e+01 Atom coordinates: 411 C 2.717586e+00 1.323058e+01 -2.005407e+01 1.438085e+00 7.001322e+00 -1.061216e+01 Atom coordinates: 412 C 4.650528e+00 1.270668e+01 -1.826919e+01 2.460953e+00 6.724084e+00 -9.667638e+00 Atom coordinates: 413 C 3.874397e+00 1.294385e+01 -1.580999e+01 2.050243e+00 6.849589e+00 -8.366284e+00 Atom coordinates: 414 S 6.137088e-01 1.351496e+01 -1.564649e+01 3.247607e-01 7.151809e+00 -8.279767e+00 Atom coordinates: 415 H 3.049574e+00 1.319113e+01 -2.210046e+01 1.613765e+00 6.980446e+00 -1.169506e+01 Atom coordinates: 416 H 6.510837e+00 1.199925e+01 -1.884066e+01 3.445386e+00 6.349728e+00 -9.970050e+00 Atom coordinates: 417 C 1.010634e+01 8.992240e+00 -9.155198e+00 5.348043e+00 4.758488e+00 -4.844722e+00 Atom coordinates: 418 C 1.149555e+01 7.099250e+00 -1.025109e+01 6.083185e+00 3.756761e+00 -5.424642e+00 Atom coordinates: 419 C 1.243967e+01 5.333049e+00 -8.466602e+00 6.582789e+00 2.822128e+00 -4.480333e+00 Atom coordinates: 420 C 1.208003e+01 6.060814e+00 -6.007143e+00 6.392476e+00 3.207244e+00 -3.178843e+00 Atom coordinates: 421 S 1.025897e+01 8.825919e+00 -5.843460e+00 5.428812e+00 4.670475e+00 -3.092226e+00 Atom coordinates: 422 H 1.169413e+01 6.829849e+00 -1.229734e+01 6.188265e+00 3.614200e+00 -6.507473e+00 Atom coordinates: 423 H 1.320164e+01 3.493487e+00 -9.038058e+00 6.986008e+00 1.848674e+00 -4.782734e+00 Atom coordinates: 424 C 1.347789e+01 -1.186434e+00 6.472320e-01 7.132193e+00 -6.278341e-01 3.425004e-01 Atom coordinates: 425 C 1.305221e+01 -3.495894e+00 -4.487934e-01 6.906932e+00 -1.849948e+00 -2.374912e-01 Atom coordinates: 426 C 1.241400e+01 -5.394217e+00 1.335494e+00 6.569208e+00 -2.854497e+00 7.067132e-01 Atom coordinates: 427 C 1.269672e+01 -4.633582e+00 3.795067e+00 6.718813e+00 -2.451986e+00 2.008263e+00 Atom coordinates: 428 S 1.346157e+01 -1.411884e+00 3.958915e+00 7.123557e+00 -7.471367e-01 2.094967e+00 Atom coordinates: 429 H 1.299334e+01 -3.825214e+00 -2.495061e+00 6.875781e+00 -2.024216e+00 -1.320329e+00 Atom coordinates: 430 H 1.159729e+01 -7.210231e+00 7.641090e-01 6.137023e+00 -3.815490e+00 4.043491e-01 Atom coordinates: 431 S -2.221366e+00 -1.334429e+01 2.357218e+01 -1.175496e+00 -7.061494e+00 1.247386e+01 Atom coordinates: 432 C -5.342071e+00 -1.240365e+01 2.338652e+01 -2.826902e+00 -6.563731e+00 1.237561e+01 Atom coordinates: 433 C -6.113005e+00 -1.206301e+01 2.096327e+01 -3.234863e+00 -6.383470e+00 1.109329e+01 Atom coordinates: 434 C -1.978489e+00 -1.337649e+01 2.025489e+01 -1.046971e+00 -7.078536e+00 1.071842e+01 Atom coordinates: 435 C 2.717871e+00 -1.323106e+01 2.005394e+01 1.438235e+00 -7.001573e+00 1.061209e+01 Atom coordinates: 436 C -4.257735e+00 -1.281223e+01 1.916097e+01 -2.253096e+00 -6.779940e+00 1.013955e+01 Atom coordinates: 437 C 3.882458e-01 -1.351822e+01 1.895800e+01 2.054508e-01 -7.153536e+00 1.003214e+01 Atom coordinates: 438 C 4.650632e+00 -1.270669e+01 1.826915e+01 2.461008e+00 -6.724088e+00 9.667618e+00 Atom coordinates: 439 H 3.049398e+00 -1.319152e+01 2.210044e+01 1.613672e+00 -6.980653e+00 1.169505e+01 Atom coordinates: 440 H -7.878988e+00 -1.114235e+01 2.041297e+01 -4.169381e+00 -5.896279e+00 1.080208e+01 Atom coordinates: 441 S 6.133900e-01 -1.351509e+01 1.564652e+01 3.245920e-01 -7.151879e+00 8.279779e+00 Atom coordinates: 442 C 3.874531e+00 -1.294409e+01 1.580983e+01 2.050313e+00 -6.849715e+00 8.366201e+00 Atom coordinates: 443 H 6.511480e+00 -1.200022e+01 1.884061e+01 3.445727e+00 -6.350242e+00 9.970024e+00 Atom coordinates: 444 H -4.589589e+00 -1.273087e+01 1.711634e+01 -2.428706e+00 -6.736885e+00 9.057579e+00 Atom coordinates: 445 S 8.204950e+00 -1.076297e+01 1.376156e+01 4.341873e+00 -5.695517e+00 7.282305e+00 Atom coordinates: 446 C 5.335578e+00 -1.241337e+01 1.359803e+01 2.823466e+00 -6.568874e+00 7.195765e+00 Atom coordinates: 447 C 4.587317e+00 -1.272855e+01 1.113840e+01 2.427504e+00 -6.735659e+00 5.894188e+00 Atom coordinates: 448 C 8.379798e+00 -1.061930e+01 1.044981e+01 4.434398e+00 -5.619492e+00 5.529803e+00 Atom coordinates: 449 C 1.149599e+01 -7.099644e+00 1.025088e+01 6.083413e+00 -3.756970e+00 5.424531e+00 Atom coordinates: 450 C 6.406076e+00 -1.189131e+01 9.353773e+00 3.389949e+00 -6.292611e+00 4.949804e+00 Atom coordinates: 451 C 1.010697e+01 -8.993020e+00 9.154950e+00 5.348378e+00 -4.758901e+00 4.844591e+00 Atom coordinates: 452 C 1.244020e+01 -5.333798e+00 8.466463e+00 6.583069e+00 -2.822524e+00 4.480259e+00 Atom coordinates: 453 H 1.169600e+01 -6.831229e+00 1.229717e+01 6.189258e+00 -3.614931e+00 6.507381e+00 Atom coordinates: 454 H 2.706076e+00 -1.337755e+01 1.056775e+01 1.431994e+00 -7.079093e+00 5.592210e+00 Atom coordinates: 455 S 1.025972e+01 -8.826626e+00 5.843331e+00 5.429212e+00 -4.670849e+00 3.092157e+00 Atom coordinates: 456 C 1.208025e+01 -6.061134e+00 6.006931e+00 6.392591e+00 -3.207414e+00 3.178731e+00 Atom coordinates: 457 H 1.320231e+01 -3.493973e+00 9.037846e+00 6.986360e+00 -1.848931e+00 4.782622e+00 Atom coordinates: 458 H 6.124989e+00 -1.207391e+01 7.307564e+00 3.241205e+00 -6.389239e+00 3.866996e+00 Atom coordinates: 459 H -6.432740e+00 -1.194546e+01 2.508216e+01 -3.404059e+00 -6.321268e+00 1.327291e+01 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Mass: 9.232687e-01 -1.341068e-05 -1.218604e-07 4.885727e-01 -7.096625e-06 -6.448576e-08 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Core: 9.232899e-01 -1.327036e-05 -1.219683e-07 4.885839e-01 -7.022369e-06 -6.454285e-08 | i-th | occ/unocc | e[a.u.] | e[eV] | Energy of MO: 0 occ -1.743796e+00 -4.745148e+01 Energy of MO: 1 occ -1.732553e+00 -4.714556e+01 Energy of MO: 2 occ -1.715589e+00 -4.668393e+01 Energy of MO: 3 occ -1.693739e+00 -4.608935e+01 Energy of MO: 4 occ -1.693571e+00 -4.608477e+01 Energy of MO: 5 occ -1.692536e+00 -4.605662e+01 Energy of MO: 6 occ -1.683196e+00 -4.580246e+01 Energy of MO: 7 occ -1.682486e+00 -4.578313e+01 Energy of MO: 8 occ -1.667056e+00 -4.536325e+01 Energy of MO: 9 occ -1.666510e+00 -4.534841e+01 Energy of MO: 10 occ -1.663878e+00 -4.527678e+01 Energy of MO: 11 occ -1.645516e+00 -4.477714e+01 Energy of MO: 12 occ -1.644399e+00 -4.474673e+01 Energy of MO: 13 occ -1.630243e+00 -4.436152e+01 Energy of MO: 14 occ -1.618686e+00 -4.404703e+01 Energy of MO: 15 occ -1.616714e+00 -4.399339e+01 Energy of MO: 16 occ -1.592293e+00 -4.332884e+01 Energy of MO: 17 occ -1.586938e+00 -4.318312e+01 Energy of MO: 18 occ -1.583569e+00 -4.309146e+01 Energy of MO: 19 occ -1.560966e+00 -4.247639e+01 Energy of MO: 20 occ -1.560869e+00 -4.247375e+01 Energy of MO: 21 occ -1.551964e+00 -4.223143e+01 Energy of MO: 22 occ -1.551630e+00 -4.222235e+01 Energy of MO: 23 occ -1.551244e+00 -4.221183e+01 Energy of MO: 24 occ -1.550325e+00 -4.218684e+01 Energy of MO: 25 occ -1.544818e+00 -4.203698e+01 Energy of MO: 26 occ -1.537959e+00 -4.185032e+01 Energy of MO: 27 occ -1.536888e+00 -4.182119e+01 Energy of MO: 28 occ -1.519517e+00 -4.134848e+01 Energy of MO: 29 occ -1.519017e+00 -4.133488e+01 Energy of MO: 30 occ -1.510067e+00 -4.109134e+01 Energy of MO: 31 occ -1.509567e+00 -4.107773e+01 Energy of MO: 32 occ -1.502251e+00 -4.087866e+01 Energy of MO: 33 occ -1.498856e+00 -4.078628e+01 Energy of MO: 34 occ -1.495038e+00 -4.068238e+01 Energy of MO: 35 occ -1.489754e+00 -4.053859e+01 Energy of MO: 36 occ -1.487980e+00 -4.049031e+01 Energy of MO: 37 occ -1.477268e+00 -4.019883e+01 Energy of MO: 38 occ -1.471727e+00 -4.004805e+01 Energy of MO: 39 occ -1.468573e+00 -3.996221e+01 Energy of MO: 40 occ -1.465624e+00 -3.988197e+01 Energy of MO: 41 occ -1.464614e+00 -3.985449e+01 Energy of MO: 42 occ -1.459919e+00 -3.972672e+01 Energy of MO: 43 occ -1.452793e+00 -3.953282e+01 Energy of MO: 44 occ -1.444950e+00 -3.931940e+01 Energy of MO: 45 occ -1.437092e+00 -3.910558e+01 Energy of MO: 46 occ -1.435091e+00 -3.905113e+01 Energy of MO: 47 occ -1.422882e+00 -3.871889e+01 Energy of MO: 48 occ -1.420443e+00 -3.865254e+01 Energy of MO: 49 occ -1.418088e+00 -3.858846e+01 Energy of MO: 50 occ -1.404597e+00 -3.822133e+01 Energy of MO: 51 occ -1.402023e+00 -3.815129e+01 Energy of MO: 52 occ -1.400007e+00 -3.809642e+01 Energy of MO: 53 occ -1.396033e+00 -3.798830e+01 Energy of MO: 54 occ -1.381366e+00 -3.758918e+01 Energy of MO: 55 occ -1.380913e+00 -3.757685e+01 Energy of MO: 56 occ -1.377840e+00 -3.749324e+01 Energy of MO: 57 occ -1.374469e+00 -3.740151e+01 Energy of MO: 58 occ -1.373696e+00 -3.738047e+01 Energy of MO: 59 occ -1.370162e+00 -3.728431e+01 Energy of MO: 60 occ -1.368030e+00 -3.722630e+01 Energy of MO: 61 occ -1.364868e+00 -3.714024e+01 Energy of MO: 62 occ -1.363412e+00 -3.710064e+01 Energy of MO: 63 occ -1.363168e+00 -3.709397e+01 Energy of MO: 64 occ -1.361516e+00 -3.704903e+01 Energy of MO: 65 occ -1.350935e+00 -3.676112e+01 Energy of MO: 66 occ -1.348861e+00 -3.670468e+01 Energy of MO: 67 occ -1.348006e+00 -3.668141e+01 Energy of MO: 68 occ -1.345352e+00 -3.660918e+01 Energy of MO: 69 occ -1.334500e+00 -3.631389e+01 Energy of MO: 70 occ -1.332013e+00 -3.624622e+01 Energy of MO: 71 occ -1.329398e+00 -3.617506e+01 Energy of MO: 72 occ -1.325774e+00 -3.607643e+01 Energy of MO: 73 occ -1.319150e+00 -3.589619e+01 Energy of MO: 74 occ -1.318636e+00 -3.588220e+01 Energy of MO: 75 occ -1.318191e+00 -3.587008e+01 Energy of MO: 76 occ -1.308820e+00 -3.561509e+01 Energy of MO: 77 occ -1.308227e+00 -3.559894e+01 Energy of MO: 78 occ -1.300854e+00 -3.539833e+01 Energy of MO: 79 occ -1.283792e+00 -3.493405e+01 Energy of MO: 80 occ -1.281775e+00 -3.487914e+01 Energy of MO: 81 occ -1.279658e+00 -3.482155e+01 Energy of MO: 82 occ -1.278452e+00 -3.478872e+01 Energy of MO: 83 occ -1.272041e+00 -3.461426e+01 Energy of MO: 84 occ -1.270311e+00 -3.456720e+01 Energy of MO: 85 occ -1.257314e+00 -3.421354e+01 Energy of MO: 86 occ -1.253560e+00 -3.411137e+01 Energy of MO: 87 occ -1.247541e+00 -3.394760e+01 Energy of MO: 88 occ -1.238378e+00 -3.369826e+01 Energy of MO: 89 occ -1.235922e+00 -3.363142e+01 Energy of MO: 90 occ -1.224670e+00 -3.332524e+01 Energy of MO: 91 occ -1.223474e+00 -3.329269e+01 Energy of MO: 92 occ -1.222683e+00 -3.327117e+01 Energy of MO: 93 occ -1.218850e+00 -3.316687e+01 Energy of MO: 94 occ -1.204316e+00 -3.277138e+01 Energy of MO: 95 occ -1.200935e+00 -3.267936e+01 Energy of MO: 96 occ -1.196474e+00 -3.255797e+01 Energy of MO: 97 occ -1.196321e+00 -3.255382e+01 Energy of MO: 98 occ -1.192743e+00 -3.245646e+01 Energy of MO: 99 occ -1.191397e+00 -3.241983e+01 Energy of MO: 100 occ -1.189947e+00 -3.238036e+01 Energy of MO: 101 occ -1.188926e+00 -3.235257e+01 Energy of MO: 102 occ -1.188037e+00 -3.232839e+01 Energy of MO: 103 occ -1.183445e+00 -3.220345e+01 Energy of MO: 104 occ -1.181909e+00 -3.216164e+01 Energy of MO: 105 occ -1.181107e+00 -3.213981e+01 Energy of MO: 106 occ -1.177561e+00 -3.204331e+01 Energy of MO: 107 occ -1.174497e+00 -3.195995e+01 Energy of MO: 108 occ -1.169102e+00 -3.181314e+01 Energy of MO: 109 occ -1.168173e+00 -3.178786e+01 Energy of MO: 110 occ -1.164658e+00 -3.169222e+01 Energy of MO: 111 occ -1.161330e+00 -3.160165e+01 Energy of MO: 112 occ -1.159148e+00 -3.154228e+01 Energy of MO: 113 occ -1.157618e+00 -3.150065e+01 Energy of MO: 114 occ -1.156268e+00 -3.146390e+01 Energy of MO: 115 occ -1.152952e+00 -3.137366e+01 Energy of MO: 116 occ -1.142300e+00 -3.108382e+01 Energy of MO: 117 occ -1.141422e+00 -3.105991e+01 Energy of MO: 118 occ -1.138481e+00 -3.097990e+01 Energy of MO: 119 occ -1.137450e+00 -3.095184e+01 Energy of MO: 120 occ -1.132722e+00 -3.082317e+01 Energy of MO: 121 occ -1.129388e+00 -3.073246e+01 Energy of MO: 122 occ -1.128242e+00 -3.070129e+01 Energy of MO: 123 occ -1.124479e+00 -3.059889e+01 Energy of MO: 124 occ -1.119419e+00 -3.046117e+01 Energy of MO: 125 occ -1.116836e+00 -3.039091e+01 Energy of MO: 126 occ -1.116339e+00 -3.037736e+01 Energy of MO: 127 occ -1.112387e+00 -3.026982e+01 Energy of MO: 128 occ -1.102464e+00 -2.999981e+01 Energy of MO: 129 occ -1.102165e+00 -2.999168e+01 Energy of MO: 130 occ -1.098698e+00 -2.989734e+01 Energy of MO: 131 occ -1.096112e+00 -2.982696e+01 Energy of MO: 132 occ -1.091815e+00 -2.971004e+01 Energy of MO: 133 occ -1.086349e+00 -2.956131e+01 Energy of MO: 134 occ -1.082115e+00 -2.944609e+01 Energy of MO: 135 occ -1.081283e+00 -2.942344e+01 Energy of MO: 136 occ -1.079527e+00 -2.937567e+01 Energy of MO: 137 occ -1.075752e+00 -2.927294e+01 Energy of MO: 138 occ -1.074940e+00 -2.925085e+01 Energy of MO: 139 occ -1.069177e+00 -2.909401e+01 Energy of MO: 140 occ -1.065122e+00 -2.898367e+01 Energy of MO: 141 occ -1.056916e+00 -2.876038e+01 Energy of MO: 142 occ -1.052730e+00 -2.864646e+01 Energy of MO: 143 occ -1.049689e+00 -2.856372e+01 Energy of MO: 144 occ -1.048880e+00 -2.854170e+01 Energy of MO: 145 occ -1.046396e+00 -2.847410e+01 Energy of MO: 146 occ -1.046310e+00 -2.847177e+01 Energy of MO: 147 occ -1.037225e+00 -2.822454e+01 Energy of MO: 148 occ -1.036856e+00 -2.821450e+01 Energy of MO: 149 occ -1.035848e+00 -2.818709e+01 Energy of MO: 150 occ -1.028466e+00 -2.798621e+01 Energy of MO: 151 occ -1.026485e+00 -2.793231e+01 Energy of MO: 152 occ -1.026011e+00 -2.791939e+01 Energy of MO: 153 occ -1.021953e+00 -2.780898e+01 Energy of MO: 154 occ -1.021738e+00 -2.780311e+01 Energy of MO: 155 occ -1.021441e+00 -2.779504e+01 Energy of MO: 156 occ -1.020694e+00 -2.777471e+01 Energy of MO: 157 occ -1.015785e+00 -2.764115e+01 Energy of MO: 158 occ -1.015313e+00 -2.762828e+01 Energy of MO: 159 occ -1.015222e+00 -2.762582e+01 Energy of MO: 160 occ -1.012657e+00 -2.755603e+01 Energy of MO: 161 occ -1.011376e+00 -2.752115e+01 Energy of MO: 162 occ -1.009369e+00 -2.746656e+01 Energy of MO: 163 occ -1.008457e+00 -2.744174e+01 Energy of MO: 164 occ -1.007057e+00 -2.740362e+01 Energy of MO: 165 occ -1.006103e+00 -2.737768e+01 Energy of MO: 166 occ -1.001516e+00 -2.725287e+01 Energy of MO: 167 occ -9.978447e-01 -2.715295e+01 Energy of MO: 168 occ -9.966888e-01 -2.712150e+01 Energy of MO: 169 occ -9.961114e-01 -2.710579e+01 Energy of MO: 170 occ -9.900442e-01 -2.694069e+01 Energy of MO: 171 occ -9.898589e-01 -2.693565e+01 Energy of MO: 172 occ -9.892561e-01 -2.691924e+01 Energy of MO: 173 occ -9.885727e-01 -2.690065e+01 Energy of MO: 174 occ -9.859360e-01 -2.682890e+01 Energy of MO: 175 occ -9.838821e-01 -2.677301e+01 Energy of MO: 176 occ -9.831252e-01 -2.675241e+01 Energy of MO: 177 occ -9.826617e-01 -2.673980e+01 Energy of MO: 178 occ -9.810294e-01 -2.669538e+01 Energy of MO: 179 occ -9.809379e-01 -2.669289e+01 Energy of MO: 180 occ -9.798911e-01 -2.666441e+01 Energy of MO: 181 occ -9.744090e-01 -2.651523e+01 Energy of MO: 182 occ -9.730993e-01 -2.647959e+01 Energy of MO: 183 occ -9.722282e-01 -2.645589e+01 Energy of MO: 184 occ -9.712778e-01 -2.643003e+01 Energy of MO: 185 occ -9.707969e-01 -2.641694e+01 Energy of MO: 186 occ -9.696802e-01 -2.638655e+01 Energy of MO: 187 occ -9.622340e-01 -2.618393e+01 Energy of MO: 188 occ -9.614234e-01 -2.616187e+01 Energy of MO: 189 occ -9.602612e-01 -2.613025e+01 Energy of MO: 190 occ -9.595298e-01 -2.611034e+01 Energy of MO: 191 occ -9.571291e-01 -2.604502e+01 Energy of MO: 192 occ -9.552424e-01 -2.599368e+01 Energy of MO: 193 occ -9.537528e-01 -2.595314e+01 Energy of MO: 194 occ -9.509867e-01 -2.587787e+01 Energy of MO: 195 occ -9.502913e-01 -2.585895e+01 Energy of MO: 196 occ -9.475610e-01 -2.578465e+01 Energy of MO: 197 occ -9.463462e-01 -2.575160e+01 Energy of MO: 198 occ -9.375443e-01 -2.551208e+01 Energy of MO: 199 occ -9.366655e-01 -2.548817e+01 Energy of MO: 200 occ -9.355783e-01 -2.545859e+01 Energy of MO: 201 occ -9.261937e-01 -2.520321e+01 Energy of MO: 202 occ -9.241051e-01 -2.514638e+01 Energy of MO: 203 occ -9.170062e-01 -2.495321e+01 Energy of MO: 204 occ -9.155628e-01 -2.491393e+01 Energy of MO: 205 occ -9.154395e-01 -2.491058e+01 Energy of MO: 206 occ -9.136004e-01 -2.486053e+01 Energy of MO: 207 occ -9.125383e-01 -2.483163e+01 Energy of MO: 208 occ -9.103571e-01 -2.477228e+01 Energy of MO: 209 occ -9.051427e-01 -2.463038e+01 Energy of MO: 210 occ -9.049923e-01 -2.462629e+01 Energy of MO: 211 occ -8.983972e-01 -2.444683e+01 Energy of MO: 212 occ -8.981099e-01 -2.443901e+01 Energy of MO: 213 occ -8.978152e-01 -2.443099e+01 Energy of MO: 214 occ -8.900763e-01 -2.422040e+01 Energy of MO: 215 occ -8.888298e-01 -2.418648e+01 Energy of MO: 216 occ -8.868414e-01 -2.413238e+01 Energy of MO: 217 occ -8.864863e-01 -2.412271e+01 Energy of MO: 218 occ -8.850527e-01 -2.408370e+01 Energy of MO: 219 occ -8.843041e-01 -2.406333e+01 Energy of MO: 220 occ -8.839820e-01 -2.405457e+01 Energy of MO: 221 occ -8.829105e-01 -2.402541e+01 Energy of MO: 222 occ -8.826186e-01 -2.401747e+01 Energy of MO: 223 occ -8.711220e-01 -2.370463e+01 Energy of MO: 224 occ -8.704923e-01 -2.368749e+01 Energy of MO: 225 occ -8.668484e-01 -2.358833e+01 Energy of MO: 226 occ -8.668102e-01 -2.358729e+01 Energy of MO: 227 occ -8.635797e-01 -2.349939e+01 Energy of MO: 228 occ -8.633901e-01 -2.349423e+01 Energy of MO: 229 occ -8.608538e-01 -2.342521e+01 Energy of MO: 230 occ -8.593862e-01 -2.338528e+01 Energy of MO: 231 occ -8.593346e-01 -2.338387e+01 Energy of MO: 232 occ -8.591599e-01 -2.337912e+01 Energy of MO: 233 occ -8.574894e-01 -2.333366e+01 Energy of MO: 234 occ -8.566541e-01 -2.331093e+01 Energy of MO: 235 occ -8.564286e-01 -2.330479e+01 Energy of MO: 236 occ -8.529955e-01 -2.321137e+01 Energy of MO: 237 occ -8.526023e-01 -2.320068e+01 Energy of MO: 238 occ -8.508621e-01 -2.315332e+01 Energy of MO: 239 occ -8.497408e-01 -2.312281e+01 Energy of MO: 240 occ -8.485063e-01 -2.308922e+01 Energy of MO: 241 occ -8.467803e-01 -2.304225e+01 Energy of MO: 242 occ -8.438704e-01 -2.296307e+01 Energy of MO: 243 occ -8.431177e-01 -2.294258e+01 Energy of MO: 244 occ -8.410994e-01 -2.288766e+01 Energy of MO: 245 occ -8.402322e-01 -2.286406e+01 Energy of MO: 246 occ -8.391642e-01 -2.283500e+01 Energy of MO: 247 occ -8.391599e-01 -2.283488e+01 Energy of MO: 248 occ -8.371538e-01 -2.278030e+01 Energy of MO: 249 occ -8.352844e-01 -2.272943e+01 Energy of MO: 250 occ -8.311861e-01 -2.261791e+01 Energy of MO: 251 occ -8.297213e-01 -2.257805e+01 Energy of MO: 252 occ -8.295296e-01 -2.257283e+01 Energy of MO: 253 occ -8.291768e-01 -2.256323e+01 Energy of MO: 254 occ -8.278595e-01 -2.252738e+01 Energy of MO: 255 occ -8.257962e-01 -2.247124e+01 Energy of MO: 256 occ -8.256984e-01 -2.246858e+01 Energy of MO: 257 occ -8.254295e-01 -2.246126e+01 Energy of MO: 258 occ -8.211626e-01 -2.234515e+01 Energy of MO: 259 occ -8.171482e-01 -2.223591e+01 Energy of MO: 260 occ -8.159812e-01 -2.220416e+01 Energy of MO: 261 occ -8.154528e-01 -2.218978e+01 Energy of MO: 262 occ -8.134481e-01 -2.213523e+01 Energy of MO: 263 occ -8.108122e-01 -2.206350e+01 Energy of MO: 264 occ -8.102532e-01 -2.204829e+01 Energy of MO: 265 occ -8.070760e-01 -2.196183e+01 Energy of MO: 266 occ -8.069202e-01 -2.195759e+01 Energy of MO: 267 occ -8.041550e-01 -2.188235e+01 Energy of MO: 268 occ -8.040905e-01 -2.188059e+01 Energy of MO: 269 occ -7.981844e-01 -2.171988e+01 Energy of MO: 270 occ -7.975935e-01 -2.170380e+01 Energy of MO: 271 occ -7.973939e-01 -2.169837e+01 Energy of MO: 272 occ -7.965687e-01 -2.167591e+01 Energy of MO: 273 occ -7.912495e-01 -2.153117e+01 Energy of MO: 274 occ -7.882886e-01 -2.145060e+01 Energy of MO: 275 occ -7.852568e-01 -2.136810e+01 Energy of MO: 276 occ -7.851287e-01 -2.136461e+01 Energy of MO: 277 occ -7.837166e-01 -2.132618e+01 Energy of MO: 278 occ -7.826133e-01 -2.129616e+01 Energy of MO: 279 occ -7.818631e-01 -2.127575e+01 Energy of MO: 280 occ -7.799985e-01 -2.122501e+01 Energy of MO: 281 occ -7.787166e-01 -2.119013e+01 Energy of MO: 282 occ -7.697899e-01 -2.094722e+01 Energy of MO: 283 occ -7.694590e-01 -2.093821e+01 Energy of MO: 284 occ -7.693593e-01 -2.093550e+01 Energy of MO: 285 occ -7.620861e-01 -2.073758e+01 Energy of MO: 286 occ -7.611864e-01 -2.071310e+01 Energy of MO: 287 occ -7.607431e-01 -2.070104e+01 Energy of MO: 288 occ -7.559856e-01 -2.057158e+01 Energy of MO: 289 occ -7.550240e-01 -2.054541e+01 Energy of MO: 290 occ -7.544400e-01 -2.052952e+01 Energy of MO: 291 occ -7.541479e-01 -2.052157e+01 Energy of MO: 292 occ -7.519152e-01 -2.046082e+01 Energy of MO: 293 occ -7.510820e-01 -2.043814e+01 Energy of MO: 294 occ -7.503423e-01 -2.041802e+01 Energy of MO: 295 occ -7.473047e-01 -2.033536e+01 Energy of MO: 296 occ -7.463398e-01 -2.030910e+01 Energy of MO: 297 occ -7.439738e-01 -2.024472e+01 Energy of MO: 298 occ -7.424408e-01 -2.020301e+01 Energy of MO: 299 occ -7.408303e-01 -2.015918e+01 Energy of MO: 300 occ -7.400982e-01 -2.013926e+01 Energy of MO: 301 occ -7.400732e-01 -2.013858e+01 Energy of MO: 302 occ -7.380483e-01 -2.008348e+01 Energy of MO: 303 occ -7.380289e-01 -2.008295e+01 Energy of MO: 304 occ -7.379262e-01 -2.008015e+01 Energy of MO: 305 occ -7.369775e-01 -2.005434e+01 Energy of MO: 306 occ -7.361261e-01 -2.003117e+01 Energy of MO: 307 occ -7.358391e-01 -2.002336e+01 Energy of MO: 308 occ -7.355378e-01 -2.001516e+01 Energy of MO: 309 occ -7.352463e-01 -2.000723e+01 Energy of MO: 310 occ -7.341364e-01 -1.997703e+01 Energy of MO: 311 occ -7.335232e-01 -1.996034e+01 Energy of MO: 312 occ -7.334507e-01 -1.995837e+01 Energy of MO: 313 occ -7.324321e-01 -1.993065e+01 Energy of MO: 314 occ -7.319568e-01 -1.991772e+01 Energy of MO: 315 occ -7.289021e-01 -1.983459e+01 Energy of MO: 316 occ -7.282528e-01 -1.981693e+01 Energy of MO: 317 occ -7.282278e-01 -1.981625e+01 Energy of MO: 318 occ -7.259545e-01 -1.975438e+01 Energy of MO: 319 occ -7.257580e-01 -1.974904e+01 Energy of MO: 320 occ -7.244796e-01 -1.971425e+01 Energy of MO: 321 occ -7.226341e-01 -1.966403e+01 Energy of MO: 322 occ -7.219285e-01 -1.964483e+01 Energy of MO: 323 occ -7.215652e-01 -1.963494e+01 Energy of MO: 324 occ -7.208335e-01 -1.961504e+01 Energy of MO: 325 occ -7.206253e-01 -1.960937e+01 Energy of MO: 326 occ -7.197071e-01 -1.958438e+01 Energy of MO: 327 occ -7.179465e-01 -1.953648e+01 Energy of MO: 328 occ -7.175220e-01 -1.952492e+01 Energy of MO: 329 occ -7.174201e-01 -1.952215e+01 Energy of MO: 330 occ -7.138734e-01 -1.942564e+01 Energy of MO: 331 occ -7.120881e-01 -1.937706e+01 Energy of MO: 332 occ -7.112638e-01 -1.935463e+01 Energy of MO: 333 occ -7.083486e-01 -1.927530e+01 Energy of MO: 334 occ -7.073103e-01 -1.924705e+01 Energy of MO: 335 occ -7.060200e-01 -1.921194e+01 Energy of MO: 336 occ -7.059544e-01 -1.921015e+01 Energy of MO: 337 occ -7.039584e-01 -1.915584e+01 Energy of MO: 338 occ -6.992310e-01 -1.902720e+01 Energy of MO: 339 occ -6.985006e-01 -1.900732e+01 Energy of MO: 340 occ -6.948007e-01 -1.890664e+01 Energy of MO: 341 occ -6.932165e-01 -1.886353e+01 Energy of MO: 342 occ -6.931457e-01 -1.886160e+01 Energy of MO: 343 occ -6.907285e-01 -1.879583e+01 Energy of MO: 344 occ -6.905326e-01 -1.879050e+01 Energy of MO: 345 occ -6.877747e-01 -1.871545e+01 Energy of MO: 346 occ -6.876853e-01 -1.871302e+01 Energy of MO: 347 occ -6.856362e-01 -1.865726e+01 Energy of MO: 348 occ -6.851781e-01 -1.864480e+01 Energy of MO: 349 occ -6.849660e-01 -1.863902e+01 Energy of MO: 350 occ -6.839403e-01 -1.861111e+01 Energy of MO: 351 occ -6.836268e-01 -1.860258e+01 Energy of MO: 352 occ -6.835617e-01 -1.860081e+01 Energy of MO: 353 occ -6.832029e-01 -1.859105e+01 Energy of MO: 354 occ -6.787028e-01 -1.846859e+01 Energy of MO: 355 occ -6.775562e-01 -1.843739e+01 Energy of MO: 356 occ -6.772606e-01 -1.842935e+01 Energy of MO: 357 occ -6.768119e-01 -1.841714e+01 Energy of MO: 358 occ -6.744018e-01 -1.835155e+01 Energy of MO: 359 occ -6.741638e-01 -1.834508e+01 Energy of MO: 360 occ -6.721411e-01 -1.829004e+01 Energy of MO: 361 occ -6.718226e-01 -1.828137e+01 Energy of MO: 362 occ -6.715724e-01 -1.827456e+01 Energy of MO: 363 occ -6.711742e-01 -1.826373e+01 Energy of MO: 364 occ -6.699921e-01 -1.823156e+01 Energy of MO: 365 occ -6.692426e-01 -1.821116e+01 Energy of MO: 366 occ -6.688716e-01 -1.820107e+01 Energy of MO: 367 occ -6.681039e-01 -1.818018e+01 Energy of MO: 368 occ -6.678244e-01 -1.817257e+01 Energy of MO: 369 occ -6.669862e-01 -1.814976e+01 Energy of MO: 370 occ -6.657963e-01 -1.811739e+01 Energy of MO: 371 occ -6.656478e-01 -1.811334e+01 Energy of MO: 372 occ -6.648627e-01 -1.809198e+01 Energy of MO: 373 occ -6.646459e-01 -1.808608e+01 Energy of MO: 374 occ -6.645362e-01 -1.808309e+01 Energy of MO: 375 occ -6.645043e-01 -1.808223e+01 Energy of MO: 376 occ -6.631989e-01 -1.804670e+01 Energy of MO: 377 occ -6.630775e-01 -1.804340e+01 Energy of MO: 378 occ -6.622223e-01 -1.802013e+01 Energy of MO: 379 occ -6.611789e-01 -1.799174e+01 Energy of MO: 380 occ -6.594636e-01 -1.794506e+01 Energy of MO: 381 occ -6.564341e-01 -1.786262e+01 Energy of MO: 382 occ -6.555323e-01 -1.783809e+01 Energy of MO: 383 occ -6.535997e-01 -1.778549e+01 Energy of MO: 384 occ -6.528886e-01 -1.776615e+01 Energy of MO: 385 occ -6.528155e-01 -1.776416e+01 Energy of MO: 386 occ -6.515146e-01 -1.772876e+01 Energy of MO: 387 occ -6.514533e-01 -1.772709e+01 Energy of MO: 388 occ -6.509930e-01 -1.771456e+01 Energy of MO: 389 occ -6.503225e-01 -1.769632e+01 Energy of MO: 390 occ -6.479094e-01 -1.763065e+01 Energy of MO: 391 occ -6.478306e-01 -1.762851e+01 Energy of MO: 392 occ -6.467411e-01 -1.759886e+01 Energy of MO: 393 occ -6.450848e-01 -1.755379e+01 Energy of MO: 394 occ -6.439383e-01 -1.752259e+01 Energy of MO: 395 occ -6.435728e-01 -1.751265e+01 Energy of MO: 396 occ -6.416934e-01 -1.746151e+01 Energy of MO: 397 occ -6.408604e-01 -1.743884e+01 Energy of MO: 398 occ -6.401327e-01 -1.741904e+01 Energy of MO: 399 occ -6.396576e-01 -1.740611e+01 Energy of MO: 400 occ -6.395660e-01 -1.740361e+01 Energy of MO: 401 occ -6.384373e-01 -1.737290e+01 Energy of MO: 402 occ -6.372574e-01 -1.734079e+01 Energy of MO: 403 occ -6.359445e-01 -1.730507e+01 Energy of MO: 404 occ -6.355751e-01 -1.729502e+01 Energy of MO: 405 occ -6.340361e-01 -1.725314e+01 Energy of MO: 406 occ -6.336502e-01 -1.724264e+01 Energy of MO: 407 occ -6.335939e-01 -1.724110e+01 Energy of MO: 408 occ -6.330209e-01 -1.722551e+01 Energy of MO: 409 occ -6.316171e-01 -1.718731e+01 Energy of MO: 410 occ -6.315873e-01 -1.718650e+01 Energy of MO: 411 occ -6.308182e-01 -1.716557e+01 Energy of MO: 412 occ -6.307744e-01 -1.716438e+01 Energy of MO: 413 occ -6.286607e-01 -1.710687e+01 Energy of MO: 414 occ -6.284724e-01 -1.710174e+01 Energy of MO: 415 occ -6.281469e-01 -1.709288e+01 Energy of MO: 416 occ -6.278695e-01 -1.708533e+01 Energy of MO: 417 occ -6.276182e-01 -1.707850e+01 Energy of MO: 418 occ -6.275522e-01 -1.707670e+01 Energy of MO: 419 occ -6.272246e-01 -1.706779e+01 Energy of MO: 420 occ -6.269012e-01 -1.705899e+01 Energy of MO: 421 occ -6.264604e-01 -1.704699e+01 Energy of MO: 422 occ -6.239947e-01 -1.697990e+01 Energy of MO: 423 occ -6.221109e-01 -1.692863e+01 Energy of MO: 424 occ -6.214207e-01 -1.690985e+01 Energy of MO: 425 occ -6.198501e-01 -1.686711e+01 Energy of MO: 426 occ -6.192559e-01 -1.685095e+01 Energy of MO: 427 occ -6.189149e-01 -1.684167e+01 Energy of MO: 428 occ -6.171881e-01 -1.679468e+01 Energy of MO: 429 occ -6.158600e-01 -1.675854e+01 Energy of MO: 430 occ -6.158238e-01 -1.675755e+01 Energy of MO: 431 occ -6.141115e-01 -1.671096e+01 Energy of MO: 432 occ -6.140458e-01 -1.670917e+01 Energy of MO: 433 occ -6.115077e-01 -1.664010e+01 Energy of MO: 434 occ -6.109228e-01 -1.662419e+01 Energy of MO: 435 occ -6.105547e-01 -1.661417e+01 Energy of MO: 436 occ -6.103076e-01 -1.660745e+01 Energy of MO: 437 occ -6.102615e-01 -1.660619e+01 Energy of MO: 438 occ -6.100030e-01 -1.659916e+01 Energy of MO: 439 occ -6.092596e-01 -1.657893e+01 Energy of MO: 440 occ -6.090933e-01 -1.657440e+01 Energy of MO: 441 occ -6.079546e-01 -1.654342e+01 Energy of MO: 442 occ -6.074295e-01 -1.652913e+01 Energy of MO: 443 occ -6.073595e-01 -1.652722e+01 Energy of MO: 444 occ -6.073360e-01 -1.652659e+01 Energy of MO: 445 occ -6.072084e-01 -1.652311e+01 Energy of MO: 446 occ -6.046855e-01 -1.645446e+01 Energy of MO: 447 occ -6.044022e-01 -1.644675e+01 Energy of MO: 448 occ -6.042658e-01 -1.644304e+01 Energy of MO: 449 occ -6.041748e-01 -1.644056e+01 Energy of MO: 450 occ -6.033950e-01 -1.641934e+01 Energy of MO: 451 occ -6.033488e-01 -1.641809e+01 Energy of MO: 452 occ -6.029871e-01 -1.640824e+01 Energy of MO: 453 occ -6.024445e-01 -1.639348e+01 Energy of MO: 454 occ -6.021759e-01 -1.638617e+01 Energy of MO: 455 occ -6.011104e-01 -1.635718e+01 Energy of MO: 456 occ -6.001081e-01 -1.632990e+01 Energy of MO: 457 occ -5.998125e-01 -1.632186e+01 Energy of MO: 458 occ -5.990509e-01 -1.630113e+01 Energy of MO: 459 occ -5.990271e-01 -1.630049e+01 Energy of MO: 460 occ -5.989628e-01 -1.629874e+01 Energy of MO: 461 occ -5.984597e-01 -1.628505e+01 Energy of MO: 462 occ -5.983742e-01 -1.628272e+01 Energy of MO: 463 occ -5.976127e-01 -1.626200e+01 Energy of MO: 464 occ -5.969433e-01 -1.624378e+01 Energy of MO: 465 occ -5.965848e-01 -1.623403e+01 Energy of MO: 466 occ -5.957889e-01 -1.621237e+01 Energy of MO: 467 occ -5.953138e-01 -1.619944e+01 Energy of MO: 468 occ -5.950820e-01 -1.619313e+01 Energy of MO: 469 occ -5.950038e-01 -1.619101e+01 Energy of MO: 470 occ -5.924133e-01 -1.612051e+01 Energy of MO: 471 occ -5.923770e-01 -1.611953e+01 Energy of MO: 472 occ -5.919807e-01 -1.610874e+01 Energy of MO: 473 occ -5.919153e-01 -1.610696e+01 Energy of MO: 474 occ -5.910312e-01 -1.608291e+01 Energy of MO: 475 occ -5.907837e-01 -1.607617e+01 Energy of MO: 476 occ -5.904989e-01 -1.606842e+01 Energy of MO: 477 occ -5.900915e-01 -1.605733e+01 Energy of MO: 478 occ -5.897629e-01 -1.604839e+01 Energy of MO: 479 occ -5.896409e-01 -1.604507e+01 Energy of MO: 480 occ -5.889617e-01 -1.602659e+01 Energy of MO: 481 occ -5.885608e-01 -1.601568e+01 Energy of MO: 482 occ -5.882600e-01 -1.600750e+01 Energy of MO: 483 occ -5.877153e-01 -1.599268e+01 Energy of MO: 484 occ -5.874081e-01 -1.598432e+01 Energy of MO: 485 occ -5.873820e-01 -1.598361e+01 Energy of MO: 486 occ -5.870616e-01 -1.597489e+01 Energy of MO: 487 occ -5.866716e-01 -1.596428e+01 Energy of MO: 488 occ -5.864512e-01 -1.595828e+01 Energy of MO: 489 occ -5.863228e-01 -1.595478e+01 Energy of MO: 490 occ -5.862598e-01 -1.595307e+01 Energy of MO: 491 occ -5.861667e-01 -1.595053e+01 Energy of MO: 492 occ -5.854930e-01 -1.593220e+01 Energy of MO: 493 occ -5.854391e-01 -1.593074e+01 Energy of MO: 494 occ -5.849177e-01 -1.591655e+01 Energy of MO: 495 occ -5.847598e-01 -1.591225e+01 Energy of MO: 496 occ -5.844762e-01 -1.590453e+01 Energy of MO: 497 occ -5.841232e-01 -1.589493e+01 Energy of MO: 498 occ -5.838399e-01 -1.588722e+01 Energy of MO: 499 occ -5.837437e-01 -1.588460e+01 Energy of MO: 500 occ -5.831704e-01 -1.586900e+01 Energy of MO: 501 occ -5.823048e-01 -1.584545e+01 Energy of MO: 502 occ -5.821388e-01 -1.584093e+01 Energy of MO: 503 occ -5.818855e-01 -1.583404e+01 Energy of MO: 504 occ -5.818216e-01 -1.583230e+01 Energy of MO: 505 occ -5.810252e-01 -1.581063e+01 Energy of MO: 506 occ -5.796656e-01 -1.577363e+01 Energy of MO: 507 occ -5.794701e-01 -1.576831e+01 Energy of MO: 508 occ -5.792830e-01 -1.576322e+01 Energy of MO: 509 occ -5.788982e-01 -1.575275e+01 Energy of MO: 510 occ -5.788078e-01 -1.575029e+01 Energy of MO: 511 occ -5.777366e-01 -1.572114e+01 Energy of MO: 512 occ -5.776600e-01 -1.571905e+01 Energy of MO: 513 occ -5.770832e-01 -1.570336e+01 Energy of MO: 514 occ -5.769227e-01 -1.569899e+01 Energy of MO: 515 occ -5.764950e-01 -1.568735e+01 Energy of MO: 516 occ -5.762495e-01 -1.568067e+01 Energy of MO: 517 occ -5.760582e-01 -1.567547e+01 Energy of MO: 518 occ -5.756865e-01 -1.566535e+01 Energy of MO: 519 occ -5.750062e-01 -1.564684e+01 Energy of MO: 520 occ -5.747951e-01 -1.564110e+01 Energy of MO: 521 occ -5.744630e-01 -1.563206e+01 Energy of MO: 522 occ -5.743078e-01 -1.562784e+01 Energy of MO: 523 occ -5.739636e-01 -1.561847e+01 Energy of MO: 524 occ -5.737043e-01 -1.561141e+01 Energy of MO: 525 occ -5.727606e-01 -1.558573e+01 Energy of MO: 526 occ -5.725181e-01 -1.557914e+01 Energy of MO: 527 occ -5.723401e-01 -1.557429e+01 Energy of MO: 528 occ -5.723179e-01 -1.557369e+01 Energy of MO: 529 occ -5.714668e-01 -1.555053e+01 Energy of MO: 530 occ -5.713867e-01 -1.554835e+01 Energy of MO: 531 occ -5.709636e-01 -1.553683e+01 Energy of MO: 532 occ -5.697097e-01 -1.550271e+01 Energy of MO: 533 occ -5.690497e-01 -1.548475e+01 Energy of MO: 534 occ -5.683015e-01 -1.546440e+01 Energy of MO: 535 occ -5.681050e-01 -1.545905e+01 Energy of MO: 536 occ -5.676417e-01 -1.544644e+01 Energy of MO: 537 occ -5.672709e-01 -1.543635e+01 Energy of MO: 538 occ -5.671727e-01 -1.543368e+01 Energy of MO: 539 occ -5.668810e-01 -1.542574e+01 Energy of MO: 540 occ -5.661726e-01 -1.540646e+01 Energy of MO: 541 occ -5.659470e-01 -1.540032e+01 Energy of MO: 542 occ -5.650054e-01 -1.537470e+01 Energy of MO: 543 occ -5.647187e-01 -1.536690e+01 Energy of MO: 544 occ -5.639963e-01 -1.534724e+01 Energy of MO: 545 occ -5.633399e-01 -1.532938e+01 Energy of MO: 546 occ -5.629213e-01 -1.531799e+01 Energy of MO: 547 occ -5.614418e-01 -1.527773e+01 Energy of MO: 548 occ -5.609121e-01 -1.526332e+01 Energy of MO: 549 occ -5.606347e-01 -1.525577e+01 Energy of MO: 550 occ -5.603401e-01 -1.524775e+01 Energy of MO: 551 occ -5.585294e-01 -1.519848e+01 Energy of MO: 552 occ -5.579060e-01 -1.518152e+01 Energy of MO: 553 occ -5.577230e-01 -1.517654e+01 Energy of MO: 554 occ -5.561872e-01 -1.513475e+01 Energy of MO: 555 occ -5.540062e-01 -1.507540e+01 Energy of MO: 556 occ -5.534086e-01 -1.505914e+01 Energy of MO: 557 occ -5.530588e-01 -1.504962e+01 Energy of MO: 558 occ -5.521665e-01 -1.502534e+01 Energy of MO: 559 occ -5.517548e-01 -1.501413e+01 Energy of MO: 560 occ -5.515239e-01 -1.500785e+01 Energy of MO: 561 occ -5.507706e-01 -1.498735e+01 Energy of MO: 562 occ -5.496536e-01 -1.495695e+01 Energy of MO: 563 occ -5.482338e-01 -1.491832e+01 Energy of MO: 564 occ -5.472894e-01 -1.489262e+01 Energy of MO: 565 occ -5.458871e-01 -1.485446e+01 Energy of MO: 566 occ -5.456557e-01 -1.484817e+01 Energy of MO: 567 occ -5.454169e-01 -1.484167e+01 Energy of MO: 568 occ -5.448850e-01 -1.482719e+01 Energy of MO: 569 occ -5.446967e-01 -1.482207e+01 Energy of MO: 570 occ -5.439188e-01 -1.480090e+01 Energy of MO: 571 occ -5.436624e-01 -1.479392e+01 Energy of MO: 572 occ -5.435022e-01 -1.478957e+01 Energy of MO: 573 occ -5.433443e-01 -1.478527e+01 Energy of MO: 574 occ -5.428557e-01 -1.477197e+01 Energy of MO: 575 occ -5.421734e-01 -1.475341e+01 Energy of MO: 576 occ -5.418365e-01 -1.474424e+01 Energy of MO: 577 occ -5.413778e-01 -1.473176e+01 Energy of MO: 578 occ -5.406838e-01 -1.471287e+01 Energy of MO: 579 occ -5.397605e-01 -1.468775e+01 Energy of MO: 580 occ -5.394558e-01 -1.467946e+01 Energy of MO: 581 occ -5.388721e-01 -1.466357e+01 Energy of MO: 582 occ -5.381683e-01 -1.464442e+01 Energy of MO: 583 occ -5.375591e-01 -1.462785e+01 Energy of MO: 584 occ -5.374899e-01 -1.462596e+01 Energy of MO: 585 occ -5.364522e-01 -1.459772e+01 Energy of MO: 586 occ -5.359008e-01 -1.458272e+01 Energy of MO: 587 occ -5.354382e-01 -1.457013e+01 Energy of MO: 588 occ -5.343774e-01 -1.454127e+01 Energy of MO: 589 occ -5.339978e-01 -1.453094e+01 Energy of MO: 590 occ -5.335034e-01 -1.451748e+01 Energy of MO: 591 occ -5.333151e-01 -1.451236e+01 Energy of MO: 592 occ -5.332141e-01 -1.450961e+01 Energy of MO: 593 occ -5.317292e-01 -1.446920e+01 Energy of MO: 594 occ -5.314598e-01 -1.446187e+01 Energy of MO: 595 occ -5.311179e-01 -1.445257e+01 Energy of MO: 596 occ -5.302295e-01 -1.442840e+01 Energy of MO: 597 occ -5.287128e-01 -1.438712e+01 Energy of MO: 598 occ -5.272031e-01 -1.434604e+01 Energy of MO: 599 occ -5.267834e-01 -1.433462e+01 Energy of MO: 600 occ -5.259084e-01 -1.431081e+01 Energy of MO: 601 occ -5.223119e-01 -1.421294e+01 Energy of MO: 602 occ -5.220681e-01 -1.420631e+01 Energy of MO: 603 occ -5.208926e-01 -1.417432e+01 Energy of MO: 604 occ -5.201219e-01 -1.415335e+01 Energy of MO: 605 occ -5.193142e-01 -1.413137e+01 Energy of MO: 606 occ -5.178467e-01 -1.409144e+01 Energy of MO: 607 occ -5.171631e-01 -1.407284e+01 Energy of MO: 608 occ -5.163036e-01 -1.404945e+01 Energy of MO: 609 occ -5.159515e-01 -1.403987e+01 Energy of MO: 610 occ -5.152465e-01 -1.402068e+01 Energy of MO: 611 occ -5.146705e-01 -1.400501e+01 Energy of MO: 612 occ -5.127236e-01 -1.395203e+01 Energy of MO: 613 occ -5.126069e-01 -1.394885e+01 Energy of MO: 614 occ -5.122354e-01 -1.393875e+01 Energy of MO: 615 occ -5.120943e-01 -1.393491e+01 Energy of MO: 616 occ -5.116411e-01 -1.392257e+01 Energy of MO: 617 occ -5.090676e-01 -1.385254e+01 Energy of MO: 618 occ -5.081846e-01 -1.382852e+01 Energy of MO: 619 occ -5.079569e-01 -1.382232e+01 Energy of MO: 620 occ -5.073610e-01 -1.380611e+01 Energy of MO: 621 occ -5.065768e-01 -1.378477e+01 Energy of MO: 622 occ -5.052948e-01 -1.374988e+01 Energy of MO: 623 occ -5.052185e-01 -1.374781e+01 Energy of MO: 624 occ -5.047275e-01 -1.373444e+01 Energy of MO: 625 occ -5.035905e-01 -1.370350e+01 Energy of MO: 626 occ -5.035086e-01 -1.370128e+01 Energy of MO: 627 occ -5.029213e-01 -1.368530e+01 Energy of MO: 628 occ -5.028507e-01 -1.368337e+01 Energy of MO: 629 occ -5.018001e-01 -1.365478e+01 Energy of MO: 630 occ -5.009871e-01 -1.363266e+01 Energy of MO: 631 occ -5.005364e-01 -1.362040e+01 Energy of MO: 632 occ -5.002068e-01 -1.361143e+01 Energy of MO: 633 occ -5.001675e-01 -1.361036e+01 Energy of MO: 634 occ -4.996380e-01 -1.359595e+01 Energy of MO: 635 occ -4.995770e-01 -1.359429e+01 Energy of MO: 636 occ -4.994582e-01 -1.359106e+01 Energy of MO: 637 occ -4.989983e-01 -1.357854e+01 Energy of MO: 638 occ -4.984343e-01 -1.356320e+01 Energy of MO: 639 occ -4.981952e-01 -1.355669e+01 Energy of MO: 640 occ -4.966776e-01 -1.351539e+01 Energy of MO: 641 occ -4.954933e-01 -1.348317e+01 Energy of MO: 642 occ -4.951785e-01 -1.347460e+01 Energy of MO: 643 occ -4.951080e-01 -1.347268e+01 Energy of MO: 644 occ -4.948793e-01 -1.346646e+01 Energy of MO: 645 occ -4.946557e-01 -1.346037e+01 Energy of MO: 646 occ -4.944039e-01 -1.345352e+01 Energy of MO: 647 occ -4.940762e-01 -1.344461e+01 Energy of MO: 648 occ -4.928879e-01 -1.341227e+01 Energy of MO: 649 occ -4.918381e-01 -1.338370e+01 Energy of MO: 650 occ -4.917473e-01 -1.338123e+01 Energy of MO: 651 occ -4.904845e-01 -1.334687e+01 Energy of MO: 652 occ -4.902338e-01 -1.334005e+01 Energy of MO: 653 occ -4.901295e-01 -1.333721e+01 Energy of MO: 654 occ -4.896476e-01 -1.332410e+01 Energy of MO: 655 occ -4.896144e-01 -1.332319e+01 Energy of MO: 656 occ -4.891180e-01 -1.330969e+01 Energy of MO: 657 occ -4.890292e-01 -1.330727e+01 Energy of MO: 658 occ -4.889139e-01 -1.330413e+01 Energy of MO: 659 occ -4.885518e-01 -1.329428e+01 Energy of MO: 660 occ -4.880606e-01 -1.328091e+01 Energy of MO: 661 occ -4.875083e-01 -1.326588e+01 Energy of MO: 662 occ -4.865444e-01 -1.323965e+01 Energy of MO: 663 occ -4.853856e-01 -1.320812e+01 Energy of MO: 664 occ -4.849032e-01 -1.319499e+01 Energy of MO: 665 occ -4.845522e-01 -1.318544e+01 Energy of MO: 666 occ -4.842761e-01 -1.317793e+01 Energy of MO: 667 occ -4.829769e-01 -1.314258e+01 Energy of MO: 668 occ -4.826548e-01 -1.313381e+01 Energy of MO: 669 occ -4.823996e-01 -1.312687e+01 Energy of MO: 670 occ -4.822079e-01 -1.312165e+01 Energy of MO: 671 occ -4.821324e-01 -1.311959e+01 Energy of MO: 672 occ -4.818328e-01 -1.311144e+01 Energy of MO: 673 occ -4.804580e-01 -1.307403e+01 Energy of MO: 674 occ -4.799314e-01 -1.305970e+01 Energy of MO: 675 occ -4.787966e-01 -1.302882e+01 Energy of MO: 676 occ -4.781341e-01 -1.301079e+01 Energy of MO: 677 occ -4.778573e-01 -1.300326e+01 Energy of MO: 678 occ -4.776466e-01 -1.299753e+01 Energy of MO: 679 occ -4.769050e-01 -1.297735e+01 Energy of MO: 680 occ -4.761651e-01 -1.295722e+01 Energy of MO: 681 occ -4.746923e-01 -1.291714e+01 Energy of MO: 682 occ -4.746015e-01 -1.291467e+01 Energy of MO: 683 occ -4.740609e-01 -1.289996e+01 Energy of MO: 684 occ -4.731120e-01 -1.287414e+01 Energy of MO: 685 occ -4.708761e-01 -1.281329e+01 Energy of MO: 686 occ -4.707179e-01 -1.280899e+01 Energy of MO: 687 occ -4.706331e-01 -1.280668e+01 Energy of MO: 688 occ -4.704826e-01 -1.280259e+01 Energy of MO: 689 occ -4.703725e-01 -1.279959e+01 Energy of MO: 690 occ -4.696693e-01 -1.278045e+01 Energy of MO: 691 occ -4.691791e-01 -1.276712e+01 Energy of MO: 692 occ -4.689870e-01 -1.276189e+01 Energy of MO: 693 occ -4.681807e-01 -1.273995e+01 Energy of MO: 694 occ -4.677794e-01 -1.272903e+01 Energy of MO: 695 occ -4.667245e-01 -1.270032e+01 Energy of MO: 696 occ -4.666871e-01 -1.269930e+01 Energy of MO: 697 occ -4.658732e-01 -1.267716e+01 Energy of MO: 698 occ -4.656885e-01 -1.267213e+01 Energy of MO: 699 occ -4.650061e-01 -1.265356e+01 Energy of MO: 700 occ -4.640349e-01 -1.262713e+01 Energy of MO: 701 occ -4.638885e-01 -1.262315e+01 Energy of MO: 702 occ -4.635519e-01 -1.261399e+01 Energy of MO: 703 occ -4.631887e-01 -1.260411e+01 Energy of MO: 704 occ -4.616074e-01 -1.256108e+01 Energy of MO: 705 occ -4.614806e-01 -1.255763e+01 Energy of MO: 706 occ -4.606380e-01 -1.253470e+01 Energy of MO: 707 occ -4.604167e-01 -1.252868e+01 Energy of MO: 708 occ -4.594218e-01 -1.250160e+01 Energy of MO: 709 occ -4.591811e-01 -1.249505e+01 Energy of MO: 710 occ -4.571545e-01 -1.243991e+01 Energy of MO: 711 occ -4.569023e-01 -1.243304e+01 Energy of MO: 712 occ -4.565649e-01 -1.242386e+01 Energy of MO: 713 occ -4.559208e-01 -1.240634e+01 Energy of MO: 714 occ -4.558333e-01 -1.240396e+01 Energy of MO: 715 occ -4.547671e-01 -1.237494e+01 Energy of MO: 716 occ -4.544033e-01 -1.236504e+01 Energy of MO: 717 occ -4.540365e-01 -1.235506e+01 Energy of MO: 718 occ -4.529141e-01 -1.232452e+01 Energy of MO: 719 occ -4.528308e-01 -1.232225e+01 Energy of MO: 720 occ -4.510829e-01 -1.227469e+01 Energy of MO: 721 occ -4.506660e-01 -1.226334e+01 Energy of MO: 722 occ -4.500479e-01 -1.224653e+01 Energy of MO: 723 occ -4.494184e-01 -1.222939e+01 Energy of MO: 724 occ -4.473592e-01 -1.217336e+01 Energy of MO: 725 occ -4.462429e-01 -1.214298e+01 Energy of MO: 726 occ -4.444736e-01 -1.209484e+01 Energy of MO: 727 occ -4.441736e-01 -1.208667e+01 Energy of MO: 728 occ -4.436006e-01 -1.207108e+01 Energy of MO: 729 occ -4.431570e-01 -1.205901e+01 Energy of MO: 730 occ -4.422022e-01 -1.203303e+01 Energy of MO: 731 occ -4.418416e-01 -1.202322e+01 Energy of MO: 732 occ -4.410875e-01 -1.200270e+01 Energy of MO: 733 occ -4.401276e-01 -1.197658e+01 Energy of MO: 734 occ -4.384660e-01 -1.193136e+01 Energy of MO: 735 occ -4.355653e-01 -1.185243e+01 Energy of MO: 736 occ -4.342862e-01 -1.181762e+01 Energy of MO: 737 occ -4.339925e-01 -1.180963e+01 Energy of MO: 738 occ -4.330771e-01 -1.178472e+01 Energy of MO: 739 occ -4.323469e-01 -1.176485e+01 Energy of MO: 740 occ -4.314804e-01 -1.174127e+01 Energy of MO: 741 occ -4.311101e-01 -1.173120e+01 Energy of MO: 742 occ -4.278757e-01 -1.164318e+01 Energy of MO: 743 occ -4.276356e-01 -1.163665e+01 Energy of MO: 744 occ -4.270148e-01 -1.161976e+01 Energy of MO: 745 occ -4.255301e-01 -1.157936e+01 Energy of MO: 746 occ -4.254303e-01 -1.157664e+01 Energy of MO: 747 occ -4.240090e-01 -1.153796e+01 Energy of MO: 748 occ -4.239208e-01 -1.153556e+01 Energy of MO: 749 occ -4.220317e-01 -1.148416e+01 Energy of MO: 750 occ -4.218263e-01 -1.147857e+01 Energy of MO: 751 occ -4.215041e-01 -1.146980e+01 Energy of MO: 752 occ -4.202917e-01 -1.143681e+01 Energy of MO: 753 occ -4.201731e-01 -1.143358e+01 Energy of MO: 754 occ -4.186433e-01 -1.139196e+01 Energy of MO: 755 occ -4.166990e-01 -1.133905e+01 Energy of MO: 756 occ -4.162277e-01 -1.132622e+01 Energy of MO: 757 occ -4.158945e-01 -1.131715e+01 Energy of MO: 758 occ -4.154476e-01 -1.130499e+01 Energy of MO: 759 occ -4.135673e-01 -1.125383e+01 Energy of MO: 760 occ -4.128724e-01 -1.123492e+01 Energy of MO: 761 occ -4.111542e-01 -1.118817e+01 Energy of MO: 762 occ -4.100270e-01 -1.115749e+01 Energy of MO: 763 occ -4.099290e-01 -1.115482e+01 Energy of MO: 764 occ -4.092255e-01 -1.113568e+01 Energy of MO: 765 occ -4.072569e-01 -1.108211e+01 Energy of MO: 766 occ -4.050242e-01 -1.102136e+01 Energy of MO: 767 occ -4.044567e-01 -1.100591e+01 Energy of MO: 768 occ -4.024867e-01 -1.095231e+01 Energy of MO: 769 occ -4.005355e-01 -1.089921e+01 Energy of MO: 770 occ -4.002659e-01 -1.089188e+01 Energy of MO: 771 occ -3.988824e-01 -1.085423e+01 Energy of MO: 772 occ -3.979576e-01 -1.082906e+01 Energy of MO: 773 occ -3.960856e-01 -1.077812e+01 Energy of MO: 774 occ -3.960301e-01 -1.077661e+01 Energy of MO: 775 occ -3.957167e-01 -1.076809e+01 Energy of MO: 776 occ -3.942472e-01 -1.072810e+01 Energy of MO: 777 occ -3.933957e-01 -1.070493e+01 Energy of MO: 778 occ -3.901342e-01 -1.061618e+01 Energy of MO: 779 occ -3.888565e-01 -1.058141e+01 Energy of MO: 780 occ -3.878548e-01 -1.055415e+01 Energy of MO: 781 occ -3.872694e-01 -1.053822e+01 Energy of MO: 782 occ -3.850479e-01 -1.047777e+01 Energy of MO: 783 occ -3.848099e-01 -1.047129e+01 Energy of MO: 784 occ -3.843153e-01 -1.045783e+01 Energy of MO: 785 occ -3.829125e-01 -1.041966e+01 Energy of MO: 786 occ -3.819274e-01 -1.039286e+01 Energy of MO: 787 occ -3.809206e-01 -1.036546e+01 Energy of MO: 788 occ -3.781431e-01 -1.028988e+01 Energy of MO: 789 occ -3.776519e-01 -1.027651e+01 Energy of MO: 790 occ -3.768386e-01 -1.025438e+01 Energy of MO: 791 occ -3.756555e-01 -1.022219e+01 Energy of MO: 792 occ -3.750700e-01 -1.020626e+01 Energy of MO: 793 occ -3.749962e-01 -1.020425e+01 Energy of MO: 794 occ -3.745963e-01 -1.019337e+01 Energy of MO: 795 occ -3.736840e-01 -1.016854e+01 Energy of MO: 796 occ -3.721513e-01 -1.012683e+01 Energy of MO: 797 occ -3.715000e-01 -1.010911e+01 Energy of MO: 798 occ -3.714271e-01 -1.010713e+01 Energy of MO: 799 occ -3.681229e-01 -1.001721e+01 Energy of MO: 800 occ -3.678771e-01 -1.001053e+01 Energy of MO: 801 occ -3.674509e-01 -9.998929e+00 Energy of MO: 802 occ -3.673704e-01 -9.996737e+00 Energy of MO: 803 occ -3.671342e-01 -9.990310e+00 Energy of MO: 804 occ -3.660685e-01 -9.961310e+00 Energy of MO: 805 occ -3.634338e-01 -9.889616e+00 Energy of MO: 806 occ -3.633300e-01 -9.886792e+00 Energy of MO: 807 occ -3.612971e-01 -9.831473e+00 Energy of MO: 808 occ -3.609165e-01 -9.821116e+00 Energy of MO: 809 occ -3.592651e-01 -9.776179e+00 Energy of MO: 810 occ -3.589754e-01 -9.768296e+00 Energy of MO: 811 occ -3.582826e-01 -9.749443e+00 Energy of MO: 812 occ -3.580003e-01 -9.741761e+00 Energy of MO: 813 occ -3.549525e-01 -9.658825e+00 Energy of MO: 814 occ -3.536846e-01 -9.624325e+00 Energy of MO: 815 occ -3.523431e-01 -9.587820e+00 Energy of MO: 816 occ -3.522440e-01 -9.585123e+00 Energy of MO: 817 occ -3.517833e-01 -9.572587e+00 Energy of MO: 818 occ -3.514268e-01 -9.562886e+00 Energy of MO: 819 occ -3.509112e-01 -9.548857e+00 Energy of MO: 820 occ -3.505631e-01 -9.539383e+00 Energy of MO: 821 occ -3.498908e-01 -9.521089e+00 Energy of MO: 822 occ -3.491772e-01 -9.501670e+00 Energy of MO: 823 occ -3.490001e-01 -9.496852e+00 Energy of MO: 824 occ -3.482695e-01 -9.476971e+00 Energy of MO: 825 occ -3.481173e-01 -9.472830e+00 Energy of MO: 826 occ -3.474197e-01 -9.453848e+00 Energy of MO: 827 occ -3.470041e-01 -9.442537e+00 Energy of MO: 828 occ -3.459949e-01 -9.415075e+00 Energy of MO: 829 occ -3.458988e-01 -9.412461e+00 Energy of MO: 830 occ -3.456019e-01 -9.404382e+00 Energy of MO: 831 occ -3.436476e-01 -9.351201e+00 Energy of MO: 832 occ -3.435107e-01 -9.347476e+00 Energy of MO: 833 occ -3.430286e-01 -9.334359e+00 Energy of MO: 834 occ -3.417832e-01 -9.300468e+00 Energy of MO: 835 occ -3.409763e-01 -9.278512e+00 Energy of MO: 836 occ -3.388094e-01 -9.219547e+00 Energy of MO: 837 occ -3.384886e-01 -9.210818e+00 Energy of MO: 838 occ -3.343203e-01 -9.097391e+00 Energy of MO: 839 occ -3.340961e-01 -9.091290e+00 Energy of MO: 840 occ -3.335767e-01 -9.077157e+00 Energy of MO: 841 occ -3.320474e-01 -9.035541e+00 Energy of MO: 842 occ -3.308507e-01 -9.002977e+00 Energy of MO: 843 occ -3.305856e-01 -8.995764e+00 Energy of MO: 844 occ -3.286675e-01 -8.943569e+00 Energy of MO: 845 occ -3.199652e-01 -8.706765e+00 Energy of MO: 846 occ -3.195823e-01 -8.696348e+00 Energy of MO: 847 occ -3.165852e-01 -8.614789e+00 Energy of MO: 848 occ -3.127245e-01 -8.509734e+00 Energy of MO: 849 occ -3.106924e-01 -8.454437e+00 Energy of MO: 850 occ -3.069196e-01 -8.351774e+00 Energy of MO: 851 occ -3.059686e-01 -8.325895e+00 Energy of MO: 852 occ -3.047818e-01 -8.293602e+00 Energy of MO: 853 occ -2.975563e-01 -8.096984e+00 Energy of MO: 854 occ -2.955114e-01 -8.041339e+00 Energy of MO: 855 occ -2.949043e-01 -8.024820e+00 Energy of MO: 856 occ -2.925038e-01 -7.959496e+00 Energy of MO: 857 occ -2.904038e-01 -7.902352e+00 Energy of MO: 858 occ -2.844600e-01 -7.740613e+00 Energy of MO: 859 occ -2.838847e-01 -7.724958e+00 Energy of MO: 860 occ -2.753605e-01 -7.493001e+00 Energy of MO: 861 occ -2.740455e-01 -7.457217e+00 Energy of MO: 862 occ -2.615991e-01 -7.118531e+00 Energy of MO: 863 occ -2.613382e-01 -7.111430e+00 Energy of MO: 864 unocc -1.264588e-01 -3.441147e+00 Energy of MO: 865 unocc -1.264159e-01 -3.439978e+00 Energy of MO: 866 unocc -1.115442e-01 -3.035297e+00 Energy of MO: 867 unocc -1.110323e-01 -3.021366e+00 Energy of MO: 868 unocc -1.055927e-01 -2.873348e+00 Energy of MO: 869 unocc -1.054265e-01 -2.868824e+00 Energy of MO: 870 unocc -9.593911e-02 -2.610657e+00 Energy of MO: 871 unocc -9.460172e-02 -2.574264e+00 Energy of MO: 872 unocc -9.310076e-02 -2.533421e+00 Energy of MO: 873 unocc -9.299118e-02 -2.530439e+00 Energy of MO: 874 unocc -8.026327e-02 -2.184092e+00 Energy of MO: 875 unocc -7.963149e-02 -2.166900e+00 Energy of MO: 876 unocc -7.916375e-02 -2.154173e+00 Energy of MO: 877 unocc -7.753031e-02 -2.109724e+00 Energy of MO: 878 unocc -6.717729e-02 -1.828002e+00 Energy of MO: 879 unocc -6.690258e-02 -1.820527e+00 Energy of MO: 880 unocc -6.363532e-02 -1.731619e+00 Energy of MO: 881 unocc -6.344243e-02 -1.726370e+00 Energy of MO: 882 unocc -6.315195e-02 -1.718466e+00 Energy of MO: 883 unocc -6.241997e-02 -1.698547e+00 Energy of MO: 884 unocc -6.040247e-02 -1.643648e+00 Energy of MO: 885 unocc -5.693941e-02 -1.549413e+00 Energy of MO: 886 unocc -5.683422e-02 -1.546550e+00 Energy of MO: 887 unocc -5.575781e-02 -1.517259e+00 Energy of MO: 888 unocc -5.556167e-02 -1.511922e+00 Energy of MO: 889 unocc -5.511215e-02 -1.499690e+00 Energy of MO: 890 unocc -5.016273e-02 -1.365008e+00 Energy of MO: 891 unocc -4.989898e-02 -1.357831e+00 Energy of MO: 892 unocc -4.867224e-02 -1.324450e+00 Energy of MO: 893 unocc -4.856389e-02 -1.321501e+00 Energy of MO: 894 unocc -4.767791e-02 -1.297392e+00 Energy of MO: 895 unocc -4.646423e-02 -1.264366e+00 Energy of MO: 896 unocc -4.584381e-02 -1.247484e+00 Energy of MO: 897 unocc -4.538776e-02 -1.235074e+00 Energy of MO: 898 unocc -4.530684e-02 -1.232872e+00 Energy of MO: 899 unocc -4.489040e-02 -1.221540e+00 Energy of MO: 900 unocc -4.306806e-02 -1.171951e+00 Energy of MO: 901 unocc -3.895609e-02 -1.060058e+00 Energy of MO: 902 unocc -3.895200e-02 -1.059946e+00 Energy of MO: 903 unocc -3.865906e-02 -1.051975e+00 Energy of MO: 904 unocc -3.850556e-02 -1.047798e+00 Energy of MO: 905 unocc -3.827075e-02 -1.041408e+00 Energy of MO: 906 unocc -3.820593e-02 -1.039645e+00 Energy of MO: 907 unocc -3.814042e-02 -1.037862e+00 Energy of MO: 908 unocc -3.807506e-02 -1.036083e+00 Energy of MO: 909 unocc -3.438431e-02 -9.356521e-01 Energy of MO: 910 unocc -3.403661e-02 -9.261907e-01 Energy of MO: 911 unocc -3.320908e-02 -9.036722e-01 Energy of MO: 912 unocc -3.298464e-02 -8.975650e-01 Energy of MO: 913 unocc -3.282796e-02 -8.933013e-01 Energy of MO: 914 unocc -3.276721e-02 -8.916482e-01 Energy of MO: 915 unocc -3.233162e-02 -8.797953e-01 Energy of MO: 916 unocc -3.036319e-02 -8.262309e-01 Energy of MO: 917 unocc -3.003015e-02 -8.171686e-01 Energy of MO: 918 unocc -2.974111e-02 -8.093032e-01 Energy of MO: 919 unocc -2.880981e-02 -7.839610e-01 Energy of MO: 920 unocc -2.877628e-02 -7.830486e-01 Energy of MO: 921 unocc -2.842957e-02 -7.736142e-01 Energy of MO: 922 unocc -2.772268e-02 -7.543785e-01 Energy of MO: 923 unocc -2.728762e-02 -7.425399e-01 Energy of MO: 924 unocc -2.700900e-02 -7.349581e-01 Energy of MO: 925 unocc -2.689184e-02 -7.317701e-01 Energy of MO: 926 unocc -2.641858e-02 -7.188919e-01 Energy of MO: 927 unocc -2.595680e-02 -7.063262e-01 Energy of MO: 928 unocc -2.406950e-02 -6.549698e-01 Energy of MO: 929 unocc -2.387735e-02 -6.497410e-01 Energy of MO: 930 unocc -2.191048e-02 -5.962193e-01 Energy of MO: 931 unocc -2.168898e-02 -5.901918e-01 Energy of MO: 932 unocc -1.925863e-02 -5.240581e-01 Energy of MO: 933 unocc -1.912737e-02 -5.204864e-01 Energy of MO: 934 unocc -1.842089e-02 -5.012619e-01 Energy of MO: 935 unocc -1.802852e-02 -4.905849e-01 Energy of MO: 936 unocc -1.641844e-02 -4.467721e-01 Energy of MO: 937 unocc -1.525500e-02 -4.151129e-01 Energy of MO: 938 unocc -1.495487e-02 -4.069461e-01 Energy of MO: 939 unocc -1.327003e-02 -3.610989e-01 Energy of MO: 940 unocc -1.304106e-02 -3.548681e-01 Energy of MO: 941 unocc -1.257831e-02 -3.422759e-01 Energy of MO: 942 unocc -1.209276e-02 -3.290635e-01 Energy of MO: 943 unocc -1.179774e-02 -3.210353e-01 Energy of MO: 944 unocc -1.029227e-02 -2.800693e-01 Energy of MO: 945 unocc -9.810575e-03 -2.669615e-01 Energy of MO: 946 unocc -9.622187e-03 -2.618351e-01 Energy of MO: 947 unocc -7.928451e-03 -2.157459e-01 Energy of MO: 948 unocc -7.230087e-03 -1.967423e-01 Energy of MO: 949 unocc -6.905598e-03 -1.879124e-01 Energy of MO: 950 unocc -5.106388e-03 -1.389530e-01 Energy of MO: 951 unocc -5.082935e-03 -1.383148e-01 Energy of MO: 952 unocc -4.933239e-03 -1.342413e-01 Energy of MO: 953 unocc -2.480321e-03 -6.749352e-02 Energy of MO: 954 unocc -1.697765e-03 -4.619890e-02 Energy of MO: 955 unocc -7.441255e-04 -2.024885e-02 Energy of MO: 956 unocc 2.210518e-05 6.015174e-04 Energy of MO: 957 unocc 2.347827e-04 6.388814e-03 Energy of MO: 958 unocc 8.212222e-04 2.234677e-02 Energy of MO: 959 unocc 1.354549e-03 3.685946e-02 Energy of MO: 960 unocc 1.586054e-03 4.315908e-02 Energy of MO: 961 unocc 1.729396e-03 4.705963e-02 Energy of MO: 962 unocc 3.176780e-03 8.644528e-02 Energy of MO: 963 unocc 3.413040e-03 9.287430e-02 Energy of MO: 964 unocc 5.279256e-03 1.436570e-01 Energy of MO: 965 unocc 5.523266e-03 1.502969e-01 Energy of MO: 966 unocc 7.220742e-03 1.964880e-01 Energy of MO: 967 unocc 7.433574e-03 2.022795e-01 Energy of MO: 968 unocc 7.545676e-03 2.053299e-01 Energy of MO: 969 unocc 7.650073e-03 2.081707e-01 Energy of MO: 970 unocc 7.914349e-03 2.153621e-01 Energy of MO: 971 unocc 8.594022e-03 2.338571e-01 Energy of MO: 972 unocc 8.841194e-03 2.405831e-01 Energy of MO: 973 unocc 1.005868e-02 2.737129e-01 Energy of MO: 974 unocc 1.036898e-02 2.821565e-01 Energy of MO: 975 unocc 1.155845e-02 3.145240e-01 Energy of MO: 976 unocc 1.273005e-02 3.464051e-01 Energy of MO: 977 unocc 1.287124e-02 3.502472e-01 Energy of MO: 978 unocc 1.317025e-02 3.583836e-01 Energy of MO: 979 unocc 1.356579e-02 3.691470e-01 Energy of MO: 980 unocc 1.371018e-02 3.730760e-01 Energy of MO: 981 unocc 1.461094e-02 3.975871e-01 Energy of MO: 982 unocc 1.613596e-02 4.390853e-01 Energy of MO: 983 unocc 1.636905e-02 4.454281e-01 Energy of MO: 984 unocc 1.665902e-02 4.533185e-01 Energy of MO: 985 unocc 1.794089e-02 4.882004e-01 Energy of MO: 986 unocc 1.892282e-02 5.149204e-01 Energy of MO: 987 unocc 1.916605e-02 5.215391e-01 Energy of MO: 988 unocc 2.101146e-02 5.717556e-01 Energy of MO: 989 unocc 2.189911e-02 5.959099e-01 Energy of MO: 990 unocc 2.272704e-02 6.184392e-01 Energy of MO: 991 unocc 2.306189e-02 6.275509e-01 Energy of MO: 992 unocc 2.318729e-02 6.309634e-01 Energy of MO: 993 unocc 2.325978e-02 6.329359e-01 Energy of MO: 994 unocc 2.372545e-02 6.456075e-01 Energy of MO: 995 unocc 2.399052e-02 6.528204e-01 Energy of MO: 996 unocc 2.416487e-02 6.575649e-01 Energy of MO: 997 unocc 2.423741e-02 6.595387e-01 Energy of MO: 998 unocc 2.480606e-02 6.750127e-01 Energy of MO: 999 unocc 2.523837e-02 6.867766e-01 Energy of MO: 1000 unocc 2.555018e-02 6.952614e-01 Energy of MO: 1001 unocc 2.620102e-02 7.129718e-01 Energy of MO: 1002 unocc 2.625177e-02 7.143527e-01 Energy of MO: 1003 unocc 2.776977e-02 7.556599e-01 Energy of MO: 1004 unocc 2.784611e-02 7.577373e-01 Energy of MO: 1005 unocc 2.793987e-02 7.602885e-01 Energy of MO: 1006 unocc 3.066264e-02 8.343795e-01 Energy of MO: 1007 unocc 3.088496e-02 8.404293e-01 Energy of MO: 1008 unocc 3.109469e-02 8.461363e-01 Energy of MO: 1009 unocc 3.121067e-02 8.492924e-01 Energy of MO: 1010 unocc 3.150457e-02 8.572899e-01 Energy of MO: 1011 unocc 3.366332e-02 9.160329e-01 Energy of MO: 1012 unocc 3.413880e-02 9.289714e-01 Energy of MO: 1013 unocc 3.589581e-02 9.767825e-01 Energy of MO: 1014 unocc 3.753986e-02 1.021520e+00 Energy of MO: 1015 unocc 3.805459e-02 1.035526e+00 Energy of MO: 1016 unocc 3.841198e-02 1.045252e+00 Energy of MO: 1017 unocc 3.877803e-02 1.055212e+00 Energy of MO: 1018 unocc 3.936736e-02 1.071249e+00 Energy of MO: 1019 unocc 4.118739e-02 1.120775e+00 Energy of MO: 1020 unocc 4.168022e-02 1.134186e+00 Energy of MO: 1021 unocc 4.318666e-02 1.175178e+00 Energy of MO: 1022 unocc 4.421323e-02 1.203113e+00 Energy of MO: 1023 unocc 4.435244e-02 1.206901e+00 Energy of MO: 1024 unocc 4.445789e-02 1.209770e+00 Energy of MO: 1025 unocc 4.495120e-02 1.223194e+00 Energy of MO: 1026 unocc 4.555209e-02 1.239545e+00 Energy of MO: 1027 unocc 4.724778e-02 1.285688e+00 Energy of MO: 1028 unocc 4.745108e-02 1.291220e+00 Energy of MO: 1029 unocc 4.826728e-02 1.313430e+00 Energy of MO: 1030 unocc 4.881607e-02 1.328363e+00 Energy of MO: 1031 unocc 4.943174e-02 1.345117e+00 Energy of MO: 1032 unocc 4.983676e-02 1.356138e+00 Energy of MO: 1033 unocc 5.000170e-02 1.360626e+00 Energy of MO: 1034 unocc 5.032228e-02 1.369350e+00 Energy of MO: 1035 unocc 5.141713e-02 1.399143e+00 Energy of MO: 1036 unocc 5.216929e-02 1.419610e+00 Energy of MO: 1037 unocc 5.228406e-02 1.422733e+00 Energy of MO: 1038 unocc 5.265393e-02 1.432798e+00 Energy of MO: 1039 unocc 5.291552e-02 1.439916e+00 Energy of MO: 1040 unocc 5.319861e-02 1.447619e+00 Energy of MO: 1041 unocc 5.348120e-02 1.455309e+00 Energy of MO: 1042 unocc 5.369413e-02 1.461103e+00 Energy of MO: 1043 unocc 5.383906e-02 1.465047e+00 Energy of MO: 1044 unocc 5.398761e-02 1.469089e+00 Energy of MO: 1045 unocc 5.426586e-02 1.476661e+00 Energy of MO: 1046 unocc 5.440268e-02 1.480384e+00 Energy of MO: 1047 unocc 5.455373e-02 1.484494e+00 Energy of MO: 1048 unocc 5.490461e-02 1.494042e+00 Energy of MO: 1049 unocc 5.524739e-02 1.503370e+00 Energy of MO: 1050 unocc 5.531040e-02 1.505085e+00 Energy of MO: 1051 unocc 5.633711e-02 1.533023e+00 Energy of MO: 1052 unocc 5.637661e-02 1.534098e+00 Energy of MO: 1053 unocc 5.644900e-02 1.536068e+00 Energy of MO: 1054 unocc 5.661746e-02 1.540652e+00 Energy of MO: 1055 unocc 5.699453e-02 1.550912e+00 Energy of MO: 1056 unocc 5.711412e-02 1.554167e+00 Energy of MO: 1057 unocc 5.773711e-02 1.571119e+00 Energy of MO: 1058 unocc 5.795880e-02 1.577152e+00 Energy of MO: 1059 unocc 5.817018e-02 1.582904e+00 Energy of MO: 1060 unocc 5.830402e-02 1.586546e+00 Energy of MO: 1061 unocc 5.896485e-02 1.604528e+00 Energy of MO: 1062 unocc 5.934853e-02 1.614969e+00 Energy of MO: 1063 unocc 5.961008e-02 1.622086e+00 Energy of MO: 1064 unocc 5.981022e-02 1.627532e+00 Energy of MO: 1065 unocc 5.983363e-02 1.628169e+00 Energy of MO: 1066 unocc 6.029335e-02 1.640679e+00 Energy of MO: 1067 unocc 6.036283e-02 1.642569e+00 Energy of MO: 1068 unocc 6.067531e-02 1.651072e+00 Energy of MO: 1069 unocc 6.225045e-02 1.693935e+00 Energy of MO: 1070 unocc 6.235039e-02 1.696654e+00 Energy of MO: 1071 unocc 6.262094e-02 1.704016e+00 Energy of MO: 1072 unocc 6.280942e-02 1.709145e+00 Energy of MO: 1073 unocc 6.380274e-02 1.736175e+00 Energy of MO: 1074 unocc 6.416627e-02 1.746067e+00 Energy of MO: 1075 unocc 6.503839e-02 1.769799e+00 Energy of MO: 1076 unocc 6.602105e-02 1.796539e+00 Energy of MO: 1077 unocc 6.631985e-02 1.804669e+00 Energy of MO: 1078 unocc 6.682911e-02 1.818527e+00 Energy of MO: 1079 unocc 6.819067e-02 1.855577e+00 Energy of MO: 1080 unocc 6.823143e-02 1.856686e+00 Energy of MO: 1081 unocc 6.839017e-02 1.861006e+00 Energy of MO: 1082 unocc 6.848485e-02 1.863583e+00 Energy of MO: 1083 unocc 7.030147e-02 1.913016e+00 Energy of MO: 1084 unocc 7.032857e-02 1.913753e+00 Energy of MO: 1085 unocc 7.096909e-02 1.931183e+00 Energy of MO: 1086 unocc 7.099155e-02 1.931794e+00 Energy of MO: 1087 unocc 7.257868e-02 1.974982e+00 Energy of MO: 1088 unocc 7.280951e-02 1.981263e+00 Energy of MO: 1089 unocc 7.342878e-02 1.998115e+00 Energy of MO: 1090 unocc 7.345922e-02 1.998943e+00 Energy of MO: 1091 unocc 7.404356e-02 2.014844e+00 Energy of MO: 1092 unocc 7.405080e-02 2.015041e+00 Energy of MO: 1093 unocc 7.554985e-02 2.055833e+00 Energy of MO: 1094 unocc 7.574526e-02 2.061150e+00 Energy of MO: 1095 unocc 7.617955e-02 2.072968e+00 Energy of MO: 1096 unocc 7.630918e-02 2.076495e+00 Energy of MO: 1097 unocc 7.649005e-02 2.081417e+00 Energy of MO: 1098 unocc 7.660473e-02 2.084537e+00 Energy of MO: 1099 unocc 7.684317e-02 2.091026e+00 Energy of MO: 1100 unocc 7.825483e-02 2.129439e+00 Energy of MO: 1101 unocc 7.916290e-02 2.154149e+00 Energy of MO: 1102 unocc 7.931162e-02 2.158196e+00 Energy of MO: 1103 unocc 7.937954e-02 2.160044e+00 Energy of MO: 1104 unocc 7.941150e-02 2.160914e+00 Energy of MO: 1105 unocc 7.953342e-02 2.164232e+00 Energy of MO: 1106 unocc 7.966524e-02 2.167819e+00 Energy of MO: 1107 unocc 7.970257e-02 2.168835e+00 Energy of MO: 1108 unocc 7.977014e-02 2.170673e+00 Energy of MO: 1109 unocc 8.010230e-02 2.179712e+00 Energy of MO: 1110 unocc 8.033113e-02 2.185939e+00 Energy of MO: 1111 unocc 8.037860e-02 2.187231e+00 Energy of MO: 1112 unocc 8.084084e-02 2.199809e+00 Energy of MO: 1113 unocc 8.108253e-02 2.206385e+00 Energy of MO: 1114 unocc 8.175250e-02 2.224617e+00 Energy of MO: 1115 unocc 8.204332e-02 2.232530e+00 Energy of MO: 1116 unocc 8.206731e-02 2.233183e+00 Energy of MO: 1117 unocc 8.224328e-02 2.237971e+00 Energy of MO: 1118 unocc 8.231373e-02 2.239888e+00 Energy of MO: 1119 unocc 8.255295e-02 2.246398e+00 Energy of MO: 1120 unocc 8.264303e-02 2.248849e+00 Energy of MO: 1121 unocc 8.298190e-02 2.258071e+00 Energy of MO: 1122 unocc 8.314665e-02 2.262554e+00 Energy of MO: 1123 unocc 8.345504e-02 2.270945e+00 Energy of MO: 1124 unocc 8.353819e-02 2.273208e+00 Energy of MO: 1125 unocc 8.366879e-02 2.276762e+00 Energy of MO: 1126 unocc 8.378450e-02 2.279910e+00 Energy of MO: 1127 unocc 8.388817e-02 2.282732e+00 Energy of MO: 1128 unocc 8.399569e-02 2.285657e+00 Energy of MO: 1129 unocc 8.403091e-02 2.286616e+00 Energy of MO: 1130 unocc 8.417411e-02 2.290512e+00 Energy of MO: 1131 unocc 8.421607e-02 2.291654e+00 Energy of MO: 1132 unocc 8.432071e-02 2.294502e+00 Energy of MO: 1133 unocc 8.441556e-02 2.297083e+00 Energy of MO: 1134 unocc 8.562080e-02 2.329879e+00 Energy of MO: 1135 unocc 8.587841e-02 2.336889e+00 Energy of MO: 1136 unocc 8.589389e-02 2.337310e+00 Energy of MO: 1137 unocc 8.611385e-02 2.343296e+00 Energy of MO: 1138 unocc 8.615982e-02 2.344547e+00 Energy of MO: 1139 unocc 8.625148e-02 2.347041e+00 Energy of MO: 1140 unocc 8.635091e-02 2.349747e+00 Energy of MO: 1141 unocc 8.652456e-02 2.354472e+00 Energy of MO: 1142 unocc 8.656883e-02 2.355677e+00 Energy of MO: 1143 unocc 8.740887e-02 2.378536e+00 Energy of MO: 1144 unocc 8.742548e-02 2.378987e+00 Energy of MO: 1145 unocc 8.748424e-02 2.380586e+00 Energy of MO: 1146 unocc 8.792926e-02 2.392696e+00 Energy of MO: 1147 unocc 8.796851e-02 2.393764e+00 Energy of MO: 1148 unocc 8.812048e-02 2.397900e+00 Energy of MO: 1149 unocc 8.813333e-02 2.398249e+00 Energy of MO: 1150 unocc 8.835624e-02 2.404315e+00 Energy of MO: 1151 unocc 8.836833e-02 2.404644e+00 Energy of MO: 1152 unocc 8.845508e-02 2.407005e+00 Energy of MO: 1153 unocc 8.849679e-02 2.408140e+00 Energy of MO: 1154 unocc 8.855995e-02 2.409858e+00 Energy of MO: 1155 unocc 8.856942e-02 2.410116e+00 Energy of MO: 1156 unocc 8.868374e-02 2.413227e+00 Energy of MO: 1157 unocc 8.871312e-02 2.414026e+00 Energy of MO: 1158 unocc 8.881804e-02 2.416881e+00 Energy of MO: 1159 unocc 8.914522e-02 2.425784e+00 Energy of MO: 1160 unocc 8.926507e-02 2.429046e+00 Energy of MO: 1161 unocc 8.931510e-02 2.430407e+00 Energy of MO: 1162 unocc 8.934053e-02 2.431099e+00 Energy of MO: 1163 unocc 8.953857e-02 2.436488e+00 Energy of MO: 1164 unocc 8.974041e-02 2.441980e+00 Energy of MO: 1165 unocc 8.980652e-02 2.443779e+00 Energy of MO: 1166 unocc 9.006170e-02 2.450723e+00 Energy of MO: 1167 unocc 9.009491e-02 2.451627e+00 Energy of MO: 1168 unocc 9.018463e-02 2.454068e+00 Energy of MO: 1169 unocc 9.018722e-02 2.454139e+00 Energy of MO: 1170 unocc 9.050649e-02 2.462827e+00 Energy of MO: 1171 unocc 9.060060e-02 2.465388e+00 Energy of MO: 1172 unocc 9.070436e-02 2.468211e+00 Energy of MO: 1173 unocc 9.099313e-02 2.476069e+00 Energy of MO: 1174 unocc 9.100833e-02 2.476483e+00 Energy of MO: 1175 unocc 9.111165e-02 2.479294e+00 Energy of MO: 1176 unocc 9.122439e-02 2.482362e+00 Energy of MO: 1177 unocc 9.145619e-02 2.488669e+00 Energy of MO: 1178 unocc 9.148258e-02 2.489388e+00 Energy of MO: 1179 unocc 9.150253e-02 2.489931e+00 Energy of MO: 1180 unocc 9.175335e-02 2.496756e+00 Energy of MO: 1181 unocc 9.204007e-02 2.504558e+00 Energy of MO: 1182 unocc 9.224599e-02 2.510161e+00 Energy of MO: 1183 unocc 9.227246e-02 2.510881e+00 Energy of MO: 1184 unocc 9.230513e-02 2.511771e+00 Energy of MO: 1185 unocc 9.231536e-02 2.512049e+00 Energy of MO: 1186 unocc 9.243565e-02 2.515322e+00 Energy of MO: 1187 unocc 9.262441e-02 2.520459e+00 Energy of MO: 1188 unocc 9.266234e-02 2.521491e+00 Energy of MO: 1189 unocc 9.297330e-02 2.529952e+00 Energy of MO: 1190 unocc 9.307090e-02 2.532608e+00 Energy of MO: 1191 unocc 9.327802e-02 2.538245e+00 Energy of MO: 1192 unocc 9.359181e-02 2.546783e+00 Energy of MO: 1193 unocc 9.371439e-02 2.550119e+00 Energy of MO: 1194 unocc 9.384651e-02 2.553714e+00 Energy of MO: 1195 unocc 9.385691e-02 2.553997e+00 Energy of MO: 1196 unocc 9.412482e-02 2.561287e+00 Energy of MO: 1197 unocc 9.433972e-02 2.567135e+00 Energy of MO: 1198 unocc 9.468541e-02 2.576542e+00 Energy of MO: 1199 unocc 9.480699e-02 2.579850e+00 Energy of MO: 1200 unocc 9.483329e-02 2.580566e+00 Energy of MO: 1201 unocc 9.507615e-02 2.587175e+00 Energy of MO: 1202 unocc 9.558406e-02 2.600995e+00 Energy of MO: 1203 unocc 9.571301e-02 2.604504e+00 Energy of MO: 1204 unocc 9.572307e-02 2.604778e+00 Energy of MO: 1205 unocc 9.589217e-02 2.609380e+00 Energy of MO: 1206 unocc 9.594495e-02 2.610816e+00 Energy of MO: 1207 unocc 9.601219e-02 2.612646e+00 Energy of MO: 1208 unocc 9.635269e-02 2.621911e+00 Energy of MO: 1209 unocc 9.637485e-02 2.622514e+00 Energy of MO: 1210 unocc 9.676106e-02 2.633024e+00 Energy of MO: 1211 unocc 9.681817e-02 2.634578e+00 Energy of MO: 1212 unocc 9.697703e-02 2.638900e+00 Energy of MO: 1213 unocc 9.725486e-02 2.646461e+00 Energy of MO: 1214 unocc 9.733178e-02 2.648554e+00 Energy of MO: 1215 unocc 9.774440e-02 2.659782e+00 Energy of MO: 1216 unocc 9.798360e-02 2.666291e+00 Energy of MO: 1217 unocc 9.802752e-02 2.667486e+00 Energy of MO: 1218 unocc 9.807886e-02 2.668883e+00 Energy of MO: 1219 unocc 9.818699e-02 2.671825e+00 Energy of MO: 1220 unocc 9.854698e-02 2.681621e+00 Energy of MO: 1221 unocc 9.892871e-02 2.692009e+00 Energy of MO: 1222 unocc 9.927245e-02 2.701363e+00 Energy of MO: 1223 unocc 9.929961e-02 2.702102e+00 Energy of MO: 1224 unocc 9.962731e-02 2.711019e+00 Energy of MO: 1225 unocc 9.977429e-02 2.715018e+00 Energy of MO: 1226 unocc 9.998202e-02 2.720671e+00 Energy of MO: 1227 unocc 1.002979e-01 2.729265e+00 Energy of MO: 1228 unocc 1.003327e-01 2.730212e+00 Energy of MO: 1229 unocc 1.003984e-01 2.732002e+00 Energy of MO: 1230 unocc 1.005878e-01 2.737156e+00 Energy of MO: 1231 unocc 1.006167e-01 2.737941e+00 Energy of MO: 1232 unocc 1.008821e-01 2.745163e+00 Energy of MO: 1233 unocc 1.009081e-01 2.745870e+00 Energy of MO: 1234 unocc 1.010288e-01 2.749155e+00 Energy of MO: 1235 unocc 1.013256e-01 2.757232e+00 Energy of MO: 1236 unocc 1.013603e-01 2.758175e+00 Energy of MO: 1237 unocc 1.014681e-01 2.761110e+00 Energy of MO: 1238 unocc 1.014782e-01 2.761383e+00 Energy of MO: 1239 unocc 1.016910e-01 2.767175e+00 Energy of MO: 1240 unocc 1.020021e-01 2.775641e+00 Energy of MO: 1241 unocc 1.021431e-01 2.779478e+00 Energy of MO: 1242 unocc 1.021887e-01 2.780719e+00 Energy of MO: 1243 unocc 1.023286e-01 2.784525e+00 Energy of MO: 1244 unocc 1.023975e-01 2.786401e+00 Energy of MO: 1245 unocc 1.025827e-01 2.791439e+00 Energy of MO: 1246 unocc 1.025880e-01 2.791585e+00 Energy of MO: 1247 unocc 1.026367e-01 2.792909e+00 Energy of MO: 1248 unocc 1.031937e-01 2.808066e+00 Energy of MO: 1249 unocc 1.040946e-01 2.832580e+00 Energy of MO: 1250 unocc 1.041684e-01 2.834588e+00 Energy of MO: 1251 unocc 1.045025e-01 2.843682e+00 Energy of MO: 1252 unocc 1.048827e-01 2.854026e+00 Energy of MO: 1253 unocc 1.049135e-01 2.854866e+00 Energy of MO: 1254 unocc 1.051864e-01 2.862290e+00 Energy of MO: 1255 unocc 1.052362e-01 2.863646e+00 Energy of MO: 1256 unocc 1.057326e-01 2.877154e+00 Energy of MO: 1257 unocc 1.059707e-01 2.883634e+00 Energy of MO: 1258 unocc 1.061648e-01 2.888913e+00 Energy of MO: 1259 unocc 1.067584e-01 2.905066e+00 Energy of MO: 1260 unocc 1.069705e-01 2.910840e+00 Energy of MO: 1261 unocc 1.071996e-01 2.917074e+00 Energy of MO: 1262 unocc 1.073224e-01 2.920415e+00 Energy of MO: 1263 unocc 1.079849e-01 2.938442e+00 Energy of MO: 1264 unocc 1.080844e-01 2.941150e+00 Energy of MO: 1265 unocc 1.091340e-01 2.969712e+00 Energy of MO: 1266 unocc 1.091503e-01 2.970154e+00 Energy of MO: 1267 unocc 1.095095e-01 2.979928e+00 Energy of MO: 1268 unocc 1.098235e-01 2.988472e+00 Energy of MO: 1269 unocc 1.103990e-01 3.004134e+00 Energy of MO: 1270 unocc 1.109062e-01 3.017934e+00 Energy of MO: 1271 unocc 1.110148e-01 3.020891e+00 Energy of MO: 1272 unocc 1.117934e-01 3.042077e+00 Energy of MO: 1273 unocc 1.119303e-01 3.045803e+00 Energy of MO: 1274 unocc 1.125213e-01 3.061884e+00 Energy of MO: 1275 unocc 1.125858e-01 3.063641e+00 Energy of MO: 1276 unocc 1.128731e-01 3.071459e+00 Energy of MO: 1277 unocc 1.132375e-01 3.081373e+00 Energy of MO: 1278 unocc 1.134859e-01 3.088134e+00 Energy of MO: 1279 unocc 1.143203e-01 3.110839e+00 Energy of MO: 1280 unocc 1.146249e-01 3.119126e+00 Energy of MO: 1281 unocc 1.146740e-01 3.120463e+00 Energy of MO: 1282 unocc 1.146940e-01 3.121007e+00 Energy of MO: 1283 unocc 1.149993e-01 3.129315e+00 Energy of MO: 1284 unocc 1.150888e-01 3.131750e+00 Energy of MO: 1285 unocc 1.164012e-01 3.167464e+00 Energy of MO: 1286 unocc 1.164636e-01 3.169161e+00 Energy of MO: 1287 unocc 1.172472e-01 3.190483e+00 Energy of MO: 1288 unocc 1.174319e-01 3.195510e+00 Energy of MO: 1289 unocc 1.176489e-01 3.201415e+00 Energy of MO: 1290 unocc 1.186350e-01 3.228248e+00 Energy of MO: 1291 unocc 1.186868e-01 3.229659e+00 Energy of MO: 1292 unocc 1.191242e-01 3.241559e+00 Energy of MO: 1293 unocc 1.192052e-01 3.243764e+00 Energy of MO: 1294 unocc 1.202706e-01 3.272755e+00 Energy of MO: 1295 unocc 1.204797e-01 3.278444e+00 Energy of MO: 1296 unocc 1.214378e-01 3.304516e+00 Energy of MO: 1297 unocc 1.215385e-01 3.307257e+00 Energy of MO: 1298 unocc 1.225840e-01 3.335706e+00 Energy of MO: 1299 unocc 1.227628e-01 3.340574e+00 Energy of MO: 1300 unocc 1.228616e-01 3.343261e+00 Energy of MO: 1301 unocc 1.239855e-01 3.373844e+00 Energy of MO: 1302 unocc 1.241096e-01 3.377221e+00 Energy of MO: 1303 unocc 1.244167e-01 3.385576e+00 Energy of MO: 1304 unocc 1.249872e-01 3.401102e+00 Energy of MO: 1305 unocc 1.250284e-01 3.402224e+00 Energy of MO: 1306 unocc 1.253204e-01 3.410169e+00 Energy of MO: 1307 unocc 1.261142e-01 3.431768e+00 Energy of MO: 1308 unocc 1.261380e-01 3.432416e+00 Energy of MO: 1309 unocc 1.267483e-01 3.449024e+00 Energy of MO: 1310 unocc 1.283682e-01 3.493103e+00 Energy of MO: 1311 unocc 1.284648e-01 3.495733e+00 Energy of MO: 1312 unocc 1.298146e-01 3.532462e+00 Energy of MO: 1313 unocc 1.298686e-01 3.533933e+00 Energy of MO: 1314 unocc 1.302160e-01 3.543386e+00 Energy of MO: 1315 unocc 1.309306e-01 3.562831e+00 Energy of MO: 1316 unocc 1.311708e-01 3.569368e+00 Energy of MO: 1317 unocc 1.311775e-01 3.569550e+00 Energy of MO: 1318 unocc 1.313580e-01 3.574463e+00 Energy of MO: 1319 unocc 1.326162e-01 3.608698e+00 Energy of MO: 1320 unocc 1.327350e-01 3.611933e+00 Energy of MO: 1321 unocc 1.327641e-01 3.612723e+00 Energy of MO: 1322 unocc 1.335643e-01 3.634498e+00 Energy of MO: 1323 unocc 1.336073e-01 3.635669e+00 Energy of MO: 1324 unocc 1.336642e-01 3.637217e+00 Energy of MO: 1325 unocc 1.337722e-01 3.640156e+00 Energy of MO: 1326 unocc 1.338190e-01 3.641430e+00 Energy of MO: 1327 unocc 1.338712e-01 3.642851e+00 Energy of MO: 1328 unocc 1.344105e-01 3.657525e+00 Energy of MO: 1329 unocc 1.345629e-01 3.661673e+00 Energy of MO: 1330 unocc 1.356655e-01 3.691674e+00 Energy of MO: 1331 unocc 1.357448e-01 3.693834e+00 Energy of MO: 1332 unocc 1.357954e-01 3.695211e+00 Energy of MO: 1333 unocc 1.358165e-01 3.695785e+00 Energy of MO: 1334 unocc 1.359212e-01 3.698634e+00 Energy of MO: 1335 unocc 1.359509e-01 3.699442e+00 Energy of MO: 1336 unocc 1.361942e-01 3.706062e+00 Energy of MO: 1337 unocc 1.365336e-01 3.715298e+00 Energy of MO: 1338 unocc 1.367669e-01 3.721647e+00 Energy of MO: 1339 unocc 1.370425e-01 3.729146e+00 Energy of MO: 1340 unocc 1.370616e-01 3.729665e+00 Energy of MO: 1341 unocc 1.371977e-01 3.733370e+00 Energy of MO: 1342 unocc 1.373626e-01 3.737857e+00 Energy of MO: 1343 unocc 1.375744e-01 3.743619e+00 Energy of MO: 1344 unocc 1.376331e-01 3.745218e+00 Energy of MO: 1345 unocc 1.378111e-01 3.750062e+00 Energy of MO: 1346 unocc 1.380027e-01 3.755274e+00 Energy of MO: 1347 unocc 1.381671e-01 3.759749e+00 Energy of MO: 1348 unocc 1.383733e-01 3.765360e+00 Energy of MO: 1349 unocc 1.384174e-01 3.766559e+00 Energy of MO: 1350 unocc 1.384333e-01 3.766992e+00 Energy of MO: 1351 unocc 1.387606e-01 3.775898e+00 Energy of MO: 1352 unocc 1.388475e-01 3.778262e+00 Energy of MO: 1353 unocc 1.390019e-01 3.782465e+00 Energy of MO: 1354 unocc 1.390664e-01 3.784219e+00 Energy of MO: 1355 unocc 1.391433e-01 3.786311e+00 Energy of MO: 1356 unocc 1.392303e-01 3.788681e+00 Energy of MO: 1357 unocc 1.393423e-01 3.791728e+00 Energy of MO: 1358 unocc 1.394365e-01 3.794291e+00 Energy of MO: 1359 unocc 1.394805e-01 3.795488e+00 Energy of MO: 1360 unocc 1.396401e-01 3.799831e+00 Energy of MO: 1361 unocc 1.397162e-01 3.801902e+00 Energy of MO: 1362 unocc 1.398778e-01 3.806299e+00 Energy of MO: 1363 unocc 1.399919e-01 3.809404e+00 Energy of MO: 1364 unocc 1.402373e-01 3.816081e+00 Energy of MO: 1365 unocc 1.404745e-01 3.822535e+00 Energy of MO: 1366 unocc 1.405352e-01 3.824189e+00 Energy of MO: 1367 unocc 1.407588e-01 3.830272e+00 Energy of MO: 1368 unocc 1.409756e-01 3.836173e+00 Energy of MO: 1369 unocc 1.410008e-01 3.836858e+00 Energy of MO: 1370 unocc 1.411388e-01 3.840613e+00 Energy of MO: 1371 unocc 1.411766e-01 3.841643e+00 Energy of MO: 1372 unocc 1.412995e-01 3.844985e+00 Energy of MO: 1373 unocc 1.413508e-01 3.846381e+00 Energy of MO: 1374 unocc 1.414296e-01 3.848526e+00 Energy of MO: 1375 unocc 1.414578e-01 3.849293e+00 Energy of MO: 1376 unocc 1.416729e-01 3.855148e+00 Energy of MO: 1377 unocc 1.417434e-01 3.857064e+00 Energy of MO: 1378 unocc 1.418069e-01 3.858793e+00 Energy of MO: 1379 unocc 1.418346e-01 3.859548e+00 Energy of MO: 1380 unocc 1.419157e-01 3.861755e+00 Energy of MO: 1381 unocc 1.420370e-01 3.865056e+00 Energy of MO: 1382 unocc 1.422693e-01 3.871376e+00 Energy of MO: 1383 unocc 1.423870e-01 3.874580e+00 Energy of MO: 1384 unocc 1.424602e-01 3.876572e+00 Energy of MO: 1385 unocc 1.424751e-01 3.876976e+00 Energy of MO: 1386 unocc 1.425002e-01 3.877659e+00 Energy of MO: 1387 unocc 1.426365e-01 3.881368e+00 Energy of MO: 1388 unocc 1.430850e-01 3.893572e+00 Energy of MO: 1389 unocc 1.431176e-01 3.894460e+00 Energy of MO: 1390 unocc 1.432060e-01 3.896866e+00 Energy of MO: 1391 unocc 1.432523e-01 3.898124e+00 Energy of MO: 1392 unocc 1.433565e-01 3.900959e+00 Energy of MO: 1393 unocc 1.434469e-01 3.903420e+00 Energy of MO: 1394 unocc 1.435804e-01 3.907053e+00 Energy of MO: 1395 unocc 1.439503e-01 3.917118e+00 Energy of MO: 1396 unocc 1.439899e-01 3.918197e+00 Energy of MO: 1397 unocc 1.440786e-01 3.920610e+00 Energy of MO: 1398 unocc 1.441624e-01 3.922890e+00 Energy of MO: 1399 unocc 1.442649e-01 3.925680e+00 Energy of MO: 1400 unocc 1.443706e-01 3.928555e+00 Energy of MO: 1401 unocc 1.445660e-01 3.933872e+00 Energy of MO: 1402 unocc 1.447432e-01 3.938694e+00 Energy of MO: 1403 unocc 1.448049e-01 3.940373e+00 Energy of MO: 1404 unocc 1.449297e-01 3.943770e+00 Energy of MO: 1405 unocc 1.451032e-01 3.948492e+00 Energy of MO: 1406 unocc 1.452582e-01 3.952708e+00 Energy of MO: 1407 unocc 1.454491e-01 3.957903e+00 Energy of MO: 1408 unocc 1.454920e-01 3.959070e+00 Energy of MO: 1409 unocc 1.455762e-01 3.961362e+00 Energy of MO: 1410 unocc 1.456009e-01 3.962034e+00 Energy of MO: 1411 unocc 1.457679e-01 3.966578e+00 Energy of MO: 1412 unocc 1.461932e-01 3.978150e+00 Energy of MO: 1413 unocc 1.463838e-01 3.983339e+00 Energy of MO: 1414 unocc 1.464087e-01 3.984017e+00 Energy of MO: 1415 unocc 1.465682e-01 3.988355e+00 Energy of MO: 1416 unocc 1.466508e-01 3.990603e+00 Energy of MO: 1417 unocc 1.466566e-01 3.990761e+00 Energy of MO: 1418 unocc 1.466766e-01 3.991305e+00 Energy of MO: 1419 unocc 1.467111e-01 3.992245e+00 Energy of MO: 1420 unocc 1.467714e-01 3.993886e+00 Energy of MO: 1421 unocc 1.473202e-01 4.008818e+00 Energy of MO: 1422 unocc 1.474771e-01 4.013087e+00 Energy of MO: 1423 unocc 1.475221e-01 4.014312e+00 Energy of MO: 1424 unocc 1.479006e-01 4.024612e+00 Energy of MO: 1425 unocc 1.481856e-01 4.032366e+00 Energy of MO: 1426 unocc 1.482426e-01 4.033917e+00 Energy of MO: 1427 unocc 1.482539e-01 4.034225e+00 Energy of MO: 1428 unocc 1.487531e-01 4.047811e+00 Energy of MO: 1429 unocc 1.490321e-01 4.055402e+00 Energy of MO: 1430 unocc 1.491420e-01 4.058394e+00 Energy of MO: 1431 unocc 1.492021e-01 4.060027e+00 Energy of MO: 1432 unocc 1.494104e-01 4.065697e+00 Energy of MO: 1433 unocc 1.494429e-01 4.066582e+00 Energy of MO: 1434 unocc 1.494593e-01 4.067026e+00 Energy of MO: 1435 unocc 1.496905e-01 4.073318e+00 Energy of MO: 1436 unocc 1.497268e-01 4.074306e+00 Energy of MO: 1437 unocc 1.497946e-01 4.076152e+00 Energy of MO: 1438 unocc 1.499856e-01 4.081349e+00 Energy of MO: 1439 unocc 1.499947e-01 4.081596e+00 Energy of MO: 1440 unocc 1.502148e-01 4.087586e+00 Energy of MO: 1441 unocc 1.503349e-01 4.090853e+00 Energy of MO: 1442 unocc 1.504364e-01 4.093615e+00 Energy of MO: 1443 unocc 1.504868e-01 4.094988e+00 Energy of MO: 1444 unocc 1.506211e-01 4.098641e+00 Energy of MO: 1445 unocc 1.506383e-01 4.099109e+00 Energy of MO: 1446 unocc 1.508828e-01 4.105762e+00 Energy of MO: 1447 unocc 1.511256e-01 4.112369e+00 Energy of MO: 1448 unocc 1.512751e-01 4.116438e+00 Energy of MO: 1449 unocc 1.514068e-01 4.120021e+00 Energy of MO: 1450 unocc 1.515883e-01 4.124959e+00 Energy of MO: 1451 unocc 1.517213e-01 4.128579e+00 Energy of MO: 1452 unocc 1.527999e-01 4.157931e+00 Energy of MO: 1453 unocc 1.529748e-01 4.162689e+00 Energy of MO: 1454 unocc 1.531974e-01 4.168747e+00 Energy of MO: 1455 unocc 1.534980e-01 4.176928e+00 Energy of MO: 1456 unocc 1.536023e-01 4.179764e+00 Energy of MO: 1457 unocc 1.538137e-01 4.185518e+00 Energy of MO: 1458 unocc 1.538478e-01 4.186445e+00 Energy of MO: 1459 unocc 1.540497e-01 4.191940e+00 Energy of MO: 1460 unocc 1.546015e-01 4.206955e+00 Energy of MO: 1461 unocc 1.547044e-01 4.209755e+00 Energy of MO: 1462 unocc 1.548525e-01 4.213784e+00 Energy of MO: 1463 unocc 1.552090e-01 4.223487e+00 Energy of MO: 1464 unocc 1.554399e-01 4.229768e+00 Energy of MO: 1465 unocc 1.554908e-01 4.231155e+00 Energy of MO: 1466 unocc 1.558391e-01 4.240632e+00 Energy of MO: 1467 unocc 1.560255e-01 4.245705e+00 Energy of MO: 1468 unocc 1.563887e-01 4.255586e+00 Energy of MO: 1469 unocc 1.567557e-01 4.265573e+00 Energy of MO: 1470 unocc 1.569997e-01 4.272213e+00 Energy of MO: 1471 unocc 1.570376e-01 4.273246e+00 Energy of MO: 1472 unocc 1.572142e-01 4.278051e+00 Energy of MO: 1473 unocc 1.575194e-01 4.286356e+00 Energy of MO: 1474 unocc 1.576095e-01 4.288808e+00 Energy of MO: 1475 unocc 1.576657e-01 4.290335e+00 Energy of MO: 1476 unocc 1.581266e-01 4.302879e+00 Energy of MO: 1477 unocc 1.584761e-01 4.312388e+00 Energy of MO: 1478 unocc 1.588358e-01 4.322177e+00 Energy of MO: 1479 unocc 1.592309e-01 4.332929e+00 Energy of MO: 1480 unocc 1.593631e-01 4.336525e+00 Energy of MO: 1481 unocc 1.595036e-01 4.340349e+00 Energy of MO: 1482 unocc 1.597377e-01 4.346718e+00 Energy of MO: 1483 unocc 1.599176e-01 4.351613e+00 Energy of MO: 1484 unocc 1.599727e-01 4.353114e+00 Energy of MO: 1485 unocc 1.605731e-01 4.369451e+00 Energy of MO: 1486 unocc 1.609970e-01 4.380985e+00 Energy of MO: 1487 unocc 1.610528e-01 4.382504e+00 Energy of MO: 1488 unocc 1.611993e-01 4.386492e+00 Energy of MO: 1489 unocc 1.612907e-01 4.388979e+00 Energy of MO: 1490 unocc 1.614134e-01 4.392317e+00 Energy of MO: 1491 unocc 1.614644e-01 4.393704e+00 Energy of MO: 1492 unocc 1.615398e-01 4.395757e+00 Energy of MO: 1493 unocc 1.617514e-01 4.401515e+00 Energy of MO: 1494 unocc 1.621457e-01 4.412244e+00 Energy of MO: 1495 unocc 1.622424e-01 4.414875e+00 Energy of MO: 1496 unocc 1.625001e-01 4.421889e+00 Energy of MO: 1497 unocc 1.625941e-01 4.424446e+00 Energy of MO: 1498 unocc 1.629923e-01 4.435283e+00 Energy of MO: 1499 unocc 1.631838e-01 4.440493e+00 Energy of MO: 1500 unocc 1.633844e-01 4.445950e+00 Energy of MO: 1501 unocc 1.636857e-01 4.454151e+00 Energy of MO: 1502 unocc 1.638404e-01 4.458360e+00 Energy of MO: 1503 unocc 1.639598e-01 4.461608e+00 Energy of MO: 1504 unocc 1.639863e-01 4.462330e+00 Energy of MO: 1505 unocc 1.644971e-01 4.476229e+00 Energy of MO: 1506 unocc 1.647594e-01 4.483366e+00 Energy of MO: 1507 unocc 1.648821e-01 4.486705e+00 Energy of MO: 1508 unocc 1.652583e-01 4.496942e+00 Energy of MO: 1509 unocc 1.658511e-01 4.513073e+00 Energy of MO: 1510 unocc 1.660988e-01 4.519814e+00 Energy of MO: 1511 unocc 1.661522e-01 4.521268e+00 Energy of MO: 1512 unocc 1.663684e-01 4.527150e+00 Energy of MO: 1513 unocc 1.666638e-01 4.535188e+00 Energy of MO: 1514 unocc 1.667068e-01 4.536359e+00 Energy of MO: 1515 unocc 1.668042e-01 4.539009e+00 Energy of MO: 1516 unocc 1.669619e-01 4.543301e+00 Energy of MO: 1517 unocc 1.673006e-01 4.552518e+00 Energy of MO: 1518 unocc 1.674661e-01 4.557020e+00 Energy of MO: 1519 unocc 1.676145e-01 4.561060e+00 Energy of MO: 1520 unocc 1.678581e-01 4.567688e+00 Energy of MO: 1521 unocc 1.680365e-01 4.572542e+00 Energy of MO: 1522 unocc 1.680800e-01 4.573727e+00 Energy of MO: 1523 unocc 1.682738e-01 4.579000e+00 Energy of MO: 1524 unocc 1.685405e-01 4.586256e+00 Energy of MO: 1525 unocc 1.685968e-01 4.587788e+00 Energy of MO: 1526 unocc 1.689004e-01 4.596050e+00 Energy of MO: 1527 unocc 1.695857e-01 4.614698e+00 Energy of MO: 1528 unocc 1.697536e-01 4.619267e+00 Energy of MO: 1529 unocc 1.697687e-01 4.619679e+00 Energy of MO: 1530 unocc 1.698104e-01 4.620813e+00 Energy of MO: 1531 unocc 1.704334e-01 4.637766e+00 Energy of MO: 1532 unocc 1.708478e-01 4.649043e+00 Energy of MO: 1533 unocc 1.710631e-01 4.654902e+00 Energy of MO: 1534 unocc 1.713426e-01 4.662506e+00 Energy of MO: 1535 unocc 1.713927e-01 4.663871e+00 Energy of MO: 1536 unocc 1.715415e-01 4.667920e+00 Energy of MO: 1537 unocc 1.717224e-01 4.672842e+00 Energy of MO: 1538 unocc 1.719016e-01 4.677719e+00 Energy of MO: 1539 unocc 1.720709e-01 4.682326e+00 Energy of MO: 1540 unocc 1.724352e-01 4.692239e+00 Energy of MO: 1541 unocc 1.735088e-01 4.721453e+00 Energy of MO: 1542 unocc 1.736544e-01 4.725415e+00 Energy of MO: 1543 unocc 1.737511e-01 4.728047e+00 Energy of MO: 1544 unocc 1.739084e-01 4.732325e+00 Energy of MO: 1545 unocc 1.741335e-01 4.738452e+00 Energy of MO: 1546 unocc 1.744092e-01 4.745955e+00 Energy of MO: 1547 unocc 1.744893e-01 4.748135e+00 Energy of MO: 1548 unocc 1.746073e-01 4.751344e+00 Energy of MO: 1549 unocc 1.750619e-01 4.763714e+00 Energy of MO: 1550 unocc 1.754821e-01 4.775148e+00 Energy of MO: 1551 unocc 1.756057e-01 4.778514e+00 Energy of MO: 1552 unocc 1.758454e-01 4.785035e+00 Energy of MO: 1553 unocc 1.758562e-01 4.785328e+00 Energy of MO: 1554 unocc 1.764381e-01 4.801164e+00 Energy of MO: 1555 unocc 1.765758e-01 4.804910e+00 Energy of MO: 1556 unocc 1.766901e-01 4.808021e+00 Energy of MO: 1557 unocc 1.768156e-01 4.811436e+00 Energy of MO: 1558 unocc 1.770343e-01 4.817386e+00 Energy of MO: 1559 unocc 1.777326e-01 4.836389e+00 Energy of MO: 1560 unocc 1.784016e-01 4.854593e+00 Energy of MO: 1561 unocc 1.788719e-01 4.867392e+00 Energy of MO: 1562 unocc 1.790286e-01 4.871654e+00 Energy of MO: 1563 unocc 1.790662e-01 4.872679e+00 Energy of MO: 1564 unocc 1.793596e-01 4.880662e+00 Energy of MO: 1565 unocc 1.795107e-01 4.884775e+00 Energy of MO: 1566 unocc 1.803917e-01 4.908748e+00 Energy of MO: 1567 unocc 1.807802e-01 4.919318e+00 Energy of MO: 1568 unocc 1.810464e-01 4.926561e+00 Energy of MO: 1569 unocc 1.819836e-01 4.952065e+00 Energy of MO: 1570 unocc 1.821049e-01 4.955365e+00 Energy of MO: 1571 unocc 1.824093e-01 4.963649e+00 Energy of MO: 1572 unocc 1.830784e-01 4.981857e+00 Energy of MO: 1573 unocc 1.833640e-01 4.989629e+00 Energy of MO: 1574 unocc 1.835795e-01 4.995492e+00 Energy of MO: 1575 unocc 1.836024e-01 4.996116e+00 Energy of MO: 1576 unocc 1.837395e-01 4.999847e+00 Energy of MO: 1577 unocc 1.841642e-01 5.011404e+00 Energy of MO: 1578 unocc 1.845636e-01 5.022270e+00 Energy of MO: 1579 unocc 1.857535e-01 5.054652e+00 Energy of MO: 1580 unocc 1.860112e-01 5.061663e+00 Energy of MO: 1581 unocc 1.860923e-01 5.063870e+00 Energy of MO: 1582 unocc 1.865196e-01 5.075498e+00 Energy of MO: 1583 unocc 1.866801e-01 5.079863e+00 Energy of MO: 1584 unocc 1.868925e-01 5.085644e+00 Energy of MO: 1585 unocc 1.869433e-01 5.087027e+00 Energy of MO: 1586 unocc 1.875597e-01 5.103801e+00 Energy of MO: 1587 unocc 1.878627e-01 5.112044e+00 Energy of MO: 1588 unocc 1.879890e-01 5.115483e+00 Energy of MO: 1589 unocc 1.882032e-01 5.121311e+00 Energy of MO: 1590 unocc 1.888301e-01 5.138369e+00 Energy of MO: 1591 unocc 1.893442e-01 5.152359e+00 Energy of MO: 1592 unocc 1.897155e-01 5.162463e+00 Energy of MO: 1593 unocc 1.898619e-01 5.166447e+00 Energy of MO: 1594 unocc 1.898695e-01 5.166653e+00 Energy of MO: 1595 unocc 1.898983e-01 5.167438e+00 Energy of MO: 1596 unocc 1.902381e-01 5.176684e+00 Energy of MO: 1597 unocc 1.907067e-01 5.189434e+00 Energy of MO: 1598 unocc 1.910027e-01 5.197491e+00 Energy of MO: 1599 unocc 1.913599e-01 5.207210e+00 Energy of MO: 1600 unocc 1.915200e-01 5.211565e+00 Energy of MO: 1601 unocc 1.915671e-01 5.212849e+00 Energy of MO: 1602 unocc 1.916034e-01 5.213835e+00 Energy of MO: 1603 unocc 1.927025e-01 5.243743e+00 Energy of MO: 1604 unocc 1.929194e-01 5.249646e+00 Energy of MO: 1605 unocc 1.929662e-01 5.250920e+00 Energy of MO: 1606 unocc 1.930468e-01 5.253113e+00 Energy of MO: 1607 unocc 1.933264e-01 5.260722e+00 Energy of MO: 1608 unocc 1.933940e-01 5.262561e+00 Energy of MO: 1609 unocc 1.933981e-01 5.262672e+00 Energy of MO: 1610 unocc 1.939482e-01 5.277640e+00 Energy of MO: 1611 unocc 1.940836e-01 5.281326e+00 Energy of MO: 1612 unocc 1.946180e-01 5.295868e+00 Energy of MO: 1613 unocc 1.946919e-01 5.297880e+00 Energy of MO: 1614 unocc 1.950523e-01 5.307684e+00 Energy of MO: 1615 unocc 1.951310e-01 5.309827e+00 Energy of MO: 1616 unocc 1.951641e-01 5.310728e+00 Energy of MO: 1617 unocc 1.954466e-01 5.318416e+00 Energy of MO: 1618 unocc 1.956334e-01 5.323499e+00 Energy of MO: 1619 unocc 1.959844e-01 5.333049e+00 Energy of MO: 1620 unocc 1.959973e-01 5.333400e+00 Energy of MO: 1621 unocc 1.963847e-01 5.343942e+00 Energy of MO: 1622 unocc 1.971807e-01 5.365603e+00 Energy of MO: 1623 unocc 1.972793e-01 5.368286e+00 Energy of MO: 1624 unocc 1.977203e-01 5.380285e+00 Energy of MO: 1625 unocc 1.977872e-01 5.382108e+00 Energy of MO: 1626 unocc 1.985771e-01 5.403601e+00 Energy of MO: 1627 unocc 1.985981e-01 5.404172e+00 Energy of MO: 1628 unocc 1.986696e-01 5.406118e+00 Energy of MO: 1629 unocc 1.988076e-01 5.409874e+00 Energy of MO: 1630 unocc 1.993102e-01 5.423549e+00 Energy of MO: 1631 unocc 1.994793e-01 5.428153e+00 Energy of MO: 1632 unocc 1.996401e-01 5.432526e+00 Energy of MO: 1633 unocc 1.997721e-01 5.436118e+00 Energy of MO: 1634 unocc 2.001622e-01 5.446734e+00 Energy of MO: 1635 unocc 2.001758e-01 5.447105e+00 Energy of MO: 1636 unocc 2.003263e-01 5.451199e+00 Energy of MO: 1637 unocc 2.004689e-01 5.455079e+00 Energy of MO: 1638 unocc 2.006588e-01 5.460247e+00 Energy of MO: 1639 unocc 2.009913e-01 5.469296e+00 Energy of MO: 1640 unocc 2.017263e-01 5.489297e+00 Energy of MO: 1641 unocc 2.017512e-01 5.489973e+00 Energy of MO: 1642 unocc 2.018790e-01 5.493452e+00 Energy of MO: 1643 unocc 2.019694e-01 5.495910e+00 Energy of MO: 1644 unocc 2.022688e-01 5.504058e+00 Energy of MO: 1645 unocc 2.022900e-01 5.504636e+00 Energy of MO: 1646 unocc 2.024062e-01 5.507798e+00 Energy of MO: 1647 unocc 2.024590e-01 5.509233e+00 Energy of MO: 1648 unocc 2.025339e-01 5.511272e+00 Energy of MO: 1649 unocc 2.026025e-01 5.513140e+00 Energy of MO: 1650 unocc 2.027661e-01 5.517591e+00 Energy of MO: 1651 unocc 2.032726e-01 5.531372e+00 Energy of MO: 1652 unocc 2.035465e-01 5.538826e+00 Energy of MO: 1653 unocc 2.036860e-01 5.542622e+00 Energy of MO: 1654 unocc 2.046241e-01 5.568149e+00 Energy of MO: 1655 unocc 2.046972e-01 5.570139e+00 Energy of MO: 1656 unocc 2.047559e-01 5.571738e+00 Energy of MO: 1657 unocc 2.047709e-01 5.572144e+00 Energy of MO: 1658 unocc 2.050047e-01 5.578507e+00 Energy of MO: 1659 unocc 2.051588e-01 5.582699e+00 Energy of MO: 1660 unocc 2.056949e-01 5.597287e+00 Energy of MO: 1661 unocc 2.057883e-01 5.599829e+00 Energy of MO: 1662 unocc 2.073812e-01 5.643176e+00 Energy of MO: 1663 unocc 2.074216e-01 5.644275e+00 Energy of MO: 1664 unocc 2.075651e-01 5.648178e+00 Energy of MO: 1665 unocc 2.076617e-01 5.650808e+00 Energy of MO: 1666 unocc 2.087361e-01 5.680043e+00 Energy of MO: 1667 unocc 2.087743e-01 5.681085e+00 Energy of MO: 1668 unocc 2.089269e-01 5.685235e+00 Energy of MO: 1669 unocc 2.089716e-01 5.686452e+00 Energy of MO: 1670 unocc 2.091358e-01 5.690922e+00 Energy of MO: 1671 unocc 2.092190e-01 5.693185e+00 Energy of MO: 1672 unocc 2.109829e-01 5.741182e+00 Energy of MO: 1673 unocc 2.110307e-01 5.742482e+00 Energy of MO: 1674 unocc 2.110675e-01 5.743484e+00 Energy of MO: 1675 unocc 2.111456e-01 5.745609e+00 Energy of MO: 1676 unocc 2.113236e-01 5.750454e+00 Energy of MO: 1677 unocc 2.114434e-01 5.753713e+00 Energy of MO: 1678 unocc 2.116932e-01 5.760512e+00 Energy of MO: 1679 unocc 2.118395e-01 5.764491e+00 Energy of MO: 1680 unocc 2.124786e-01 5.781884e+00 Energy of MO: 1681 unocc 2.125313e-01 5.783318e+00 Energy of MO: 1682 unocc 2.134187e-01 5.807465e+00 Energy of MO: 1683 unocc 2.134366e-01 5.807953e+00 Energy of MO: 1684 unocc 2.142762e-01 5.830800e+00 Energy of MO: 1685 unocc 2.143515e-01 5.832849e+00 Energy of MO: 1686 unocc 2.154630e-01 5.863093e+00 Energy of MO: 1687 unocc 2.154911e-01 5.863858e+00 Energy of MO: 1688 unocc 2.156758e-01 5.868885e+00 Energy of MO: 1689 unocc 2.157033e-01 5.869632e+00 Energy of MO: 1690 unocc 2.158154e-01 5.872683e+00 Energy of MO: 1691 unocc 2.158419e-01 5.873404e+00 Energy of MO: 1692 unocc 2.168179e-01 5.899962e+00 Energy of MO: 1693 unocc 2.169036e-01 5.902294e+00 Energy of MO: 1694 unocc 2.181680e-01 5.936702e+00 Energy of MO: 1695 unocc 2.182616e-01 5.939248e+00 Energy of MO: 1696 unocc 2.185776e-01 5.947848e+00 Energy of MO: 1697 unocc 2.187263e-01 5.951893e+00 Energy of MO: 1698 unocc 2.199663e-01 5.985635e+00 Energy of MO: 1699 unocc 2.200457e-01 5.987796e+00 Energy of MO: 1700 unocc 2.205880e-01 6.002554e+00 Energy of MO: 1701 unocc 2.206683e-01 6.004739e+00 Energy of MO: 1702 unocc 2.207815e-01 6.007818e+00 Energy of MO: 1703 unocc 2.208689e-01 6.010196e+00 Energy of MO: 1704 unocc 2.223171e-01 6.049605e+00 Energy of MO: 1705 unocc 2.223844e-01 6.051435e+00 Energy of MO: 1706 unocc 2.224137e-01 6.052232e+00 Energy of MO: 1707 unocc 2.224673e-01 6.053693e+00 | [a.u.] | [eV] | Electronic energy(SCF): -1.862969e+03 -5.069438e+04 Note that this electronic energy includs core-repulsions and vdW correction. | [a.u.] | [eV] | Core repulsion energy: 7.421382e+04 2.019477e+06 | [a.u.] | [eV] | Empirical van der Waals correction: -1.088436e+00 -2.961809e+01 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Total Dipole moment(SCF): 2.262176e+02 1.012547e+00 -2.965586e-02 2.262198e+02 5.749878e+02 2.573638e+00 -7.537769e-02 5.749936e+02 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Electronic Dipole moment(SCF): 4.286861e+02 2.353237e+00 -3.068663e-02 4.286925e+02 1.089612e+03 5.981334e+00 -7.799764e-02 1.089628e+03 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Core Dipole moment: -2.024685e+02 -1.340691e+00 1.030766e-03 2.024730e+02 -5.146237e+02 -3.407697e+00 2.619946e-03 5.146350e+02 | i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| Mulliken charge: 0 C 4.000000e+00 -9.197233e-02 Mulliken charge: 1 C 4.000000e+00 -9.079305e-02 Mulliken charge: 2 C 4.000000e+00 -8.449679e-02 Mulliken charge: 3 C 4.000000e+00 -1.490522e-02 Mulliken charge: 4 C 4.000000e+00 -2.696238e-03 Mulliken charge: 5 C 4.000000e+00 -1.369053e-02 Mulliken charge: 6 C 4.000000e+00 -9.071633e-02 Mulliken charge: 7 C 4.000000e+00 -8.451872e-02 Mulliken charge: 8 C 4.000000e+00 -1.342409e-02 Mulliken charge: 9 C 4.000000e+00 -5.262345e-03 Mulliken charge: 10 C 4.000000e+00 -1.354000e-02 Mulliken charge: 11 C 4.000000e+00 -5.783737e-03 Mulliken charge: 12 C 4.000000e+00 -6.151607e-03 Mulliken charge: 13 C 4.000000e+00 2.966645e-04 Mulliken charge: 14 C 4.000000e+00 -2.942393e-03 Mulliken charge: 15 C 4.000000e+00 -9.102529e-02 Mulliken charge: 16 C 4.000000e+00 -8.441802e-02 Mulliken charge: 17 C 4.000000e+00 -1.297974e-02 Mulliken charge: 18 C 4.000000e+00 -5.883576e-03 Mulliken charge: 19 C 4.000000e+00 -1.296541e-02 Mulliken charge: 20 C 4.000000e+00 -7.770214e-03 Mulliken charge: 21 C 4.000000e+00 -5.369560e-03 Mulliken charge: 22 C 4.000000e+00 5.129920e-04 Mulliken charge: 23 C 4.000000e+00 -2.305053e-03 Mulliken charge: 24 C 4.000000e+00 5.511786e-03 Mulliken charge: 25 C 4.000000e+00 -4.002514e-03 Mulliken charge: 26 C 4.000000e+00 2.918118e-03 Mulliken charge: 27 C 4.000000e+00 -4.971193e-03 Mulliken charge: 28 C 4.000000e+00 -9.351571e-02 Mulliken charge: 29 C 4.000000e+00 -8.323387e-02 Mulliken charge: 30 C 4.000000e+00 -1.421572e-02 Mulliken charge: 31 C 4.000000e+00 -5.463157e-03 Mulliken charge: 32 C 4.000000e+00 -1.446826e-02 Mulliken charge: 33 C 4.000000e+00 -8.186265e-03 Mulliken charge: 34 C 4.000000e+00 -4.781206e-03 Mulliken charge: 35 C 4.000000e+00 2.365183e-04 Mulliken charge: 36 C 4.000000e+00 -1.968804e-03 Mulliken charge: 37 C 4.000000e+00 4.761858e-03 Mulliken charge: 38 C 4.000000e+00 -3.960565e-03 Mulliken charge: 39 C 4.000000e+00 1.705345e-03 Mulliken charge: 40 C 4.000000e+00 -4.536261e-03 Mulliken charge: 41 C 4.000000e+00 9.518366e-04 Mulliken charge: 42 C 4.000000e+00 -3.200819e-03 Mulliken charge: 43 C 4.000000e+00 2.932858e-03 Mulliken charge: 44 C 4.000000e+00 -2.766004e-03 Mulliken charge: 45 C 4.000000e+00 -3.499487e-02 Mulliken charge: 46 C 4.000000e+00 -6.605988e-02 Mulliken charge: 47 C 4.000000e+00 -1.250884e-02 Mulliken charge: 48 C 4.000000e+00 -5.656997e-03 Mulliken charge: 49 C 4.000000e+00 -1.461529e-02 Mulliken charge: 50 C 4.000000e+00 -8.096144e-03 Mulliken charge: 51 C 4.000000e+00 -6.012480e-03 Mulliken charge: 52 C 4.000000e+00 2.160564e-04 Mulliken charge: 53 C 4.000000e+00 -5.304360e-03 Mulliken charge: 54 C 4.000000e+00 6.677948e-03 Mulliken charge: 55 C 4.000000e+00 -2.653576e-03 Mulliken charge: 56 C 4.000000e+00 -7.702584e-04 Mulliken charge: 57 C 4.000000e+00 -4.885709e-03 Mulliken charge: 58 C 4.000000e+00 6.885105e-04 Mulliken charge: 59 C 4.000000e+00 -3.006433e-03 Mulliken charge: 60 C 4.000000e+00 2.737703e-03 Mulliken charge: 61 C 4.000000e+00 -2.983447e-03 Mulliken charge: 62 C 4.000000e+00 2.071572e-03 Mulliken charge: 63 C 4.000000e+00 -3.322322e-03 Mulliken charge: 64 C 4.000000e+00 9.763863e-04 Mulliken charge: 65 C 4.000000e+00 -2.609544e-03 Mulliken charge: 66 C 4.000000e+00 -5.176821e-03 Mulliken charge: 67 C 4.000000e+00 -7.302539e-03 Mulliken charge: 68 C 4.000000e+00 -5.999735e-03 Mulliken charge: 69 C 4.000000e+00 -4.421567e-03 Mulliken charge: 70 C 4.000000e+00 3.712439e-03 Mulliken charge: 71 C 4.000000e+00 -3.263453e-03 Mulliken charge: 72 C 4.000000e+00 4.636956e-03 Mulliken charge: 73 C 4.000000e+00 -6.332200e-03 Mulliken charge: 74 C 4.000000e+00 -1.212067e-03 Mulliken charge: 75 C 4.000000e+00 -3.093821e-03 Mulliken charge: 76 C 4.000000e+00 7.185757e-03 Mulliken charge: 77 C 4.000000e+00 -2.615838e-03 Mulliken charge: 78 C 4.000000e+00 6.159007e-04 Mulliken charge: 79 C 4.000000e+00 -3.390240e-03 Mulliken charge: 80 C 4.000000e+00 9.789096e-04 Mulliken charge: 81 C 4.000000e+00 -3.588723e-03 Mulliken charge: 82 C 4.000000e+00 4.611605e-04 Mulliken charge: 83 C 4.000000e+00 -2.588013e-03 Mulliken charge: 84 C 4.000000e+00 1.459268e-03 Mulliken charge: 85 C 4.000000e+00 -1.907793e-03 Mulliken charge: 86 C 4.000000e+00 1.445413e-03 Mulliken charge: 87 C 4.000000e+00 -1.948585e-03 Mulliken charge: 88 C 4.000000e+00 5.147961e-03 Mulliken charge: 89 C 4.000000e+00 -3.892268e-03 Mulliken charge: 90 C 4.000000e+00 4.542016e-03 Mulliken charge: 91 C 4.000000e+00 -5.249388e-03 Mulliken charge: 92 C 4.000000e+00 9.256973e-04 Mulliken charge: 93 C 4.000000e+00 -3.776471e-03 Mulliken charge: 94 C 4.000000e+00 1.400360e-03 Mulliken charge: 95 C 4.000000e+00 -4.743658e-03 Mulliken charge: 96 C 4.000000e+00 3.898033e-03 Mulliken charge: 97 C 4.000000e+00 -1.033299e-03 Mulliken charge: 98 C 4.000000e+00 4.147011e-03 Mulliken charge: 99 C 4.000000e+00 -2.501502e-03 Mulliken charge: 100 C 4.000000e+00 2.872732e-03 Mulliken charge: 101 C 4.000000e+00 3.071293e-03 Mulliken charge: 102 C 4.000000e+00 -1.563967e-03 Mulliken charge: 103 C 4.000000e+00 -3.535788e-03 Mulliken charge: 104 C 4.000000e+00 5.970097e-04 Mulliken charge: 105 C 4.000000e+00 -2.453413e-03 Mulliken charge: 106 C 4.000000e+00 2.240783e-04 Mulliken charge: 107 C 4.000000e+00 -1.816877e-03 Mulliken charge: 108 C 4.000000e+00 4.631401e-04 Mulliken charge: 109 C 4.000000e+00 -1.154211e-03 Mulliken charge: 110 C 4.000000e+00 1.101093e-03 Mulliken charge: 111 C 4.000000e+00 -3.598687e-03 Mulliken charge: 112 C 4.000000e+00 2.705179e-03 Mulliken charge: 113 C 4.000000e+00 -2.691916e-03 Mulliken charge: 114 C 4.000000e+00 2.542138e-03 Mulliken charge: 115 C 4.000000e+00 -3.103758e-03 Mulliken charge: 116 C 4.000000e+00 2.366515e-04 Mulliken charge: 117 C 4.000000e+00 -4.706466e-03 Mulliken charge: 118 C 4.000000e+00 1.870658e-04 Mulliken charge: 119 C 4.000000e+00 -1.253041e-03 Mulliken charge: 120 C 4.000000e+00 8.690915e-03 Mulliken charge: 121 C 4.000000e+00 -2.998263e-03 Mulliken charge: 122 C 4.000000e+00 2.872916e-03 Mulliken charge: 123 C 4.000000e+00 -5.114312e-04 Mulliken charge: 124 C 4.000000e+00 -1.185200e-03 Mulliken charge: 125 C 4.000000e+00 9.010511e-04 Mulliken charge: 126 C 4.000000e+00 2.150104e-04 Mulliken charge: 127 C 4.000000e+00 -2.261928e-03 Mulliken charge: 128 C 4.000000e+00 -6.328716e-04 Mulliken charge: 129 C 4.000000e+00 -1.305410e-03 Mulliken charge: 130 C 4.000000e+00 -1.850959e-04 Mulliken charge: 131 C 4.000000e+00 -7.645310e-04 Mulliken charge: 132 C 4.000000e+00 2.504559e-03 Mulliken charge: 133 C 4.000000e+00 -3.322533e-03 Mulliken charge: 134 C 4.000000e+00 1.004252e-03 Mulliken charge: 135 C 4.000000e+00 -2.775188e-03 Mulliken charge: 136 C 4.000000e+00 1.123258e-03 Mulliken charge: 137 C 4.000000e+00 -2.032351e-03 Mulliken charge: 138 C 4.000000e+00 1.218920e-03 Mulliken charge: 139 C 4.000000e+00 -2.475537e-03 Mulliken charge: 140 C 4.000000e+00 3.499661e-04 Mulliken charge: 141 C 4.000000e+00 -3.152643e-03 Mulliken charge: 142 C 4.000000e+00 7.950368e-05 Mulliken charge: 143 C 4.000000e+00 -3.271215e-03 Mulliken charge: 144 C 4.000000e+00 3.336146e-03 Mulliken charge: 145 C 4.000000e+00 3.688754e-03 Mulliken charge: 146 C 4.000000e+00 8.276537e-04 Mulliken charge: 147 C 4.000000e+00 4.158335e-03 Mulliken charge: 148 C 4.000000e+00 -1.277326e-03 Mulliken charge: 149 C 4.000000e+00 -9.054547e-04 Mulliken charge: 150 C 4.000000e+00 -1.923567e-03 Mulliken charge: 151 C 4.000000e+00 -1.176825e-03 Mulliken charge: 152 C 4.000000e+00 -1.229566e-03 Mulliken charge: 153 C 4.000000e+00 -9.263757e-04 Mulliken charge: 154 C 4.000000e+00 1.479086e-03 Mulliken charge: 155 C 4.000000e+00 -1.861084e-03 Mulliken charge: 156 C 4.000000e+00 1.518334e-03 Mulliken charge: 157 C 4.000000e+00 -1.898435e-03 Mulliken charge: 158 C 4.000000e+00 6.980937e-04 Mulliken charge: 159 C 4.000000e+00 -2.007707e-03 Mulliken charge: 160 C 4.000000e+00 4.874563e-04 Mulliken charge: 161 C 4.000000e+00 -1.619261e-03 Mulliken charge: 162 C 4.000000e+00 4.493571e-04 Mulliken charge: 163 C 4.000000e+00 -1.407978e-03 Mulliken charge: 164 C 4.000000e+00 -1.618762e-03 Mulliken charge: 165 C 4.000000e+00 -1.663477e-03 Mulliken charge: 166 C 4.000000e+00 1.712789e-03 Mulliken charge: 167 C 4.000000e+00 -2.129547e-03 Mulliken charge: 168 C 4.000000e+00 -5.018477e-04 Mulliken charge: 169 C 4.000000e+00 2.573310e-03 Mulliken charge: 170 C 4.000000e+00 -1.287032e-03 Mulliken charge: 171 C 4.000000e+00 2.893012e-03 Mulliken charge: 172 C 4.000000e+00 2.909969e-03 Mulliken charge: 173 C 4.000000e+00 -8.579429e-04 Mulliken charge: 174 C 4.000000e+00 -2.745525e-03 Mulliken charge: 175 C 4.000000e+00 -3.727630e-04 Mulliken charge: 176 C 4.000000e+00 6.439843e-04 Mulliken charge: 177 C 4.000000e+00 -1.746516e-03 Mulliken charge: 178 C 4.000000e+00 5.072338e-04 Mulliken charge: 179 C 4.000000e+00 -1.244550e-03 Mulliken charge: 180 C 4.000000e+00 4.857935e-04 Mulliken charge: 181 C 4.000000e+00 -9.494537e-04 Mulliken charge: 182 C 4.000000e+00 9.571984e-05 Mulliken charge: 183 C 4.000000e+00 -9.597466e-04 Mulliken charge: 184 C 4.000000e+00 -3.462700e-04 Mulliken charge: 185 C 4.000000e+00 -7.769731e-04 Mulliken charge: 186 C 4.000000e+00 -7.890799e-04 Mulliken charge: 187 C 4.000000e+00 -5.731040e-04 Mulliken charge: 188 C 4.000000e+00 -2.130083e-03 Mulliken charge: 189 C 4.000000e+00 -2.297669e-03 Mulliken charge: 190 C 4.000000e+00 -2.049568e-04 Mulliken charge: 191 C 4.000000e+00 4.899981e-03 Mulliken charge: 192 C 4.000000e+00 -3.428244e-04 Mulliken charge: 193 C 4.000000e+00 9.393358e-04 Mulliken charge: 194 C 4.000000e+00 1.093671e-03 Mulliken charge: 195 C 4.000000e+00 -3.654952e-04 Mulliken charge: 196 C 4.000000e+00 -2.626839e-03 Mulliken charge: 197 C 4.000000e+00 4.501493e-03 Mulliken charge: 198 C 4.000000e+00 3.688879e-04 Mulliken charge: 199 C 4.000000e+00 3.896931e-03 Mulliken charge: 200 C 4.000000e+00 -1.840943e-03 Mulliken charge: 201 C 4.000000e+00 -1.348940e-02 Mulliken charge: 202 C 4.000000e+00 4.162546e-04 Mulliken charge: 203 C 4.000000e+00 -8.948686e-04 Mulliken charge: 204 C 4.000000e+00 3.261478e-05 Mulliken charge: 205 C 4.000000e+00 -7.823927e-04 Mulliken charge: 206 C 4.000000e+00 -2.229830e-04 Mulliken charge: 207 C 4.000000e+00 -5.569479e-04 Mulliken charge: 208 C 4.000000e+00 -4.515154e-04 Mulliken charge: 209 C 4.000000e+00 -2.102729e-04 Mulliken charge: 210 C 4.000000e+00 -7.605769e-04 Mulliken charge: 211 C 4.000000e+00 4.928077e-05 Mulliken charge: 212 C 4.000000e+00 -1.166177e-03 Mulliken charge: 213 C 4.000000e+00 3.929247e-04 Mulliken charge: 214 C 4.000000e+00 -2.184659e-03 Mulliken charge: 215 C 4.000000e+00 -3.074165e-04 Mulliken charge: 216 C 4.000000e+00 -2.336982e-03 Mulliken charge: 217 C 4.000000e+00 -1.429988e-03 Mulliken charge: 218 C 4.000000e+00 -2.278336e-03 Mulliken charge: 219 C 4.000000e+00 2.601063e-03 Mulliken charge: 220 C 4.000000e+00 3.086359e-03 Mulliken charge: 221 C 4.000000e+00 9.622126e-04 Mulliken charge: 222 C 4.000000e+00 -1.468486e-03 Mulliken charge: 223 C 4.000000e+00 2.165786e-03 Mulliken charge: 224 C 4.000000e+00 -4.688654e-03 Mulliken charge: 225 C 4.000000e+00 -1.502681e-03 Mulliken charge: 226 C 4.000000e+00 -3.240782e-03 Mulliken charge: 227 C 4.000000e+00 3.924377e-03 Mulliken charge: 228 C 4.000000e+00 -6.675166e-03 Mulliken charge: 229 C 4.000000e+00 -5.800327e-03 Mulliken charge: 230 C 4.000000e+00 -3.482197e-02 Mulliken charge: 231 C 4.000000e+00 -3.304563e-04 Mulliken charge: 232 C 4.000000e+00 -4.588012e-04 Mulliken charge: 233 C 4.000000e+00 -6.080359e-04 Mulliken charge: 234 C 4.000000e+00 -1.949990e-04 Mulliken charge: 235 C 4.000000e+00 -7.663543e-04 Mulliken charge: 236 C 4.000000e+00 1.044453e-04 Mulliken charge: 237 C 4.000000e+00 -8.853745e-04 Mulliken charge: 238 C 4.000000e+00 4.067759e-04 Mulliken charge: 239 C 4.000000e+00 -1.330328e-03 Mulliken charge: 240 C 4.000000e+00 3.909935e-04 Mulliken charge: 241 C 4.000000e+00 -1.872017e-03 Mulliken charge: 242 C 4.000000e+00 7.373988e-04 Mulliken charge: 243 C 4.000000e+00 -2.042166e-03 Mulliken charge: 244 C 4.000000e+00 1.425738e-03 Mulliken charge: 245 C 4.000000e+00 -2.695924e-03 Mulliken charge: 246 C 4.000000e+00 -5.112057e-04 Mulliken charge: 247 C 4.000000e+00 -3.045822e-03 Mulliken charge: 248 C 4.000000e+00 1.591022e-03 Mulliken charge: 249 C 4.000000e+00 -3.513909e-03 Mulliken charge: 250 C 4.000000e+00 1.151904e-03 Mulliken charge: 251 C 4.000000e+00 -5.002544e-03 Mulliken charge: 252 C 4.000000e+00 3.391411e-03 Mulliken charge: 253 C 4.000000e+00 -4.251121e-03 Mulliken charge: 254 C 4.000000e+00 -6.562988e-03 Mulliken charge: 255 C 4.000000e+00 -1.192296e-02 Mulliken charge: 256 C 4.000000e+00 -6.651791e-02 Mulliken charge: 257 C 4.000000e+00 -8.489010e-04 Mulliken charge: 258 C 4.000000e+00 9.739041e-05 Mulliken charge: 259 C 4.000000e+00 -9.894228e-04 Mulliken charge: 260 C 4.000000e+00 3.602046e-04 Mulliken charge: 261 C 4.000000e+00 -1.432955e-03 Mulliken charge: 262 C 4.000000e+00 3.175244e-04 Mulliken charge: 263 C 4.000000e+00 -1.736393e-03 Mulliken charge: 264 C 4.000000e+00 8.361517e-04 Mulliken charge: 265 C 4.000000e+00 -1.682932e-03 Mulliken charge: 266 C 4.000000e+00 1.520489e-03 Mulliken charge: 267 C 4.000000e+00 -1.968178e-03 Mulliken charge: 268 C 4.000000e+00 9.630072e-04 Mulliken charge: 269 C 4.000000e+00 -2.955373e-03 Mulliken charge: 270 C 4.000000e+00 9.931863e-04 Mulliken charge: 271 C 4.000000e+00 -3.544226e-03 Mulliken charge: 272 C 4.000000e+00 2.372328e-03 Mulliken charge: 273 C 4.000000e+00 -3.847884e-03 Mulliken charge: 274 C 4.000000e+00 4.957183e-04 Mulliken charge: 275 C 4.000000e+00 -2.793038e-03 Mulliken charge: 276 C 4.000000e+00 3.428972e-03 Mulliken charge: 277 C 4.000000e+00 -1.435356e-02 Mulliken charge: 278 C 4.000000e+00 -6.076146e-03 Mulliken charge: 279 C 4.000000e+00 -9.356036e-02 Mulliken charge: 280 C 4.000000e+00 -1.868551e-03 Mulliken charge: 281 C 4.000000e+00 5.337811e-05 Mulliken charge: 282 C 4.000000e+00 -1.969264e-03 Mulliken charge: 283 C 4.000000e+00 6.946021e-04 Mulliken charge: 284 C 4.000000e+00 -1.532474e-03 Mulliken charge: 285 C 4.000000e+00 1.266332e-03 Mulliken charge: 286 C 4.000000e+00 -1.934842e-03 Mulliken charge: 287 C 4.000000e+00 6.985032e-04 Mulliken charge: 288 C 4.000000e+00 -2.831383e-03 Mulliken charge: 289 C 4.000000e+00 1.146939e-03 Mulliken charge: 290 C 4.000000e+00 -3.025404e-03 Mulliken charge: 291 C 4.000000e+00 2.860923e-03 Mulliken charge: 292 C 4.000000e+00 -2.609946e-03 Mulliken charge: 293 C 4.000000e+00 1.964363e-03 Mulliken charge: 294 C 4.000000e+00 -4.758282e-03 Mulliken charge: 295 C 4.000000e+00 4.873216e-03 Mulliken charge: 296 C 4.000000e+00 -5.055935e-03 Mulliken charge: 297 C 4.000000e+00 -8.151639e-03 Mulliken charge: 298 C 4.000000e+00 -1.369902e-02 Mulliken charge: 299 C 4.000000e+00 -8.313194e-02 Mulliken charge: 300 C 4.000000e+00 2.466486e-03 Mulliken charge: 301 C 4.000000e+00 -2.634578e-03 Mulliken charge: 302 C 4.000000e+00 -4.608384e-05 Mulliken charge: 303 C 4.000000e+00 -2.380705e-03 Mulliken charge: 304 C 4.000000e+00 2.117275e-04 Mulliken charge: 305 C 4.000000e+00 -2.759989e-03 Mulliken charge: 306 C 4.000000e+00 1.258088e-03 Mulliken charge: 307 C 4.000000e+00 -2.664417e-03 Mulliken charge: 308 C 4.000000e+00 2.687525e-03 Mulliken charge: 309 C 4.000000e+00 -2.389909e-03 Mulliken charge: 310 C 4.000000e+00 1.229488e-03 Mulliken charge: 311 C 4.000000e+00 -3.839274e-03 Mulliken charge: 312 C 4.000000e+00 8.033646e-04 Mulliken charge: 313 C 4.000000e+00 -2.163822e-03 Mulliken charge: 314 C 4.000000e+00 1.653105e-03 Mulliken charge: 315 C 4.000000e+00 -1.366922e-02 Mulliken charge: 316 C 4.000000e+00 -5.220625e-03 Mulliken charge: 317 C 4.000000e+00 -9.063508e-02 Mulliken charge: 318 C 4.000000e+00 2.399222e-03 Mulliken charge: 319 C 4.000000e+00 -4.539080e-03 Mulliken charge: 320 C 4.000000e+00 2.970560e-04 Mulliken charge: 321 C 4.000000e+00 -2.925356e-03 Mulliken charge: 322 C 4.000000e+00 2.123619e-03 Mulliken charge: 323 C 4.000000e+00 -2.365153e-03 Mulliken charge: 324 C 4.000000e+00 7.145775e-04 Mulliken charge: 325 C 4.000000e+00 -3.835206e-03 Mulliken charge: 326 C 4.000000e+00 1.004093e-03 Mulliken charge: 327 C 4.000000e+00 -4.156239e-03 Mulliken charge: 328 C 4.000000e+00 4.814846e-03 Mulliken charge: 329 C 4.000000e+00 -4.756627e-03 Mulliken charge: 330 C 4.000000e+00 -8.046160e-03 Mulliken charge: 331 C 4.000000e+00 -1.304312e-02 Mulliken charge: 332 C 4.000000e+00 -8.470098e-02 Mulliken charge: 333 C 4.000000e+00 4.748799e-03 Mulliken charge: 334 C 4.000000e+00 -3.667887e-03 Mulliken charge: 335 C 4.000000e+00 -5.050457e-04 Mulliken charge: 336 C 4.000000e+00 -4.542839e-03 Mulliken charge: 337 C 4.000000e+00 1.593238e-03 Mulliken charge: 338 C 4.000000e+00 -3.913608e-03 Mulliken charge: 339 C 4.000000e+00 4.898709e-03 Mulliken charge: 340 C 4.000000e+00 -1.807707e-03 Mulliken charge: 341 C 4.000000e+00 5.768696e-04 Mulliken charge: 342 C 4.000000e+00 -1.322777e-02 Mulliken charge: 343 C 4.000000e+00 -5.605509e-03 Mulliken charge: 344 C 4.000000e+00 -9.046000e-02 Mulliken charge: 345 C 4.000000e+00 5.457959e-04 Mulliken charge: 346 C 4.000000e+00 -7.099080e-03 Mulliken charge: 347 C 4.000000e+00 4.090589e-03 Mulliken charge: 348 C 4.000000e+00 -2.430118e-03 Mulliken charge: 349 C 4.000000e+00 2.669973e-04 Mulliken charge: 350 C 4.000000e+00 -5.094182e-03 Mulliken charge: 351 C 4.000000e+00 -7.574221e-03 Mulliken charge: 352 C 4.000000e+00 -1.351062e-02 Mulliken charge: 353 C 4.000000e+00 -8.475492e-02 Mulliken charge: 354 C 4.000000e+00 -7.017658e-04 Mulliken charge: 355 C 4.000000e+00 -7.347980e-03 Mulliken charge: 356 C 4.000000e+00 -6.153602e-03 Mulliken charge: 357 C 4.000000e+00 -1.367336e-02 Mulliken charge: 358 C 4.000000e+00 -5.362276e-03 Mulliken charge: 359 C 4.000000e+00 -9.060251e-02 Mulliken charge: 360 C 4.000000e+00 -3.089141e-03 Mulliken charge: 361 C 4.000000e+00 -9.227866e-02 Mulliken charge: 362 C 4.000000e+00 -1.505096e-02 Mulliken charge: 363 C 4.000000e+00 -8.480796e-02 Mulliken charge: 364 C 4.000000e+00 -8.027340e-02 Mulliken charge: 365 C 4.000000e+00 -7.993635e-02 Mulliken charge: 366 H 1.000000e+00 1.154981e-01 Mulliken charge: 367 H 1.000000e+00 1.160592e-01 Mulliken charge: 368 H 1.000000e+00 1.155102e-01 Mulliken charge: 369 H 1.000000e+00 1.158576e-01 Mulliken charge: 370 H 1.000000e+00 1.153539e-01 Mulliken charge: 371 H 1.000000e+00 1.156486e-01 Mulliken charge: 372 H 1.000000e+00 1.152160e-01 Mulliken charge: 373 H 1.000000e+00 1.160439e-01 Mulliken charge: 374 H 1.000000e+00 1.152702e-01 Mulliken charge: 375 H 1.000000e+00 1.165636e-01 Mulliken charge: 376 H 1.000000e+00 1.166451e-01 Mulliken charge: 377 H 1.000000e+00 1.159764e-01 Mulliken charge: 378 H 1.000000e+00 1.152739e-01 Mulliken charge: 379 H 1.000000e+00 1.156309e-01 Mulliken charge: 380 H 1.000000e+00 1.151499e-01 Mulliken charge: 381 H 1.000000e+00 1.158928e-01 Mulliken charge: 382 H 1.000000e+00 1.152997e-01 Mulliken charge: 383 H 1.000000e+00 1.161009e-01 Mulliken charge: 384 H 1.000000e+00 1.154869e-01 Mulliken charge: 385 H 1.000000e+00 1.155419e-01 Mulliken charge: 386 H 1.000000e+00 1.135748e-01 Mulliken charge: 387 H 1.000000e+00 1.136251e-01 Mulliken charge: 388 C 4.000000e+00 -2.038459e-01 Mulliken charge: 389 C 4.000000e+00 -1.192017e-01 Mulliken charge: 390 C 4.000000e+00 -1.156580e-01 Mulliken charge: 391 C 4.000000e+00 -2.084960e-01 Mulliken charge: 392 S 6.000000e+00 3.732156e-01 Mulliken charge: 393 H 1.000000e+00 1.365098e-01 Mulliken charge: 394 H 1.000000e+00 1.368539e-01 Mulliken charge: 395 C 4.000000e+00 -3.245820e-01 Mulliken charge: 396 C 4.000000e+00 -1.178404e-01 Mulliken charge: 397 C 4.000000e+00 -1.221991e-01 Mulliken charge: 398 C 4.000000e+00 -2.153011e-01 Mulliken charge: 399 S 6.000000e+00 3.706088e-01 Mulliken charge: 400 H 1.000000e+00 1.510826e-01 Mulliken charge: 401 H 1.000000e+00 1.286634e-01 Mulliken charge: 402 H 1.000000e+00 1.353776e-01 Mulliken charge: 403 C 4.000000e+00 -2.063370e-01 Mulliken charge: 404 C 4.000000e+00 -1.172641e-01 Mulliken charge: 405 C 4.000000e+00 -1.169149e-01 Mulliken charge: 406 C 4.000000e+00 -2.063207e-01 Mulliken charge: 407 S 6.000000e+00 3.729325e-01 Mulliken charge: 408 H 1.000000e+00 1.364206e-01 Mulliken charge: 409 H 1.000000e+00 1.371127e-01 Mulliken charge: 410 C 4.000000e+00 -1.996000e-01 Mulliken charge: 411 C 4.000000e+00 -1.209192e-01 Mulliken charge: 412 C 4.000000e+00 -1.149087e-01 Mulliken charge: 413 C 4.000000e+00 -2.116005e-01 Mulliken charge: 414 S 6.000000e+00 3.712480e-01 Mulliken charge: 415 H 1.000000e+00 1.375237e-01 Mulliken charge: 416 H 1.000000e+00 1.357094e-01 Mulliken charge: 417 C 4.000000e+00 -2.046333e-01 Mulliken charge: 418 C 4.000000e+00 -1.179163e-01 Mulliken charge: 419 C 4.000000e+00 -1.164816e-01 Mulliken charge: 420 C 4.000000e+00 -2.076666e-01 Mulliken charge: 421 S 6.000000e+00 3.725896e-01 Mulliken charge: 422 H 1.000000e+00 1.373525e-01 Mulliken charge: 423 H 1.000000e+00 1.363001e-01 Mulliken charge: 424 C 4.000000e+00 -2.062768e-01 Mulliken charge: 425 C 4.000000e+00 -1.169325e-01 Mulliken charge: 426 C 4.000000e+00 -1.174331e-01 Mulliken charge: 427 C 4.000000e+00 -2.065174e-01 Mulliken charge: 428 S 6.000000e+00 3.735711e-01 Mulliken charge: 429 H 1.000000e+00 1.371159e-01 Mulliken charge: 430 H 1.000000e+00 1.365358e-01 Mulliken charge: 431 S 6.000000e+00 3.697154e-01 Mulliken charge: 432 C 4.000000e+00 -3.248071e-01 Mulliken charge: 433 C 4.000000e+00 -1.178172e-01 Mulliken charge: 434 C 4.000000e+00 -2.149995e-01 Mulliken charge: 435 C 4.000000e+00 -1.205715e-01 Mulliken charge: 436 C 4.000000e+00 -1.223188e-01 Mulliken charge: 437 C 4.000000e+00 -1.998460e-01 Mulliken charge: 438 C 4.000000e+00 -1.153400e-01 Mulliken charge: 439 H 1.000000e+00 1.375996e-01 Mulliken charge: 440 H 1.000000e+00 1.287779e-01 Mulliken charge: 441 S 6.000000e+00 3.710869e-01 Mulliken charge: 442 C 4.000000e+00 -2.110317e-01 Mulliken charge: 443 H 1.000000e+00 1.357368e-01 Mulliken charge: 444 H 1.000000e+00 1.356326e-01 Mulliken charge: 445 S 6.000000e+00 3.732708e-01 Mulliken charge: 446 C 4.000000e+00 -2.042083e-01 Mulliken charge: 447 C 4.000000e+00 -1.190496e-01 Mulliken charge: 448 C 4.000000e+00 -2.081746e-01 Mulliken charge: 449 C 4.000000e+00 -1.178604e-01 Mulliken charge: 450 C 4.000000e+00 -1.161881e-01 Mulliken charge: 451 C 4.000000e+00 -2.047700e-01 Mulliken charge: 452 C 4.000000e+00 -1.165459e-01 Mulliken charge: 453 H 1.000000e+00 1.371903e-01 Mulliken charge: 454 H 1.000000e+00 1.365975e-01 Mulliken charge: 455 S 6.000000e+00 3.731818e-01 Mulliken charge: 456 C 4.000000e+00 -2.078398e-01 Mulliken charge: 457 H 1.000000e+00 1.364017e-01 Mulliken charge: 458 H 1.000000e+00 1.368444e-01 Mulliken charge: 459 H 1.000000e+00 1.513404e-01 ====== Optimization Logs ====== Energy difference: -1.154891e-02 [a.u.] Max gradient: 1.375788e-02 [a.u.] Rms gradient: 3.013900e-03 [a.u.] ========== START: Conjugate gradient step 3 Number of Line search steps: 7 | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Atom coordinates: 0 C 1.015795e+00 7.109220e+00 3.830977e+01 5.375357e-01 3.762037e+00 2.027266e+01 Atom coordinates: 1 C 6.909572e+00 1.852317e+00 3.790317e+01 3.656388e+00 9.802037e-01 2.005749e+01 Atom coordinates: 2 C 5.782615e+00 4.149196e+00 3.803688e+01 3.060028e+00 2.195660e+00 2.012825e+01 Atom coordinates: 3 C 4.597440e+00 5.207063e+00 3.584130e+01 2.432860e+00 2.755459e+00 1.896640e+01 Atom coordinates: 4 C 2.297758e+00 6.582214e+00 3.596698e+01 1.215921e+00 3.483158e+00 1.903290e+01 Atom coordinates: 5 C 9.153322e-01 6.928509e+00 3.372125e+01 4.843729e-01 3.666409e+00 1.784452e+01 Atom coordinates: 6 C 4.501922e+00 -5.661370e+00 3.746456e+01 2.382315e+00 -2.995868e+00 1.982539e+01 Atom coordinates: 7 C 6.143866e+00 -3.692691e+00 3.760726e+01 3.251194e+00 -1.954088e+00 1.990091e+01 Atom coordinates: 8 C 6.636699e+00 -2.181298e+00 3.542159e+01 3.511990e+00 -1.154293e+00 1.874430e+01 Atom coordinates: 9 C 6.950602e+00 4.934308e-01 3.556064e+01 3.678100e+00 2.611123e-01 1.881788e+01 Atom coordinates: 10 C 6.661242e+00 1.910936e+00 3.333277e+01 3.524978e+00 1.011224e+00 1.763894e+01 Atom coordinates: 11 C 5.425659e+00 4.316096e+00 3.346897e+01 2.871135e+00 2.283980e+00 1.771101e+01 Atom coordinates: 12 C 4.416776e+00 5.352807e+00 3.120176e+01 2.337257e+00 2.832584e+00 1.651126e+01 Atom coordinates: 13 C 2.104198e+00 6.638883e+00 3.132737e+01 1.113493e+00 3.513145e+00 1.657773e+01 Atom coordinates: 14 C 6.697157e-01 6.983529e+00 2.905232e+01 3.543983e-01 3.695524e+00 1.537383e+01 Atom coordinates: 15 C -3.342178e+00 -6.618979e+00 3.700082e+01 -1.768604e+00 -3.502613e+00 1.957999e+01 Atom coordinates: 16 C -8.578279e-01 -7.269908e+00 3.714981e+01 -4.539429e-01 -3.847070e+00 1.965883e+01 Atom coordinates: 17 C 7.224676e-01 -7.084376e+00 3.497328e+01 3.823134e-01 -3.748890e+00 1.850706e+01 Atom coordinates: 18 C 3.293987e+00 -6.254897e+00 3.512253e+01 1.743103e+00 -3.309949e+00 1.858604e+01 Atom coordinates: 19 C 4.463339e+00 -5.390115e+00 3.290175e+01 2.361897e+00 -2.852326e+00 1.741085e+01 Atom coordinates: 20 C 6.146874e+00 -3.280068e+00 3.305000e+01 3.252786e+00 -1.735737e+00 1.748931e+01 Atom coordinates: 21 C 6.676023e+00 -1.915539e+00 3.078312e+01 3.532799e+00 -1.013659e+00 1.628973e+01 Atom coordinates: 22 C 6.890003e+00 7.175993e-01 3.092343e+01 3.646033e+00 3.797372e-01 1.636397e+01 Atom coordinates: 23 C 6.625038e+00 2.172087e+00 2.865419e+01 3.505819e+00 1.149419e+00 1.516314e+01 Atom coordinates: 24 C 5.322182e+00 4.506156e+00 2.878770e+01 2.816377e+00 2.384555e+00 1.523380e+01 Atom coordinates: 25 C 4.295026e+00 5.542093e+00 2.655147e+01 2.272830e+00 2.932749e+00 1.405043e+01 Atom coordinates: 26 C 1.891574e+00 6.776150e+00 2.667612e+01 1.000978e+00 3.585784e+00 1.411640e+01 Atom coordinates: 27 C 4.564536e-01 7.026885e+00 2.442957e+01 2.415448e-01 3.718468e+00 1.292757e+01 Atom coordinates: 28 C -7.560218e+00 5.983892e-02 3.654705e+01 -4.000695e+00 3.166539e-02 1.933987e+01 Atom coordinates: 29 C -7.100473e+00 -2.474714e+00 3.668456e+01 -3.757408e+00 -1.309562e+00 1.941263e+01 Atom coordinates: 30 C -6.242748e+00 -3.805598e+00 3.451332e+01 -3.303520e+00 -2.013836e+00 1.826366e+01 Atom coordinates: 31 C -4.386975e+00 -5.781669e+00 3.466218e+01 -2.321487e+00 -3.059527e+00 1.834244e+01 Atom coordinates: 32 C -3.092494e+00 -6.452263e+00 3.244509e+01 -1.636477e+00 -3.414390e+00 1.716920e+01 Atom coordinates: 33 C -4.725935e-01 -7.084935e+00 3.259980e+01 -2.500857e-01 -3.749186e+00 1.725107e+01 Atom coordinates: 34 C 9.970191e-01 -6.989605e+00 3.033239e+01 5.275998e-01 -3.698740e+00 1.605121e+01 Atom coordinates: 35 C 3.478367e+00 -6.086467e+00 3.048246e+01 1.840672e+00 -3.220820e+00 1.613062e+01 Atom coordinates: 36 C 4.701062e+00 -5.242116e+00 2.822356e+01 2.487695e+00 -2.774008e+00 1.493526e+01 Atom coordinates: 37 C 6.291617e+00 -3.083484e+00 2.836930e+01 3.329380e+00 -1.631709e+00 1.501239e+01 Atom coordinates: 38 C 6.807076e+00 -1.711927e+00 2.614231e+01 3.602149e+00 -9.059129e-01 1.383392e+01 Atom coordinates: 39 C 6.934963e+00 9.841172e-01 2.628022e+01 3.669824e+00 5.207724e-01 1.390689e+01 Atom coordinates: 40 C 6.557568e+00 2.403177e+00 2.403032e+01 3.470116e+00 1.271706e+00 1.271630e+01 Atom coordinates: 41 C 5.184536e+00 4.685280e+00 2.416366e+01 2.743538e+00 2.479344e+00 1.278686e+01 Atom coordinates: 42 C 4.096395e+00 5.680891e+00 2.189498e+01 2.167719e+00 3.006198e+00 1.158632e+01 Atom coordinates: 43 C 1.685099e+00 6.821110e+00 2.202282e+01 8.917160e-01 3.609576e+00 1.165398e+01 Atom coordinates: 44 C 2.457913e-01 7.063174e+00 1.977310e+01 1.300671e-01 3.737671e+00 1.046348e+01 Atom coordinates: 45 C -2.976699e+00 6.451601e+00 3.619761e+01 -1.575201e+00 3.414040e+00 1.915495e+01 Atom coordinates: 46 C -5.208833e+00 5.063979e+00 3.630939e+01 -2.756396e+00 2.679742e+00 1.921410e+01 Atom coordinates: 47 C -6.140804e+00 3.884420e+00 3.412350e+01 -3.249573e+00 2.055546e+00 1.805738e+01 Atom coordinates: 48 C -7.216665e+00 1.372868e+00 3.422940e+01 -3.818895e+00 7.264906e-01 1.811342e+01 Atom coordinates: 49 C -7.253350e+00 -6.369328e-02 3.200209e+01 -3.838307e+00 -3.370503e-02 1.693478e+01 Atom coordinates: 50 C -6.723555e+00 -2.701483e+00 3.214318e+01 -3.557952e+00 -1.429563e+00 1.700944e+01 Atom coordinates: 51 C -6.004419e+00 -3.983327e+00 2.986915e+01 -3.177401e+00 -2.107886e+00 1.580607e+01 Atom coordinates: 52 C -4.133854e+00 -5.849113e+00 3.001881e+01 -2.187541e+00 -3.095217e+00 1.588527e+01 Atom coordinates: 53 C -2.848687e+00 -6.593990e+00 2.776718e+01 -1.507460e+00 -3.489389e+00 1.469376e+01 Atom coordinates: 54 C -2.142470e-01 -7.129449e+00 2.791903e+01 -1.133746e-01 -3.772742e+00 1.477411e+01 Atom coordinates: 55 C 1.252169e+00 -7.008826e+00 2.569885e+01 6.626192e-01 -3.708911e+00 1.359925e+01 Atom coordinates: 56 C 3.752898e+00 -6.003577e+00 2.584791e+01 1.985948e+00 -3.176956e+00 1.367812e+01 Atom coordinates: 57 C 4.895077e+00 -5.061868e+00 2.359801e+01 2.590363e+00 -2.678625e+00 1.248753e+01 Atom coordinates: 58 C 6.398730e+00 -2.869098e+00 2.374348e+01 3.386062e+00 -1.518261e+00 1.256451e+01 Atom coordinates: 59 C 6.864031e+00 -1.460609e+00 2.148251e+01 3.632289e+00 -7.729212e-01 1.136806e+01 Atom coordinates: 60 C 6.894771e+00 1.212408e+00 2.162123e+01 3.648556e+00 6.415787e-01 1.144146e+01 Atom coordinates: 61 C 6.510392e+00 2.626288e+00 1.938101e+01 3.445151e+00 1.389772e+00 1.025599e+01 Atom coordinates: 62 C 5.043525e+00 4.886374e+00 1.951220e+01 2.668918e+00 2.585758e+00 1.032541e+01 Atom coordinates: 63 C 3.924663e+00 5.824050e+00 1.726505e+01 2.076842e+00 3.081954e+00 9.136273e+00 Atom coordinates: 64 C 1.471101e+00 6.889345e+00 1.739261e+01 7.784731e-01 3.645684e+00 9.203770e+00 Atom coordinates: 65 C 1.416775e-02 7.056472e+00 1.512612e+01 7.497248e-03 3.734124e+00 8.004396e+00 Atom coordinates: 66 C -1.787483e+00 6.815781e+00 3.382899e+01 -9.458955e-01 3.606756e+00 1.790153e+01 Atom coordinates: 67 C -3.152406e+00 6.333248e+00 3.159143e+01 -1.668181e+00 3.351411e+00 1.671746e+01 Atom coordinates: 68 C -5.322562e+00 4.789263e+00 3.173452e+01 -2.816578e+00 2.534369e+00 1.679318e+01 Atom coordinates: 69 C -6.208932e+00 3.634154e+00 2.944587e+01 -3.285625e+00 1.923111e+00 1.558208e+01 Atom coordinates: 70 C -7.131369e+00 1.151245e+00 2.957494e+01 -3.773758e+00 6.092127e-01 1.565039e+01 Atom coordinates: 71 C -7.256331e+00 -3.109233e-01 2.732617e+01 -3.839885e+00 -1.645335e-01 1.446038e+01 Atom coordinates: 72 C -6.634168e+00 -2.935254e+00 2.746486e+01 -3.510650e+00 -1.553269e+00 1.453378e+01 Atom coordinates: 73 C -5.889246e+00 -4.198393e+00 2.524276e+01 -3.116455e+00 -2.221694e+00 1.335789e+01 Atom coordinates: 74 C -3.926657e+00 -6.038678e+00 2.539094e+01 -2.077897e+00 -3.195531e+00 1.343631e+01 Atom coordinates: 75 C -2.581638e+00 -6.668156e+00 2.313804e+01 -1.366144e+00 -3.528636e+00 1.224412e+01 Atom coordinates: 76 C 3.789023e-02 -7.113490e+00 2.329002e+01 2.005065e-02 -3.764297e+00 1.232455e+01 Atom coordinates: 77 C 1.516530e+00 -6.949148e+00 2.103726e+01 8.025132e-01 -3.677331e+00 1.113244e+01 Atom coordinates: 78 C 3.964492e+00 -5.861773e+00 2.118640e+01 2.097919e+00 -3.101917e+00 1.121136e+01 Atom coordinates: 79 C 5.091229e+00 -4.913609e+00 1.895553e+01 2.694162e+00 -2.600170e+00 1.003084e+01 Atom coordinates: 80 C 6.535659e+00 -2.640457e+00 1.909893e+01 3.458522e+00 -1.397270e+00 1.010672e+01 Atom coordinates: 81 C 6.923217e+00 -1.220530e+00 1.685357e+01 3.663609e+00 -6.458766e-01 8.918525e+00 Atom coordinates: 82 C 6.865314e+00 1.448200e+00 1.699208e+01 3.632968e+00 7.663543e-01 8.991822e+00 Atom coordinates: 83 C 6.415644e+00 2.853296e+00 1.473070e+01 3.395012e+00 1.509899e+00 7.795152e+00 Atom coordinates: 84 C 4.887675e+00 5.041500e+00 1.486296e+01 2.586446e+00 2.667847e+00 7.865137e+00 Atom coordinates: 85 C 3.752153e+00 5.965047e+00 1.261158e+01 1.985554e+00 3.156567e+00 6.673758e+00 Atom coordinates: 86 C 1.251554e+00 6.949674e+00 1.273783e+01 6.622937e-01 3.677609e+00 6.740569e+00 Atom coordinates: 87 C -1.999589e-01 7.067645e+00 1.048899e+01 -1.058137e-01 3.740037e+00 5.550533e+00 Atom coordinates: 88 C -1.985507e+00 6.778866e+00 2.917628e+01 -1.050685e+00 3.587221e+00 1.543942e+01 Atom coordinates: 89 C -3.357447e+00 6.299345e+00 2.693148e+01 -1.776684e+00 3.333470e+00 1.425153e+01 Atom coordinates: 90 C -5.497135e+00 4.649505e+00 2.705820e+01 -2.908958e+00 2.460412e+00 1.431858e+01 Atom coordinates: 91 C -6.321569e+00 3.453234e+00 2.482001e+01 -3.345230e+00 1.827373e+00 1.313418e+01 Atom coordinates: 92 C -7.177511e+00 9.117394e-01 2.495150e+01 -3.798175e+00 4.824717e-01 1.320377e+01 Atom coordinates: 93 C -7.188500e+00 -5.668155e-01 2.268855e+01 -3.803990e+00 -2.999458e-01 1.200626e+01 Atom coordinates: 94 C -6.492285e+00 -3.131755e+00 2.283096e+01 -3.435569e+00 -1.657254e+00 1.208162e+01 Atom coordinates: 95 C -5.714760e+00 -4.394615e+00 2.058105e+01 -3.024120e+00 -2.325530e+00 1.089102e+01 Atom coordinates: 96 C -3.692668e+00 -6.160489e+00 2.072911e+01 -1.954076e+00 -3.259990e+00 1.096937e+01 Atom coordinates: 97 C -2.350720e+00 -6.770495e+00 1.850143e+01 -1.243947e+00 -3.582792e+00 9.790534e+00 Atom coordinates: 98 C 3.147844e-01 -7.127807e+00 1.865245e+01 1.665768e-01 -3.771873e+00 9.870449e+00 Atom coordinates: 99 C 1.774771e+00 -6.876895e+00 1.640747e+01 9.391683e-01 -3.639096e+00 8.682460e+00 Atom coordinates: 100 C 4.171994e+00 -5.716201e+00 1.655705e+01 2.207724e+00 -3.024883e+00 8.761614e+00 Atom coordinates: 101 C 5.270026e+00 -4.716115e+00 1.430247e+01 2.788778e+00 -2.495660e+00 7.568541e+00 Atom coordinates: 102 C 6.624694e+00 -2.414422e+00 1.444656e+01 3.505637e+00 -1.277657e+00 7.644791e+00 Atom coordinates: 103 C 6.991700e+00 -9.887767e-01 1.220477e+01 3.699848e+00 -5.232381e-01 6.458483e+00 Atom coordinates: 104 C 6.839788e+00 1.695277e+00 1.234212e+01 3.619460e+00 8.971020e-01 6.531167e+00 Atom coordinates: 105 C 6.340244e+00 3.072349e+00 1.009625e+01 3.355113e+00 1.625817e+00 5.342703e+00 Atom coordinates: 106 C 4.735268e+00 5.216319e+00 1.022767e+01 2.505796e+00 2.760357e+00 5.412251e+00 Atom coordinates: 107 C 3.555016e+00 6.086333e+00 7.967641e+00 1.881234e+00 3.220749e+00 4.216294e+00 Atom coordinates: 108 C 1.039041e+00 6.980135e+00 8.094595e+00 5.498370e-01 3.693728e+00 4.283475e+00 Atom coordinates: 109 C -4.218661e-01 7.058951e+00 5.836713e+00 -2.232419e-01 3.735436e+00 3.088655e+00 Atom coordinates: 110 C -2.199906e+00 6.742590e+00 2.455476e+01 -1.164140e+00 3.568025e+00 1.299382e+01 Atom coordinates: 111 C -3.549793e+00 6.162237e+00 2.228309e+01 -1.878470e+00 3.260915e+00 1.179170e+01 Atom coordinates: 112 C -5.597750e+00 4.462170e+00 2.241157e+01 -2.962202e+00 2.361279e+00 1.185969e+01 Atom coordinates: 113 C -6.414378e+00 3.245215e+00 2.015825e+01 -3.394343e+00 1.717294e+00 1.066728e+01 Atom coordinates: 114 C -7.180781e+00 6.657674e-01 2.029046e+01 -3.799906e+00 3.523089e-01 1.073725e+01 Atom coordinates: 115 C -7.157755e+00 -7.983146e-01 1.805581e+01 -3.787721e+00 -4.224499e-01 9.554724e+00 Atom coordinates: 116 C -6.368950e+00 -3.366315e+00 1.819794e+01 -3.370303e+00 -1.781377e+00 9.629935e+00 Atom coordinates: 117 C -5.521659e+00 -4.580366e+00 1.594744e+01 -2.921936e+00 -2.423825e+00 8.439021e+00 Atom coordinates: 118 C -3.460580e+00 -6.267620e+00 1.609686e+01 -1.831260e+00 -3.316681e+00 8.518089e+00 Atom coordinates: 119 C -2.089281e+00 -6.840986e+00 1.384676e+01 -1.105600e+00 -3.620094e+00 7.327389e+00 Atom coordinates: 120 C 5.736901e-01 -7.102137e+00 1.399703e+01 3.035837e-01 -3.758289e+00 7.406908e+00 Atom coordinates: 121 C 2.025897e+00 -6.831457e+00 1.176227e+01 1.072059e+00 -3.615051e+00 6.224324e+00 Atom coordinates: 122 C 4.399499e+00 -5.571949e+00 1.191045e+01 2.328114e+00 -2.948549e+00 6.302741e+00 Atom coordinates: 123 C 5.447199e+00 -4.533393e+00 9.669285e+00 2.882534e+00 -2.398968e+00 5.116765e+00 Atom coordinates: 124 C 6.724380e+00 -2.184234e+00 9.813422e+00 3.558389e+00 -1.155847e+00 5.193039e+00 Atom coordinates: 125 C 7.028767e+00 -7.387513e-01 7.560204e+00 3.719463e+00 -3.909303e-01 4.000687e+00 Atom coordinates: 126 C 6.787966e+00 1.920939e+00 7.697301e+00 3.592037e+00 1.016517e+00 4.073236e+00 Atom coordinates: 127 C 6.254926e+00 3.290119e+00 5.446055e+00 3.309964e+00 1.741056e+00 2.881928e+00 Atom coordinates: 128 C 4.574528e+00 5.379940e+00 5.576523e+00 2.420736e+00 2.846941e+00 2.950969e+00 Atom coordinates: 129 C 3.374063e+00 6.211253e+00 3.325830e+00 1.785477e+00 3.286853e+00 1.759953e+00 Atom coordinates: 130 C 8.169823e-01 7.022957e+00 3.452030e+00 4.323284e-01 3.716389e+00 1.826736e+00 Atom coordinates: 131 C -6.434017e-01 7.037847e+00 1.195822e+00 -3.404735e-01 3.724268e+00 6.328016e-01 Atom coordinates: 132 C -2.421074e+00 6.681609e+00 1.989680e+01 -1.281177e+00 3.535755e+00 1.052893e+01 Atom coordinates: 133 C -3.734959e+00 6.058187e+00 1.765182e+01 -1.976455e+00 3.205855e+00 9.340941e+00 Atom coordinates: 134 C -5.737550e+00 4.275777e+00 1.777971e+01 -3.036181e+00 2.262644e+00 9.408619e+00 Atom coordinates: 135 C -6.484885e+00 3.010554e+00 1.551774e+01 -3.431653e+00 1.593117e+00 8.211634e+00 Atom coordinates: 136 C -7.156652e+00 4.325817e-01 1.565280e+01 -3.787137e+00 2.289124e-01 8.283106e+00 Atom coordinates: 137 C -7.099822e+00 -1.042124e+00 1.340004e+01 -3.757064e+00 -5.514685e-01 7.090994e+00 Atom coordinates: 138 C -6.224005e+00 -3.575832e+00 1.354258e+01 -3.293601e+00 -1.892249e+00 7.166426e+00 Atom coordinates: 139 C -5.357519e+00 -4.767831e+00 1.130677e+01 -2.835077e+00 -2.523027e+00 5.983284e+00 Atom coordinates: 140 C -3.222258e+00 -6.398216e+00 1.145517e+01 -1.705145e+00 -3.385790e+00 6.061815e+00 Atom coordinates: 141 C -1.830894e+00 -6.904649e+00 9.212750e+00 -9.688673e-01 -3.653783e+00 4.875177e+00 Atom coordinates: 142 C 8.346252e-01 -7.080135e+00 9.363837e+00 4.416646e-01 -3.746646e+00 4.955129e+00 Atom coordinates: 143 C 2.282532e+00 -6.747428e+00 7.115843e+00 1.207864e+00 -3.570585e+00 3.765542e+00 Atom coordinates: 144 C 4.595727e+00 -5.413377e+00 7.265276e+00 2.431954e+00 -2.864636e+00 3.844619e+00 Atom coordinates: 145 C 5.620480e+00 -4.347105e+00 5.021350e+00 2.974230e+00 -2.300389e+00 2.657184e+00 Atom coordinates: 146 C 6.815622e+00 -1.948232e+00 5.165762e+00 3.606672e+00 -1.030960e+00 2.733604e+00 Atom coordinates: 147 C 7.072107e+00 -5.001319e-01 2.920355e+00 3.742398e+00 -2.646584e-01 1.545385e+00 Atom coordinates: 148 C 6.744303e+00 2.159699e+00 3.057378e+00 3.568931e+00 1.142863e+00 1.617895e+00 Atom coordinates: 149 C 6.152952e+00 3.503071e+00 8.051248e-01 3.256002e+00 1.853745e+00 4.260537e-01 Atom coordinates: 150 C 4.408486e+00 5.529028e+00 9.353661e-01 2.332870e+00 2.925836e+00 4.949744e-01 Atom coordinates: 151 C 3.175506e+00 6.321120e+00 -1.321984e+00 1.680406e+00 3.344992e+00 -6.995637e-01 Atom coordinates: 152 C 5.995920e-01 7.041800e+00 -1.195913e+00 3.172904e-01 3.726360e+00 -6.328499e-01 Atom coordinates: 153 C -8.607324e-01 7.017737e+00 -3.452256e+00 -4.554799e-01 3.713626e+00 -1.826855e+00 Atom coordinates: 154 C -2.610579e+00 6.588379e+00 1.525199e+01 -1.381459e+00 3.486420e+00 8.071005e+00 Atom coordinates: 155 C -3.919779e+00 5.935366e+00 1.299553e+01 -2.074258e+00 3.140860e+00 6.876938e+00 Atom coordinates: 156 C -5.860003e+00 4.079423e+00 1.312331e+01 -3.100980e+00 2.158738e+00 6.944555e+00 Atom coordinates: 157 C -6.570148e+00 2.802445e+00 1.087936e+01 -3.476773e+00 1.482990e+00 5.757109e+00 Atom coordinates: 158 C -7.158432e+00 1.830618e-01 1.101429e+01 -3.788079e+00 9.687213e-02 5.828513e+00 Atom coordinates: 159 C -7.029160e+00 -1.284399e+00 8.763674e+00 -3.719671e+00 -6.796749e-01 4.637537e+00 Atom coordinates: 160 C -6.073621e+00 -3.777349e+00 8.907134e+00 -3.214022e+00 -1.998887e+00 4.713452e+00 Atom coordinates: 161 C -5.161163e+00 -4.945349e+00 6.657735e+00 -2.731170e+00 -2.616966e+00 3.523122e+00 Atom coordinates: 162 C -2.981189e+00 -6.493824e+00 6.806676e+00 -1.577577e+00 -3.436384e+00 3.601938e+00 Atom coordinates: 163 C -1.578990e+00 -6.969266e+00 4.567025e+00 -8.355652e-01 -3.687977e+00 2.416766e+00 Atom coordinates: 164 C 1.102605e+00 -7.052736e+00 4.717604e+00 5.834736e-01 -3.732147e+00 2.496448e+00 Atom coordinates: 165 C 2.530986e+00 -6.668730e+00 2.477916e+00 1.339340e+00 -3.528940e+00 1.311256e+00 Atom coordinates: 166 C 4.806081e+00 -5.255202e+00 2.626133e+00 2.543269e+00 -2.780933e+00 1.389689e+00 Atom coordinates: 167 C 5.786916e+00 -4.147234e+00 3.807262e-01 3.062304e+00 -2.194622e+00 2.014716e-01 Atom coordinates: 168 C 6.893443e+00 -1.715383e+00 5.242307e-01 3.647853e+00 -9.077416e-01 2.774109e-01 Atom coordinates: 169 C 7.104368e+00 -2.556730e-01 -1.725613e+00 3.759470e+00 -1.352963e-01 -9.131549e-01 Atom coordinates: 170 C 6.681795e+00 2.386006e+00 -1.589181e+00 3.535853e+00 1.262620e+00 -8.409586e-01 Atom coordinates: 171 C 6.055575e+00 3.710560e+00 -3.840322e+00 3.204472e+00 1.963544e+00 -2.032211e+00 Atom coordinates: 172 C 4.237160e+00 5.683759e+00 -3.711338e+00 2.242208e+00 3.007716e+00 -1.963955e+00 Atom coordinates: 173 C 2.981676e+00 6.427666e+00 -5.962599e+00 1.577835e+00 3.401374e+00 -3.155271e+00 Atom coordinates: 174 C 3.778870e-01 7.061851e+00 -5.836979e+00 1.999692e-01 3.736970e+00 -3.088796e+00 Atom coordinates: 175 C -1.082468e+00 6.973750e+00 -8.094729e+00 -5.728174e-01 3.690350e+00 -4.283546e+00 Atom coordinates: 176 C -2.822652e+00 6.507734e+00 1.061444e+01 -1.493683e+00 3.443745e+00 5.616920e+00 Atom coordinates: 177 C -4.097701e+00 5.788894e+00 8.354687e+00 -2.168410e+00 3.063351e+00 4.421110e+00 Atom coordinates: 178 C -5.962842e+00 3.878825e+00 8.484016e+00 -3.155400e+00 2.052586e+00 4.489548e+00 Atom coordinates: 179 C -6.637380e+00 2.573067e+00 6.228338e+00 -3.512350e+00 1.361608e+00 3.295894e+00 Atom coordinates: 180 C -7.132695e+00 -5.770550e-02 6.364082e+00 -3.774460e+00 -3.053643e-02 3.367727e+00 Atom coordinates: 181 C -6.969697e+00 -1.519645e+00 4.119785e+00 -3.688205e+00 -8.041613e-01 2.180096e+00 Atom coordinates: 182 C -5.924212e+00 -3.991024e+00 4.262881e+00 -3.134958e+00 -2.111959e+00 2.255819e+00 Atom coordinates: 183 C -4.970333e+00 -5.118097e+00 2.020284e+00 -2.630187e+00 -2.708380e+00 1.069088e+00 Atom coordinates: 184 C -2.737124e+00 -6.593980e+00 2.169154e+00 -1.448424e+00 -3.489384e+00 1.147867e+00 Atom coordinates: 185 C -1.313706e+00 -7.012016e+00 -7.539191e-02 -6.951835e-01 -3.710599e+00 -3.989568e-02 Atom coordinates: 186 C 1.357926e+00 -7.003505e+00 7.562139e-02 7.185833e-01 -3.706095e+00 4.001712e-02 Atom coordinates: 187 C 2.778822e+00 -6.576351e+00 -2.169008e+00 1.470489e+00 -3.480055e+00 -1.147790e+00 Atom coordinates: 188 C 5.003020e+00 -5.086939e+00 -2.019983e+00 2.647484e+00 -2.691892e+00 -1.068929e+00 Atom coordinates: 189 C 5.949925e+00 -3.953947e+00 -4.262616e+00 3.148565e+00 -2.092338e+00 -2.255679e+00 Atom coordinates: 190 C 6.978500e+00 -1.476254e+00 -4.119532e+00 3.692863e+00 -7.812001e-01 -2.179962e+00 Atom coordinates: 191 C 7.131412e+00 -1.328613e-02 -6.364303e+00 3.773781e+00 -7.030719e-03 -3.367844e+00 Atom coordinates: 192 C 6.618126e+00 2.613186e+00 -6.228496e+00 3.502161e+00 1.382839e+00 -3.295978e+00 Atom coordinates: 193 C 5.935715e+00 3.914443e+00 -8.484328e+00 3.141045e+00 2.071434e+00 -4.489713e+00 Atom coordinates: 194 C 4.060413e+00 5.813479e+00 -8.354777e+00 2.148678e+00 3.076361e+00 -4.421158e+00 Atom coordinates: 195 C 2.780984e+00 6.524125e+00 -1.061436e+01 1.471634e+00 3.452418e+00 -5.616877e+00 Atom coordinates: 196 C 1.559857e-01 7.069436e+00 -1.048918e+01 8.254409e-02 3.740984e+00 -5.550637e+00 Atom coordinates: 197 C -5.878432e-02 7.052581e+00 -1.512598e+01 -3.110732e-02 3.732065e+00 -8.004322e+00 Atom coordinates: 198 C -2.900000e-01 7.059093e+00 -1.977280e+01 -1.534614e-01 3.735511e+00 -1.046331e+01 Atom coordinates: 199 C -4.995876e-01 7.020102e+00 -2.442959e+01 -2.643703e-01 3.714878e+00 -1.292758e+01 Atom coordinates: 200 C -7.135357e-01 6.979393e+00 -2.905206e+01 -3.775868e-01 3.693336e+00 -1.537369e+01 Atom coordinates: 201 C -9.585088e-01 6.922811e+00 -3.372118e+01 -5.072210e-01 3.663394e+00 -1.784448e+01 Atom coordinates: 202 C -3.021403e+00 6.408157e+00 5.962306e+00 -1.598858e+00 3.391051e+00 3.155116e+00 Atom coordinates: 203 C -4.273405e+00 5.657618e+00 3.711277e+00 -2.261388e+00 2.993883e+00 1.963923e+00 Atom coordinates: 204 C -6.081212e+00 3.674265e+00 3.840581e+00 -3.218039e+00 1.944337e+00 2.032348e+00 Atom coordinates: 205 C -6.698869e+00 2.344842e+00 1.589565e+00 -3.544889e+00 1.240837e+00 8.411617e-01 Atom coordinates: 206 C -7.105148e+00 -2.999149e-01 1.725979e+00 -3.759883e+00 -1.587081e-01 9.133489e-01 Atom coordinates: 207 C -6.884563e+00 -1.759037e+00 -5.242534e-01 -3.643154e+00 -9.308421e-01 -2.774229e-01 Atom coordinates: 208 C -5.759964e+00 -4.183006e+00 -3.805221e-01 -3.048042e+00 -2.213551e+00 -2.013636e-01 Atom coordinates: 209 C -4.773183e+00 -5.285972e+00 -2.626595e+00 -2.525860e+00 -2.797216e+00 -1.389934e+00 Atom coordinates: 210 C -2.488854e+00 -6.684404e+00 -2.477730e+00 -1.317045e+00 -3.537234e+00 -1.311158e+00 Atom coordinates: 211 C -1.057996e+00 -7.059244e+00 -4.717517e+00 -5.598676e-01 -3.735591e+00 -2.496402e+00 Atom coordinates: 212 C 1.623080e+00 -6.958966e+00 -4.566921e+00 8.588970e-01 -3.682526e+00 -2.416711e+00 Atom coordinates: 213 C 3.022054e+00 -6.474685e+00 -6.806439e+00 1.599202e+00 -3.426256e+00 -3.601812e+00 Atom coordinates: 214 C 5.192567e+00 -4.912698e+00 -6.657555e+00 2.747788e+00 -2.599688e+00 -3.523027e+00 Atom coordinates: 215 C 6.097633e+00 -3.738991e+00 -8.906943e+00 3.226729e+00 -1.978589e+00 -4.713351e+00 Atom coordinates: 216 C 7.037548e+00 -1.240095e+00 -8.763674e+00 3.724110e+00 -6.562302e-01 -4.637536e+00 Atom coordinates: 217 C 7.157832e+00 2.284187e-01 -1.101411e+01 3.787761e+00 1.208739e-01 -5.828417e+00 Atom coordinates: 218 C 6.552190e+00 2.843456e+00 -1.087925e+01 3.467269e+00 1.504692e+00 -5.757049e+00 Atom coordinates: 219 C 5.833876e+00 4.114776e+00 -1.312285e+01 3.087154e+00 2.177446e+00 -6.944312e+00 Atom coordinates: 220 C 3.879865e+00 5.956313e+00 -1.299496e+01 2.053136e+00 3.151945e+00 -6.876638e+00 Atom coordinates: 221 C 2.567899e+00 6.600969e+00 -1.525224e+01 1.358874e+00 3.493083e+00 -8.071140e+00 Atom coordinates: 222 C 3.696742e+00 6.081456e+00 -1.765188e+01 1.956232e+00 3.218168e+00 -9.340973e+00 Atom coordinates: 223 C 2.379051e+00 6.696324e+00 -1.989673e+01 1.258939e+00 3.543542e+00 -1.052890e+01 Atom coordinates: 224 C 3.511227e+00 6.185433e+00 -2.228258e+01 1.858061e+00 3.273190e+00 -1.179143e+01 Atom coordinates: 225 C 2.157857e+00 6.757075e+00 -2.455433e+01 1.141889e+00 3.575690e+00 -1.299359e+01 Atom coordinates: 226 C 3.317878e+00 6.320973e+00 -2.693135e+01 1.755745e+00 3.344915e+00 -1.425146e+01 Atom coordinates: 227 C 1.943139e+00 6.791916e+00 -2.917591e+01 1.028265e+00 3.594127e+00 -1.543923e+01 Atom coordinates: 228 C 3.112792e+00 6.353641e+00 -3.159120e+01 1.647218e+00 3.362202e+00 -1.671734e+01 Atom coordinates: 229 C 1.744991e+00 6.827771e+00 -3.382881e+01 9.234095e-01 3.613101e+00 -1.790143e+01 Atom coordinates: 230 C 2.936639e+00 6.471522e+00 -3.619737e+01 1.554003e+00 3.424582e+00 -1.915482e+01 Atom coordinates: 231 C -3.214738e+00 6.300812e+00 1.321988e+00 -1.701166e+00 3.334246e+00 6.995656e-01 Atom coordinates: 232 C -4.442504e+00 5.501095e+00 -9.355355e-01 -2.350872e+00 2.911054e+00 -4.950641e-01 Atom coordinates: 233 C -6.174395e+00 3.464416e+00 -8.052619e-01 -3.267349e+00 1.833290e+00 -4.261263e-01 Atom coordinates: 234 C -6.757469e+00 2.117111e+00 -3.057887e+00 -3.575898e+00 1.120327e+00 -1.618164e+00 Atom coordinates: 235 C -7.072855e+00 -5.449841e-01 -2.921121e+00 -3.742794e+00 -2.883931e-01 -1.545791e+00 Atom coordinates: 236 C -6.807491e+00 -1.991609e+00 -5.165240e+00 -3.602369e+00 -1.053914e+00 -2.733327e+00 Atom coordinates: 237 C -5.596470e+00 -4.385142e+00 -5.021725e+00 -2.961524e+00 -2.320517e+00 -2.657382e+00 Atom coordinates: 238 C -4.564397e+00 -5.444085e+00 -7.264346e+00 -2.415375e+00 -2.880886e+00 -3.844126e+00 Atom coordinates: 239 C -2.239705e+00 -6.760965e+00 -7.115303e+00 -1.185201e+00 -3.577749e+00 -3.765256e+00 Atom coordinates: 240 C -7.897294e-01 -7.084501e+00 -9.363647e+00 -4.179068e-01 -3.748957e+00 -4.955028e+00 Atom coordinates: 241 C 1.874421e+00 -6.892480e+00 -9.212521e+00 9.919009e-01 -3.647343e+00 -4.875056e+00 Atom coordinates: 242 C 3.262468e+00 -6.377341e+00 -1.145518e+01 1.726424e+00 -3.374743e+00 -6.061822e+00 Atom coordinates: 243 C 5.387612e+00 -4.733885e+00 -1.130675e+01 2.851001e+00 -2.505064e+00 -5.983275e+00 Atom coordinates: 244 C 6.246612e+00 -3.536574e+00 -1.354242e+01 3.305565e+00 -1.871474e+00 -7.166341e+00 Atom coordinates: 245 C 7.106575e+00 -9.971710e-01 -1.339986e+01 3.760637e+00 -5.276801e-01 -7.090898e+00 Atom coordinates: 246 C 7.153940e+00 4.777426e-01 -1.565261e+01 3.785702e+00 2.528105e-01 -8.283002e+00 Atom coordinates: 247 C 6.466003e+00 3.051495e+00 -1.551745e+01 3.421661e+00 1.614781e+00 -8.211482e+00 Atom coordinates: 248 C 5.710452e+00 4.312131e+00 -1.777955e+01 3.021841e+00 2.281881e+00 -9.408532e+00 Atom coordinates: 249 C 6.393725e+00 3.285769e+00 -2.015816e+01 3.383413e+00 1.738754e+00 -1.066724e+01 Atom coordinates: 250 C 5.569484e+00 4.497637e+00 -2.241126e+01 2.947244e+00 2.380047e+00 -1.185953e+01 Atom coordinates: 251 C 6.299551e+00 3.492977e+00 -2.481996e+01 3.333579e+00 1.848404e+00 -1.313416e+01 Atom coordinates: 252 C 5.467834e+00 4.684209e+00 -2.705813e+01 2.893453e+00 2.478777e+00 -1.431854e+01 Atom coordinates: 253 C 6.185807e+00 3.673322e+00 -2.944578e+01 3.273388e+00 1.943838e+00 -1.558204e+01 Atom coordinates: 254 C 5.292373e+00 4.823106e+00 -3.173442e+01 2.800603e+00 2.552278e+00 -1.679313e+01 Atom coordinates: 255 C 6.116233e+00 3.923520e+00 -3.412354e+01 3.236571e+00 2.076237e+00 -1.805740e+01 Atom coordinates: 256 C 5.177483e+00 5.097885e+00 -3.630922e+01 2.739806e+00 2.697684e+00 -1.921401e+01 Atom coordinates: 257 C -3.412584e+00 6.189923e+00 -3.326073e+00 -1.805861e+00 3.275566e+00 -1.760082e+00 Atom coordinates: 258 C -4.607852e+00 5.351341e+00 -5.576690e+00 -2.438370e+00 2.831808e+00 -2.951057e+00 Atom coordinates: 259 C -6.275121e+00 3.250943e+00 -5.446242e+00 -3.320651e+00 1.720325e+00 -2.882027e+00 Atom coordinates: 260 C -6.799741e+00 1.878677e+00 -7.697443e+00 -3.598268e+00 9.941528e-01 -4.073311e+00 Atom coordinates: 261 C -7.024193e+00 -7.824172e-01 -7.559868e+00 -3.717043e+00 -4.140374e-01 -4.000510e+00 Atom coordinates: 262 C -6.709991e+00 -2.226271e+00 -9.813464e+00 -3.550774e+00 -1.178092e+00 -5.193061e+00 Atom coordinates: 263 C -5.420438e+00 -4.568817e+00 -9.669296e+00 -2.868372e+00 -2.417714e+00 -5.116771e+00 Atom coordinates: 264 C -4.366684e+00 -5.602731e+00 -1.191116e+01 -2.310749e+00 -2.964837e+00 -6.303115e+00 Atom coordinates: 265 C -1.983433e+00 -6.845332e+00 -1.176274e+01 -1.049588e+00 -3.622394e+00 -6.224574e+00 Atom coordinates: 266 C -5.292834e-01 -7.109245e+00 -1.399745e+01 -2.800847e-01 -3.762050e+00 -7.407130e+00 Atom coordinates: 267 C 2.132158e+00 -6.827812e+00 -1.384660e+01 1.128290e+00 -3.613122e+00 -7.327305e+00 Atom coordinates: 268 C 3.499719e+00 -6.244689e+00 -1.609656e+01 1.851971e+00 -3.304547e+00 -8.517931e+00 Atom coordinates: 269 C 5.550443e+00 -4.545167e+00 -1.594723e+01 2.937168e+00 -2.405199e+00 -8.438912e+00 Atom coordinates: 270 C 6.390153e+00 -3.325936e+00 -1.819798e+01 3.381523e+00 -1.760010e+00 -9.629954e+00 Atom coordinates: 271 C 7.162764e+00 -7.531501e-01 -1.805581e+01 3.790372e+00 -3.985499e-01 -9.554721e+00 Atom coordinates: 272 C 7.176416e+00 7.109716e-01 -2.029045e+01 3.797596e+00 3.762300e-01 -1.073724e+01 Atom coordinates: 273 C 7.191907e+00 -5.214838e-01 -2.268853e+01 3.805793e+00 -2.759573e-01 -1.200625e+01 Atom coordinates: 274 C 7.171452e+00 9.569976e-01 -2.495157e+01 3.794969e+00 5.064213e-01 -1.320380e+01 Atom coordinates: 275 C 7.257948e+00 -2.651139e-01 -2.732632e+01 3.840741e+00 -1.402923e-01 -1.446047e+01 Atom coordinates: 276 C 7.123682e+00 1.196143e+00 -2.957499e+01 3.769690e+00 6.329714e-01 -1.565041e+01 Atom coordinates: 277 C 7.252983e+00 -1.792042e-02 -3.200231e+01 3.838113e+00 -9.483079e-03 -1.693489e+01 Atom coordinates: 278 C 7.207226e+00 1.418424e+00 -3.422954e+01 3.813900e+00 7.505978e-01 -1.811349e+01 Atom coordinates: 279 C 7.558111e+00 1.077230e-01 -3.654732e+01 3.999580e+00 5.700457e-02 -1.934001e+01 Atom coordinates: 280 C -3.592801e+00 6.063974e+00 -7.967707e+00 -1.901228e+00 3.208917e+00 -4.216329e+00 Atom coordinates: 281 C -4.767815e+00 5.186607e+00 -1.022783e+01 -2.523019e+00 2.744634e+00 -5.412334e+00 Atom coordinates: 282 C -6.359366e+00 3.032899e+00 -1.009643e+01 -3.365231e+00 1.604941e+00 -5.342799e+00 Atom coordinates: 283 C -6.850344e+00 1.652850e+00 -1.234233e+01 -3.625046e+00 8.746505e-01 -6.531282e+00 Atom coordinates: 284 C -6.984627e+00 -1.032102e+00 -1.220524e+01 -3.696105e+00 -5.461647e-01 -6.458737e+00 Atom coordinates: 285 C -6.608724e+00 -2.455360e+00 -1.444682e+01 -3.497186e+00 -1.299321e+00 -7.644926e+00 Atom coordinates: 286 C -5.241881e+00 -4.751613e+00 -1.430249e+01 -2.773884e+00 -2.514445e+00 -7.568551e+00 Atom coordinates: 287 C -4.136765e+00 -5.743377e+00 -1.655654e+01 -2.189082e+00 -3.039264e+00 -8.761345e+00 Atom coordinates: 288 C -1.731971e+00 -6.892565e+00 -1.640705e+01 -9.165193e-01 -3.647388e+00 -8.682235e+00 Atom coordinates: 289 C -2.702726e-01 -7.133198e+00 -1.865207e+01 -1.430221e-01 -3.774726e+00 -9.870253e+00 Atom coordinates: 290 C 2.393610e+00 -6.756672e+00 -1.850160e+01 1.266644e+00 -3.575477e+00 -9.790626e+00 Atom coordinates: 291 C 3.731630e+00 -6.138303e+00 -2.072929e+01 1.974693e+00 -3.248250e+00 -1.096947e+01 Atom coordinates: 292 C 5.742138e+00 -4.358034e+00 -2.058113e+01 3.038609e+00 -2.306172e+00 -1.089106e+01 Atom coordinates: 293 C 6.511886e+00 -3.090607e+00 -2.283107e+01 3.445941e+00 -1.635479e+00 -1.208168e+01 Atom coordinates: 294 C 5.915264e+00 -4.160985e+00 -2.524302e+01 3.130223e+00 -2.201898e+00 -1.335803e+01 Atom coordinates: 295 C 6.652370e+00 -2.893454e+00 -2.746509e+01 3.520283e+00 -1.531150e+00 -1.453390e+01 Atom coordinates: 296 C 6.029016e+00 -3.945298e+00 -2.986934e+01 3.190418e+00 -2.087762e+00 -1.580618e+01 Atom coordinates: 297 C 6.739796e+00 -2.658972e+00 -3.214344e+01 3.566547e+00 -1.407067e+00 -1.700957e+01 Atom coordinates: 298 C 6.265662e+00 -3.766046e+00 -3.451356e+01 3.315646e+00 -1.992906e+00 -1.826379e+01 Atom coordinates: 299 C 7.114284e+00 -2.429684e+00 -3.668492e+01 3.764717e+00 -1.285733e+00 -1.941282e+01 Atom coordinates: 300 C -1.294859e+00 6.941236e+00 -1.273758e+01 -6.852097e-01 3.673144e+00 -6.740435e+00 Atom coordinates: 301 C -3.789460e+00 5.941585e+00 -1.261177e+01 -2.005296e+00 3.144151e+00 -6.673863e+00 Atom coordinates: 302 C -4.919194e+00 5.011194e+00 -1.486307e+01 -2.603125e+00 2.651809e+00 -7.865196e+00 Atom coordinates: 303 C -6.433520e+00 2.813354e+00 -1.473078e+01 -3.404472e+00 1.488763e+00 -7.795193e+00 Atom coordinates: 304 C -6.874388e+00 1.405410e+00 -1.699217e+01 -3.637770e+00 7.437111e-01 -8.991871e+00 Atom coordinates: 305 C -6.915179e+00 -1.263521e+00 -1.685364e+01 -3.659355e+00 -6.686264e-01 -8.918560e+00 Atom coordinates: 306 C -6.518830e+00 -2.680989e+00 -1.909911e+01 -3.449616e+00 -1.418718e+00 -1.010681e+01 Atom coordinates: 307 C -5.060186e+00 -4.944803e+00 -1.895547e+01 -2.677735e+00 -2.616677e+00 -1.003080e+01 Atom coordinates: 308 C -3.927547e+00 -5.885782e+00 -2.118664e+01 -2.078368e+00 -3.114622e+00 -1.121149e+01 Atom coordinates: 309 C -1.472868e+00 -6.959277e+00 -2.103741e+01 -7.794083e-01 -3.682691e+00 -1.113252e+01 Atom coordinates: 310 C 7.805670e-03 -7.117150e+00 -2.329043e+01 4.130583e-03 -3.766234e+00 -1.232476e+01 Atom coordinates: 311 C 2.624319e+00 -6.656906e+00 -2.313856e+01 1.388730e+00 -3.522683e+00 -1.224440e+01 Atom coordinates: 312 C 3.964092e+00 -6.013858e+00 -2.539112e+01 2.097707e+00 -3.182396e+00 -1.343640e+01 Atom coordinates: 313 C 2.889734e+00 -6.575393e+00 -2.776738e+01 1.529181e+00 -3.479548e+00 -1.469386e+01 Atom coordinates: 314 C 4.170021e+00 -5.822675e+00 -3.001897e+01 2.206680e+00 -3.081227e+00 -1.588536e+01 Atom coordinates: 315 C 3.132424e+00 -6.432531e+00 -3.244512e+01 1.657607e+00 -3.403949e+00 -1.716922e+01 Atom coordinates: 316 C 4.422427e+00 -5.753914e+00 -3.466230e+01 2.340248e+00 -3.044840e+00 -1.834250e+01 Atom coordinates: 317 C 3.383084e+00 -6.598397e+00 -3.700075e+01 1.790251e+00 -3.491721e+00 -1.957995e+01 Atom coordinates: 318 C -1.514528e+00 6.878748e+00 -1.739308e+01 -8.014539e-01 3.640077e+00 -9.204022e+00 Atom coordinates: 319 C -3.961222e+00 5.800060e+00 -1.726541e+01 -2.096188e+00 3.069260e+00 -9.136462e+00 Atom coordinates: 320 C -5.074340e+00 4.855519e+00 -1.951228e+01 -2.685225e+00 2.569430e+00 -1.032545e+01 Atom coordinates: 321 C -6.526841e+00 2.585777e+00 -1.938113e+01 -3.453855e+00 1.368334e+00 -1.025605e+01 Atom coordinates: 322 C -6.902339e+00 1.169441e+00 -2.162118e+01 -3.652561e+00 6.188413e-01 -1.144144e+01 Atom coordinates: 323 C -6.854611e+00 -1.503423e+00 -2.148254e+01 -3.627304e+00 -7.955774e-01 -1.136807e+01 Atom coordinates: 324 C -6.380529e+00 -2.908998e+00 -2.374352e+01 -3.376431e+00 -1.539375e+00 -1.256453e+01 Atom coordinates: 325 C -4.863353e+00 -5.092182e+00 -2.359815e+01 -2.573575e+00 -2.694667e+00 -1.248760e+01 Atom coordinates: 326 C -3.715256e+00 -6.026972e+00 -2.584803e+01 -1.966029e+00 -3.189336e+00 -1.367819e+01 Atom coordinates: 327 C -1.208160e+00 -7.016999e+00 -2.569889e+01 -6.393305e-01 -3.713236e+00 -1.359927e+01 Atom coordinates: 328 C 2.587360e-01 -7.128235e+00 -2.791914e+01 1.369172e-01 -3.772099e+00 -1.477417e+01 Atom coordinates: 329 C -9.534853e-01 -6.996037e+00 -3.033232e+01 -5.045627e-01 -3.702143e+00 -1.605117e+01 Atom coordinates: 330 C 5.167087e-01 -7.082174e+00 -3.259975e+01 2.734305e-01 -3.747725e+00 -1.725104e+01 Atom coordinates: 331 C -6.784000e-01 -7.089793e+00 -3.497317e+01 -3.589938e-01 -3.751757e+00 -1.850701e+01 Atom coordinates: 332 C 9.030569e-01 -7.265862e+00 -3.714960e+01 4.778771e-01 -3.844929e+00 -1.965872e+01 Atom coordinates: 333 C -1.726991e+00 6.806405e+00 -2.202187e+01 -9.138844e-01 3.601794e+00 -1.165347e+01 Atom coordinates: 334 C -4.132021e+00 5.655184e+00 -2.189463e+01 -2.186571e+00 2.992594e+00 -1.158614e+01 Atom coordinates: 335 C -5.213981e+00 4.653072e+00 -2.416358e+01 -2.759120e+00 2.462299e+00 -1.278682e+01 Atom coordinates: 336 C -6.572467e+00 2.362333e+00 -2.403034e+01 -3.478000e+00 1.250093e+00 -1.271631e+01 Atom coordinates: 337 C -6.940974e+00 9.407007e-01 -2.628030e+01 -3.673005e+00 4.977974e-01 -1.390694e+01 Atom coordinates: 338 C -6.796074e+00 -1.754501e+00 -2.614238e+01 -3.596327e+00 -9.284422e-01 -1.383395e+01 Atom coordinates: 339 C -6.272124e+00 -3.122859e+00 -2.836926e+01 -3.319065e+00 -1.652546e+00 -1.501237e+01 Atom coordinates: 340 C -4.668292e+00 -5.271753e+00 -2.822355e+01 -2.470354e+00 -2.789691e+00 -1.493526e+01 Atom coordinates: 341 C -3.440476e+00 -6.108611e+00 -3.048240e+01 -1.820622e+00 -3.232538e+00 -1.613059e+01 Atom coordinates: 342 C -4.429723e+00 -5.418636e+00 -3.290170e+01 -2.344109e+00 -2.867418e+00 -1.741083e+01 Atom coordinates: 343 C -3.255176e+00 -6.276575e+00 -3.512243e+01 -1.722565e+00 -3.321420e+00 -1.858599e+01 Atom coordinates: 344 C -4.466766e+00 -5.690745e+00 -3.746447e+01 -2.363711e+00 -3.011413e+00 -1.982534e+01 Atom coordinates: 345 C -1.933884e+00 6.763345e+00 -2.667633e+01 -1.023367e+00 3.579008e+00 -1.411651e+01 Atom coordinates: 346 C -4.329927e+00 5.515464e+00 -2.655131e+01 -2.291299e+00 2.918658e+00 -1.405035e+01 Atom coordinates: 347 C -5.350239e+00 4.472752e+00 -2.878760e+01 -2.831224e+00 2.366879e+00 -1.523374e+01 Atom coordinates: 348 C -6.638499e+00 2.130484e+00 -2.865419e+01 -3.512942e+00 1.127404e+00 -1.516314e+01 Atom coordinates: 349 C -6.894190e+00 6.743070e-01 -3.092347e+01 -3.648248e+00 3.568279e-01 -1.636399e+01 Atom coordinates: 350 C -6.663639e+00 -1.957420e+00 -3.078311e+01 -3.526246e+00 -1.035822e+00 -1.628972e+01 Atom coordinates: 351 C -6.125970e+00 -3.318832e+00 -3.304998e+01 -3.241724e+00 -1.756250e+00 -1.748929e+01 Atom coordinates: 352 C -6.622169e+00 -2.223146e+00 -3.542159e+01 -3.504301e+00 -1.176438e+00 -1.874430e+01 Atom coordinates: 353 C -6.119665e+00 -3.731229e+00 -3.760733e+01 -3.238387e+00 -1.974481e+00 -1.990094e+01 Atom coordinates: 354 C -2.145654e+00 6.625602e+00 -3.132722e+01 -1.135431e+00 3.506117e+00 -1.657765e+01 Atom coordinates: 355 C -4.450013e+00 5.324967e+00 -3.120171e+01 -2.354845e+00 2.817851e+00 -1.651123e+01 Atom coordinates: 356 C -5.452302e+00 4.281815e+00 -3.346908e+01 -2.885234e+00 2.265839e+00 -1.771108e+01 Atom coordinates: 357 C -6.672797e+00 1.869004e+00 -3.333287e+01 -3.531092e+00 9.890345e-01 -1.763899e+01 Atom coordinates: 358 C -6.952796e+00 4.495482e-01 -3.556073e+01 -3.679261e+00 2.378906e-01 -1.881793e+01 Atom coordinates: 359 C -6.919217e+00 1.807998e+00 -3.790356e+01 -3.661492e+00 9.567514e-01 -2.005770e+01 Atom coordinates: 360 C -2.338384e+00 6.567371e+00 -3.596699e+01 -1.237420e+00 3.475303e+00 -1.903291e+01 Atom coordinates: 361 C -1.059871e+00 7.102249e+00 -3.830983e+01 -5.608595e-01 3.758348e+00 -2.027269e+01 Atom coordinates: 362 C -4.629358e+00 5.177684e+00 -3.584140e+01 -2.449750e+00 2.739912e+00 -1.896645e+01 Atom coordinates: 363 C -5.806792e+00 4.111959e+00 -3.803727e+01 -3.072822e+00 2.175955e+00 -2.012846e+01 Atom coordinates: 364 C -1.536033e+00 7.070091e+00 3.842358e+01 -8.128334e-01 3.741331e+00 2.033288e+01 Atom coordinates: 365 C 1.492216e+00 7.080703e+00 -3.842344e+01 7.896467e-01 3.746947e+00 -2.033281e+01 Atom coordinates: 366 H 2.132793e+00 7.450997e+00 3.998246e+01 1.128625e+00 3.942898e+00 2.115780e+01 Atom coordinates: 367 H 7.690968e+00 9.753070e-01 3.957129e+01 4.069885e+00 5.161102e-01 2.094022e+01 Atom coordinates: 368 H 5.652255e+00 5.145389e+00 3.981246e+01 2.991044e+00 2.722823e+00 2.106784e+01 Atom coordinates: 369 H 4.003076e+00 -6.719586e+00 3.913658e+01 2.118336e+00 -3.555852e+00 2.071019e+01 Atom coordinates: 370 H 6.978869e+00 -3.165196e+00 3.939285e+01 3.693058e+00 -1.674950e+00 2.084580e+01 Atom coordinates: 371 H -4.508408e+00 -6.605442e+00 3.867589e+01 -2.385747e+00 -3.495449e+00 2.046640e+01 Atom coordinates: 372 H -3.164102e-02 -7.786149e+00 3.894345e+01 -1.674370e-02 -4.120253e+00 2.060798e+01 Atom coordinates: 373 H -8.035668e+00 1.113263e+00 3.823121e+01 -4.252292e+00 5.891135e-01 2.023108e+01 Atom coordinates: 374 H -7.223786e+00 -3.446224e+00 3.847512e+01 -3.822663e+00 -1.823663e+00 2.036016e+01 Atom coordinates: 375 H -6.040786e+00 4.650564e+00 3.813388e+01 -3.196646e+00 2.460972e+00 2.017958e+01 Atom coordinates: 376 H 6.012263e+00 4.689912e+00 -3.813382e+01 3.181553e+00 2.481795e+00 -2.017955e+01 Atom coordinates: 377 H 8.026130e+00 1.164217e+00 -3.823160e+01 4.247245e+00 6.160773e-01 -2.023129e+01 Atom coordinates: 378 H 7.243029e+00 -3.400323e+00 -3.847582e+01 3.832846e+00 -1.799373e+00 -2.036052e+01 Atom coordinates: 379 H 4.549279e+00 -6.578061e+00 -3.867562e+01 2.407374e+00 -3.480960e+00 -2.046626e+01 Atom coordinates: 380 H 8.064129e-02 -7.788688e+00 -3.894262e+01 4.267353e-02 -4.121596e+00 -2.060755e+01 Atom coordinates: 381 H -3.962163e+00 -6.746588e+00 -3.913634e+01 -2.096686e+00 -3.570141e+00 -2.071006e+01 Atom coordinates: 382 H -6.956852e+00 -3.208189e+00 -3.939320e+01 -3.681407e+00 -1.697700e+00 -2.084598e+01 Atom coordinates: 383 H -7.693721e+00 9.254664e-01 -3.957184e+01 -4.071342e+00 4.897357e-01 -2.094052e+01 Atom coordinates: 384 H -2.178879e+00 7.435792e+00 -3.998284e+01 -1.153013e+00 3.934851e+00 -2.115801e+01 Atom coordinates: 385 H -5.681562e+00 5.108337e+00 -3.981317e+01 -3.006553e+00 2.703215e+00 -2.106822e+01 Atom coordinates: 386 H -2.532740e+00 7.376850e+00 4.017463e+01 -1.340268e+00 3.903661e+00 2.125950e+01 Atom coordinates: 387 H 2.487091e+00 7.394529e+00 -4.017453e+01 1.316112e+00 3.913016e+00 -2.125945e+01 Atom coordinates: 388 C 5.326875e+00 1.240795e+01 -1.359682e+01 2.818861e+00 6.566006e+00 -7.195125e+00 Atom coordinates: 389 C 4.586498e+00 1.273513e+01 -1.113792e+01 2.427070e+00 6.739141e+00 -5.893936e+00 Atom coordinates: 390 C 6.400453e+00 1.188321e+01 -9.351509e+00 3.386974e+00 6.288321e+00 -4.948605e+00 Atom coordinates: 391 C 8.379737e+00 1.061877e+01 -1.044546e+01 4.434366e+00 5.619212e+00 -5.527497e+00 Atom coordinates: 392 S 8.210769e+00 1.076328e+01 -1.376579e+01 4.344951e+00 5.695682e+00 -7.284545e+00 Atom coordinates: 393 H 2.766111e+00 1.343853e+01 -1.056961e+01 1.463763e+00 7.111366e+00 -5.593199e+00 Atom coordinates: 394 H 6.124749e+00 1.207822e+01 -7.350248e+00 3.241077e+00 6.391520e+00 -3.889583e+00 Atom coordinates: 395 C -5.347820e+00 1.239045e+01 -2.338766e+01 -2.829945e+00 6.556745e+00 -1.237622e+01 Atom coordinates: 396 C -6.118669e+00 1.206518e+01 -2.095964e+01 -3.237860e+00 6.384619e+00 -1.109137e+01 Atom coordinates: 397 C -4.255493e+00 1.280072e+01 -1.915726e+01 -2.251910e+00 6.773847e+00 -1.013759e+01 Atom coordinates: 398 C -1.978978e+00 1.337789e+01 -2.024991e+01 -1.047230e+00 7.079272e+00 -1.071579e+01 Atom coordinates: 399 S -2.219270e+00 1.334896e+01 -2.357645e+01 -1.174387e+00 7.063966e+00 -1.247612e+01 Atom coordinates: 400 H -6.434055e+00 1.197585e+01 -2.504016e+01 -3.404755e+00 6.337349e+00 -1.325068e+01 Atom coordinates: 401 H -7.884673e+00 1.122938e+01 -2.041741e+01 -4.172389e+00 5.942331e+00 -1.080443e+01 Atom coordinates: 402 H -4.592961e+00 1.273531e+01 -1.715876e+01 -2.430490e+00 6.739234e+00 -9.080025e+00 Atom coordinates: 403 C 1.268583e+01 4.635404e+00 -3.794173e+00 6.713054e+00 2.452950e+00 -2.007790e+00 Atom coordinates: 404 C 1.241672e+01 5.398728e+00 -1.335077e+00 6.570644e+00 2.856884e+00 -7.064924e-01 Atom coordinates: 405 C 1.303980e+01 3.493799e+00 4.510268e-01 6.900367e+00 1.848839e+00 2.386731e-01 Atom coordinates: 406 C 1.347740e+01 1.186288e+00 -6.425247e-01 7.131932e+00 6.277567e-01 -3.400094e-01 Atom coordinates: 407 S 1.346661e+01 1.408644e+00 -3.963023e+00 7.126225e+00 7.454224e-01 -2.097141e+00 Atom coordinates: 408 H 1.168057e+01 7.205354e+00 -7.664249e-01 6.181089e+00 3.812909e+00 -4.055746e-01 Atom coordinates: 409 H 1.299262e+01 3.828498e+00 2.452271e+00 6.875396e+00 2.025954e+00 1.297686e+00 Atom coordinates: 410 C 3.885391e-01 1.351823e+01 -1.896249e+01 2.056060e-01 7.153541e+00 -1.003452e+01 Atom coordinates: 411 C 2.717003e+00 1.322012e+01 -2.005654e+01 1.437776e+00 6.995787e+00 -1.061346e+01 Atom coordinates: 412 C 4.655502e+00 1.271109e+01 -1.826991e+01 2.463585e+00 6.726420e+00 -9.668020e+00 Atom coordinates: 413 C 3.877521e+00 1.293379e+01 -1.581121e+01 2.051896e+00 6.844266e+00 -8.366930e+00 Atom coordinates: 414 S 6.099275e-01 1.351966e+01 -1.564253e+01 3.227597e-01 7.154295e+00 -8.277670e+00 Atom coordinates: 415 H 3.053240e+00 1.319379e+01 -2.205768e+01 1.615705e+00 6.981854e+00 -1.167242e+01 Atom coordinates: 416 H 6.502684e+00 1.208339e+01 -1.883879e+01 3.441072e+00 6.394252e+00 -9.969058e+00 Atom coordinates: 417 C 1.010658e+01 8.992353e+00 -9.159897e+00 5.348171e+00 4.758548e+00 -4.847209e+00 Atom coordinates: 418 C 1.148752e+01 7.092691e+00 -1.025349e+01 6.078934e+00 3.753291e+00 -5.425914e+00 Atom coordinates: 419 C 1.244626e+01 5.332533e+00 -8.467356e+00 6.586276e+00 2.821855e+00 -4.480732e+00 Atom coordinates: 420 C 1.207492e+01 6.051670e+00 -6.008333e+00 6.389772e+00 3.202406e+00 -3.179473e+00 Atom coordinates: 421 S 1.025968e+01 8.831846e+00 -5.839500e+00 5.429189e+00 4.673612e+00 -3.090130e+00 Atom coordinates: 422 H 1.169829e+01 6.829018e+00 -1.225486e+01 6.190470e+00 3.613760e+00 -6.484994e+00 Atom coordinates: 423 H 1.325704e+01 3.558469e+00 -9.036122e+00 7.015323e+00 1.883061e+00 -4.781709e+00 Atom coordinates: 424 C 1.347831e+01 -1.186488e+00 6.425304e-01 7.132414e+00 -6.278625e-01 3.400124e-01 Atom coordinates: 425 C 1.304180e+01 -3.494444e+00 -4.511747e-01 6.901421e+00 -1.849180e+00 -2.387513e-01 Atom coordinates: 426 C 1.241796e+01 -5.399194e+00 1.334755e+00 6.571301e+00 -2.857130e+00 7.063219e-01 Atom coordinates: 427 C 1.268626e+01 -4.635978e+00 3.793891e+00 6.713278e+00 -2.453254e+00 2.007641e+00 Atom coordinates: 428 S 1.346671e+01 -1.408409e+00 3.962880e+00 7.126277e+00 -7.452980e-01 2.097066e+00 Atom coordinates: 429 H 1.299587e+01 -3.828825e+00 -2.452525e+00 6.877118e+00 -2.026127e+00 -1.297820e+00 Atom coordinates: 430 H 1.168229e+01 -7.205783e+00 7.660394e-01 6.182003e+00 -3.813136e+00 4.053706e-01 Atom coordinates: 431 S -2.218461e+00 -1.334921e+01 2.357686e+01 -1.173959e+00 -7.064095e+00 1.247633e+01 Atom coordinates: 432 C -5.347634e+00 -1.239186e+01 2.338854e+01 -2.829846e+00 -6.557492e+00 1.237668e+01 Atom coordinates: 433 C -6.118694e+00 -1.206592e+01 2.096081e+01 -3.237873e+00 -6.385009e+00 1.109198e+01 Atom coordinates: 434 C -1.978612e+00 -1.337684e+01 2.025017e+01 -1.047037e+00 -7.078720e+00 1.071593e+01 Atom coordinates: 435 C 2.717319e+00 -1.322073e+01 2.005636e+01 1.437943e+00 -6.996107e+00 1.061337e+01 Atom coordinates: 436 C -4.255542e+00 -1.280130e+01 1.915794e+01 -2.251936e+00 -6.774154e+00 1.013795e+01 Atom coordinates: 437 C 3.885333e-01 -1.351885e+01 1.896258e+01 2.056030e-01 -7.153867e+00 1.003456e+01 Atom coordinates: 438 C 4.655599e+00 -1.271086e+01 1.826989e+01 2.463637e+00 -6.726298e+00 9.668010e+00 Atom coordinates: 439 H 3.052910e+00 -1.319416e+01 2.205756e+01 1.615530e+00 -6.982048e+00 1.167236e+01 Atom coordinates: 440 H -7.883988e+00 -1.122803e+01 2.041892e+01 -4.172027e+00 -5.941619e+00 1.080523e+01 Atom coordinates: 441 S 6.094827e-01 -1.352011e+01 1.564253e+01 3.225243e-01 -7.154533e+00 8.277672e+00 Atom coordinates: 442 C 3.877727e+00 -1.293405e+01 1.581105e+01 2.052005e+00 -6.844404e+00 8.366850e+00 Atom coordinates: 443 H 6.503162e+00 -1.208441e+01 1.883877e+01 3.441325e+00 -6.394794e+00 9.969046e+00 Atom coordinates: 444 H -4.592916e+00 -1.273303e+01 1.715928e+01 -2.430466e+00 -6.738031e+00 9.080298e+00 Atom coordinates: 445 S 8.210929e+00 -1.076437e+01 1.376554e+01 4.345036e+00 -5.696257e+00 7.284412e+00 Atom coordinates: 446 C 5.326711e+00 -1.240733e+01 1.359678e+01 2.818774e+00 -6.565674e+00 7.195104e+00 Atom coordinates: 447 C 4.586475e+00 -1.273500e+01 1.113768e+01 2.427058e+00 -6.739074e+00 5.893808e+00 Atom coordinates: 448 C 8.380069e+00 -1.061958e+01 1.044511e+01 4.434542e+00 -5.619640e+00 5.527312e+00 Atom coordinates: 449 C 1.148776e+01 -7.092957e+00 1.025329e+01 6.079059e+00 -3.753431e+00 5.425808e+00 Atom coordinates: 450 C 6.399816e+00 -1.188252e+01 9.351333e+00 3.386637e+00 -6.287960e+00 4.948512e+00 Atom coordinates: 451 C 1.010739e+01 -8.993295e+00 9.159626e+00 5.348601e+00 -4.759047e+00 4.847065e+00 Atom coordinates: 452 C 1.244654e+01 -5.333221e+00 8.467209e+00 6.586423e+00 -2.822219e+00 4.480654e+00 Atom coordinates: 453 H 1.170057e+01 -6.830637e+00 1.225448e+01 6.191677e+00 -3.614617e+00 6.484792e+00 Atom coordinates: 454 H 2.765607e+00 -1.343728e+01 1.056927e+01 1.463496e+00 -7.110705e+00 5.593018e+00 Atom coordinates: 455 S 1.026085e+01 -8.832734e+00 5.839382e+00 5.429807e+00 -4.674082e+00 3.090068e+00 Atom coordinates: 456 C 1.207482e+01 -6.051865e+00 6.008093e+00 6.389717e+00 -3.202509e+00 3.179346e+00 Atom coordinates: 457 H 1.325722e+01 -3.559235e+00 9.035761e+00 7.015418e+00 -1.883466e+00 4.781519e+00 Atom coordinates: 458 H 6.123831e+00 -1.207805e+01 7.350227e+00 3.240592e+00 -6.391431e+00 3.889573e+00 Atom coordinates: 459 H -6.431888e+00 -1.197336e+01 2.504157e+01 -3.403608e+00 -6.336029e+00 1.325143e+01 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Mass: 9.232687e-01 -1.340903e-05 -1.219208e-07 4.885727e-01 -7.095752e-06 -6.451773e-08 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Core: 9.232899e-01 -1.327036e-05 -1.219683e-07 4.885839e-01 -7.022369e-06 -6.454285e-08 | i-th | occ/unocc | e[a.u.] | e[eV] | Energy of MO: 0 occ -1.744384e+00 -4.746748e+01 Energy of MO: 1 occ -1.733225e+00 -4.716383e+01 Energy of MO: 2 occ -1.716344e+00 -4.670448e+01 Energy of MO: 3 occ -1.694316e+00 -4.610506e+01 Energy of MO: 4 occ -1.694097e+00 -4.609911e+01 Energy of MO: 5 occ -1.693306e+00 -4.607756e+01 Energy of MO: 6 occ -1.683811e+00 -4.581918e+01 Energy of MO: 7 occ -1.683073e+00 -4.579912e+01 Energy of MO: 8 occ -1.667754e+00 -4.538227e+01 Energy of MO: 9 occ -1.667191e+00 -4.536694e+01 Energy of MO: 10 occ -1.664755e+00 -4.530066e+01 Energy of MO: 11 occ -1.646289e+00 -4.479815e+01 Energy of MO: 12 occ -1.645150e+00 -4.476716e+01 Energy of MO: 13 occ -1.631171e+00 -4.438677e+01 Energy of MO: 14 occ -1.619522e+00 -4.406978e+01 Energy of MO: 15 occ -1.617523e+00 -4.401538e+01 Energy of MO: 16 occ -1.593235e+00 -4.335447e+01 Energy of MO: 17 occ -1.587815e+00 -4.320699e+01 Energy of MO: 18 occ -1.584420e+00 -4.311461e+01 Energy of MO: 19 occ -1.561336e+00 -4.248646e+01 Energy of MO: 20 occ -1.561236e+00 -4.248374e+01 Energy of MO: 21 occ -1.552657e+00 -4.225028e+01 Energy of MO: 22 occ -1.552296e+00 -4.224046e+01 Energy of MO: 23 occ -1.551840e+00 -4.222806e+01 Energy of MO: 24 occ -1.551078e+00 -4.220731e+01 Energy of MO: 25 occ -1.545702e+00 -4.206102e+01 Energy of MO: 26 occ -1.538491e+00 -4.186481e+01 Energy of MO: 27 occ -1.537396e+00 -4.183502e+01 Energy of MO: 28 occ -1.520150e+00 -4.136572e+01 Energy of MO: 29 occ -1.519642e+00 -4.135188e+01 Energy of MO: 30 occ -1.510950e+00 -4.111537e+01 Energy of MO: 31 occ -1.510468e+00 -4.110226e+01 Energy of MO: 32 occ -1.503169e+00 -4.090364e+01 Energy of MO: 33 occ -1.499836e+00 -4.081295e+01 Energy of MO: 34 occ -1.495731e+00 -4.070125e+01 Energy of MO: 35 occ -1.490865e+00 -4.056883e+01 Energy of MO: 36 occ -1.489299e+00 -4.052622e+01 Energy of MO: 37 occ -1.478660e+00 -4.023671e+01 Energy of MO: 38 occ -1.472773e+00 -4.007653e+01 Energy of MO: 39 occ -1.469374e+00 -3.998401e+01 Energy of MO: 40 occ -1.466369e+00 -3.990224e+01 Energy of MO: 41 occ -1.465480e+00 -3.987807e+01 Energy of MO: 42 occ -1.461108e+00 -3.975910e+01 Energy of MO: 43 occ -1.453766e+00 -3.955930e+01 Energy of MO: 44 occ -1.446286e+00 -3.935577e+01 Energy of MO: 45 occ -1.437864e+00 -3.912659e+01 Energy of MO: 46 occ -1.435804e+00 -3.907052e+01 Energy of MO: 47 occ -1.424206e+00 -3.875492e+01 Energy of MO: 48 occ -1.421363e+00 -3.867756e+01 Energy of MO: 49 occ -1.418978e+00 -3.861266e+01 Energy of MO: 50 occ -1.405659e+00 -3.825023e+01 Energy of MO: 51 occ -1.402767e+00 -3.817155e+01 Energy of MO: 52 occ -1.400745e+00 -3.811652e+01 Energy of MO: 53 occ -1.397235e+00 -3.802102e+01 Energy of MO: 54 occ -1.381622e+00 -3.759614e+01 Energy of MO: 55 occ -1.381141e+00 -3.758305e+01 Energy of MO: 56 occ -1.378822e+00 -3.751996e+01 Energy of MO: 57 occ -1.374790e+00 -3.741025e+01 Energy of MO: 58 occ -1.374352e+00 -3.739832e+01 Energy of MO: 59 occ -1.370938e+00 -3.730542e+01 Energy of MO: 60 occ -1.368878e+00 -3.724936e+01 Energy of MO: 61 occ -1.365502e+00 -3.715751e+01 Energy of MO: 62 occ -1.363878e+00 -3.711331e+01 Energy of MO: 63 occ -1.363766e+00 -3.711025e+01 Energy of MO: 64 occ -1.362194e+00 -3.706749e+01 Energy of MO: 65 occ -1.351771e+00 -3.678385e+01 Energy of MO: 66 occ -1.349548e+00 -3.672336e+01 Energy of MO: 67 occ -1.348841e+00 -3.670412e+01 Energy of MO: 68 occ -1.346189e+00 -3.663195e+01 Energy of MO: 69 occ -1.335260e+00 -3.633458e+01 Energy of MO: 70 occ -1.332611e+00 -3.626249e+01 Energy of MO: 71 occ -1.330600e+00 -3.620775e+01 Energy of MO: 72 occ -1.326638e+00 -3.609995e+01 Energy of MO: 73 occ -1.319758e+00 -3.591273e+01 Energy of MO: 74 occ -1.319434e+00 -3.590391e+01 Energy of MO: 75 occ -1.319047e+00 -3.589339e+01 Energy of MO: 76 occ -1.309305e+00 -3.562830e+01 Energy of MO: 77 occ -1.308742e+00 -3.561296e+01 Energy of MO: 78 occ -1.301763e+00 -3.542307e+01 Energy of MO: 79 occ -1.284462e+00 -3.495227e+01 Energy of MO: 80 occ -1.282235e+00 -3.489166e+01 Energy of MO: 81 occ -1.280267e+00 -3.483811e+01 Energy of MO: 82 occ -1.279067e+00 -3.480545e+01 Energy of MO: 83 occ -1.272902e+00 -3.463770e+01 Energy of MO: 84 occ -1.271198e+00 -3.459134e+01 Energy of MO: 85 occ -1.258016e+00 -3.423262e+01 Energy of MO: 86 occ -1.254025e+00 -3.412402e+01 Energy of MO: 87 occ -1.248229e+00 -3.396631e+01 Energy of MO: 88 occ -1.239046e+00 -3.371642e+01 Energy of MO: 89 occ -1.236710e+00 -3.365287e+01 Energy of MO: 90 occ -1.225549e+00 -3.334915e+01 Energy of MO: 91 occ -1.224249e+00 -3.331378e+01 Energy of MO: 92 occ -1.223161e+00 -3.328417e+01 Energy of MO: 93 occ -1.219499e+00 -3.318453e+01 Energy of MO: 94 occ -1.205117e+00 -3.279315e+01 Energy of MO: 95 occ -1.201582e+00 -3.269698e+01 Energy of MO: 96 occ -1.196520e+00 -3.255921e+01 Energy of MO: 97 occ -1.196358e+00 -3.255481e+01 Energy of MO: 98 occ -1.193386e+00 -3.247394e+01 Energy of MO: 99 occ -1.191613e+00 -3.242569e+01 Energy of MO: 100 occ -1.190518e+00 -3.239592e+01 Energy of MO: 101 occ -1.190133e+00 -3.238543e+01 Energy of MO: 102 occ -1.188612e+00 -3.234404e+01 Energy of MO: 103 occ -1.183963e+00 -3.221754e+01 Energy of MO: 104 occ -1.182150e+00 -3.216819e+01 Energy of MO: 105 occ -1.181297e+00 -3.214499e+01 Energy of MO: 106 occ -1.178274e+00 -3.206272e+01 Energy of MO: 107 occ -1.175122e+00 -3.197696e+01 Energy of MO: 108 occ -1.169875e+00 -3.183417e+01 Energy of MO: 109 occ -1.168433e+00 -3.179494e+01 Energy of MO: 110 occ -1.166108e+00 -3.173166e+01 Energy of MO: 111 occ -1.161952e+00 -3.161858e+01 Energy of MO: 112 occ -1.159933e+00 -3.156364e+01 Energy of MO: 113 occ -1.157939e+00 -3.150937e+01 Energy of MO: 114 occ -1.156690e+00 -3.147539e+01 Energy of MO: 115 occ -1.153423e+00 -3.138650e+01 Energy of MO: 116 occ -1.142907e+00 -3.110032e+01 Energy of MO: 117 occ -1.141885e+00 -3.107253e+01 Energy of MO: 118 occ -1.138880e+00 -3.099075e+01 Energy of MO: 119 occ -1.137814e+00 -3.096174e+01 Energy of MO: 120 occ -1.134932e+00 -3.088332e+01 Energy of MO: 121 occ -1.130135e+00 -3.075279e+01 Energy of MO: 122 occ -1.128875e+00 -3.071850e+01 Energy of MO: 123 occ -1.125059e+00 -3.061465e+01 Energy of MO: 124 occ -1.120017e+00 -3.047745e+01 Energy of MO: 125 occ -1.117296e+00 -3.040343e+01 Energy of MO: 126 occ -1.116684e+00 -3.038675e+01 Energy of MO: 127 occ -1.112992e+00 -3.028629e+01 Energy of MO: 128 occ -1.102898e+00 -3.001162e+01 Energy of MO: 129 occ -1.102675e+00 -3.000556e+01 Energy of MO: 130 occ -1.101227e+00 -2.996616e+01 Energy of MO: 131 occ -1.096585e+00 -2.983984e+01 Energy of MO: 132 occ -1.092394e+00 -2.972579e+01 Energy of MO: 133 occ -1.086967e+00 -2.957811e+01 Energy of MO: 134 occ -1.082622e+00 -2.945988e+01 Energy of MO: 135 occ -1.081903e+00 -2.944032e+01 Energy of MO: 136 occ -1.080110e+00 -2.939151e+01 Energy of MO: 137 occ -1.076267e+00 -2.928695e+01 Energy of MO: 138 occ -1.075329e+00 -2.926143e+01 Energy of MO: 139 occ -1.069809e+00 -2.911123e+01 Energy of MO: 140 occ -1.067993e+00 -2.906180e+01 Energy of MO: 141 occ -1.057445e+00 -2.877477e+01 Energy of MO: 142 occ -1.053218e+00 -2.865974e+01 Energy of MO: 143 occ -1.050030e+00 -2.857300e+01 Energy of MO: 144 occ -1.049361e+00 -2.855481e+01 Energy of MO: 145 occ -1.046915e+00 -2.848822e+01 Energy of MO: 146 occ -1.046891e+00 -2.848757e+01 Energy of MO: 147 occ -1.038956e+00 -2.827166e+01 Energy of MO: 148 occ -1.037860e+00 -2.824185e+01 Energy of MO: 149 occ -1.037450e+00 -2.823067e+01 Energy of MO: 150 occ -1.029153e+00 -2.800490e+01 Energy of MO: 151 occ -1.026436e+00 -2.793096e+01 Energy of MO: 152 occ -1.025988e+00 -2.791879e+01 Energy of MO: 153 occ -1.022199e+00 -2.781568e+01 Energy of MO: 154 occ -1.021726e+00 -2.780280e+01 Energy of MO: 155 occ -1.021479e+00 -2.779608e+01 Energy of MO: 156 occ -1.021016e+00 -2.778349e+01 Energy of MO: 157 occ -1.016213e+00 -2.765279e+01 Energy of MO: 158 occ -1.015415e+00 -2.763107e+01 Energy of MO: 159 occ -1.015221e+00 -2.762579e+01 Energy of MO: 160 occ -1.013200e+00 -2.757081e+01 Energy of MO: 161 occ -1.012716e+00 -2.755763e+01 Energy of MO: 162 occ -1.011532e+00 -2.752542e+01 Energy of MO: 163 occ -1.008842e+00 -2.745222e+01 Energy of MO: 164 occ -1.007145e+00 -2.740603e+01 Energy of MO: 165 occ -1.006369e+00 -2.738490e+01 Energy of MO: 166 occ -1.002051e+00 -2.726741e+01 Energy of MO: 167 occ -9.983225e-01 -2.716596e+01 Energy of MO: 168 occ -9.967835e-01 -2.712408e+01 Energy of MO: 169 occ -9.963335e-01 -2.711183e+01 Energy of MO: 170 occ -9.921444e-01 -2.699784e+01 Energy of MO: 171 occ -9.904397e-01 -2.695145e+01 Energy of MO: 172 occ -9.902519e-01 -2.694634e+01 Energy of MO: 173 occ -9.891294e-01 -2.691579e+01 Energy of MO: 174 occ -9.870916e-01 -2.686034e+01 Energy of MO: 175 occ -9.841292e-01 -2.677973e+01 Energy of MO: 176 occ -9.836780e-01 -2.676745e+01 Energy of MO: 177 occ -9.829878e-01 -2.674867e+01 Energy of MO: 178 occ -9.818603e-01 -2.671799e+01 Energy of MO: 179 occ -9.813619e-01 -2.670443e+01 Energy of MO: 180 occ -9.803967e-01 -2.667817e+01 Energy of MO: 181 occ -9.752978e-01 -2.653942e+01 Energy of MO: 182 occ -9.739589e-01 -2.650298e+01 Energy of MO: 183 occ -9.738508e-01 -2.650004e+01 Energy of MO: 184 occ -9.719996e-01 -2.644967e+01 Energy of MO: 185 occ -9.711283e-01 -2.642596e+01 Energy of MO: 186 occ -9.702539e-01 -2.640216e+01 Energy of MO: 187 occ -9.630239e-01 -2.620542e+01 Energy of MO: 188 occ -9.624993e-01 -2.619115e+01 Energy of MO: 189 occ -9.615152e-01 -2.616437e+01 Energy of MO: 190 occ -9.611740e-01 -2.615508e+01 Energy of MO: 191 occ -9.575493e-01 -2.605645e+01 Energy of MO: 192 occ -9.554658e-01 -2.599976e+01 Energy of MO: 193 occ -9.540883e-01 -2.596227e+01 Energy of MO: 194 occ -9.525808e-01 -2.592125e+01 Energy of MO: 195 occ -9.507936e-01 -2.587262e+01 Energy of MO: 196 occ -9.478788e-01 -2.579330e+01 Energy of MO: 197 occ -9.466926e-01 -2.576102e+01 Energy of MO: 198 occ -9.378173e-01 -2.551951e+01 Energy of MO: 199 occ -9.372731e-01 -2.550470e+01 Energy of MO: 200 occ -9.363138e-01 -2.547860e+01 Energy of MO: 201 occ -9.265170e-01 -2.521201e+01 Energy of MO: 202 occ -9.243590e-01 -2.515329e+01 Energy of MO: 203 occ -9.180471e-01 -2.498153e+01 Energy of MO: 204 occ -9.161627e-01 -2.493026e+01 Energy of MO: 205 occ -9.157257e-01 -2.491836e+01 Energy of MO: 206 occ -9.139660e-01 -2.487048e+01 Energy of MO: 207 occ -9.129639e-01 -2.484321e+01 Energy of MO: 208 occ -9.107251e-01 -2.478229e+01 Energy of MO: 209 occ -9.053389e-01 -2.463572e+01 Energy of MO: 210 occ -9.052098e-01 -2.463221e+01 Energy of MO: 211 occ -8.997934e-01 -2.448482e+01 Energy of MO: 212 occ -8.987104e-01 -2.445535e+01 Energy of MO: 213 occ -8.982195e-01 -2.444199e+01 Energy of MO: 214 occ -8.905659e-01 -2.423372e+01 Energy of MO: 215 occ -8.894563e-01 -2.420353e+01 Energy of MO: 216 occ -8.888740e-01 -2.418769e+01 Energy of MO: 217 occ -8.881037e-01 -2.416673e+01 Energy of MO: 218 occ -8.867920e-01 -2.413103e+01 Energy of MO: 219 occ -8.847898e-01 -2.407655e+01 Energy of MO: 220 occ -8.845054e-01 -2.406881e+01 Energy of MO: 221 occ -8.833790e-01 -2.403816e+01 Energy of MO: 222 occ -8.830136e-01 -2.402822e+01 Energy of MO: 223 occ -8.715394e-01 -2.371598e+01 Energy of MO: 224 occ -8.708963e-01 -2.369848e+01 Energy of MO: 225 occ -8.668011e-01 -2.358705e+01 Energy of MO: 226 occ -8.667623e-01 -2.358599e+01 Energy of MO: 227 occ -8.636090e-01 -2.350018e+01 Energy of MO: 228 occ -8.633906e-01 -2.349424e+01 Energy of MO: 229 occ -8.613176e-01 -2.343783e+01 Energy of MO: 230 occ -8.598366e-01 -2.339753e+01 Energy of MO: 231 occ -8.595441e-01 -2.338957e+01 Energy of MO: 232 occ -8.592336e-01 -2.338112e+01 Energy of MO: 233 occ -8.579294e-01 -2.334563e+01 Energy of MO: 234 occ -8.569501e-01 -2.331898e+01 Energy of MO: 235 occ -8.567922e-01 -2.331469e+01 Energy of MO: 236 occ -8.530466e-01 -2.321277e+01 Energy of MO: 237 occ -8.526642e-01 -2.320236e+01 Energy of MO: 238 occ -8.513907e-01 -2.316771e+01 Energy of MO: 239 occ -8.502434e-01 -2.313649e+01 Energy of MO: 240 occ -8.488254e-01 -2.309790e+01 Energy of MO: 241 occ -8.469916e-01 -2.304800e+01 Energy of MO: 242 occ -8.440335e-01 -2.296750e+01 Energy of MO: 243 occ -8.433451e-01 -2.294877e+01 Energy of MO: 244 occ -8.413327e-01 -2.289401e+01 Energy of MO: 245 occ -8.406230e-01 -2.287470e+01 Energy of MO: 246 occ -8.394870e-01 -2.284379e+01 Energy of MO: 247 occ -8.393113e-01 -2.283900e+01 Energy of MO: 248 occ -8.372825e-01 -2.278380e+01 Energy of MO: 249 occ -8.354669e-01 -2.273439e+01 Energy of MO: 250 occ -8.315702e-01 -2.262836e+01 Energy of MO: 251 occ -8.300000e-01 -2.258563e+01 Energy of MO: 252 occ -8.299365e-01 -2.258390e+01 Energy of MO: 253 occ -8.292809e-01 -2.256606e+01 Energy of MO: 254 occ -8.281820e-01 -2.253616e+01 Energy of MO: 255 occ -8.260328e-01 -2.247768e+01 Energy of MO: 256 occ -8.259072e-01 -2.247426e+01 Energy of MO: 257 occ -8.255988e-01 -2.246587e+01 Energy of MO: 258 occ -8.215624e-01 -2.235603e+01 Energy of MO: 259 occ -8.176265e-01 -2.224893e+01 Energy of MO: 260 occ -8.164953e-01 -2.221815e+01 Energy of MO: 261 occ -8.156100e-01 -2.219405e+01 Energy of MO: 262 occ -8.136182e-01 -2.213985e+01 Energy of MO: 263 occ -8.112052e-01 -2.207419e+01 Energy of MO: 264 occ -8.106645e-01 -2.205948e+01 Energy of MO: 265 occ -8.073172e-01 -2.196840e+01 Energy of MO: 266 occ -8.070931e-01 -2.196230e+01 Energy of MO: 267 occ -8.044107e-01 -2.188931e+01 Energy of MO: 268 occ -8.043264e-01 -2.188701e+01 Energy of MO: 269 occ -7.990384e-01 -2.174312e+01 Energy of MO: 270 occ -7.986550e-01 -2.173268e+01 Energy of MO: 271 occ -7.983024e-01 -2.172309e+01 Energy of MO: 272 occ -7.978318e-01 -2.171028e+01 Energy of MO: 273 occ -7.917157e-01 -2.154385e+01 Energy of MO: 274 occ -7.896875e-01 -2.148866e+01 Energy of MO: 275 occ -7.856741e-01 -2.137945e+01 Energy of MO: 276 occ -7.856012e-01 -2.137747e+01 Energy of MO: 277 occ -7.841902e-01 -2.133907e+01 Energy of MO: 278 occ -7.840641e-01 -2.133564e+01 Energy of MO: 279 occ -7.830171e-01 -2.130715e+01 Energy of MO: 280 occ -7.804250e-01 -2.123661e+01 Energy of MO: 281 occ -7.791220e-01 -2.120116e+01 Energy of MO: 282 occ -7.721193e-01 -2.101060e+01 Energy of MO: 283 occ -7.700931e-01 -2.095547e+01 Energy of MO: 284 occ -7.698395e-01 -2.094857e+01 Energy of MO: 285 occ -7.625422e-01 -2.074999e+01 Energy of MO: 286 occ -7.615681e-01 -2.072349e+01 Energy of MO: 287 occ -7.611445e-01 -2.071196e+01 Energy of MO: 288 occ -7.588899e-01 -2.065061e+01 Energy of MO: 289 occ -7.554013e-01 -2.055568e+01 Energy of MO: 290 occ -7.546380e-01 -2.053491e+01 Energy of MO: 291 occ -7.543693e-01 -2.052760e+01 Energy of MO: 292 occ -7.522731e-01 -2.047056e+01 Energy of MO: 293 occ -7.515340e-01 -2.045044e+01 Energy of MO: 294 occ -7.507617e-01 -2.042943e+01 Energy of MO: 295 occ -7.476074e-01 -2.034360e+01 Energy of MO: 296 occ -7.466552e-01 -2.031768e+01 Energy of MO: 297 occ -7.442671e-01 -2.025270e+01 Energy of MO: 298 occ -7.437807e-01 -2.023946e+01 Energy of MO: 299 occ -7.427816e-01 -2.021228e+01 Energy of MO: 300 occ -7.399787e-01 -2.013601e+01 Energy of MO: 301 occ -7.399476e-01 -2.013516e+01 Energy of MO: 302 occ -7.382930e-01 -2.009014e+01 Energy of MO: 303 occ -7.379852e-01 -2.008176e+01 Energy of MO: 304 occ -7.379712e-01 -2.008138e+01 Energy of MO: 305 occ -7.372618e-01 -2.006208e+01 Energy of MO: 306 occ -7.361094e-01 -2.003072e+01 Energy of MO: 307 occ -7.358177e-01 -2.002278e+01 Energy of MO: 308 occ -7.356490e-01 -2.001819e+01 Energy of MO: 309 occ -7.353519e-01 -2.001010e+01 Energy of MO: 310 occ -7.344786e-01 -1.998634e+01 Energy of MO: 311 occ -7.336454e-01 -1.996367e+01 Energy of MO: 312 occ -7.335731e-01 -1.996170e+01 Energy of MO: 313 occ -7.325605e-01 -1.993415e+01 Energy of MO: 314 occ -7.320898e-01 -1.992134e+01 Energy of MO: 315 occ -7.291728e-01 -1.984196e+01 Energy of MO: 316 occ -7.288795e-01 -1.983398e+01 Energy of MO: 317 occ -7.284091e-01 -1.982118e+01 Energy of MO: 318 occ -7.281972e-01 -1.981541e+01 Energy of MO: 319 occ -7.263306e-01 -1.976462e+01 Energy of MO: 320 occ -7.247193e-01 -1.972077e+01 Energy of MO: 321 occ -7.227182e-01 -1.966632e+01 Energy of MO: 322 occ -7.221835e-01 -1.965177e+01 Energy of MO: 323 occ -7.218669e-01 -1.964315e+01 Energy of MO: 324 occ -7.212244e-01 -1.962567e+01 Energy of MO: 325 occ -7.207716e-01 -1.961335e+01 Energy of MO: 326 occ -7.200156e-01 -1.959278e+01 Energy of MO: 327 occ -7.182661e-01 -1.954517e+01 Energy of MO: 328 occ -7.175202e-01 -1.952487e+01 Energy of MO: 329 occ -7.174770e-01 -1.952370e+01 Energy of MO: 330 occ -7.144272e-01 -1.944071e+01 Energy of MO: 331 occ -7.141406e-01 -1.943291e+01 Energy of MO: 332 occ -7.123546e-01 -1.938431e+01 Energy of MO: 333 occ -7.086387e-01 -1.928319e+01 Energy of MO: 334 occ -7.077567e-01 -1.925919e+01 Energy of MO: 335 occ -7.064047e-01 -1.922240e+01 Energy of MO: 336 occ -7.063300e-01 -1.922037e+01 Energy of MO: 337 occ -7.041424e-01 -1.916084e+01 Energy of MO: 338 occ -7.018073e-01 -1.909730e+01 Energy of MO: 339 occ -6.989646e-01 -1.901995e+01 Energy of MO: 340 occ -6.952208e-01 -1.891807e+01 Energy of MO: 341 occ -6.936136e-01 -1.887434e+01 Energy of MO: 342 occ -6.935473e-01 -1.887253e+01 Energy of MO: 343 occ -6.911394e-01 -1.880701e+01 Energy of MO: 344 occ -6.907600e-01 -1.879669e+01 Energy of MO: 345 occ -6.882162e-01 -1.872747e+01 Energy of MO: 346 occ -6.879222e-01 -1.871947e+01 Energy of MO: 347 occ -6.877756e-01 -1.871547e+01 Energy of MO: 348 occ -6.865347e-01 -1.868171e+01 Energy of MO: 349 occ -6.854043e-01 -1.865095e+01 Energy of MO: 350 occ -6.841253e-01 -1.861615e+01 Energy of MO: 351 occ -6.838834e-01 -1.860956e+01 Energy of MO: 352 occ -6.836382e-01 -1.860289e+01 Energy of MO: 353 occ -6.835110e-01 -1.859943e+01 Energy of MO: 354 occ -6.808053e-01 -1.852580e+01 Energy of MO: 355 occ -6.800943e-01 -1.850646e+01 Energy of MO: 356 occ -6.774403e-01 -1.843424e+01 Energy of MO: 357 occ -6.770000e-01 -1.842226e+01 Energy of MO: 358 occ -6.764523e-01 -1.840735e+01 Energy of MO: 359 occ -6.747185e-01 -1.836017e+01 Energy of MO: 360 occ -6.742947e-01 -1.834864e+01 Energy of MO: 361 occ -6.742542e-01 -1.834754e+01 Energy of MO: 362 occ -6.723109e-01 -1.829466e+01 Energy of MO: 363 occ -6.718733e-01 -1.828275e+01 Energy of MO: 364 occ -6.714737e-01 -1.827188e+01 Energy of MO: 365 occ -6.702670e-01 -1.823904e+01 Energy of MO: 366 occ -6.697006e-01 -1.822363e+01 Energy of MO: 367 occ -6.692391e-01 -1.821107e+01 Energy of MO: 368 occ -6.684089e-01 -1.818848e+01 Energy of MO: 369 occ -6.683523e-01 -1.818694e+01 Energy of MO: 370 occ -6.681810e-01 -1.818228e+01 Energy of MO: 371 occ -6.675751e-01 -1.816579e+01 Energy of MO: 372 occ -6.675288e-01 -1.816453e+01 Energy of MO: 373 occ -6.658812e-01 -1.811969e+01 Energy of MO: 374 occ -6.649252e-01 -1.809368e+01 Energy of MO: 375 occ -6.648145e-01 -1.809067e+01 Energy of MO: 376 occ -6.635959e-01 -1.805751e+01 Energy of MO: 377 occ -6.633156e-01 -1.804988e+01 Energy of MO: 378 occ -6.624111e-01 -1.802527e+01 Energy of MO: 379 occ -6.612602e-01 -1.799395e+01 Energy of MO: 380 occ -6.596660e-01 -1.795057e+01 Energy of MO: 381 occ -6.566261e-01 -1.786785e+01 Energy of MO: 382 occ -6.557163e-01 -1.784309e+01 Energy of MO: 383 occ -6.537797e-01 -1.779039e+01 Energy of MO: 384 occ -6.531441e-01 -1.777310e+01 Energy of MO: 385 occ -6.529966e-01 -1.776908e+01 Energy of MO: 386 occ -6.517198e-01 -1.773434e+01 Energy of MO: 387 occ -6.516563e-01 -1.773261e+01 Energy of MO: 388 occ -6.512567e-01 -1.772174e+01 Energy of MO: 389 occ -6.510160e-01 -1.771519e+01 Energy of MO: 390 occ -6.481848e-01 -1.763815e+01 Energy of MO: 391 occ -6.481255e-01 -1.763653e+01 Energy of MO: 392 occ -6.469133e-01 -1.760355e+01 Energy of MO: 393 occ -6.453101e-01 -1.755992e+01 Energy of MO: 394 occ -6.441812e-01 -1.752920e+01 Energy of MO: 395 occ -6.438101e-01 -1.751911e+01 Energy of MO: 396 occ -6.419169e-01 -1.746759e+01 Energy of MO: 397 occ -6.409990e-01 -1.744261e+01 Energy of MO: 398 occ -6.402416e-01 -1.742200e+01 Energy of MO: 399 occ -6.399271e-01 -1.741344e+01 Energy of MO: 400 occ -6.398880e-01 -1.741238e+01 Energy of MO: 401 occ -6.385408e-01 -1.737572e+01 Energy of MO: 402 occ -6.372436e-01 -1.734042e+01 Energy of MO: 403 occ -6.361369e-01 -1.731030e+01 Energy of MO: 404 occ -6.358816e-01 -1.730336e+01 Energy of MO: 405 occ -6.340182e-01 -1.725265e+01 Energy of MO: 406 occ -6.338921e-01 -1.724922e+01 Energy of MO: 407 occ -6.335951e-01 -1.724114e+01 Energy of MO: 408 occ -6.332205e-01 -1.723094e+01 Energy of MO: 409 occ -6.318897e-01 -1.719473e+01 Energy of MO: 410 occ -6.316350e-01 -1.718780e+01 Energy of MO: 411 occ -6.309490e-01 -1.716913e+01 Energy of MO: 412 occ -6.307747e-01 -1.716439e+01 Energy of MO: 413 occ -6.286713e-01 -1.710715e+01 Energy of MO: 414 occ -6.285941e-01 -1.710505e+01 Energy of MO: 415 occ -6.281886e-01 -1.709402e+01 Energy of MO: 416 occ -6.279041e-01 -1.708628e+01 Energy of MO: 417 occ -6.278414e-01 -1.708457e+01 Energy of MO: 418 occ -6.275708e-01 -1.707721e+01 Energy of MO: 419 occ -6.275396e-01 -1.707636e+01 Energy of MO: 420 occ -6.273552e-01 -1.707134e+01 Energy of MO: 421 occ -6.267273e-01 -1.705425e+01 Energy of MO: 422 occ -6.243000e-01 -1.698820e+01 Energy of MO: 423 occ -6.223749e-01 -1.693582e+01 Energy of MO: 424 occ -6.216112e-01 -1.691504e+01 Energy of MO: 425 occ -6.200288e-01 -1.687198e+01 Energy of MO: 426 occ -6.195681e-01 -1.685944e+01 Energy of MO: 427 occ -6.192384e-01 -1.685047e+01 Energy of MO: 428 occ -6.174543e-01 -1.680192e+01 Energy of MO: 429 occ -6.161612e-01 -1.676673e+01 Energy of MO: 430 occ -6.160416e-01 -1.676348e+01 Energy of MO: 431 occ -6.143932e-01 -1.671862e+01 Energy of MO: 432 occ -6.142839e-01 -1.671565e+01 Energy of MO: 433 occ -6.117356e-01 -1.664631e+01 Energy of MO: 434 occ -6.111595e-01 -1.663063e+01 Energy of MO: 435 occ -6.107666e-01 -1.661994e+01 Energy of MO: 436 occ -6.102649e-01 -1.660629e+01 Energy of MO: 437 occ -6.102187e-01 -1.660503e+01 Energy of MO: 438 occ -6.100835e-01 -1.660135e+01 Energy of MO: 439 occ -6.095161e-01 -1.658591e+01 Energy of MO: 440 occ -6.093125e-01 -1.658037e+01 Energy of MO: 441 occ -6.082384e-01 -1.655114e+01 Energy of MO: 442 occ -6.075254e-01 -1.653174e+01 Energy of MO: 443 occ -6.074102e-01 -1.652860e+01 Energy of MO: 444 occ -6.073753e-01 -1.652766e+01 Energy of MO: 445 occ -6.072825e-01 -1.652513e+01 Energy of MO: 446 occ -6.054665e-01 -1.647571e+01 Energy of MO: 447 occ -6.045527e-01 -1.645085e+01 Energy of MO: 448 occ -6.045169e-01 -1.644987e+01 Energy of MO: 449 occ -6.042573e-01 -1.644281e+01 Energy of MO: 450 occ -6.036173e-01 -1.642539e+01 Energy of MO: 451 occ -6.035599e-01 -1.642383e+01 Energy of MO: 452 occ -6.032196e-01 -1.641457e+01 Energy of MO: 453 occ -6.026645e-01 -1.639947e+01 Energy of MO: 454 occ -6.025157e-01 -1.639542e+01 Energy of MO: 455 occ -6.013194e-01 -1.636286e+01 Energy of MO: 456 occ -6.002444e-01 -1.633361e+01 Energy of MO: 457 occ -5.999970e-01 -1.632688e+01 Energy of MO: 458 occ -5.992781e-01 -1.630732e+01 Energy of MO: 459 occ -5.991900e-01 -1.630492e+01 Energy of MO: 460 occ -5.990963e-01 -1.630237e+01 Energy of MO: 461 occ -5.986581e-01 -1.629045e+01 Energy of MO: 462 occ -5.985899e-01 -1.628859e+01 Energy of MO: 463 occ -5.978030e-01 -1.626718e+01 Energy of MO: 464 occ -5.971877e-01 -1.625043e+01 Energy of MO: 465 occ -5.968451e-01 -1.624111e+01 Energy of MO: 466 occ -5.959953e-01 -1.621799e+01 Energy of MO: 467 occ -5.955478e-01 -1.620581e+01 Energy of MO: 468 occ -5.952269e-01 -1.619708e+01 Energy of MO: 469 occ -5.951775e-01 -1.619573e+01 Energy of MO: 470 occ -5.926488e-01 -1.612692e+01 Energy of MO: 471 occ -5.926131e-01 -1.612595e+01 Energy of MO: 472 occ -5.919255e-01 -1.610724e+01 Energy of MO: 473 occ -5.918495e-01 -1.610517e+01 Energy of MO: 474 occ -5.912688e-01 -1.608937e+01 Energy of MO: 475 occ -5.909965e-01 -1.608196e+01 Energy of MO: 476 occ -5.906704e-01 -1.607309e+01 Energy of MO: 477 occ -5.902166e-01 -1.606074e+01 Energy of MO: 478 occ -5.898375e-01 -1.605042e+01 Energy of MO: 479 occ -5.896409e-01 -1.604507e+01 Energy of MO: 480 occ -5.892139e-01 -1.603346e+01 Energy of MO: 481 occ -5.887816e-01 -1.602169e+01 Energy of MO: 482 occ -5.883305e-01 -1.600942e+01 Energy of MO: 483 occ -5.878612e-01 -1.599664e+01 Energy of MO: 484 occ -5.875315e-01 -1.598767e+01 Energy of MO: 485 occ -5.874259e-01 -1.598480e+01 Energy of MO: 486 occ -5.872696e-01 -1.598055e+01 Energy of MO: 487 occ -5.868569e-01 -1.596932e+01 Energy of MO: 488 occ -5.866756e-01 -1.596438e+01 Energy of MO: 489 occ -5.866415e-01 -1.596346e+01 Energy of MO: 490 occ -5.864603e-01 -1.595853e+01 Energy of MO: 491 occ -5.864358e-01 -1.595786e+01 Energy of MO: 492 occ -5.863458e-01 -1.595541e+01 Energy of MO: 493 occ -5.856905e-01 -1.593758e+01 Energy of MO: 494 occ -5.850515e-01 -1.592019e+01 Energy of MO: 495 occ -5.849532e-01 -1.591751e+01 Energy of MO: 496 occ -5.847283e-01 -1.591140e+01 Energy of MO: 497 occ -5.843470e-01 -1.590102e+01 Energy of MO: 498 occ -5.839975e-01 -1.589151e+01 Energy of MO: 499 occ -5.839353e-01 -1.588982e+01 Energy of MO: 500 occ -5.833639e-01 -1.587427e+01 Energy of MO: 501 occ -5.824148e-01 -1.584844e+01 Energy of MO: 502 occ -5.823362e-01 -1.584630e+01 Energy of MO: 503 occ -5.819095e-01 -1.583469e+01 Energy of MO: 504 occ -5.818674e-01 -1.583354e+01 Energy of MO: 505 occ -5.812651e-01 -1.581715e+01 Energy of MO: 506 occ -5.797081e-01 -1.577479e+01 Energy of MO: 507 occ -5.795796e-01 -1.577129e+01 Energy of MO: 508 occ -5.795160e-01 -1.576956e+01 Energy of MO: 509 occ -5.790568e-01 -1.575706e+01 Energy of MO: 510 occ -5.789466e-01 -1.575406e+01 Energy of MO: 511 occ -5.778522e-01 -1.572429e+01 Energy of MO: 512 occ -5.777605e-01 -1.572179e+01 Energy of MO: 513 occ -5.773058e-01 -1.570942e+01 Energy of MO: 514 occ -5.771593e-01 -1.570543e+01 Energy of MO: 515 occ -5.767357e-01 -1.569390e+01 Energy of MO: 516 occ -5.764609e-01 -1.568643e+01 Energy of MO: 517 occ -5.762408e-01 -1.568043e+01 Energy of MO: 518 occ -5.759186e-01 -1.567167e+01 Energy of MO: 519 occ -5.754207e-01 -1.565812e+01 Energy of MO: 520 occ -5.752042e-01 -1.565223e+01 Energy of MO: 521 occ -5.749268e-01 -1.564468e+01 Energy of MO: 522 occ -5.746665e-01 -1.563760e+01 Energy of MO: 523 occ -5.742465e-01 -1.562617e+01 Energy of MO: 524 occ -5.738016e-01 -1.561406e+01 Energy of MO: 525 occ -5.734706e-01 -1.560505e+01 Energy of MO: 526 occ -5.728570e-01 -1.558836e+01 Energy of MO: 527 occ -5.726363e-01 -1.558235e+01 Energy of MO: 528 occ -5.724899e-01 -1.557837e+01 Energy of MO: 529 occ -5.716727e-01 -1.555613e+01 Energy of MO: 530 occ -5.716360e-01 -1.555513e+01 Energy of MO: 531 occ -5.712775e-01 -1.554538e+01 Energy of MO: 532 occ -5.704706e-01 -1.552342e+01 Energy of MO: 533 occ -5.699078e-01 -1.550810e+01 Energy of MO: 534 occ -5.696410e-01 -1.550084e+01 Energy of MO: 535 occ -5.694240e-01 -1.549494e+01 Energy of MO: 536 occ -5.691911e-01 -1.548860e+01 Energy of MO: 537 occ -5.683121e-01 -1.546468e+01 Energy of MO: 538 occ -5.674673e-01 -1.544169e+01 Energy of MO: 539 occ -5.671510e-01 -1.543309e+01 Energy of MO: 540 occ -5.664107e-01 -1.541294e+01 Energy of MO: 541 occ -5.662169e-01 -1.540767e+01 Energy of MO: 542 occ -5.653186e-01 -1.538322e+01 Energy of MO: 543 occ -5.651251e-01 -1.537796e+01 Energy of MO: 544 occ -5.642155e-01 -1.535321e+01 Energy of MO: 545 occ -5.637185e-01 -1.533968e+01 Energy of MO: 546 occ -5.631771e-01 -1.532495e+01 Energy of MO: 547 occ -5.617747e-01 -1.528679e+01 Energy of MO: 548 occ -5.613078e-01 -1.527408e+01 Energy of MO: 549 occ -5.608888e-01 -1.526268e+01 Energy of MO: 550 occ -5.604525e-01 -1.525081e+01 Energy of MO: 551 occ -5.589254e-01 -1.520926e+01 Energy of MO: 552 occ -5.582775e-01 -1.519162e+01 Energy of MO: 553 occ -5.580859e-01 -1.518641e+01 Energy of MO: 554 occ -5.565951e-01 -1.514584e+01 Energy of MO: 555 occ -5.541913e-01 -1.508043e+01 Energy of MO: 556 occ -5.535303e-01 -1.506245e+01 Energy of MO: 557 occ -5.531349e-01 -1.505169e+01 Energy of MO: 558 occ -5.525839e-01 -1.503669e+01 Energy of MO: 559 occ -5.519627e-01 -1.501979e+01 Energy of MO: 560 occ -5.516858e-01 -1.501225e+01 Energy of MO: 561 occ -5.508990e-01 -1.499085e+01 Energy of MO: 562 occ -5.498525e-01 -1.496237e+01 Energy of MO: 563 occ -5.483564e-01 -1.492166e+01 Energy of MO: 564 occ -5.474598e-01 -1.489726e+01 Energy of MO: 565 occ -5.460205e-01 -1.485809e+01 Energy of MO: 566 occ -5.458405e-01 -1.485320e+01 Energy of MO: 567 occ -5.456644e-01 -1.484840e+01 Energy of MO: 568 occ -5.450121e-01 -1.483065e+01 Energy of MO: 569 occ -5.448699e-01 -1.482678e+01 Energy of MO: 570 occ -5.447792e-01 -1.482431e+01 Energy of MO: 571 occ -5.441784e-01 -1.480797e+01 Energy of MO: 572 occ -5.437019e-01 -1.479500e+01 Energy of MO: 573 occ -5.436136e-01 -1.479260e+01 Energy of MO: 574 occ -5.431358e-01 -1.477959e+01 Energy of MO: 575 occ -5.429396e-01 -1.477426e+01 Energy of MO: 576 occ -5.423492e-01 -1.475819e+01 Energy of MO: 577 occ -5.417568e-01 -1.474207e+01 Energy of MO: 578 occ -5.410694e-01 -1.472337e+01 Energy of MO: 579 occ -5.399912e-01 -1.469403e+01 Energy of MO: 580 occ -5.399408e-01 -1.469265e+01 Energy of MO: 581 occ -5.391256e-01 -1.467047e+01 Energy of MO: 582 occ -5.387270e-01 -1.465963e+01 Energy of MO: 583 occ -5.383438e-01 -1.464920e+01 Energy of MO: 584 occ -5.380231e-01 -1.464047e+01 Energy of MO: 585 occ -5.377510e-01 -1.463307e+01 Energy of MO: 586 occ -5.361414e-01 -1.458927e+01 Energy of MO: 587 occ -5.358295e-01 -1.458078e+01 Energy of MO: 588 occ -5.355379e-01 -1.457284e+01 Energy of MO: 589 occ -5.351263e-01 -1.456164e+01 Energy of MO: 590 occ -5.346825e-01 -1.454957e+01 Energy of MO: 591 occ -5.343847e-01 -1.454146e+01 Energy of MO: 592 occ -5.336363e-01 -1.452110e+01 Energy of MO: 593 occ -5.331805e-01 -1.450870e+01 Energy of MO: 594 occ -5.322514e-01 -1.448341e+01 Energy of MO: 595 occ -5.319161e-01 -1.447429e+01 Energy of MO: 596 occ -5.312764e-01 -1.445688e+01 Energy of MO: 597 occ -5.300907e-01 -1.442462e+01 Energy of MO: 598 occ -5.283870e-01 -1.437826e+01 Energy of MO: 599 occ -5.276720e-01 -1.435880e+01 Energy of MO: 600 occ -5.266444e-01 -1.433084e+01 Energy of MO: 601 occ -5.238472e-01 -1.425472e+01 Energy of MO: 602 occ -5.226996e-01 -1.422349e+01 Energy of MO: 603 occ -5.213883e-01 -1.418781e+01 Energy of MO: 604 occ -5.206583e-01 -1.416795e+01 Energy of MO: 605 occ -5.199057e-01 -1.414747e+01 Energy of MO: 606 occ -5.183100e-01 -1.410404e+01 Energy of MO: 607 occ -5.177581e-01 -1.408903e+01 Energy of MO: 608 occ -5.174411e-01 -1.408040e+01 Energy of MO: 609 occ -5.168788e-01 -1.406510e+01 Energy of MO: 610 occ -5.154805e-01 -1.402705e+01 Energy of MO: 611 occ -5.148492e-01 -1.400987e+01 Energy of MO: 612 occ -5.142754e-01 -1.399426e+01 Energy of MO: 613 occ -5.127138e-01 -1.395177e+01 Energy of MO: 614 occ -5.124132e-01 -1.394358e+01 Energy of MO: 615 occ -5.121718e-01 -1.393702e+01 Energy of MO: 616 occ -5.118383e-01 -1.392794e+01 Energy of MO: 617 occ -5.103583e-01 -1.388767e+01 Energy of MO: 618 occ -5.093970e-01 -1.386151e+01 Energy of MO: 619 occ -5.083635e-01 -1.383338e+01 Energy of MO: 620 occ -5.077304e-01 -1.381616e+01 Energy of MO: 621 occ -5.074317e-01 -1.380803e+01 Energy of MO: 622 occ -5.056646e-01 -1.375994e+01 Energy of MO: 623 occ -5.053287e-01 -1.375080e+01 Energy of MO: 624 occ -5.048506e-01 -1.373779e+01 Energy of MO: 625 occ -5.038968e-01 -1.371184e+01 Energy of MO: 626 occ -5.037798e-01 -1.370866e+01 Energy of MO: 627 occ -5.032401e-01 -1.369397e+01 Energy of MO: 628 occ -5.030858e-01 -1.368977e+01 Energy of MO: 629 occ -5.020560e-01 -1.366175e+01 Energy of MO: 630 occ -5.013729e-01 -1.364316e+01 Energy of MO: 631 occ -5.011081e-01 -1.363595e+01 Energy of MO: 632 occ -5.005799e-01 -1.362158e+01 Energy of MO: 633 occ -5.005122e-01 -1.361974e+01 Energy of MO: 634 occ -5.000176e-01 -1.360628e+01 Energy of MO: 635 occ -4.998542e-01 -1.360183e+01 Energy of MO: 636 occ -4.996963e-01 -1.359754e+01 Energy of MO: 637 occ -4.995890e-01 -1.359462e+01 Energy of MO: 638 occ -4.991223e-01 -1.358192e+01 Energy of MO: 639 occ -4.986602e-01 -1.356934e+01 Energy of MO: 640 occ -4.970611e-01 -1.352583e+01 Energy of MO: 641 occ -4.958118e-01 -1.349183e+01 Energy of MO: 642 occ -4.955937e-01 -1.348590e+01 Energy of MO: 643 occ -4.955384e-01 -1.348439e+01 Energy of MO: 644 occ -4.952407e-01 -1.347629e+01 Energy of MO: 645 occ -4.951315e-01 -1.347332e+01 Energy of MO: 646 occ -4.945350e-01 -1.345709e+01 Energy of MO: 647 occ -4.943676e-01 -1.345254e+01 Energy of MO: 648 occ -4.931775e-01 -1.342015e+01 Energy of MO: 649 occ -4.920797e-01 -1.339028e+01 Energy of MO: 650 occ -4.919716e-01 -1.338734e+01 Energy of MO: 651 occ -4.907638e-01 -1.335447e+01 Energy of MO: 652 occ -4.904851e-01 -1.334689e+01 Energy of MO: 653 occ -4.903309e-01 -1.334269e+01 Energy of MO: 654 occ -4.901322e-01 -1.333728e+01 Energy of MO: 655 occ -4.899339e-01 -1.333189e+01 Energy of MO: 656 occ -4.894508e-01 -1.331874e+01 Energy of MO: 657 occ -4.892610e-01 -1.331358e+01 Energy of MO: 658 occ -4.891415e-01 -1.331032e+01 Energy of MO: 659 occ -4.888130e-01 -1.330139e+01 Energy of MO: 660 occ -4.884747e-01 -1.329218e+01 Energy of MO: 661 occ -4.879498e-01 -1.327790e+01 Energy of MO: 662 occ -4.867527e-01 -1.324532e+01 Energy of MO: 663 occ -4.857201e-01 -1.321722e+01 Energy of MO: 664 occ -4.851648e-01 -1.320211e+01 Energy of MO: 665 occ -4.847709e-01 -1.319139e+01 Energy of MO: 666 occ -4.845746e-01 -1.318605e+01 Energy of MO: 667 occ -4.831081e-01 -1.314615e+01 Energy of MO: 668 occ -4.827735e-01 -1.313704e+01 Energy of MO: 669 occ -4.824927e-01 -1.312940e+01 Energy of MO: 670 occ -4.822807e-01 -1.312363e+01 Energy of MO: 671 occ -4.822179e-01 -1.312192e+01 Energy of MO: 672 occ -4.819678e-01 -1.311512e+01 Energy of MO: 673 occ -4.806291e-01 -1.307869e+01 Energy of MO: 674 occ -4.800930e-01 -1.306410e+01 Energy of MO: 675 occ -4.790640e-01 -1.303610e+01 Energy of MO: 676 occ -4.786081e-01 -1.302369e+01 Energy of MO: 677 occ -4.780949e-01 -1.300973e+01 Energy of MO: 678 occ -4.777468e-01 -1.300026e+01 Energy of MO: 679 occ -4.770142e-01 -1.298032e+01 Energy of MO: 680 occ -4.764250e-01 -1.296429e+01 Energy of MO: 681 occ -4.747510e-01 -1.291873e+01 Energy of MO: 682 occ -4.746604e-01 -1.291627e+01 Energy of MO: 683 occ -4.743110e-01 -1.290676e+01 Energy of MO: 684 occ -4.731327e-01 -1.287470e+01 Energy of MO: 685 occ -4.711472e-01 -1.282067e+01 Energy of MO: 686 occ -4.710007e-01 -1.281668e+01 Energy of MO: 687 occ -4.707594e-01 -1.281012e+01 Energy of MO: 688 occ -4.706164e-01 -1.280623e+01 Energy of MO: 689 occ -4.705055e-01 -1.280321e+01 Energy of MO: 690 occ -4.697854e-01 -1.278361e+01 Energy of MO: 691 occ -4.692597e-01 -1.276931e+01 Energy of MO: 692 occ -4.690749e-01 -1.276428e+01 Energy of MO: 693 occ -4.682703e-01 -1.274239e+01 Energy of MO: 694 occ -4.678492e-01 -1.273093e+01 Energy of MO: 695 occ -4.667579e-01 -1.270123e+01 Energy of MO: 696 occ -4.667350e-01 -1.270061e+01 Energy of MO: 697 occ -4.658768e-01 -1.267725e+01 Energy of MO: 698 occ -4.656950e-01 -1.267231e+01 Energy of MO: 699 occ -4.650335e-01 -1.265431e+01 Energy of MO: 700 occ -4.641183e-01 -1.262940e+01 Energy of MO: 701 occ -4.639844e-01 -1.262576e+01 Energy of MO: 702 occ -4.636535e-01 -1.261675e+01 Energy of MO: 703 occ -4.633327e-01 -1.260803e+01 Energy of MO: 704 occ -4.621804e-01 -1.257667e+01 Energy of MO: 705 occ -4.616176e-01 -1.256136e+01 Energy of MO: 706 occ -4.608710e-01 -1.254104e+01 Energy of MO: 707 occ -4.606799e-01 -1.253584e+01 Energy of MO: 708 occ -4.595384e-01 -1.250478e+01 Energy of MO: 709 occ -4.595155e-01 -1.250415e+01 Energy of MO: 710 occ -4.575201e-01 -1.244986e+01 Energy of MO: 711 occ -4.573333e-01 -1.244477e+01 Energy of MO: 712 occ -4.566023e-01 -1.242488e+01 Energy of MO: 713 occ -4.563278e-01 -1.241741e+01 Energy of MO: 714 occ -4.562370e-01 -1.241494e+01 Energy of MO: 715 occ -4.549161e-01 -1.237900e+01 Energy of MO: 716 occ -4.547897e-01 -1.237556e+01 Energy of MO: 717 occ -4.541637e-01 -1.235852e+01 Energy of MO: 718 occ -4.530268e-01 -1.232758e+01 Energy of MO: 719 occ -4.529480e-01 -1.232544e+01 Energy of MO: 720 occ -4.512913e-01 -1.228036e+01 Energy of MO: 721 occ -4.507983e-01 -1.226694e+01 Energy of MO: 722 occ -4.501499e-01 -1.224930e+01 Energy of MO: 723 occ -4.495324e-01 -1.223250e+01 Energy of MO: 724 occ -4.477995e-01 -1.218534e+01 Energy of MO: 725 occ -4.462693e-01 -1.214370e+01 Energy of MO: 726 occ -4.444731e-01 -1.209483e+01 Energy of MO: 727 occ -4.442596e-01 -1.208902e+01 Energy of MO: 728 occ -4.440120e-01 -1.208228e+01 Energy of MO: 729 occ -4.432592e-01 -1.206179e+01 Energy of MO: 730 occ -4.424256e-01 -1.203911e+01 Energy of MO: 731 occ -4.420079e-01 -1.202774e+01 Energy of MO: 732 occ -4.415340e-01 -1.201485e+01 Energy of MO: 733 occ -4.402569e-01 -1.198010e+01 Energy of MO: 734 occ -4.385553e-01 -1.193379e+01 Energy of MO: 735 occ -4.362010e-01 -1.186973e+01 Energy of MO: 736 occ -4.345778e-01 -1.182556e+01 Energy of MO: 737 occ -4.340910e-01 -1.181231e+01 Energy of MO: 738 occ -4.334805e-01 -1.179570e+01 Energy of MO: 739 occ -4.326378e-01 -1.177277e+01 Energy of MO: 740 occ -4.320689e-01 -1.175729e+01 Energy of MO: 741 occ -4.313052e-01 -1.173651e+01 Energy of MO: 742 occ -4.285960e-01 -1.166278e+01 Energy of MO: 743 occ -4.277449e-01 -1.163963e+01 Energy of MO: 744 occ -4.271721e-01 -1.162404e+01 Energy of MO: 745 occ -4.263066e-01 -1.160049e+01 Energy of MO: 746 occ -4.262360e-01 -1.159857e+01 Energy of MO: 747 occ -4.239833e-01 -1.153727e+01 Energy of MO: 748 occ -4.238902e-01 -1.153473e+01 Energy of MO: 749 occ -4.221226e-01 -1.148663e+01 Energy of MO: 750 occ -4.219200e-01 -1.148112e+01 Energy of MO: 751 occ -4.215683e-01 -1.147155e+01 Energy of MO: 752 occ -4.204956e-01 -1.144236e+01 Energy of MO: 753 occ -4.201885e-01 -1.143400e+01 Energy of MO: 754 occ -4.193304e-01 -1.141065e+01 Energy of MO: 755 occ -4.168002e-01 -1.134180e+01 Energy of MO: 756 occ -4.162606e-01 -1.132712e+01 Energy of MO: 757 occ -4.159620e-01 -1.131899e+01 Energy of MO: 758 occ -4.155727e-01 -1.130840e+01 Energy of MO: 759 occ -4.136864e-01 -1.125707e+01 Energy of MO: 760 occ -4.135180e-01 -1.125249e+01 Energy of MO: 761 occ -4.112802e-01 -1.119159e+01 Energy of MO: 762 occ -4.100653e-01 -1.115853e+01 Energy of MO: 763 occ -4.099782e-01 -1.115616e+01 Energy of MO: 764 occ -4.093096e-01 -1.113797e+01 Energy of MO: 765 occ -4.073427e-01 -1.108445e+01 Energy of MO: 766 occ -4.050919e-01 -1.102320e+01 Energy of MO: 767 occ -4.045191e-01 -1.100761e+01 Energy of MO: 768 occ -4.025530e-01 -1.095411e+01 Energy of MO: 769 occ -4.005961e-01 -1.090086e+01 Energy of MO: 770 occ -4.004538e-01 -1.089699e+01 Energy of MO: 771 occ -3.994279e-01 -1.086907e+01 Energy of MO: 772 occ -3.980480e-01 -1.083152e+01 Energy of MO: 773 occ -3.961513e-01 -1.077991e+01 Energy of MO: 774 occ -3.961005e-01 -1.077853e+01 Energy of MO: 775 occ -3.957962e-01 -1.077025e+01 Energy of MO: 776 occ -3.943389e-01 -1.073059e+01 Energy of MO: 777 occ -3.934697e-01 -1.070694e+01 Energy of MO: 778 occ -3.902010e-01 -1.061799e+01 Energy of MO: 779 occ -3.889396e-01 -1.058367e+01 Energy of MO: 780 occ -3.879272e-01 -1.055612e+01 Energy of MO: 781 occ -3.873241e-01 -1.053971e+01 Energy of MO: 782 occ -3.851068e-01 -1.047937e+01 Energy of MO: 783 occ -3.849096e-01 -1.047401e+01 Energy of MO: 784 occ -3.844127e-01 -1.046048e+01 Energy of MO: 785 occ -3.834867e-01 -1.043529e+01 Energy of MO: 786 occ -3.820044e-01 -1.039495e+01 Energy of MO: 787 occ -3.810352e-01 -1.036858e+01 Energy of MO: 788 occ -3.782060e-01 -1.029159e+01 Energy of MO: 789 occ -3.777291e-01 -1.027861e+01 Energy of MO: 790 occ -3.769190e-01 -1.025657e+01 Energy of MO: 791 occ -3.757356e-01 -1.022437e+01 Energy of MO: 792 occ -3.751537e-01 -1.020853e+01 Energy of MO: 793 occ -3.750807e-01 -1.020655e+01 Energy of MO: 794 occ -3.746636e-01 -1.019520e+01 Energy of MO: 795 occ -3.737454e-01 -1.017021e+01 Energy of MO: 796 occ -3.722078e-01 -1.012837e+01 Energy of MO: 797 occ -3.715617e-01 -1.011079e+01 Energy of MO: 798 occ -3.714814e-01 -1.010860e+01 Energy of MO: 799 occ -3.681996e-01 -1.001930e+01 Energy of MO: 800 occ -3.679413e-01 -1.001227e+01 Energy of MO: 801 occ -3.675192e-01 -1.000079e+01 Energy of MO: 802 occ -3.673306e-01 -9.995655e+00 Energy of MO: 803 occ -3.670465e-01 -9.987925e+00 Energy of MO: 804 occ -3.666886e-01 -9.978185e+00 Energy of MO: 805 occ -3.633762e-01 -9.888048e+00 Energy of MO: 806 occ -3.632759e-01 -9.885319e+00 Energy of MO: 807 occ -3.613557e-01 -9.833068e+00 Energy of MO: 808 occ -3.609714e-01 -9.822609e+00 Energy of MO: 809 occ -3.593453e-01 -9.778361e+00 Energy of MO: 810 occ -3.590471e-01 -9.770246e+00 Energy of MO: 811 occ -3.582628e-01 -9.748906e+00 Energy of MO: 812 occ -3.579654e-01 -9.740813e+00 Energy of MO: 813 occ -3.550275e-01 -9.660867e+00 Energy of MO: 814 occ -3.537519e-01 -9.626155e+00 Energy of MO: 815 occ -3.528302e-01 -9.601075e+00 Energy of MO: 816 occ -3.524030e-01 -9.589451e+00 Energy of MO: 817 occ -3.520179e-01 -9.578971e+00 Energy of MO: 818 occ -3.515513e-01 -9.566275e+00 Energy of MO: 819 occ -3.510651e-01 -9.553043e+00 Energy of MO: 820 occ -3.506802e-01 -9.542571e+00 Energy of MO: 821 occ -3.501957e-01 -9.529386e+00 Energy of MO: 822 occ -3.493630e-01 -9.506726e+00 Energy of MO: 823 occ -3.492909e-01 -9.504765e+00 Energy of MO: 824 occ -3.486830e-01 -9.488224e+00 Energy of MO: 825 occ -3.486387e-01 -9.487018e+00 Energy of MO: 826 occ -3.478292e-01 -9.464989e+00 Energy of MO: 827 occ -3.473890e-01 -9.453013e+00 Energy of MO: 828 occ -3.463987e-01 -9.426065e+00 Energy of MO: 829 occ -3.461896e-01 -9.420375e+00 Energy of MO: 830 occ -3.459272e-01 -9.413234e+00 Energy of MO: 831 occ -3.442018e-01 -9.366282e+00 Energy of MO: 832 occ -3.441200e-01 -9.364056e+00 Energy of MO: 833 occ -3.436078e-01 -9.350119e+00 Energy of MO: 834 occ -3.418102e-01 -9.301203e+00 Energy of MO: 835 occ -3.410165e-01 -9.279604e+00 Energy of MO: 836 occ -3.389030e-01 -9.222094e+00 Energy of MO: 837 occ -3.386069e-01 -9.214037e+00 Energy of MO: 838 occ -3.343703e-01 -9.098751e+00 Energy of MO: 839 occ -3.341468e-01 -9.092669e+00 Energy of MO: 840 occ -3.336464e-01 -9.079052e+00 Energy of MO: 841 occ -3.320638e-01 -9.035987e+00 Energy of MO: 842 occ -3.312199e-01 -9.013023e+00 Energy of MO: 843 occ -3.308376e-01 -9.002620e+00 Energy of MO: 844 occ -3.287019e-01 -8.944506e+00 Energy of MO: 845 occ -3.199699e-01 -8.706893e+00 Energy of MO: 846 occ -3.195782e-01 -8.696234e+00 Energy of MO: 847 occ -3.172206e-01 -8.632080e+00 Energy of MO: 848 occ -3.127807e-01 -8.511264e+00 Energy of MO: 849 occ -3.107420e-01 -8.455788e+00 Energy of MO: 850 occ -3.069244e-01 -8.351906e+00 Energy of MO: 851 occ -3.060240e-01 -8.327403e+00 Energy of MO: 852 occ -3.053508e-01 -8.309085e+00 Energy of MO: 853 occ -2.981787e-01 -8.113921e+00 Energy of MO: 854 occ -2.955282e-01 -8.041796e+00 Energy of MO: 855 occ -2.949283e-01 -8.025472e+00 Energy of MO: 856 occ -2.925528e-01 -7.960831e+00 Energy of MO: 857 occ -2.904199e-01 -7.902792e+00 Energy of MO: 858 occ -2.844527e-01 -7.740413e+00 Energy of MO: 859 occ -2.838784e-01 -7.724787e+00 Energy of MO: 860 occ -2.754234e-01 -7.494711e+00 Energy of MO: 861 occ -2.740881e-01 -7.458377e+00 Energy of MO: 862 occ -2.616183e-01 -7.119052e+00 Energy of MO: 863 occ -2.613493e-01 -7.111734e+00 Energy of MO: 864 unocc -1.263735e-01 -3.438825e+00 Energy of MO: 865 unocc -1.263254e-01 -3.437516e+00 Energy of MO: 866 unocc -1.115044e-01 -3.034213e+00 Energy of MO: 867 unocc -1.109743e-01 -3.019790e+00 Energy of MO: 868 unocc -1.055048e-01 -2.870955e+00 Energy of MO: 869 unocc -1.053299e-01 -2.866197e+00 Energy of MO: 870 unocc -9.591799e-02 -2.610082e+00 Energy of MO: 871 unocc -9.455605e-02 -2.573022e+00 Energy of MO: 872 unocc -9.306488e-02 -2.532445e+00 Energy of MO: 873 unocc -9.294190e-02 -2.529098e+00 Energy of MO: 874 unocc -8.026759e-02 -2.184210e+00 Energy of MO: 875 unocc -7.961990e-02 -2.166585e+00 Energy of MO: 876 unocc -7.912623e-02 -2.153152e+00 Energy of MO: 877 unocc -7.749297e-02 -2.108708e+00 Energy of MO: 878 unocc -6.717631e-02 -1.827975e+00 Energy of MO: 879 unocc -6.688959e-02 -1.820173e+00 Energy of MO: 880 unocc -6.357268e-02 -1.729914e+00 Energy of MO: 881 unocc -6.340828e-02 -1.725441e+00 Energy of MO: 882 unocc -6.327865e-02 -1.721913e+00 Energy of MO: 883 unocc -6.306879e-02 -1.716203e+00 Energy of MO: 884 unocc -6.037354e-02 -1.642861e+00 Energy of MO: 885 unocc -5.687443e-02 -1.547645e+00 Energy of MO: 886 unocc -5.677870e-02 -1.545039e+00 Energy of MO: 887 unocc -5.602820e-02 -1.524617e+00 Energy of MO: 888 unocc -5.574159e-02 -1.516818e+00 Energy of MO: 889 unocc -5.552638e-02 -1.510962e+00 Energy of MO: 890 unocc -5.006410e-02 -1.362324e+00 Energy of MO: 891 unocc -4.979589e-02 -1.355026e+00 Energy of MO: 892 unocc -4.862216e-02 -1.323087e+00 Energy of MO: 893 unocc -4.851621e-02 -1.320204e+00 Energy of MO: 894 unocc -4.766451e-02 -1.297028e+00 Energy of MO: 895 unocc -4.645579e-02 -1.264137e+00 Energy of MO: 896 unocc -4.618362e-02 -1.256730e+00 Energy of MO: 897 unocc -4.581991e-02 -1.246833e+00 Energy of MO: 898 unocc -4.525398e-02 -1.231433e+00 Energy of MO: 899 unocc -4.489971e-02 -1.221793e+00 Energy of MO: 900 unocc -4.303627e-02 -1.171086e+00 Energy of MO: 901 unocc -3.893362e-02 -1.059446e+00 Energy of MO: 902 unocc -3.892412e-02 -1.059188e+00 Energy of MO: 903 unocc -3.862884e-02 -1.051153e+00 Energy of MO: 904 unocc -3.846458e-02 -1.046683e+00 Energy of MO: 905 unocc -3.817569e-02 -1.038822e+00 Energy of MO: 906 unocc -3.811786e-02 -1.037248e+00 Energy of MO: 907 unocc -3.805360e-02 -1.035500e+00 Energy of MO: 908 unocc -3.799932e-02 -1.034022e+00 Energy of MO: 909 unocc -3.518218e-02 -9.573636e-01 Energy of MO: 910 unocc -3.393974e-02 -9.235548e-01 Energy of MO: 911 unocc -3.313774e-02 -9.017311e-01 Energy of MO: 912 unocc -3.297198e-02 -8.972203e-01 Energy of MO: 913 unocc -3.281218e-02 -8.928720e-01 Energy of MO: 914 unocc -3.270333e-02 -8.899100e-01 Energy of MO: 915 unocc -3.230731e-02 -8.791337e-01 Energy of MO: 916 unocc -3.031734e-02 -8.249833e-01 Energy of MO: 917 unocc -2.997363e-02 -8.156306e-01 Energy of MO: 918 unocc -2.966478e-02 -8.072263e-01 Energy of MO: 919 unocc -2.879278e-02 -7.834976e-01 Energy of MO: 920 unocc -2.874532e-02 -7.822063e-01 Energy of MO: 921 unocc -2.841086e-02 -7.731051e-01 Energy of MO: 922 unocc -2.768855e-02 -7.534497e-01 Energy of MO: 923 unocc -2.726043e-02 -7.417999e-01 Energy of MO: 924 unocc -2.698067e-02 -7.341873e-01 Energy of MO: 925 unocc -2.684743e-02 -7.305615e-01 Energy of MO: 926 unocc -2.635681e-02 -7.172112e-01 Energy of MO: 927 unocc -2.589819e-02 -7.047312e-01 Energy of MO: 928 unocc -2.464608e-02 -6.706593e-01 Energy of MO: 929 unocc -2.399622e-02 -6.529757e-01 Energy of MO: 930 unocc -2.185900e-02 -5.948185e-01 Energy of MO: 931 unocc -2.164077e-02 -5.888802e-01 Energy of MO: 932 unocc -1.923725e-02 -5.234765e-01 Energy of MO: 933 unocc -1.910838e-02 -5.199695e-01 Energy of MO: 934 unocc -1.837354e-02 -4.999735e-01 Energy of MO: 935 unocc -1.797359e-02 -4.890902e-01 Energy of MO: 936 unocc -1.635646e-02 -4.450854e-01 Energy of MO: 937 unocc -1.546901e-02 -4.209364e-01 Energy of MO: 938 unocc -1.491849e-02 -4.059560e-01 Energy of MO: 939 unocc -1.321386e-02 -3.595703e-01 Energy of MO: 940 unocc -1.298820e-02 -3.534298e-01 Energy of MO: 941 unocc -1.283380e-02 -3.492283e-01 Energy of MO: 942 unocc -1.250522e-02 -3.402871e-01 Energy of MO: 943 unocc -1.197158e-02 -3.257658e-01 Energy of MO: 944 unocc -1.024762e-02 -2.788542e-01 Energy of MO: 945 unocc -9.781356e-03 -2.661664e-01 Energy of MO: 946 unocc -9.600163e-03 -2.612358e-01 Energy of MO: 947 unocc -7.924792e-03 -2.156463e-01 Energy of MO: 948 unocc -7.632339e-03 -2.076882e-01 Energy of MO: 949 unocc -6.852653e-03 -1.864717e-01 Energy of MO: 950 unocc -5.378175e-03 -1.463488e-01 Energy of MO: 951 unocc -5.032335e-03 -1.369379e-01 Energy of MO: 952 unocc -4.999459e-03 -1.360433e-01 Energy of MO: 953 unocc -2.447798e-03 -6.660851e-02 Energy of MO: 954 unocc -1.662429e-03 -4.523735e-02 Energy of MO: 955 unocc -7.234059e-04 -1.968503e-02 Energy of MO: 956 unocc -4.711743e-04 -1.282141e-02 Energy of MO: 957 unocc 2.418197e-04 6.580301e-03 Energy of MO: 958 unocc 6.287644e-04 1.710969e-02 Energy of MO: 959 unocc 8.495006e-04 2.311627e-02 Energy of MO: 960 unocc 1.640948e-03 4.465281e-02 Energy of MO: 961 unocc 1.785720e-03 4.859230e-02 Energy of MO: 962 unocc 3.246555e-03 8.834397e-02 Energy of MO: 963 unocc 3.457725e-03 9.409023e-02 Energy of MO: 964 unocc 4.534891e-03 1.234017e-01 Energy of MO: 965 unocc 4.925008e-03 1.340174e-01 Energy of MO: 966 unocc 6.637071e-03 1.806053e-01 Energy of MO: 967 unocc 6.943561e-03 1.889454e-01 Energy of MO: 968 unocc 7.296447e-03 1.985480e-01 Energy of MO: 969 unocc 7.708079e-03 2.097492e-01 Energy of MO: 970 unocc 7.788613e-03 2.119406e-01 Energy of MO: 971 unocc 8.618994e-03 2.345366e-01 Energy of MO: 972 unocc 8.879677e-03 2.416302e-01 Energy of MO: 973 unocc 1.011638e-02 2.752828e-01 Energy of MO: 974 unocc 1.042198e-02 2.835988e-01 Energy of MO: 975 unocc 1.162547e-02 3.163477e-01 Energy of MO: 976 unocc 1.225090e-02 3.333666e-01 Energy of MO: 977 unocc 1.281681e-02 3.487660e-01 Energy of MO: 978 unocc 1.322545e-02 3.598856e-01 Energy of MO: 979 unocc 1.362790e-02 3.708369e-01 Energy of MO: 980 unocc 1.377374e-02 3.748056e-01 Energy of MO: 981 unocc 1.466636e-02 3.990950e-01 Energy of MO: 982 unocc 1.621591e-02 4.412608e-01 Energy of MO: 983 unocc 1.644274e-02 4.474333e-01 Energy of MO: 984 unocc 1.672207e-02 4.550344e-01 Energy of MO: 985 unocc 1.798398e-02 4.893729e-01 Energy of MO: 986 unocc 1.867726e-02 5.082381e-01 Energy of MO: 987 unocc 1.896960e-02 5.161933e-01 Energy of MO: 988 unocc 2.020615e-02 5.498416e-01 Energy of MO: 989 unocc 2.194839e-02 5.972510e-01 Energy of MO: 990 unocc 2.243508e-02 6.104946e-01 Energy of MO: 991 unocc 2.254358e-02 6.134468e-01 Energy of MO: 992 unocc 2.269831e-02 6.176575e-01 Energy of MO: 993 unocc 2.297129e-02 6.250856e-01 Energy of MO: 994 unocc 2.311299e-02 6.289416e-01 Energy of MO: 995 unocc 2.322075e-02 6.318738e-01 Energy of MO: 996 unocc 2.354516e-02 6.407015e-01 Energy of MO: 997 unocc 2.406907e-02 6.549580e-01 Energy of MO: 998 unocc 2.424845e-02 6.598392e-01 Energy of MO: 999 unocc 2.521281e-02 6.860810e-01 Energy of MO: 1000 unocc 2.526924e-02 6.876165e-01 Energy of MO: 1001 unocc 2.610885e-02 7.104638e-01 Energy of MO: 1002 unocc 2.629552e-02 7.155431e-01 Energy of MO: 1003 unocc 2.761710e-02 7.515056e-01 Energy of MO: 1004 unocc 2.771463e-02 7.541595e-01 Energy of MO: 1005 unocc 2.786099e-02 7.581421e-01 Energy of MO: 1006 unocc 3.002017e-02 8.168969e-01 Energy of MO: 1007 unocc 3.080047e-02 8.381301e-01 Energy of MO: 1008 unocc 3.113649e-02 8.472739e-01 Energy of MO: 1009 unocc 3.127961e-02 8.511683e-01 Energy of MO: 1010 unocc 3.160079e-02 8.599080e-01 Energy of MO: 1011 unocc 3.372073e-02 9.175952e-01 Energy of MO: 1012 unocc 3.420074e-02 9.306569e-01 Energy of MO: 1013 unocc 3.598903e-02 9.793191e-01 Energy of MO: 1014 unocc 3.725235e-02 1.013696e+00 Energy of MO: 1015 unocc 3.777293e-02 1.027862e+00 Energy of MO: 1016 unocc 3.844665e-02 1.046195e+00 Energy of MO: 1017 unocc 3.885757e-02 1.057377e+00 Energy of MO: 1018 unocc 3.946066e-02 1.073788e+00 Energy of MO: 1019 unocc 4.126232e-02 1.122814e+00 Energy of MO: 1020 unocc 4.173340e-02 1.135633e+00 Energy of MO: 1021 unocc 4.327174e-02 1.177493e+00 Energy of MO: 1022 unocc 4.384139e-02 1.192994e+00 Energy of MO: 1023 unocc 4.431622e-02 1.205915e+00 Energy of MO: 1024 unocc 4.447684e-02 1.210286e+00 Energy of MO: 1025 unocc 4.505206e-02 1.225939e+00 Energy of MO: 1026 unocc 4.565053e-02 1.242224e+00 Energy of MO: 1027 unocc 4.732033e-02 1.287662e+00 Energy of MO: 1028 unocc 4.751646e-02 1.292999e+00 Energy of MO: 1029 unocc 4.837860e-02 1.316459e+00 Energy of MO: 1030 unocc 4.892815e-02 1.331413e+00 Energy of MO: 1031 unocc 4.941206e-02 1.344581e+00 Energy of MO: 1032 unocc 4.956572e-02 1.348763e+00 Energy of MO: 1033 unocc 4.998991e-02 1.360305e+00 Energy of MO: 1034 unocc 5.042252e-02 1.372077e+00 Energy of MO: 1035 unocc 5.154439e-02 1.402606e+00 Energy of MO: 1036 unocc 5.229084e-02 1.422917e+00 Energy of MO: 1037 unocc 5.241827e-02 1.426385e+00 Energy of MO: 1038 unocc 5.275163e-02 1.435456e+00 Energy of MO: 1039 unocc 5.303456e-02 1.443155e+00 Energy of MO: 1040 unocc 5.339740e-02 1.453029e+00 Energy of MO: 1041 unocc 5.362175e-02 1.459134e+00 Energy of MO: 1042 unocc 5.380733e-02 1.464184e+00 Energy of MO: 1043 unocc 5.394570e-02 1.467949e+00 Energy of MO: 1044 unocc 5.407587e-02 1.471491e+00 Energy of MO: 1045 unocc 5.422262e-02 1.475484e+00 Energy of MO: 1046 unocc 5.442757e-02 1.481061e+00 Energy of MO: 1047 unocc 5.458877e-02 1.485448e+00 Energy of MO: 1048 unocc 5.504534e-02 1.497872e+00 Energy of MO: 1049 unocc 5.537732e-02 1.506906e+00 Energy of MO: 1050 unocc 5.543820e-02 1.508562e+00 Energy of MO: 1051 unocc 5.645241e-02 1.536160e+00 Energy of MO: 1052 unocc 5.649066e-02 1.537201e+00 Energy of MO: 1053 unocc 5.653268e-02 1.538345e+00 Energy of MO: 1054 unocc 5.675517e-02 1.544399e+00 Energy of MO: 1055 unocc 5.710030e-02 1.553791e+00 Energy of MO: 1056 unocc 5.722457e-02 1.557172e+00 Energy of MO: 1057 unocc 5.786974e-02 1.574728e+00 Energy of MO: 1058 unocc 5.806278e-02 1.579981e+00 Energy of MO: 1059 unocc 5.831731e-02 1.586907e+00 Energy of MO: 1060 unocc 5.845223e-02 1.590579e+00 Energy of MO: 1061 unocc 5.905869e-02 1.607082e+00 Energy of MO: 1062 unocc 5.915131e-02 1.609602e+00 Energy of MO: 1063 unocc 5.965405e-02 1.623282e+00 Energy of MO: 1064 unocc 5.988633e-02 1.629603e+00 Energy of MO: 1065 unocc 5.997340e-02 1.631972e+00 Energy of MO: 1066 unocc 6.013525e-02 1.636376e+00 Energy of MO: 1067 unocc 6.039168e-02 1.643354e+00 Energy of MO: 1068 unocc 6.073703e-02 1.652752e+00 Energy of MO: 1069 unocc 6.237570e-02 1.697343e+00 Energy of MO: 1070 unocc 6.245940e-02 1.699620e+00 Energy of MO: 1071 unocc 6.273081e-02 1.707006e+00 Energy of MO: 1072 unocc 6.292601e-02 1.712318e+00 Energy of MO: 1073 unocc 6.392539e-02 1.739512e+00 Energy of MO: 1074 unocc 6.428740e-02 1.749363e+00 Energy of MO: 1075 unocc 6.475554e-02 1.762102e+00 Energy of MO: 1076 unocc 6.615836e-02 1.800275e+00 Energy of MO: 1077 unocc 6.645241e-02 1.808277e+00 Energy of MO: 1078 unocc 6.662630e-02 1.813008e+00 Energy of MO: 1079 unocc 6.801365e-02 1.850761e+00 Energy of MO: 1080 unocc 6.820156e-02 1.855874e+00 Energy of MO: 1081 unocc 6.850195e-02 1.864048e+00 Energy of MO: 1082 unocc 6.854497e-02 1.865219e+00 Energy of MO: 1083 unocc 7.041232e-02 1.916032e+00 Energy of MO: 1084 unocc 7.043921e-02 1.916764e+00 Energy of MO: 1085 unocc 7.107130e-02 1.933964e+00 Energy of MO: 1086 unocc 7.109476e-02 1.934602e+00 Energy of MO: 1087 unocc 7.258839e-02 1.975247e+00 Energy of MO: 1088 unocc 7.282817e-02 1.981771e+00 Energy of MO: 1089 unocc 7.345412e-02 1.998804e+00 Energy of MO: 1090 unocc 7.348581e-02 1.999667e+00 Energy of MO: 1091 unocc 7.409004e-02 2.016109e+00 Energy of MO: 1092 unocc 7.409682e-02 2.016293e+00 Energy of MO: 1093 unocc 7.554885e-02 2.055805e+00 Energy of MO: 1094 unocc 7.574891e-02 2.061249e+00 Energy of MO: 1095 unocc 7.619460e-02 2.073377e+00 Energy of MO: 1096 unocc 7.632027e-02 2.076797e+00 Energy of MO: 1097 unocc 7.654905e-02 2.083022e+00 Energy of MO: 1098 unocc 7.663345e-02 2.085319e+00 Energy of MO: 1099 unocc 7.695532e-02 2.094077e+00 Energy of MO: 1100 unocc 7.837976e-02 2.132839e+00 Energy of MO: 1101 unocc 7.917081e-02 2.154365e+00 Energy of MO: 1102 unocc 7.938148e-02 2.160097e+00 Energy of MO: 1103 unocc 7.941282e-02 2.160950e+00 Energy of MO: 1104 unocc 7.948580e-02 2.162936e+00 Energy of MO: 1105 unocc 7.960280e-02 2.166120e+00 Energy of MO: 1106 unocc 7.972600e-02 2.169472e+00 Energy of MO: 1107 unocc 7.976076e-02 2.170418e+00 Energy of MO: 1108 unocc 7.987868e-02 2.173627e+00 Energy of MO: 1109 unocc 8.019681e-02 2.182284e+00 Energy of MO: 1110 unocc 8.047305e-02 2.189801e+00 Energy of MO: 1111 unocc 8.052193e-02 2.191131e+00 Energy of MO: 1112 unocc 8.096480e-02 2.203182e+00 Energy of MO: 1113 unocc 8.122733e-02 2.210326e+00 Energy of MO: 1114 unocc 8.185374e-02 2.227372e+00 Energy of MO: 1115 unocc 8.216303e-02 2.235788e+00 Energy of MO: 1116 unocc 8.218831e-02 2.236476e+00 Energy of MO: 1117 unocc 8.232688e-02 2.240246e+00 Energy of MO: 1118 unocc 8.239260e-02 2.242035e+00 Energy of MO: 1119 unocc 8.263862e-02 2.248729e+00 Energy of MO: 1120 unocc 8.274986e-02 2.251756e+00 Energy of MO: 1121 unocc 8.303537e-02 2.259525e+00 Energy of MO: 1122 unocc 8.322195e-02 2.264603e+00 Energy of MO: 1123 unocc 8.351022e-02 2.272447e+00 Energy of MO: 1124 unocc 8.361209e-02 2.275219e+00 Energy of MO: 1125 unocc 8.372877e-02 2.278394e+00 Energy of MO: 1126 unocc 8.387224e-02 2.282298e+00 Energy of MO: 1127 unocc 8.394352e-02 2.284238e+00 Energy of MO: 1128 unocc 8.405119e-02 2.287168e+00 Energy of MO: 1129 unocc 8.407677e-02 2.287864e+00 Energy of MO: 1130 unocc 8.425150e-02 2.292618e+00 Energy of MO: 1131 unocc 8.429625e-02 2.293836e+00 Energy of MO: 1132 unocc 8.441420e-02 2.297046e+00 Energy of MO: 1133 unocc 8.452809e-02 2.300145e+00 Energy of MO: 1134 unocc 8.571864e-02 2.332542e+00 Energy of MO: 1135 unocc 8.595145e-02 2.338877e+00 Energy of MO: 1136 unocc 8.597029e-02 2.339389e+00 Energy of MO: 1137 unocc 8.621570e-02 2.346067e+00 Energy of MO: 1138 unocc 8.627465e-02 2.347671e+00 Energy of MO: 1139 unocc 8.633309e-02 2.349262e+00 Energy of MO: 1140 unocc 8.646099e-02 2.352742e+00 Energy of MO: 1141 unocc 8.660598e-02 2.356688e+00 Energy of MO: 1142 unocc 8.666500e-02 2.358294e+00 Energy of MO: 1143 unocc 8.753222e-02 2.381892e+00 Energy of MO: 1144 unocc 8.756606e-02 2.382813e+00 Energy of MO: 1145 unocc 8.763835e-02 2.384780e+00 Energy of MO: 1146 unocc 8.801796e-02 2.395110e+00 Energy of MO: 1147 unocc 8.806089e-02 2.396278e+00 Energy of MO: 1148 unocc 8.821254e-02 2.400405e+00 Energy of MO: 1149 unocc 8.822296e-02 2.400688e+00 Energy of MO: 1150 unocc 8.848073e-02 2.407702e+00 Energy of MO: 1151 unocc 8.851088e-02 2.408523e+00 Energy of MO: 1152 unocc 8.855893e-02 2.409830e+00 Energy of MO: 1153 unocc 8.859100e-02 2.410703e+00 Energy of MO: 1154 unocc 8.867312e-02 2.412938e+00 Energy of MO: 1155 unocc 8.868106e-02 2.413154e+00 Energy of MO: 1156 unocc 8.872734e-02 2.414413e+00 Energy of MO: 1157 unocc 8.876102e-02 2.415330e+00 Energy of MO: 1158 unocc 8.890598e-02 2.419274e+00 Energy of MO: 1159 unocc 8.923005e-02 2.428093e+00 Energy of MO: 1160 unocc 8.935283e-02 2.431434e+00 Energy of MO: 1161 unocc 8.939391e-02 2.432551e+00 Energy of MO: 1162 unocc 8.946415e-02 2.434463e+00 Energy of MO: 1163 unocc 8.961308e-02 2.438516e+00 Energy of MO: 1164 unocc 8.986293e-02 2.445314e+00 Energy of MO: 1165 unocc 8.997605e-02 2.448393e+00 Energy of MO: 1166 unocc 9.022655e-02 2.455209e+00 Energy of MO: 1167 unocc 9.026349e-02 2.456214e+00 Energy of MO: 1168 unocc 9.032628e-02 2.457923e+00 Energy of MO: 1169 unocc 9.032960e-02 2.458013e+00 Energy of MO: 1170 unocc 9.056978e-02 2.464549e+00 Energy of MO: 1171 unocc 9.068000e-02 2.467548e+00 Energy of MO: 1172 unocc 9.078692e-02 2.470458e+00 Energy of MO: 1173 unocc 9.107525e-02 2.478303e+00 Energy of MO: 1174 unocc 9.109928e-02 2.478957e+00 Energy of MO: 1175 unocc 9.120093e-02 2.481724e+00 Energy of MO: 1176 unocc 9.130017e-02 2.484424e+00 Energy of MO: 1177 unocc 9.153695e-02 2.490867e+00 Energy of MO: 1178 unocc 9.154904e-02 2.491196e+00 Energy of MO: 1179 unocc 9.157750e-02 2.491971e+00 Energy of MO: 1180 unocc 9.182163e-02 2.498614e+00 Energy of MO: 1181 unocc 9.219301e-02 2.508719e+00 Energy of MO: 1182 unocc 9.234790e-02 2.512934e+00 Energy of MO: 1183 unocc 9.239869e-02 2.514316e+00 Energy of MO: 1184 unocc 9.241732e-02 2.514823e+00 Energy of MO: 1185 unocc 9.256635e-02 2.518879e+00 Energy of MO: 1186 unocc 9.268511e-02 2.522110e+00 Energy of MO: 1187 unocc 9.282131e-02 2.525817e+00 Energy of MO: 1188 unocc 9.284423e-02 2.526440e+00 Energy of MO: 1189 unocc 9.311403e-02 2.533782e+00 Energy of MO: 1190 unocc 9.318615e-02 2.535745e+00 Energy of MO: 1191 unocc 9.349763e-02 2.544220e+00 Energy of MO: 1192 unocc 9.375492e-02 2.551222e+00 Energy of MO: 1193 unocc 9.386275e-02 2.554156e+00 Energy of MO: 1194 unocc 9.401449e-02 2.558285e+00 Energy of MO: 1195 unocc 9.405610e-02 2.559417e+00 Energy of MO: 1196 unocc 9.431101e-02 2.566354e+00 Energy of MO: 1197 unocc 9.462874e-02 2.575000e+00 Energy of MO: 1198 unocc 9.483851e-02 2.580708e+00 Energy of MO: 1199 unocc 9.492362e-02 2.583024e+00 Energy of MO: 1200 unocc 9.493441e-02 2.583317e+00 Energy of MO: 1201 unocc 9.543505e-02 2.596941e+00 Energy of MO: 1202 unocc 9.578929e-02 2.606580e+00 Energy of MO: 1203 unocc 9.600429e-02 2.612431e+00 Energy of MO: 1204 unocc 9.602107e-02 2.612887e+00 Energy of MO: 1205 unocc 9.608427e-02 2.614607e+00 Energy of MO: 1206 unocc 9.616345e-02 2.616761e+00 Energy of MO: 1207 unocc 9.623929e-02 2.618825e+00 Energy of MO: 1208 unocc 9.674254e-02 2.632520e+00 Energy of MO: 1209 unocc 9.686010e-02 2.635718e+00 Energy of MO: 1210 unocc 9.710716e-02 2.642442e+00 Energy of MO: 1211 unocc 9.729137e-02 2.647454e+00 Energy of MO: 1212 unocc 9.757066e-02 2.655054e+00 Energy of MO: 1213 unocc 9.768920e-02 2.658280e+00 Energy of MO: 1214 unocc 9.776261e-02 2.660277e+00 Energy of MO: 1215 unocc 9.789569e-02 2.663899e+00 Energy of MO: 1216 unocc 9.811645e-02 2.669906e+00 Energy of MO: 1217 unocc 9.818476e-02 2.671765e+00 Energy of MO: 1218 unocc 9.823531e-02 2.673140e+00 Energy of MO: 1219 unocc 9.845917e-02 2.679232e+00 Energy of MO: 1220 unocc 9.877401e-02 2.687799e+00 Energy of MO: 1221 unocc 9.918894e-02 2.699090e+00 Energy of MO: 1222 unocc 9.941811e-02 2.705326e+00 Energy of MO: 1223 unocc 9.945052e-02 2.706208e+00 Energy of MO: 1224 unocc 9.987628e-02 2.717794e+00 Energy of MO: 1225 unocc 9.995455e-02 2.719923e+00 Energy of MO: 1226 unocc 9.998579e-02 2.720773e+00 Energy of MO: 1227 unocc 1.001313e-01 2.724733e+00 Energy of MO: 1228 unocc 1.004989e-01 2.734735e+00 Energy of MO: 1229 unocc 1.005908e-01 2.737237e+00 Energy of MO: 1230 unocc 1.006193e-01 2.738012e+00 Energy of MO: 1231 unocc 1.007612e-01 2.741872e+00 Energy of MO: 1232 unocc 1.007805e-01 2.742398e+00 Energy of MO: 1233 unocc 1.009643e-01 2.747401e+00 Energy of MO: 1234 unocc 1.010637e-01 2.750105e+00 Energy of MO: 1235 unocc 1.011873e-01 2.753470e+00 Energy of MO: 1236 unocc 1.015291e-01 2.762771e+00 Energy of MO: 1237 unocc 1.016515e-01 2.766101e+00 Energy of MO: 1238 unocc 1.017345e-01 2.768360e+00 Energy of MO: 1239 unocc 1.017832e-01 2.769685e+00 Energy of MO: 1240 unocc 1.020470e-01 2.776861e+00 Energy of MO: 1241 unocc 1.021347e-01 2.779248e+00 Energy of MO: 1242 unocc 1.021673e-01 2.780136e+00 Energy of MO: 1243 unocc 1.022529e-01 2.782466e+00 Energy of MO: 1244 unocc 1.023146e-01 2.784144e+00 Energy of MO: 1245 unocc 1.025340e-01 2.790115e+00 Energy of MO: 1246 unocc 1.026871e-01 2.794280e+00 Energy of MO: 1247 unocc 1.026918e-01 2.794409e+00 Energy of MO: 1248 unocc 1.034051e-01 2.813818e+00 Energy of MO: 1249 unocc 1.042542e-01 2.836925e+00 Energy of MO: 1250 unocc 1.043888e-01 2.840587e+00 Energy of MO: 1251 unocc 1.046385e-01 2.847382e+00 Energy of MO: 1252 unocc 1.051348e-01 2.860886e+00 Energy of MO: 1253 unocc 1.051557e-01 2.861456e+00 Energy of MO: 1254 unocc 1.052526e-01 2.864092e+00 Energy of MO: 1255 unocc 1.054813e-01 2.870316e+00 Energy of MO: 1256 unocc 1.059478e-01 2.883010e+00 Energy of MO: 1257 unocc 1.064699e-01 2.897215e+00 Energy of MO: 1258 unocc 1.067870e-01 2.905846e+00 Energy of MO: 1259 unocc 1.068317e-01 2.907063e+00 Energy of MO: 1260 unocc 1.072083e-01 2.917310e+00 Energy of MO: 1261 unocc 1.074736e-01 2.924529e+00 Energy of MO: 1262 unocc 1.074790e-01 2.924675e+00 Energy of MO: 1263 unocc 1.076279e-01 2.928726e+00 Energy of MO: 1264 unocc 1.082224e-01 2.944904e+00 Energy of MO: 1265 unocc 1.089976e-01 2.966000e+00 Energy of MO: 1266 unocc 1.093179e-01 2.974715e+00 Energy of MO: 1267 unocc 1.093741e-01 2.976245e+00 Energy of MO: 1268 unocc 1.100801e-01 2.995457e+00 Energy of MO: 1269 unocc 1.105646e-01 3.008641e+00 Energy of MO: 1270 unocc 1.110509e-01 3.021872e+00 Energy of MO: 1271 unocc 1.110998e-01 3.023204e+00 Energy of MO: 1272 unocc 1.119574e-01 3.046541e+00 Energy of MO: 1273 unocc 1.124762e-01 3.060658e+00 Energy of MO: 1274 unocc 1.126058e-01 3.064185e+00 Energy of MO: 1275 unocc 1.127474e-01 3.068039e+00 Energy of MO: 1276 unocc 1.128009e-01 3.069494e+00 Energy of MO: 1277 unocc 1.136232e-01 3.091870e+00 Energy of MO: 1278 unocc 1.136896e-01 3.093676e+00 Energy of MO: 1279 unocc 1.141667e-01 3.106658e+00 Energy of MO: 1280 unocc 1.145023e-01 3.115791e+00 Energy of MO: 1281 unocc 1.150172e-01 3.129803e+00 Energy of MO: 1282 unocc 1.150595e-01 3.130953e+00 Energy of MO: 1283 unocc 1.155372e-01 3.143952e+00 Energy of MO: 1284 unocc 1.157676e-01 3.150222e+00 Energy of MO: 1285 unocc 1.172029e-01 3.189278e+00 Energy of MO: 1286 unocc 1.172576e-01 3.190767e+00 Energy of MO: 1287 unocc 1.178415e-01 3.206656e+00 Energy of MO: 1288 unocc 1.181084e-01 3.213918e+00 Energy of MO: 1289 unocc 1.185380e-01 3.225609e+00 Energy of MO: 1290 unocc 1.192877e-01 3.246008e+00 Energy of MO: 1291 unocc 1.195730e-01 3.253774e+00 Energy of MO: 1292 unocc 1.196527e-01 3.255941e+00 Energy of MO: 1293 unocc 1.204143e-01 3.276665e+00 Energy of MO: 1294 unocc 1.212515e-01 3.299447e+00 Energy of MO: 1295 unocc 1.221198e-01 3.323076e+00 Energy of MO: 1296 unocc 1.223602e-01 3.329618e+00 Energy of MO: 1297 unocc 1.224546e-01 3.332186e+00 Energy of MO: 1298 unocc 1.234424e-01 3.359066e+00 Energy of MO: 1299 unocc 1.239183e-01 3.372017e+00 Energy of MO: 1300 unocc 1.240299e-01 3.375053e+00 Energy of MO: 1301 unocc 1.253717e-01 3.411564e+00 Energy of MO: 1302 unocc 1.261392e-01 3.432449e+00 Energy of MO: 1303 unocc 1.266386e-01 3.446040e+00 Energy of MO: 1304 unocc 1.267702e-01 3.449621e+00 Energy of MO: 1305 unocc 1.269306e-01 3.453984e+00 Energy of MO: 1306 unocc 1.270727e-01 3.457853e+00 Energy of MO: 1307 unocc 1.276773e-01 3.474305e+00 Energy of MO: 1308 unocc 1.278594e-01 3.479258e+00 Energy of MO: 1309 unocc 1.280100e-01 3.483356e+00 Energy of MO: 1310 unocc 1.293211e-01 3.519035e+00 Energy of MO: 1311 unocc 1.294271e-01 3.521919e+00 Energy of MO: 1312 unocc 1.304037e-01 3.548493e+00 Energy of MO: 1313 unocc 1.304382e-01 3.549433e+00 Energy of MO: 1314 unocc 1.305714e-01 3.553058e+00 Energy of MO: 1315 unocc 1.312656e-01 3.571947e+00 Energy of MO: 1316 unocc 1.312745e-01 3.572189e+00 Energy of MO: 1317 unocc 1.316198e-01 3.581585e+00 Energy of MO: 1318 unocc 1.324514e-01 3.604216e+00 Energy of MO: 1319 unocc 1.328981e-01 3.616371e+00 Energy of MO: 1320 unocc 1.329920e-01 3.618925e+00 Energy of MO: 1321 unocc 1.336730e-01 3.637458e+00 Energy of MO: 1322 unocc 1.337122e-01 3.638523e+00 Energy of MO: 1323 unocc 1.338484e-01 3.642231e+00 Energy of MO: 1324 unocc 1.338737e-01 3.642917e+00 Energy of MO: 1325 unocc 1.341667e-01 3.650890e+00 Energy of MO: 1326 unocc 1.342191e-01 3.652316e+00 Energy of MO: 1327 unocc 1.348272e-01 3.668863e+00 Energy of MO: 1328 unocc 1.349323e-01 3.671723e+00 Energy of MO: 1329 unocc 1.358383e-01 3.696379e+00 Energy of MO: 1330 unocc 1.358961e-01 3.697950e+00 Energy of MO: 1331 unocc 1.360432e-01 3.701952e+00 Energy of MO: 1332 unocc 1.360739e-01 3.702789e+00 Energy of MO: 1333 unocc 1.363190e-01 3.709457e+00 Energy of MO: 1334 unocc 1.365862e-01 3.716731e+00 Energy of MO: 1335 unocc 1.367539e-01 3.721293e+00 Energy of MO: 1336 unocc 1.371334e-01 3.731619e+00 Energy of MO: 1337 unocc 1.371491e-01 3.732047e+00 Energy of MO: 1338 unocc 1.376093e-01 3.744570e+00 Energy of MO: 1339 unocc 1.377154e-01 3.747457e+00 Energy of MO: 1340 unocc 1.378808e-01 3.751957e+00 Energy of MO: 1341 unocc 1.379129e-01 3.752832e+00 Energy of MO: 1342 unocc 1.379890e-01 3.754901e+00 Energy of MO: 1343 unocc 1.380596e-01 3.756823e+00 Energy of MO: 1344 unocc 1.381071e-01 3.758114e+00 Energy of MO: 1345 unocc 1.384805e-01 3.768276e+00 Energy of MO: 1346 unocc 1.385202e-01 3.769358e+00 Energy of MO: 1347 unocc 1.386207e-01 3.772092e+00 Energy of MO: 1348 unocc 1.388572e-01 3.778528e+00 Energy of MO: 1349 unocc 1.389470e-01 3.780970e+00 Energy of MO: 1350 unocc 1.391308e-01 3.785973e+00 Energy of MO: 1351 unocc 1.391753e-01 3.787182e+00 Energy of MO: 1352 unocc 1.392594e-01 3.789473e+00 Energy of MO: 1353 unocc 1.393360e-01 3.791557e+00 Energy of MO: 1354 unocc 1.394058e-01 3.793456e+00 Energy of MO: 1355 unocc 1.394463e-01 3.794557e+00 Energy of MO: 1356 unocc 1.395375e-01 3.797040e+00 Energy of MO: 1357 unocc 1.395788e-01 3.798164e+00 Energy of MO: 1358 unocc 1.397806e-01 3.803655e+00 Energy of MO: 1359 unocc 1.398077e-01 3.804391e+00 Energy of MO: 1360 unocc 1.398324e-01 3.805065e+00 Energy of MO: 1361 unocc 1.399723e-01 3.808869e+00 Energy of MO: 1362 unocc 1.403819e-01 3.820015e+00 Energy of MO: 1363 unocc 1.404421e-01 3.821655e+00 Energy of MO: 1364 unocc 1.405735e-01 3.825230e+00 Energy of MO: 1365 unocc 1.406908e-01 3.828421e+00 Energy of MO: 1366 unocc 1.408623e-01 3.833090e+00 Energy of MO: 1367 unocc 1.411127e-01 3.839903e+00 Energy of MO: 1368 unocc 1.411472e-01 3.840842e+00 Energy of MO: 1369 unocc 1.412543e-01 3.843755e+00 Energy of MO: 1370 unocc 1.413378e-01 3.846028e+00 Energy of MO: 1371 unocc 1.413561e-01 3.846525e+00 Energy of MO: 1372 unocc 1.414240e-01 3.848373e+00 Energy of MO: 1373 unocc 1.414819e-01 3.849950e+00 Energy of MO: 1374 unocc 1.415573e-01 3.852002e+00 Energy of MO: 1375 unocc 1.416099e-01 3.853433e+00 Energy of MO: 1376 unocc 1.418895e-01 3.861041e+00 Energy of MO: 1377 unocc 1.419001e-01 3.861329e+00 Energy of MO: 1378 unocc 1.420599e-01 3.865678e+00 Energy of MO: 1379 unocc 1.421507e-01 3.868149e+00 Energy of MO: 1380 unocc 1.424056e-01 3.875083e+00 Energy of MO: 1381 unocc 1.424912e-01 3.877413e+00 Energy of MO: 1382 unocc 1.425657e-01 3.879442e+00 Energy of MO: 1383 unocc 1.426009e-01 3.880398e+00 Energy of MO: 1384 unocc 1.427358e-01 3.884069e+00 Energy of MO: 1385 unocc 1.431360e-01 3.894960e+00 Energy of MO: 1386 unocc 1.432198e-01 3.897240e+00 Energy of MO: 1387 unocc 1.432309e-01 3.897543e+00 Energy of MO: 1388 unocc 1.433313e-01 3.900275e+00 Energy of MO: 1389 unocc 1.433838e-01 3.901702e+00 Energy of MO: 1390 unocc 1.434287e-01 3.902925e+00 Energy of MO: 1391 unocc 1.435350e-01 3.905818e+00 Energy of MO: 1392 unocc 1.436366e-01 3.908581e+00 Energy of MO: 1393 unocc 1.440811e-01 3.920679e+00 Energy of MO: 1394 unocc 1.441145e-01 3.921587e+00 Energy of MO: 1395 unocc 1.441643e-01 3.922941e+00 Energy of MO: 1396 unocc 1.442502e-01 3.925279e+00 Energy of MO: 1397 unocc 1.444155e-01 3.929776e+00 Energy of MO: 1398 unocc 1.446050e-01 3.934933e+00 Energy of MO: 1399 unocc 1.446298e-01 3.935608e+00 Energy of MO: 1400 unocc 1.447409e-01 3.938631e+00 Energy of MO: 1401 unocc 1.450005e-01 3.945695e+00 Energy of MO: 1402 unocc 1.450563e-01 3.947214e+00 Energy of MO: 1403 unocc 1.450697e-01 3.947579e+00 Energy of MO: 1404 unocc 1.452257e-01 3.951823e+00 Energy of MO: 1405 unocc 1.453652e-01 3.955620e+00 Energy of MO: 1406 unocc 1.455772e-01 3.961388e+00 Energy of MO: 1407 unocc 1.456306e-01 3.962841e+00 Energy of MO: 1408 unocc 1.457066e-01 3.964911e+00 Energy of MO: 1409 unocc 1.457236e-01 3.965374e+00 Energy of MO: 1410 unocc 1.457444e-01 3.965937e+00 Energy of MO: 1411 unocc 1.459284e-01 3.970946e+00 Energy of MO: 1412 unocc 1.463211e-01 3.981631e+00 Energy of MO: 1413 unocc 1.464820e-01 3.986010e+00 Energy of MO: 1414 unocc 1.465378e-01 3.987529e+00 Energy of MO: 1415 unocc 1.467351e-01 3.992896e+00 Energy of MO: 1416 unocc 1.467692e-01 3.993825e+00 Energy of MO: 1417 unocc 1.468825e-01 3.996907e+00 Energy of MO: 1418 unocc 1.469548e-01 3.998874e+00 Energy of MO: 1419 unocc 1.474295e-01 4.011792e+00 Energy of MO: 1420 unocc 1.475787e-01 4.015854e+00 Energy of MO: 1421 unocc 1.476050e-01 4.016568e+00 Energy of MO: 1422 unocc 1.478932e-01 4.024411e+00 Energy of MO: 1423 unocc 1.481360e-01 4.031018e+00 Energy of MO: 1424 unocc 1.483504e-01 4.036851e+00 Energy of MO: 1425 unocc 1.483631e-01 4.037197e+00 Energy of MO: 1426 unocc 1.483761e-01 4.037551e+00 Energy of MO: 1427 unocc 1.488085e-01 4.049318e+00 Energy of MO: 1428 unocc 1.491774e-01 4.059356e+00 Energy of MO: 1429 unocc 1.492331e-01 4.060871e+00 Energy of MO: 1430 unocc 1.494913e-01 4.067898e+00 Energy of MO: 1431 unocc 1.495477e-01 4.069433e+00 Energy of MO: 1432 unocc 1.495773e-01 4.070239e+00 Energy of MO: 1433 unocc 1.497711e-01 4.075511e+00 Energy of MO: 1434 unocc 1.498874e-01 4.078675e+00 Energy of MO: 1435 unocc 1.499211e-01 4.079594e+00 Energy of MO: 1436 unocc 1.500929e-01 4.084268e+00 Energy of MO: 1437 unocc 1.501084e-01 4.084691e+00 Energy of MO: 1438 unocc 1.504271e-01 4.093362e+00 Energy of MO: 1439 unocc 1.505031e-01 4.095431e+00 Energy of MO: 1440 unocc 1.505578e-01 4.096919e+00 Energy of MO: 1441 unocc 1.505829e-01 4.097602e+00 Energy of MO: 1442 unocc 1.507156e-01 4.101214e+00 Energy of MO: 1443 unocc 1.507423e-01 4.101940e+00 Energy of MO: 1444 unocc 1.510031e-01 4.109036e+00 Energy of MO: 1445 unocc 1.510376e-01 4.109975e+00 Energy of MO: 1446 unocc 1.511406e-01 4.112778e+00 Energy of MO: 1447 unocc 1.512723e-01 4.116363e+00 Energy of MO: 1448 unocc 1.514354e-01 4.120800e+00 Energy of MO: 1449 unocc 1.515510e-01 4.123945e+00 Energy of MO: 1450 unocc 1.517665e-01 4.129809e+00 Energy of MO: 1451 unocc 1.519453e-01 4.134674e+00 Energy of MO: 1452 unocc 1.530177e-01 4.163856e+00 Energy of MO: 1453 unocc 1.531969e-01 4.168734e+00 Energy of MO: 1454 unocc 1.533323e-01 4.172417e+00 Energy of MO: 1455 unocc 1.535901e-01 4.179434e+00 Energy of MO: 1456 unocc 1.537372e-01 4.183435e+00 Energy of MO: 1457 unocc 1.539226e-01 4.188481e+00 Energy of MO: 1458 unocc 1.539752e-01 4.189911e+00 Energy of MO: 1459 unocc 1.541640e-01 4.195051e+00 Energy of MO: 1460 unocc 1.548082e-01 4.212580e+00 Energy of MO: 1461 unocc 1.548363e-01 4.213344e+00 Energy of MO: 1462 unocc 1.549529e-01 4.216518e+00 Energy of MO: 1463 unocc 1.553297e-01 4.226769e+00 Energy of MO: 1464 unocc 1.556030e-01 4.234207e+00 Energy of MO: 1465 unocc 1.556324e-01 4.235006e+00 Energy of MO: 1466 unocc 1.558769e-01 4.241660e+00 Energy of MO: 1467 unocc 1.562238e-01 4.251100e+00 Energy of MO: 1468 unocc 1.566111e-01 4.261640e+00 Energy of MO: 1469 unocc 1.570349e-01 4.273172e+00 Energy of MO: 1470 unocc 1.571126e-01 4.275285e+00 Energy of MO: 1471 unocc 1.571465e-01 4.276208e+00 Energy of MO: 1472 unocc 1.573001e-01 4.280388e+00 Energy of MO: 1473 unocc 1.576261e-01 4.289259e+00 Energy of MO: 1474 unocc 1.577136e-01 4.291639e+00 Energy of MO: 1475 unocc 1.578071e-01 4.294185e+00 Energy of MO: 1476 unocc 1.582507e-01 4.306256e+00 Energy of MO: 1477 unocc 1.586609e-01 4.317417e+00 Energy of MO: 1478 unocc 1.589862e-01 4.326268e+00 Energy of MO: 1479 unocc 1.592975e-01 4.334740e+00 Energy of MO: 1480 unocc 1.594635e-01 4.339258e+00 Energy of MO: 1481 unocc 1.596311e-01 4.343817e+00 Energy of MO: 1482 unocc 1.599431e-01 4.352308e+00 Energy of MO: 1483 unocc 1.600944e-01 4.356424e+00 Energy of MO: 1484 unocc 1.602009e-01 4.359323e+00 Energy of MO: 1485 unocc 1.606021e-01 4.370241e+00 Energy of MO: 1486 unocc 1.611226e-01 4.384403e+00 Energy of MO: 1487 unocc 1.612781e-01 4.388635e+00 Energy of MO: 1488 unocc 1.613442e-01 4.390435e+00 Energy of MO: 1489 unocc 1.615069e-01 4.394860e+00 Energy of MO: 1490 unocc 1.615562e-01 4.396204e+00 Energy of MO: 1491 unocc 1.617260e-01 4.400824e+00 Energy of MO: 1492 unocc 1.618556e-01 4.404350e+00 Energy of MO: 1493 unocc 1.620315e-01 4.409136e+00 Energy of MO: 1494 unocc 1.621937e-01 4.413549e+00 Energy of MO: 1495 unocc 1.623495e-01 4.417790e+00 Energy of MO: 1496 unocc 1.626204e-01 4.425161e+00 Energy of MO: 1497 unocc 1.631872e-01 4.440585e+00 Energy of MO: 1498 unocc 1.633750e-01 4.445696e+00 Energy of MO: 1499 unocc 1.633922e-01 4.446164e+00 Energy of MO: 1500 unocc 1.634928e-01 4.448902e+00 Energy of MO: 1501 unocc 1.639213e-01 4.460561e+00 Energy of MO: 1502 unocc 1.640791e-01 4.464856e+00 Energy of MO: 1503 unocc 1.642172e-01 4.468612e+00 Energy of MO: 1504 unocc 1.645959e-01 4.478917e+00 Energy of MO: 1505 unocc 1.648420e-01 4.485615e+00 Energy of MO: 1506 unocc 1.649672e-01 4.489022e+00 Energy of MO: 1507 unocc 1.651647e-01 4.494396e+00 Energy of MO: 1508 unocc 1.655061e-01 4.503686e+00 Energy of MO: 1509 unocc 1.660407e-01 4.518234e+00 Energy of MO: 1510 unocc 1.662412e-01 4.523688e+00 Energy of MO: 1511 unocc 1.663429e-01 4.526458e+00 Energy of MO: 1512 unocc 1.667991e-01 4.538870e+00 Energy of MO: 1513 unocc 1.668391e-01 4.539958e+00 Energy of MO: 1514 unocc 1.670631e-01 4.546054e+00 Energy of MO: 1515 unocc 1.671205e-01 4.547617e+00 Energy of MO: 1516 unocc 1.674758e-01 4.557286e+00 Energy of MO: 1517 unocc 1.675692e-01 4.559827e+00 Energy of MO: 1518 unocc 1.676908e-01 4.563134e+00 Energy of MO: 1519 unocc 1.679232e-01 4.569460e+00 Energy of MO: 1520 unocc 1.679449e-01 4.570049e+00 Energy of MO: 1521 unocc 1.681298e-01 4.575081e+00 Energy of MO: 1522 unocc 1.682083e-01 4.577216e+00 Energy of MO: 1523 unocc 1.683681e-01 4.581565e+00 Energy of MO: 1524 unocc 1.686288e-01 4.588659e+00 Energy of MO: 1525 unocc 1.691566e-01 4.603021e+00 Energy of MO: 1526 unocc 1.696287e-01 4.615870e+00 Energy of MO: 1527 unocc 1.697932e-01 4.620344e+00 Energy of MO: 1528 unocc 1.698576e-01 4.622097e+00 Energy of MO: 1529 unocc 1.698867e-01 4.622889e+00 Energy of MO: 1530 unocc 1.701726e-01 4.630668e+00 Energy of MO: 1531 unocc 1.705096e-01 4.639841e+00 Energy of MO: 1532 unocc 1.709381e-01 4.651499e+00 Energy of MO: 1533 unocc 1.715290e-01 4.667579e+00 Energy of MO: 1534 unocc 1.716313e-01 4.670364e+00 Energy of MO: 1535 unocc 1.717587e-01 4.673830e+00 Energy of MO: 1536 unocc 1.719011e-01 4.677703e+00 Energy of MO: 1537 unocc 1.720525e-01 4.681824e+00 Energy of MO: 1538 unocc 1.722075e-01 4.686043e+00 Energy of MO: 1539 unocc 1.725870e-01 4.696370e+00 Energy of MO: 1540 unocc 1.726708e-01 4.698650e+00 Energy of MO: 1541 unocc 1.737862e-01 4.729000e+00 Energy of MO: 1542 unocc 1.738722e-01 4.731341e+00 Energy of MO: 1543 unocc 1.739958e-01 4.734704e+00 Energy of MO: 1544 unocc 1.741865e-01 4.739895e+00 Energy of MO: 1545 unocc 1.745646e-01 4.750183e+00 Energy of MO: 1546 unocc 1.746468e-01 4.752419e+00 Energy of MO: 1547 unocc 1.746951e-01 4.753734e+00 Energy of MO: 1548 unocc 1.749341e-01 4.760238e+00 Energy of MO: 1549 unocc 1.752176e-01 4.767952e+00 Energy of MO: 1550 unocc 1.756499e-01 4.779715e+00 Energy of MO: 1551 unocc 1.757921e-01 4.783585e+00 Energy of MO: 1552 unocc 1.759102e-01 4.786797e+00 Energy of MO: 1553 unocc 1.764504e-01 4.801499e+00 Energy of MO: 1554 unocc 1.767664e-01 4.810097e+00 Energy of MO: 1555 unocc 1.769022e-01 4.813793e+00 Energy of MO: 1556 unocc 1.770849e-01 4.818764e+00 Energy of MO: 1557 unocc 1.772285e-01 4.822672e+00 Energy of MO: 1558 unocc 1.778144e-01 4.838615e+00 Energy of MO: 1559 unocc 1.780384e-01 4.844711e+00 Energy of MO: 1560 unocc 1.785815e-01 4.859488e+00 Energy of MO: 1561 unocc 1.790092e-01 4.871128e+00 Energy of MO: 1562 unocc 1.792068e-01 4.876504e+00 Energy of MO: 1563 unocc 1.793098e-01 4.879307e+00 Energy of MO: 1564 unocc 1.794926e-01 4.884280e+00 Energy of MO: 1565 unocc 1.796887e-01 4.889619e+00 Energy of MO: 1566 unocc 1.808209e-01 4.920425e+00 Energy of MO: 1567 unocc 1.810321e-01 4.926173e+00 Energy of MO: 1568 unocc 1.812918e-01 4.933240e+00 Energy of MO: 1569 unocc 1.822253e-01 4.958643e+00 Energy of MO: 1570 unocc 1.825775e-01 4.968228e+00 Energy of MO: 1571 unocc 1.828253e-01 4.974970e+00 Energy of MO: 1572 unocc 1.831656e-01 4.984229e+00 Energy of MO: 1573 unocc 1.832327e-01 4.986054e+00 Energy of MO: 1574 unocc 1.835745e-01 4.995356e+00 Energy of MO: 1575 unocc 1.837586e-01 5.000365e+00 Energy of MO: 1576 unocc 1.838364e-01 5.002483e+00 Energy of MO: 1577 unocc 1.840034e-01 5.007028e+00 Energy of MO: 1578 unocc 1.848213e-01 5.029284e+00 Energy of MO: 1579 unocc 1.850147e-01 5.034547e+00 Energy of MO: 1580 unocc 1.860862e-01 5.063705e+00 Energy of MO: 1581 unocc 1.864089e-01 5.072484e+00 Energy of MO: 1582 unocc 1.867633e-01 5.082129e+00 Energy of MO: 1583 unocc 1.867868e-01 5.082769e+00 Energy of MO: 1584 unocc 1.870031e-01 5.088653e+00 Energy of MO: 1585 unocc 1.870779e-01 5.090688e+00 Energy of MO: 1586 unocc 1.870995e-01 5.091276e+00 Energy of MO: 1587 unocc 1.878202e-01 5.110890e+00 Energy of MO: 1588 unocc 1.883441e-01 5.125145e+00 Energy of MO: 1589 unocc 1.886655e-01 5.133889e+00 Energy of MO: 1590 unocc 1.889360e-01 5.141251e+00 Energy of MO: 1591 unocc 1.890722e-01 5.144959e+00 Energy of MO: 1592 unocc 1.894820e-01 5.156108e+00 Energy of MO: 1593 unocc 1.900220e-01 5.170804e+00 Energy of MO: 1594 unocc 1.900886e-01 5.172615e+00 Energy of MO: 1595 unocc 1.902452e-01 5.176876e+00 Energy of MO: 1596 unocc 1.905922e-01 5.186319e+00 Energy of MO: 1597 unocc 1.908397e-01 5.193053e+00 Energy of MO: 1598 unocc 1.908726e-01 5.193949e+00 Energy of MO: 1599 unocc 1.911379e-01 5.201168e+00 Energy of MO: 1600 unocc 1.913934e-01 5.208122e+00 Energy of MO: 1601 unocc 1.916290e-01 5.214533e+00 Energy of MO: 1602 unocc 1.918049e-01 5.219319e+00 Energy of MO: 1603 unocc 1.926743e-01 5.242975e+00 Energy of MO: 1604 unocc 1.928174e-01 5.246870e+00 Energy of MO: 1605 unocc 1.928340e-01 5.247323e+00 Energy of MO: 1606 unocc 1.930658e-01 5.253631e+00 Energy of MO: 1607 unocc 1.934458e-01 5.263971e+00 Energy of MO: 1608 unocc 1.934781e-01 5.264850e+00 Energy of MO: 1609 unocc 1.935476e-01 5.266739e+00 Energy of MO: 1610 unocc 1.940534e-01 5.280505e+00 Energy of MO: 1611 unocc 1.941738e-01 5.283780e+00 Energy of MO: 1612 unocc 1.947917e-01 5.300593e+00 Energy of MO: 1613 unocc 1.948115e-01 5.301132e+00 Energy of MO: 1614 unocc 1.951724e-01 5.310953e+00 Energy of MO: 1615 unocc 1.952364e-01 5.312696e+00 Energy of MO: 1616 unocc 1.952531e-01 5.313151e+00 Energy of MO: 1617 unocc 1.955428e-01 5.321034e+00 Energy of MO: 1618 unocc 1.958051e-01 5.328171e+00 Energy of MO: 1619 unocc 1.960850e-01 5.335788e+00 Energy of MO: 1620 unocc 1.961215e-01 5.336781e+00 Energy of MO: 1621 unocc 1.964585e-01 5.345951e+00 Energy of MO: 1622 unocc 1.971660e-01 5.365203e+00 Energy of MO: 1623 unocc 1.972880e-01 5.368523e+00 Energy of MO: 1624 unocc 1.978332e-01 5.383358e+00 Energy of MO: 1625 unocc 1.979065e-01 5.385354e+00 Energy of MO: 1626 unocc 1.986581e-01 5.405805e+00 Energy of MO: 1627 unocc 1.986892e-01 5.406652e+00 Energy of MO: 1628 unocc 1.987354e-01 5.407909e+00 Energy of MO: 1629 unocc 1.988742e-01 5.411686e+00 Energy of MO: 1630 unocc 1.994500e-01 5.427355e+00 Energy of MO: 1631 unocc 1.996019e-01 5.431488e+00 Energy of MO: 1632 unocc 2.002474e-01 5.449053e+00 Energy of MO: 1633 unocc 2.002559e-01 5.449285e+00 Energy of MO: 1634 unocc 2.003544e-01 5.451965e+00 Energy of MO: 1635 unocc 2.003963e-01 5.453106e+00 Energy of MO: 1636 unocc 2.004777e-01 5.455320e+00 Energy of MO: 1637 unocc 2.005500e-01 5.457286e+00 Energy of MO: 1638 unocc 2.011673e-01 5.474086e+00 Energy of MO: 1639 unocc 2.016862e-01 5.488205e+00 Energy of MO: 1640 unocc 2.018662e-01 5.493103e+00 Energy of MO: 1641 unocc 2.019857e-01 5.496354e+00 Energy of MO: 1642 unocc 2.020546e-01 5.498228e+00 Energy of MO: 1643 unocc 2.023066e-01 5.505087e+00 Energy of MO: 1644 unocc 2.024164e-01 5.508074e+00 Energy of MO: 1645 unocc 2.024587e-01 5.509226e+00 Energy of MO: 1646 unocc 2.024862e-01 5.509975e+00 Energy of MO: 1647 unocc 2.025782e-01 5.512477e+00 Energy of MO: 1648 unocc 2.026393e-01 5.514140e+00 Energy of MO: 1649 unocc 2.031181e-01 5.527169e+00 Energy of MO: 1650 unocc 2.036863e-01 5.542630e+00 Energy of MO: 1651 unocc 2.038039e-01 5.545830e+00 Energy of MO: 1652 unocc 2.039114e-01 5.548756e+00 Energy of MO: 1653 unocc 2.045606e-01 5.566423e+00 Energy of MO: 1654 unocc 2.047291e-01 5.571007e+00 Energy of MO: 1655 unocc 2.048679e-01 5.574783e+00 Energy of MO: 1656 unocc 2.051022e-01 5.581159e+00 Energy of MO: 1657 unocc 2.052324e-01 5.584703e+00 Energy of MO: 1658 unocc 2.057760e-01 5.599495e+00 Energy of MO: 1659 unocc 2.058490e-01 5.601481e+00 Energy of MO: 1660 unocc 2.060252e-01 5.606276e+00 Energy of MO: 1661 unocc 2.060906e-01 5.608055e+00 Energy of MO: 1662 unocc 2.074803e-01 5.645871e+00 Energy of MO: 1663 unocc 2.075134e-01 5.646772e+00 Energy of MO: 1664 unocc 2.076872e-01 5.651502e+00 Energy of MO: 1665 unocc 2.077742e-01 5.653869e+00 Energy of MO: 1666 unocc 2.088134e-01 5.682147e+00 Energy of MO: 1667 unocc 2.088512e-01 5.683176e+00 Energy of MO: 1668 unocc 2.089833e-01 5.686770e+00 Energy of MO: 1669 unocc 2.090417e-01 5.688359e+00 Energy of MO: 1670 unocc 2.092396e-01 5.693745e+00 Energy of MO: 1671 unocc 2.093243e-01 5.696050e+00 Energy of MO: 1672 unocc 2.110581e-01 5.743230e+00 Energy of MO: 1673 unocc 2.111109e-01 5.744665e+00 Energy of MO: 1674 unocc 2.111504e-01 5.745741e+00 Energy of MO: 1675 unocc 2.112325e-01 5.747976e+00 Energy of MO: 1676 unocc 2.113886e-01 5.752222e+00 Energy of MO: 1677 unocc 2.115018e-01 5.755303e+00 Energy of MO: 1678 unocc 2.117351e-01 5.761652e+00 Energy of MO: 1679 unocc 2.118998e-01 5.766133e+00 Energy of MO: 1680 unocc 2.125500e-01 5.783827e+00 Energy of MO: 1681 unocc 2.125937e-01 5.785016e+00 Energy of MO: 1682 unocc 2.135007e-01 5.809697e+00 Energy of MO: 1683 unocc 2.135207e-01 5.810241e+00 Energy of MO: 1684 unocc 2.143787e-01 5.833589e+00 Energy of MO: 1685 unocc 2.144443e-01 5.835372e+00 Energy of MO: 1686 unocc 2.155197e-01 5.864636e+00 Energy of MO: 1687 unocc 2.155317e-01 5.864963e+00 Energy of MO: 1688 unocc 2.157203e-01 5.870095e+00 Energy of MO: 1689 unocc 2.157524e-01 5.870969e+00 Energy of MO: 1690 unocc 2.158687e-01 5.874134e+00 Energy of MO: 1691 unocc 2.158975e-01 5.874916e+00 Energy of MO: 1692 unocc 2.169114e-01 5.902506e+00 Energy of MO: 1693 unocc 2.169941e-01 5.904757e+00 Energy of MO: 1694 unocc 2.182410e-01 5.938689e+00 Energy of MO: 1695 unocc 2.183246e-01 5.940963e+00 Energy of MO: 1696 unocc 2.186737e-01 5.950461e+00 Energy of MO: 1697 unocc 2.188295e-01 5.954701e+00 Energy of MO: 1698 unocc 2.200568e-01 5.988099e+00 Energy of MO: 1699 unocc 2.201404e-01 5.990373e+00 Energy of MO: 1700 unocc 2.206432e-01 6.004054e+00 Energy of MO: 1701 unocc 2.207142e-01 6.005987e+00 Energy of MO: 1702 unocc 2.208294e-01 6.009122e+00 Energy of MO: 1703 unocc 2.209164e-01 6.011489e+00 Energy of MO: 1704 unocc 2.223409e-01 6.050253e+00 Energy of MO: 1705 unocc 2.224282e-01 6.052626e+00 Energy of MO: 1706 unocc 2.224411e-01 6.052977e+00 Energy of MO: 1707 unocc 2.225141e-01 6.054967e+00 | [a.u.] | [eV] | Electronic energy(SCF): -1.862981e+03 -5.069469e+04 Note that this electronic energy includs core-repulsions and vdW correction. | [a.u.] | [eV] | Core repulsion energy: 7.422440e+04 2.019765e+06 | [a.u.] | [eV] | Empirical van der Waals correction: -1.089750e+00 -2.965384e+01 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Total Dipole moment(SCF): 2.253283e+02 1.039456e+00 -3.003114e-02 2.253307e+02 5.727276e+02 2.642034e+00 -7.633157e-02 5.727337e+02 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Electronic Dipole moment(SCF): 4.276415e+02 2.364373e+00 -3.048451e-02 4.276481e+02 1.086957e+03 6.009638e+00 -7.748391e-02 1.086973e+03 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Core Dipole moment: -2.023132e+02 -1.324917e+00 4.533672e-04 2.023175e+02 -5.142289e+02 -3.367604e+00 1.152345e-03 5.142400e+02 | i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| Mulliken charge: 0 C 4.000000e+00 -9.049202e-02 Mulliken charge: 1 C 4.000000e+00 -8.953602e-02 Mulliken charge: 2 C 4.000000e+00 -8.337382e-02 Mulliken charge: 3 C 4.000000e+00 -1.492491e-02 Mulliken charge: 4 C 4.000000e+00 -2.983112e-03 Mulliken charge: 5 C 4.000000e+00 -1.343159e-02 Mulliken charge: 6 C 4.000000e+00 -8.949653e-02 Mulliken charge: 7 C 4.000000e+00 -8.344983e-02 Mulliken charge: 8 C 4.000000e+00 -1.346182e-02 Mulliken charge: 9 C 4.000000e+00 -5.502119e-03 Mulliken charge: 10 C 4.000000e+00 -1.325904e-02 Mulliken charge: 11 C 4.000000e+00 -5.698170e-03 Mulliken charge: 12 C 4.000000e+00 -6.045758e-03 Mulliken charge: 13 C 4.000000e+00 1.884913e-04 Mulliken charge: 14 C 4.000000e+00 -2.874364e-03 Mulliken charge: 15 C 4.000000e+00 -8.987861e-02 Mulliken charge: 16 C 4.000000e+00 -8.337343e-02 Mulliken charge: 17 C 4.000000e+00 -1.299210e-02 Mulliken charge: 18 C 4.000000e+00 -6.083873e-03 Mulliken charge: 19 C 4.000000e+00 -1.269623e-02 Mulliken charge: 20 C 4.000000e+00 -7.650280e-03 Mulliken charge: 21 C 4.000000e+00 -5.289921e-03 Mulliken charge: 22 C 4.000000e+00 3.984634e-04 Mulliken charge: 23 C 4.000000e+00 -2.255950e-03 Mulliken charge: 24 C 4.000000e+00 5.344039e-03 Mulliken charge: 25 C 4.000000e+00 -3.894459e-03 Mulliken charge: 26 C 4.000000e+00 2.811072e-03 Mulliken charge: 27 C 4.000000e+00 -4.842234e-03 Mulliken charge: 28 C 4.000000e+00 -9.242876e-02 Mulliken charge: 29 C 4.000000e+00 -8.220489e-02 Mulliken charge: 30 C 4.000000e+00 -1.419989e-02 Mulliken charge: 31 C 4.000000e+00 -5.645752e-03 Mulliken charge: 32 C 4.000000e+00 -1.417085e-02 Mulliken charge: 33 C 4.000000e+00 -8.047094e-03 Mulliken charge: 34 C 4.000000e+00 -4.707687e-03 Mulliken charge: 35 C 4.000000e+00 1.087303e-04 Mulliken charge: 36 C 4.000000e+00 -1.939681e-03 Mulliken charge: 37 C 4.000000e+00 4.600780e-03 Mulliken charge: 38 C 4.000000e+00 -3.862596e-03 Mulliken charge: 39 C 4.000000e+00 1.625064e-03 Mulliken charge: 40 C 4.000000e+00 -4.413717e-03 Mulliken charge: 41 C 4.000000e+00 8.730413e-04 Mulliken charge: 42 C 4.000000e+00 -3.127154e-03 Mulliken charge: 43 C 4.000000e+00 2.813672e-03 Mulliken charge: 44 C 4.000000e+00 -2.688302e-03 Mulliken charge: 45 C 4.000000e+00 -3.564507e-02 Mulliken charge: 46 C 4.000000e+00 -6.487798e-02 Mulliken charge: 47 C 4.000000e+00 -1.242748e-02 Mulliken charge: 48 C 4.000000e+00 -5.735262e-03 Mulliken charge: 49 C 4.000000e+00 -1.431629e-02 Mulliken charge: 50 C 4.000000e+00 -7.953851e-03 Mulliken charge: 51 C 4.000000e+00 -5.962635e-03 Mulliken charge: 52 C 4.000000e+00 1.552254e-04 Mulliken charge: 53 C 4.000000e+00 -5.121632e-03 Mulliken charge: 54 C 4.000000e+00 6.556648e-03 Mulliken charge: 55 C 4.000000e+00 -2.388530e-03 Mulliken charge: 56 C 4.000000e+00 -7.783768e-04 Mulliken charge: 57 C 4.000000e+00 -4.742646e-03 Mulliken charge: 58 C 4.000000e+00 5.992117e-04 Mulliken charge: 59 C 4.000000e+00 -2.946381e-03 Mulliken charge: 60 C 4.000000e+00 2.610474e-03 Mulliken charge: 61 C 4.000000e+00 -2.916393e-03 Mulliken charge: 62 C 4.000000e+00 1.974913e-03 Mulliken charge: 63 C 4.000000e+00 -3.228762e-03 Mulliken charge: 64 C 4.000000e+00 9.022188e-04 Mulliken charge: 65 C 4.000000e+00 -2.544712e-03 Mulliken charge: 66 C 4.000000e+00 -5.042598e-03 Mulliken charge: 67 C 4.000000e+00 -7.083734e-03 Mulliken charge: 68 C 4.000000e+00 -6.042564e-03 Mulliken charge: 69 C 4.000000e+00 -4.346599e-03 Mulliken charge: 70 C 4.000000e+00 3.514304e-03 Mulliken charge: 71 C 4.000000e+00 -3.175587e-03 Mulliken charge: 72 C 4.000000e+00 4.485336e-03 Mulliken charge: 73 C 4.000000e+00 -6.109730e-03 Mulliken charge: 74 C 4.000000e+00 -1.019785e-03 Mulliken charge: 75 C 4.000000e+00 -3.240182e-03 Mulliken charge: 76 C 4.000000e+00 7.021299e-03 Mulliken charge: 77 C 4.000000e+00 -2.523344e-03 Mulliken charge: 78 C 4.000000e+00 7.304134e-04 Mulliken charge: 79 C 4.000000e+00 -3.095330e-03 Mulliken charge: 80 C 4.000000e+00 9.181883e-04 Mulliken charge: 81 C 4.000000e+00 -3.458771e-03 Mulliken charge: 82 C 4.000000e+00 3.740781e-04 Mulliken charge: 83 C 4.000000e+00 -2.516676e-03 Mulliken charge: 84 C 4.000000e+00 1.362477e-03 Mulliken charge: 85 C 4.000000e+00 -1.863510e-03 Mulliken charge: 86 C 4.000000e+00 1.368098e-03 Mulliken charge: 87 C 4.000000e+00 -1.899062e-03 Mulliken charge: 88 C 4.000000e+00 4.954404e-03 Mulliken charge: 89 C 4.000000e+00 -3.781004e-03 Mulliken charge: 90 C 4.000000e+00 4.397915e-03 Mulliken charge: 91 C 4.000000e+00 -5.106774e-03 Mulliken charge: 92 C 4.000000e+00 8.559406e-04 Mulliken charge: 93 C 4.000000e+00 -3.720929e-03 Mulliken charge: 94 C 4.000000e+00 1.350648e-03 Mulliken charge: 95 C 4.000000e+00 -4.460140e-03 Mulliken charge: 96 C 4.000000e+00 3.968101e-03 Mulliken charge: 97 C 4.000000e+00 -1.060374e-03 Mulliken charge: 98 C 4.000000e+00 3.812259e-03 Mulliken charge: 99 C 4.000000e+00 -2.594050e-03 Mulliken charge: 100 C 4.000000e+00 2.921536e-03 Mulliken charge: 101 C 4.000000e+00 3.255283e-03 Mulliken charge: 102 C 4.000000e+00 -1.538675e-03 Mulliken charge: 103 C 4.000000e+00 -3.331364e-03 Mulliken charge: 104 C 4.000000e+00 5.526135e-04 Mulliken charge: 105 C 4.000000e+00 -2.388364e-03 Mulliken charge: 106 C 4.000000e+00 1.553855e-04 Mulliken charge: 107 C 4.000000e+00 -1.776673e-03 Mulliken charge: 108 C 4.000000e+00 4.029771e-04 Mulliken charge: 109 C 4.000000e+00 -1.133517e-03 Mulliken charge: 110 C 4.000000e+00 1.028664e-03 Mulliken charge: 111 C 4.000000e+00 -3.516200e-03 Mulliken charge: 112 C 4.000000e+00 2.594885e-03 Mulliken charge: 113 C 4.000000e+00 -2.608996e-03 Mulliken charge: 114 C 4.000000e+00 2.435555e-03 Mulliken charge: 115 C 4.000000e+00 -3.031654e-03 Mulliken charge: 116 C 4.000000e+00 2.121385e-04 Mulliken charge: 117 C 4.000000e+00 -4.588854e-03 Mulliken charge: 118 C 4.000000e+00 3.042023e-04 Mulliken charge: 119 C 4.000000e+00 -1.038098e-03 Mulliken charge: 120 C 4.000000e+00 8.589985e-03 Mulliken charge: 121 C 4.000000e+00 -2.954254e-03 Mulliken charge: 122 C 4.000000e+00 2.591245e-03 Mulliken charge: 123 C 4.000000e+00 -6.911599e-04 Mulliken charge: 124 C 4.000000e+00 -1.062123e-03 Mulliken charge: 125 C 4.000000e+00 1.187669e-03 Mulliken charge: 126 C 4.000000e+00 2.820639e-04 Mulliken charge: 127 C 4.000000e+00 -2.128052e-03 Mulliken charge: 128 C 4.000000e+00 -6.683987e-04 Mulliken charge: 129 C 4.000000e+00 -1.290341e-03 Mulliken charge: 130 C 4.000000e+00 -2.217295e-04 Mulliken charge: 131 C 4.000000e+00 -7.608093e-04 Mulliken charge: 132 C 4.000000e+00 2.399218e-03 Mulliken charge: 133 C 4.000000e+00 -3.227298e-03 Mulliken charge: 134 C 4.000000e+00 9.301196e-04 Mulliken charge: 135 C 4.000000e+00 -2.716082e-03 Mulliken charge: 136 C 4.000000e+00 1.058966e-03 Mulliken charge: 137 C 4.000000e+00 -1.986431e-03 Mulliken charge: 138 C 4.000000e+00 1.155813e-03 Mulliken charge: 139 C 4.000000e+00 -2.437773e-03 Mulliken charge: 140 C 4.000000e+00 3.522717e-04 Mulliken charge: 141 C 4.000000e+00 -3.044536e-03 Mulliken charge: 142 C 4.000000e+00 3.099370e-04 Mulliken charge: 143 C 4.000000e+00 -3.139576e-03 Mulliken charge: 144 C 4.000000e+00 3.278370e-03 Mulliken charge: 145 C 4.000000e+00 3.545777e-03 Mulliken charge: 146 C 4.000000e+00 6.282347e-04 Mulliken charge: 147 C 4.000000e+00 4.029934e-03 Mulliken charge: 148 C 4.000000e+00 -1.197047e-03 Mulliken charge: 149 C 4.000000e+00 -7.014286e-04 Mulliken charge: 150 C 4.000000e+00 -1.772315e-03 Mulliken charge: 151 C 4.000000e+00 -1.089571e-03 Mulliken charge: 152 C 4.000000e+00 -1.235190e-03 Mulliken charge: 153 C 4.000000e+00 -9.588994e-04 Mulliken charge: 154 C 4.000000e+00 1.397160e-03 Mulliken charge: 155 C 4.000000e+00 -1.809083e-03 Mulliken charge: 156 C 4.000000e+00 1.446511e-03 Mulliken charge: 157 C 4.000000e+00 -1.850146e-03 Mulliken charge: 158 C 4.000000e+00 6.411311e-04 Mulliken charge: 159 C 4.000000e+00 -1.984311e-03 Mulliken charge: 160 C 4.000000e+00 4.479440e-04 Mulliken charge: 161 C 4.000000e+00 -1.606842e-03 Mulliken charge: 162 C 4.000000e+00 4.399285e-04 Mulliken charge: 163 C 4.000000e+00 -1.409513e-03 Mulliken charge: 164 C 4.000000e+00 -1.552456e-03 Mulliken charge: 165 C 4.000000e+00 -1.594308e-03 Mulliken charge: 166 C 4.000000e+00 1.921652e-03 Mulliken charge: 167 C 4.000000e+00 -1.857973e-03 Mulliken charge: 168 C 4.000000e+00 -6.486136e-04 Mulliken charge: 169 C 4.000000e+00 2.369124e-03 Mulliken charge: 170 C 4.000000e+00 -1.378126e-03 Mulliken charge: 171 C 4.000000e+00 2.800291e-03 Mulliken charge: 172 C 4.000000e+00 3.081445e-03 Mulliken charge: 173 C 4.000000e+00 -7.033463e-04 Mulliken charge: 174 C 4.000000e+00 -2.656633e-03 Mulliken charge: 175 C 4.000000e+00 -3.069556e-04 Mulliken charge: 176 C 4.000000e+00 5.856851e-04 Mulliken charge: 177 C 4.000000e+00 -1.710144e-03 Mulliken charge: 178 C 4.000000e+00 4.629496e-04 Mulliken charge: 179 C 4.000000e+00 -1.222278e-03 Mulliken charge: 180 C 4.000000e+00 4.569509e-04 Mulliken charge: 181 C 4.000000e+00 -9.413653e-04 Mulliken charge: 182 C 4.000000e+00 6.666451e-05 Mulliken charge: 183 C 4.000000e+00 -9.701505e-04 Mulliken charge: 184 C 4.000000e+00 -3.688716e-04 Mulliken charge: 185 C 4.000000e+00 -7.985335e-04 Mulliken charge: 186 C 4.000000e+00 -7.752889e-04 Mulliken charge: 187 C 4.000000e+00 -5.981851e-04 Mulliken charge: 188 C 4.000000e+00 -1.977227e-03 Mulliken charge: 189 C 4.000000e+00 -2.249002e-03 Mulliken charge: 190 C 4.000000e+00 -2.142048e-05 Mulliken charge: 191 C 4.000000e+00 5.008965e-03 Mulliken charge: 192 C 4.000000e+00 -4.431797e-04 Mulliken charge: 193 C 4.000000e+00 7.385075e-04 Mulliken charge: 194 C 4.000000e+00 1.000766e-03 Mulliken charge: 195 C 4.000000e+00 -4.322677e-04 Mulliken charge: 196 C 4.000000e+00 -2.305298e-03 Mulliken charge: 197 C 4.000000e+00 4.489227e-03 Mulliken charge: 198 C 4.000000e+00 1.427234e-04 Mulliken charge: 199 C 4.000000e+00 3.968478e-03 Mulliken charge: 200 C 4.000000e+00 -1.730754e-03 Mulliken charge: 201 C 4.000000e+00 -1.323310e-02 Mulliken charge: 202 C 4.000000e+00 3.757052e-04 Mulliken charge: 203 C 4.000000e+00 -8.874094e-04 Mulliken charge: 204 C 4.000000e+00 3.131521e-06 Mulliken charge: 205 C 4.000000e+00 -7.801030e-04 Mulliken charge: 206 C 4.000000e+00 -2.390961e-04 Mulliken charge: 207 C 4.000000e+00 -5.630587e-04 Mulliken charge: 208 C 4.000000e+00 -4.475292e-04 Mulliken charge: 209 C 4.000000e+00 -2.367803e-04 Mulliken charge: 210 C 4.000000e+00 -7.539287e-04 Mulliken charge: 211 C 4.000000e+00 7.426104e-06 Mulliken charge: 212 C 4.000000e+00 -1.157329e-03 Mulliken charge: 213 C 4.000000e+00 3.416813e-04 Mulliken charge: 214 C 4.000000e+00 -2.134371e-03 Mulliken charge: 215 C 4.000000e+00 -3.582641e-04 Mulliken charge: 216 C 4.000000e+00 -2.134202e-03 Mulliken charge: 217 C 4.000000e+00 -1.246905e-03 Mulliken charge: 218 C 4.000000e+00 -2.158215e-03 Mulliken charge: 219 C 4.000000e+00 2.621707e-03 Mulliken charge: 220 C 4.000000e+00 2.912995e-03 Mulliken charge: 221 C 4.000000e+00 7.000884e-04 Mulliken charge: 222 C 4.000000e+00 -1.175393e-03 Mulliken charge: 223 C 4.000000e+00 2.097047e-03 Mulliken charge: 224 C 4.000000e+00 -4.433597e-03 Mulliken charge: 225 C 4.000000e+00 -1.431549e-03 Mulliken charge: 226 C 4.000000e+00 -3.116563e-03 Mulliken charge: 227 C 4.000000e+00 3.740129e-03 Mulliken charge: 228 C 4.000000e+00 -6.444252e-03 Mulliken charge: 229 C 4.000000e+00 -5.673500e-03 Mulliken charge: 230 C 4.000000e+00 -3.544758e-02 Mulliken charge: 231 C 4.000000e+00 -3.558876e-04 Mulliken charge: 232 C 4.000000e+00 -4.624028e-04 Mulliken charge: 233 C 4.000000e+00 -6.136078e-04 Mulliken charge: 234 C 4.000000e+00 -2.199054e-04 Mulliken charge: 235 C 4.000000e+00 -7.598433e-04 Mulliken charge: 236 C 4.000000e+00 7.045507e-05 Mulliken charge: 237 C 4.000000e+00 -8.745232e-04 Mulliken charge: 238 C 4.000000e+00 3.700350e-04 Mulliken charge: 239 C 4.000000e+00 -1.302242e-03 Mulliken charge: 240 C 4.000000e+00 3.358966e-04 Mulliken charge: 241 C 4.000000e+00 -1.827570e-03 Mulliken charge: 242 C 4.000000e+00 6.713502e-04 Mulliken charge: 243 C 4.000000e+00 -2.010375e-03 Mulliken charge: 244 C 4.000000e+00 1.345508e-03 Mulliken charge: 245 C 4.000000e+00 -2.635406e-03 Mulliken charge: 246 C 4.000000e+00 -5.807496e-04 Mulliken charge: 247 C 4.000000e+00 -2.818712e-03 Mulliken charge: 248 C 4.000000e+00 1.695583e-03 Mulliken charge: 249 C 4.000000e+00 -3.415990e-03 Mulliken charge: 250 C 4.000000e+00 1.081420e-03 Mulliken charge: 251 C 4.000000e+00 -4.857882e-03 Mulliken charge: 252 C 4.000000e+00 3.249874e-03 Mulliken charge: 253 C 4.000000e+00 -4.165531e-03 Mulliken charge: 254 C 4.000000e+00 -6.627544e-03 Mulliken charge: 255 C 4.000000e+00 -1.185727e-02 Mulliken charge: 256 C 4.000000e+00 -6.537435e-02 Mulliken charge: 257 C 4.000000e+00 -8.510040e-04 Mulliken charge: 258 C 4.000000e+00 6.809638e-05 Mulliken charge: 259 C 4.000000e+00 -9.799012e-04 Mulliken charge: 260 C 4.000000e+00 3.323663e-04 Mulliken charge: 261 C 4.000000e+00 -1.408602e-03 Mulliken charge: 262 C 4.000000e+00 2.726547e-04 Mulliken charge: 263 C 4.000000e+00 -1.694506e-03 Mulliken charge: 264 C 4.000000e+00 7.728215e-04 Mulliken charge: 265 C 4.000000e+00 -1.640444e-03 Mulliken charge: 266 C 4.000000e+00 1.445042e-03 Mulliken charge: 267 C 4.000000e+00 -1.922095e-03 Mulliken charge: 268 C 4.000000e+00 8.803213e-04 Mulliken charge: 269 C 4.000000e+00 -2.874836e-03 Mulliken charge: 270 C 4.000000e+00 9.161903e-04 Mulliken charge: 271 C 4.000000e+00 -3.463729e-03 Mulliken charge: 272 C 4.000000e+00 2.261760e-03 Mulliken charge: 273 C 4.000000e+00 -3.748743e-03 Mulliken charge: 274 C 4.000000e+00 4.206075e-04 Mulliken charge: 275 C 4.000000e+00 -2.719401e-03 Mulliken charge: 276 C 4.000000e+00 3.201343e-03 Mulliken charge: 277 C 4.000000e+00 -1.405069e-02 Mulliken charge: 278 C 4.000000e+00 -6.148920e-03 Mulliken charge: 279 C 4.000000e+00 -9.245824e-02 Mulliken charge: 280 C 4.000000e+00 -1.855143e-03 Mulliken charge: 281 C 4.000000e+00 3.362576e-06 Mulliken charge: 282 C 4.000000e+00 -1.937888e-03 Mulliken charge: 283 C 4.000000e+00 6.305353e-04 Mulliken charge: 284 C 4.000000e+00 -1.490306e-03 Mulliken charge: 285 C 4.000000e+00 1.204300e-03 Mulliken charge: 286 C 4.000000e+00 -1.886324e-03 Mulliken charge: 287 C 4.000000e+00 6.351214e-04 Mulliken charge: 288 C 4.000000e+00 -2.755431e-03 Mulliken charge: 289 C 4.000000e+00 1.072159e-03 Mulliken charge: 290 C 4.000000e+00 -2.944609e-03 Mulliken charge: 291 C 4.000000e+00 2.749999e-03 Mulliken charge: 292 C 4.000000e+00 -2.550166e-03 Mulliken charge: 293 C 4.000000e+00 1.846144e-03 Mulliken charge: 294 C 4.000000e+00 -4.628950e-03 Mulliken charge: 295 C 4.000000e+00 4.723252e-03 Mulliken charge: 296 C 4.000000e+00 -5.007379e-03 Mulliken charge: 297 C 4.000000e+00 -8.024863e-03 Mulliken charge: 298 C 4.000000e+00 -1.368246e-02 Mulliken charge: 299 C 4.000000e+00 -8.213508e-02 Mulliken charge: 300 C 4.000000e+00 2.595055e-03 Mulliken charge: 301 C 4.000000e+00 -2.543493e-03 Mulliken charge: 302 C 4.000000e+00 -3.755148e-05 Mulliken charge: 303 C 4.000000e+00 -2.343286e-03 Mulliken charge: 304 C 4.000000e+00 1.624506e-04 Mulliken charge: 305 C 4.000000e+00 -2.693243e-03 Mulliken charge: 306 C 4.000000e+00 1.174642e-03 Mulliken charge: 307 C 4.000000e+00 -2.585443e-03 Mulliken charge: 308 C 4.000000e+00 2.583253e-03 Mulliken charge: 309 C 4.000000e+00 -2.328672e-03 Mulliken charge: 310 C 4.000000e+00 1.148889e-03 Mulliken charge: 311 C 4.000000e+00 -3.742845e-03 Mulliken charge: 312 C 4.000000e+00 7.463040e-04 Mulliken charge: 313 C 4.000000e+00 -2.113001e-03 Mulliken charge: 314 C 4.000000e+00 1.506534e-03 Mulliken charge: 315 C 4.000000e+00 -1.338606e-02 Mulliken charge: 316 C 4.000000e+00 -5.396384e-03 Mulliken charge: 317 C 4.000000e+00 -8.947909e-02 Mulliken charge: 318 C 4.000000e+00 2.346478e-03 Mulliken charge: 319 C 4.000000e+00 -4.318160e-03 Mulliken charge: 320 C 4.000000e+00 4.407820e-04 Mulliken charge: 321 C 4.000000e+00 -2.844712e-03 Mulliken charge: 322 C 4.000000e+00 2.041956e-03 Mulliken charge: 323 C 4.000000e+00 -2.309521e-03 Mulliken charge: 324 C 4.000000e+00 6.527883e-04 Mulliken charge: 325 C 4.000000e+00 -3.739802e-03 Mulliken charge: 326 C 4.000000e+00 9.375803e-04 Mulliken charge: 327 C 4.000000e+00 -4.039271e-03 Mulliken charge: 328 C 4.000000e+00 4.669232e-03 Mulliken charge: 329 C 4.000000e+00 -4.711698e-03 Mulliken charge: 330 C 4.000000e+00 -7.908934e-03 Mulliken charge: 331 C 4.000000e+00 -1.304189e-02 Mulliken charge: 332 C 4.000000e+00 -8.361030e-02 Mulliken charge: 333 C 4.000000e+00 4.438915e-03 Mulliken charge: 334 C 4.000000e+00 -3.418076e-03 Mulliken charge: 335 C 4.000000e+00 -4.431542e-04 Mulliken charge: 336 C 4.000000e+00 -4.444465e-03 Mulliken charge: 337 C 4.000000e+00 1.499697e-03 Mulliken charge: 338 C 4.000000e+00 -3.796608e-03 Mulliken charge: 339 C 4.000000e+00 4.748014e-03 Mulliken charge: 340 C 4.000000e+00 -1.761291e-03 Mulliken charge: 341 C 4.000000e+00 4.729482e-04 Mulliken charge: 342 C 4.000000e+00 -1.295362e-02 Mulliken charge: 343 C 4.000000e+00 -5.793104e-03 Mulliken charge: 344 C 4.000000e+00 -8.927166e-02 Mulliken charge: 345 C 4.000000e+00 5.363559e-04 Mulliken charge: 346 C 4.000000e+00 -6.776855e-03 Mulliken charge: 347 C 4.000000e+00 3.960900e-03 Mulliken charge: 348 C 4.000000e+00 -2.388976e-03 Mulliken charge: 349 C 4.000000e+00 1.834549e-04 Mulliken charge: 350 C 4.000000e+00 -5.038614e-03 Mulliken charge: 351 C 4.000000e+00 -7.453381e-03 Mulliken charge: 352 C 4.000000e+00 -1.353332e-02 Mulliken charge: 353 C 4.000000e+00 -8.365790e-02 Mulliken charge: 354 C 4.000000e+00 -7.825354e-04 Mulliken charge: 355 C 4.000000e+00 -7.192825e-03 Mulliken charge: 356 C 4.000000e+00 -6.063944e-03 Mulliken charge: 357 C 4.000000e+00 -1.338892e-02 Mulliken charge: 358 C 4.000000e+00 -5.601239e-03 Mulliken charge: 359 C 4.000000e+00 -8.934119e-02 Mulliken charge: 360 C 4.000000e+00 -3.373215e-03 Mulliken charge: 361 C 4.000000e+00 -9.079187e-02 Mulliken charge: 362 C 4.000000e+00 -1.506396e-02 Mulliken charge: 363 C 4.000000e+00 -8.368379e-02 Mulliken charge: 364 C 4.000000e+00 -7.916782e-02 Mulliken charge: 365 C 4.000000e+00 -7.888759e-02 Mulliken charge: 366 H 1.000000e+00 1.140697e-01 Mulliken charge: 367 H 1.000000e+00 1.146565e-01 Mulliken charge: 368 H 1.000000e+00 1.141064e-01 Mulliken charge: 369 H 1.000000e+00 1.144718e-01 Mulliken charge: 370 H 1.000000e+00 1.139774e-01 Mulliken charge: 371 H 1.000000e+00 1.142935e-01 Mulliken charge: 372 H 1.000000e+00 1.138546e-01 Mulliken charge: 373 H 1.000000e+00 1.147186e-01 Mulliken charge: 374 H 1.000000e+00 1.138862e-01 Mulliken charge: 375 H 1.000000e+00 1.154113e-01 Mulliken charge: 376 H 1.000000e+00 1.154989e-01 Mulliken charge: 377 H 1.000000e+00 1.146527e-01 Mulliken charge: 378 H 1.000000e+00 1.139119e-01 Mulliken charge: 379 H 1.000000e+00 1.142643e-01 Mulliken charge: 380 H 1.000000e+00 1.137642e-01 Mulliken charge: 381 H 1.000000e+00 1.145120e-01 Mulliken charge: 382 H 1.000000e+00 1.139299e-01 Mulliken charge: 383 H 1.000000e+00 1.146809e-01 Mulliken charge: 384 H 1.000000e+00 1.140523e-01 Mulliken charge: 385 H 1.000000e+00 1.141326e-01 Mulliken charge: 386 H 1.000000e+00 1.122349e-01 Mulliken charge: 387 H 1.000000e+00 1.122914e-01 Mulliken charge: 388 C 4.000000e+00 -2.009546e-01 Mulliken charge: 389 C 4.000000e+00 -1.167605e-01 Mulliken charge: 390 C 4.000000e+00 -1.134236e-01 Mulliken charge: 391 C 4.000000e+00 -2.057239e-01 Mulliken charge: 392 S 6.000000e+00 3.669755e-01 Mulliken charge: 393 H 1.000000e+00 1.345038e-01 Mulliken charge: 394 H 1.000000e+00 1.347992e-01 Mulliken charge: 395 C 4.000000e+00 -3.177359e-01 Mulliken charge: 396 C 4.000000e+00 -1.168661e-01 Mulliken charge: 397 C 4.000000e+00 -1.195133e-01 Mulliken charge: 398 C 4.000000e+00 -2.119846e-01 Mulliken charge: 399 S 6.000000e+00 3.637374e-01 Mulliken charge: 400 H 1.000000e+00 1.480764e-01 Mulliken charge: 401 H 1.000000e+00 1.266564e-01 Mulliken charge: 402 H 1.000000e+00 1.333323e-01 Mulliken charge: 403 C 4.000000e+00 -2.034753e-01 Mulliken charge: 404 C 4.000000e+00 -1.148094e-01 Mulliken charge: 405 C 4.000000e+00 -1.146958e-01 Mulliken charge: 406 C 4.000000e+00 -2.035640e-01 Mulliken charge: 407 S 6.000000e+00 3.667937e-01 Mulliken charge: 408 H 1.000000e+00 1.343430e-01 Mulliken charge: 409 H 1.000000e+00 1.350509e-01 Mulliken charge: 410 C 4.000000e+00 -1.969750e-01 Mulliken charge: 411 C 4.000000e+00 -1.186549e-01 Mulliken charge: 412 C 4.000000e+00 -1.124742e-01 Mulliken charge: 413 C 4.000000e+00 -2.086390e-01 Mulliken charge: 414 S 6.000000e+00 3.651911e-01 Mulliken charge: 415 H 1.000000e+00 1.354342e-01 Mulliken charge: 416 H 1.000000e+00 1.336805e-01 Mulliken charge: 417 C 4.000000e+00 -2.018982e-01 Mulliken charge: 418 C 4.000000e+00 -1.156994e-01 Mulliken charge: 419 C 4.000000e+00 -1.139967e-01 Mulliken charge: 420 C 4.000000e+00 -2.047165e-01 Mulliken charge: 421 S 6.000000e+00 3.664128e-01 Mulliken charge: 422 H 1.000000e+00 1.352792e-01 Mulliken charge: 423 H 1.000000e+00 1.341970e-01 Mulliken charge: 424 C 4.000000e+00 -2.035029e-01 Mulliken charge: 425 C 4.000000e+00 -1.147277e-01 Mulliken charge: 426 C 4.000000e+00 -1.149284e-01 Mulliken charge: 427 C 4.000000e+00 -2.036104e-01 Mulliken charge: 428 S 6.000000e+00 3.673938e-01 Mulliken charge: 429 H 1.000000e+00 1.350533e-01 Mulliken charge: 430 H 1.000000e+00 1.344148e-01 Mulliken charge: 431 S 6.000000e+00 3.627583e-01 Mulliken charge: 432 C 4.000000e+00 -3.179375e-01 Mulliken charge: 433 C 4.000000e+00 -1.168255e-01 Mulliken charge: 434 C 4.000000e+00 -2.116680e-01 Mulliken charge: 435 C 4.000000e+00 -1.182926e-01 Mulliken charge: 436 C 4.000000e+00 -1.196325e-01 Mulliken charge: 437 C 4.000000e+00 -1.972109e-01 Mulliken charge: 438 C 4.000000e+00 -1.128949e-01 Mulliken charge: 439 H 1.000000e+00 1.354951e-01 Mulliken charge: 440 H 1.000000e+00 1.267942e-01 Mulliken charge: 441 S 6.000000e+00 3.649531e-01 Mulliken charge: 442 C 4.000000e+00 -2.079886e-01 Mulliken charge: 443 H 1.000000e+00 1.337066e-01 Mulliken charge: 444 H 1.000000e+00 1.335921e-01 Mulliken charge: 445 S 6.000000e+00 3.671188e-01 Mulliken charge: 446 C 4.000000e+00 -2.013980e-01 Mulliken charge: 447 C 4.000000e+00 -1.166130e-01 Mulliken charge: 448 C 4.000000e+00 -2.053969e-01 Mulliken charge: 449 C 4.000000e+00 -1.156509e-01 Mulliken charge: 450 C 4.000000e+00 -1.139652e-01 Mulliken charge: 451 C 4.000000e+00 -2.020360e-01 Mulliken charge: 452 C 4.000000e+00 -1.140359e-01 Mulliken charge: 453 H 1.000000e+00 1.351172e-01 Mulliken charge: 454 H 1.000000e+00 1.345873e-01 Mulliken charge: 455 S 6.000000e+00 3.670701e-01 Mulliken charge: 456 C 4.000000e+00 -2.049449e-01 Mulliken charge: 457 H 1.000000e+00 1.342579e-01 Mulliken charge: 458 H 1.000000e+00 1.347961e-01 Mulliken charge: 459 H 1.000000e+00 1.483332e-01 ====== Optimization Logs ====== Energy difference: -1.119197e-02 [a.u.] Max gradient: 1.157743e-02 [a.u.] Rms gradient: 2.534532e-03 [a.u.] ========== START: Conjugate gradient step 4 Number of Line search steps: 9 | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Atom coordinates: 0 C 1.014662e+00 7.107376e+00 3.830237e+01 5.369362e-01 3.761061e+00 2.026874e+01 Atom coordinates: 1 C 6.907364e+00 1.852333e+00 3.789561e+01 3.655219e+00 9.802122e-01 2.005349e+01 Atom coordinates: 2 C 5.780828e+00 4.148066e+00 3.802929e+01 3.059082e+00 2.195062e+00 2.012423e+01 Atom coordinates: 3 C 4.594753e+00 5.205463e+00 3.583838e+01 2.431438e+00 2.754612e+00 1.896485e+01 Atom coordinates: 4 C 2.297301e+00 6.579321e+00 3.596411e+01 1.215679e+00 3.481627e+00 1.903139e+01 Atom coordinates: 5 C 9.149494e-01 6.925176e+00 3.371951e+01 4.841704e-01 3.664645e+00 1.784360e+01 Atom coordinates: 6 C 4.501160e+00 -5.659378e+00 3.745708e+01 2.381911e+00 -2.994814e+00 1.982143e+01 Atom coordinates: 7 C 6.142125e+00 -3.691524e+00 3.759975e+01 3.250272e+00 -1.953470e+00 1.989693e+01 Atom coordinates: 8 C 6.634104e+00 -2.179388e+00 3.541864e+01 3.510617e+00 -1.153283e+00 1.874273e+01 Atom coordinates: 9 C 6.947622e+00 4.924635e-01 3.555765e+01 3.676523e+00 2.606005e-01 1.881630e+01 Atom coordinates: 10 C 6.657910e+00 1.910105e+00 3.333109e+01 3.523214e+00 1.010784e+00 1.763805e+01 Atom coordinates: 11 C 5.422910e+00 4.314003e+00 3.346740e+01 2.869680e+00 2.282872e+00 1.771019e+01 Atom coordinates: 12 C 4.414676e+00 5.349925e+00 3.120114e+01 2.336146e+00 2.831058e+00 1.651093e+01 Atom coordinates: 13 C 2.102893e+00 6.635619e+00 3.132677e+01 1.112803e+00 3.511418e+00 1.657741e+01 Atom coordinates: 14 C 6.694601e-01 6.979825e+00 2.905215e+01 3.542630e-01 3.693564e+00 1.537373e+01 Atom coordinates: 15 C -3.340654e+00 -6.617434e+00 3.699337e+01 -1.767798e+00 -3.501795e+00 1.957605e+01 Atom coordinates: 16 C -8.575683e-01 -7.267934e+00 3.714237e+01 -4.538056e-01 -3.846025e+00 1.965490e+01 Atom coordinates: 17 C 7.231759e-01 -7.081213e+00 3.497030e+01 3.826882e-01 -3.747216e+00 1.850549e+01 Atom coordinates: 18 C 3.291816e+00 -6.252577e+00 3.511952e+01 1.741954e+00 -3.308721e+00 1.858445e+01 Atom coordinates: 19 C 4.461204e+00 -5.387472e+00 3.290003e+01 2.360768e+00 -2.850927e+00 1.740995e+01 Atom coordinates: 20 C 6.143862e+00 -3.278421e+00 3.304841e+01 3.251192e+00 -1.734866e+00 1.748846e+01 Atom coordinates: 21 C 6.672540e+00 -1.914816e+00 3.078253e+01 3.530956e+00 -1.013277e+00 1.628941e+01 Atom coordinates: 22 C 6.886471e+00 7.174919e-01 3.092292e+01 3.644164e+00 3.796803e-01 1.636370e+01 Atom coordinates: 23 C 6.621477e+00 2.170777e+00 2.865400e+01 3.503935e+00 1.148726e+00 1.516304e+01 Atom coordinates: 24 C 5.319207e+00 4.503826e+00 2.878760e+01 2.814803e+00 2.383322e+00 1.523374e+01 Atom coordinates: 25 C 4.292792e+00 5.539014e+00 2.655125e+01 2.271648e+00 2.931120e+00 1.405031e+01 Atom coordinates: 26 C 1.890365e+00 6.772567e+00 2.667600e+01 1.000338e+00 3.583888e+00 1.411633e+01 Atom coordinates: 27 C 4.564128e-01 7.023239e+00 2.442950e+01 2.415232e-01 3.716538e+00 1.292754e+01 Atom coordinates: 28 C -7.558217e+00 5.909809e-02 3.653985e+01 -3.999636e+00 3.127336e-02 1.933605e+01 Atom coordinates: 29 C -7.098491e+00 -2.474008e+00 3.667717e+01 -3.756360e+00 -1.309189e+00 1.940872e+01 Atom coordinates: 30 C -6.239477e+00 -3.804926e+00 3.451032e+01 -3.301789e+00 -2.013480e+00 1.826207e+01 Atom coordinates: 31 C -4.385815e+00 -5.778654e+00 3.465911e+01 -2.320873e+00 -3.057932e+00 1.834081e+01 Atom coordinates: 32 C -3.091032e+00 -6.449284e+00 3.244335e+01 -1.635704e+00 -3.412814e+00 1.716828e+01 Atom coordinates: 33 C -4.723534e-01 -7.081604e+00 3.259815e+01 -2.499587e-01 -3.747423e+00 1.725020e+01 Atom coordinates: 34 C 9.962106e-01 -6.986226e+00 3.033178e+01 5.271719e-01 -3.696951e+00 1.605089e+01 Atom coordinates: 35 C 3.476801e+00 -6.083344e+00 3.048196e+01 1.839844e+00 -3.219167e+00 1.613036e+01 Atom coordinates: 36 C 4.698411e+00 -5.239436e+00 2.822331e+01 2.486292e+00 -2.772590e+00 1.493513e+01 Atom coordinates: 37 C 6.288234e+00 -3.081765e+00 2.836917e+01 3.327590e+00 -1.630800e+00 1.501232e+01 Atom coordinates: 38 C 6.803334e+00 -1.711243e+00 2.614205e+01 3.600169e+00 -9.055506e-01 1.383377e+01 Atom coordinates: 39 C 6.931192e+00 9.837365e-01 2.628008e+01 3.667829e+00 5.205709e-01 1.390682e+01 Atom coordinates: 40 C 6.554231e+00 2.401666e+00 2.403026e+01 3.468350e+00 1.270907e+00 1.271627e+01 Atom coordinates: 41 C 5.181666e+00 4.683016e+00 2.416368e+01 2.742019e+00 2.478145e+00 1.278687e+01 Atom coordinates: 42 C 4.094286e+00 5.677800e+00 2.189496e+01 2.166603e+00 3.004562e+00 1.158631e+01 Atom coordinates: 43 C 1.684060e+00 6.817557e+00 2.202291e+01 8.911663e-01 3.607695e+00 1.165402e+01 Atom coordinates: 44 C 2.457648e-01 7.059417e+00 1.977296e+01 1.300531e-01 3.735683e+00 1.046340e+01 Atom coordinates: 45 C -2.974328e+00 6.450050e+00 3.619322e+01 -1.573947e+00 3.413219e+00 1.915263e+01 Atom coordinates: 46 C -5.205237e+00 5.064162e+00 3.630368e+01 -2.754492e+00 2.679839e+00 1.921108e+01 Atom coordinates: 47 C -6.138050e+00 3.882225e+00 3.412091e+01 -3.248116e+00 2.054385e+00 1.805601e+01 Atom coordinates: 48 C -7.213126e+00 1.373331e+00 3.422646e+01 -3.817022e+00 7.267356e-01 1.811186e+01 Atom coordinates: 49 C -7.249948e+00 -6.371290e-02 3.200042e+01 -3.836507e+00 -3.371541e-02 1.693390e+01 Atom coordinates: 50 C -6.720375e+00 -2.700346e+00 3.214158e+01 -3.556269e+00 -1.428962e+00 1.700859e+01 Atom coordinates: 51 C -6.001607e+00 -3.981199e+00 2.986864e+01 -3.175913e+00 -2.106760e+00 1.580580e+01 Atom coordinates: 52 C -4.131689e+00 -5.846471e+00 3.001831e+01 -2.186396e+00 -3.093819e+00 1.588501e+01 Atom coordinates: 53 C -2.847396e+00 -6.590597e+00 2.776685e+01 -1.506777e+00 -3.487594e+00 1.469358e+01 Atom coordinates: 54 C -2.140866e-01 -7.125655e+00 2.791879e+01 -1.132898e-01 -3.770734e+00 1.477399e+01 Atom coordinates: 55 C 1.251333e+00 -7.004966e+00 2.569861e+01 6.621771e-01 -3.706868e+00 1.359912e+01 Atom coordinates: 56 C 3.751194e+00 -6.000416e+00 2.584776e+01 1.985046e+00 -3.175283e+00 1.367805e+01 Atom coordinates: 57 C 4.892408e+00 -5.059598e+00 2.359786e+01 2.588951e+00 -2.677424e+00 1.248745e+01 Atom coordinates: 58 C 6.395418e+00 -2.867531e+00 2.374348e+01 3.384309e+00 -1.517432e+00 1.256451e+01 Atom coordinates: 59 C 6.860292e+00 -1.460031e+00 2.148239e+01 3.630310e+00 -7.726153e-01 1.136799e+01 Atom coordinates: 60 C 6.891077e+00 1.211804e+00 2.162126e+01 3.646601e+00 6.412588e-01 1.144148e+01 Atom coordinates: 61 C 6.506998e+00 2.624667e+00 1.938082e+01 3.443355e+00 1.388914e+00 1.025589e+01 Atom coordinates: 62 C 5.040703e+00 4.883888e+00 1.951212e+01 2.667425e+00 2.584442e+00 1.032537e+01 Atom coordinates: 63 C 3.922822e+00 5.820845e+00 1.726502e+01 2.075868e+00 3.080258e+00 9.136255e+00 Atom coordinates: 64 C 1.470052e+00 6.885828e+00 1.739266e+01 7.779182e-01 3.643823e+00 9.203799e+00 Atom coordinates: 65 C 1.425685e-02 7.052747e+00 1.512613e+01 7.544402e-03 3.732153e+00 8.004405e+00 Atom coordinates: 66 C -1.785910e+00 6.812874e+00 3.382674e+01 -9.450627e-01 3.605218e+00 1.790034e+01 Atom coordinates: 67 C -3.150689e+00 6.330287e+00 3.159050e+01 -1.667273e+00 3.349844e+00 1.671697e+01 Atom coordinates: 68 C -5.320068e+00 4.786816e+00 3.173325e+01 -2.815258e+00 2.533074e+00 1.679251e+01 Atom coordinates: 69 C -6.205666e+00 3.632428e+00 2.944547e+01 -3.283897e+00 1.922198e+00 1.558187e+01 Atom coordinates: 70 C -7.127879e+00 1.150428e+00 2.957459e+01 -3.771911e+00 6.087802e-01 1.565020e+01 Atom coordinates: 71 C -7.252498e+00 -3.107179e-01 2.732593e+01 -3.837857e+00 -1.644248e-01 1.446026e+01 Atom coordinates: 72 C -6.630670e+00 -2.933827e+00 2.746471e+01 -3.508799e+00 -1.552514e+00 1.453370e+01 Atom coordinates: 73 C -5.886564e+00 -4.196088e+00 2.524261e+01 -3.115036e+00 -2.220474e+00 1.335781e+01 Atom coordinates: 74 C -3.924430e+00 -6.035378e+00 2.539083e+01 -2.076719e+00 -3.193784e+00 1.343625e+01 Atom coordinates: 75 C -2.579735e+00 -6.662177e+00 2.313794e+01 -1.365137e+00 -3.525472e+00 1.224407e+01 Atom coordinates: 76 C 3.820350e-02 -7.108018e+00 2.329003e+01 2.021642e-02 -3.761401e+00 1.232455e+01 Atom coordinates: 77 C 1.515721e+00 -6.945004e+00 2.103706e+01 8.020851e-01 -3.675138e+00 1.113233e+01 Atom coordinates: 78 C 3.962792e+00 -5.858984e+00 2.118636e+01 2.097019e+00 -3.100441e+00 1.121134e+01 Atom coordinates: 79 C 5.088625e+00 -4.911379e+00 1.895549e+01 2.692784e+00 -2.598990e+00 1.003081e+01 Atom coordinates: 80 C 6.532282e+00 -2.639030e+00 1.909883e+01 3.456735e+00 -1.396515e+00 1.010667e+01 Atom coordinates: 81 C 6.919651e+00 -1.220259e+00 1.685354e+01 3.661722e+00 -6.457332e-01 8.918509e+00 Atom coordinates: 82 C 6.861693e+00 1.447577e+00 1.699213e+01 3.631051e+00 7.660246e-01 8.991850e+00 Atom coordinates: 83 C 6.412284e+00 2.851581e+00 1.473061e+01 3.393235e+00 1.508991e+00 7.795105e+00 Atom coordinates: 84 C 4.885028e+00 5.038834e+00 1.486302e+01 2.585045e+00 2.666436e+00 7.865170e+00 Atom coordinates: 85 C 3.750293e+00 5.961770e+00 1.261139e+01 1.984569e+00 3.154833e+00 6.673660e+00 Atom coordinates: 86 C 1.250728e+00 6.946018e+00 1.273777e+01 6.618570e-01 3.675675e+00 6.740535e+00 Atom coordinates: 87 C -1.995833e-01 7.063968e+00 1.048893e+01 -1.056149e-01 3.738091e+00 5.550504e+00 Atom coordinates: 88 C -1.984661e+00 6.775313e+00 2.917616e+01 -1.050237e+00 3.585341e+00 1.543936e+01 Atom coordinates: 89 C -3.355615e+00 6.296009e+00 2.693126e+01 -1.775715e+00 3.331704e+00 1.425141e+01 Atom coordinates: 90 C -5.494333e+00 4.646878e+00 2.705805e+01 -2.907476e+00 2.459022e+00 1.431850e+01 Atom coordinates: 91 C -6.318227e+00 3.451607e+00 2.481988e+01 -3.343462e+00 1.826512e+00 1.313412e+01 Atom coordinates: 92 C -7.173872e+00 9.109569e-01 2.495145e+01 -3.796250e+00 4.820576e-01 1.320374e+01 Atom coordinates: 93 C -7.184805e+00 -5.664516e-01 2.268858e+01 -3.802035e+00 -2.997533e-01 1.200628e+01 Atom coordinates: 94 C -6.488991e+00 -3.130398e+00 2.283105e+01 -3.433826e+00 -1.656535e+00 1.208167e+01 Atom coordinates: 95 C -5.712123e+00 -4.392296e+00 2.058091e+01 -3.022725e+00 -2.324303e+00 1.089095e+01 Atom coordinates: 96 C -3.690376e+00 -6.156477e+00 2.072896e+01 -1.952863e+00 -3.257867e+00 1.096930e+01 Atom coordinates: 97 C -2.349662e+00 -6.766141e+00 1.850134e+01 -1.243388e+00 -3.580487e+00 9.790487e+00 Atom coordinates: 98 C 3.148529e-01 -7.122322e+00 1.865238e+01 1.666130e-01 -3.768970e+00 9.870414e+00 Atom coordinates: 99 C 1.772915e+00 -6.871219e+00 1.640745e+01 9.381864e-01 -3.636093e+00 8.682446e+00 Atom coordinates: 100 C 4.169962e+00 -5.712191e+00 1.655710e+01 2.206649e+00 -3.022761e+00 8.761640e+00 Atom coordinates: 101 C 5.266126e+00 -4.712732e+00 1.430231e+01 2.786714e+00 -2.493870e+00 7.568457e+00 Atom coordinates: 102 C 6.621572e+00 -2.412928e+00 1.444654e+01 3.503985e+00 -1.276867e+00 7.644778e+00 Atom coordinates: 103 C 6.988391e+00 -9.885132e-01 1.220448e+01 3.698097e+00 -5.230987e-01 6.458333e+00 Atom coordinates: 104 C 6.836216e+00 1.694406e+00 1.234196e+01 3.617570e+00 8.966411e-01 6.531085e+00 Atom coordinates: 105 C 6.337148e+00 3.070396e+00 1.009615e+01 3.353474e+00 1.624784e+00 5.342650e+00 Atom coordinates: 106 C 4.732636e+00 5.213708e+00 1.022770e+01 2.504403e+00 2.758976e+00 5.412268e+00 Atom coordinates: 107 C 3.553290e+00 6.082988e+00 7.967603e+00 1.880320e+00 3.218979e+00 4.216274e+00 Atom coordinates: 108 C 1.038394e+00 6.976460e+00 8.094695e+00 5.494946e-01 3.691783e+00 4.283528e+00 Atom coordinates: 109 C -4.215020e-01 7.055218e+00 5.836562e+00 -2.230493e-01 3.733460e+00 3.088576e+00 Atom coordinates: 110 C -2.199074e+00 6.739038e+00 2.455476e+01 -1.163700e+00 3.566146e+00 1.299382e+01 Atom coordinates: 111 C -3.547868e+00 6.159070e+00 2.228311e+01 -1.877451e+00 3.259239e+00 1.179171e+01 Atom coordinates: 112 C -5.594988e+00 4.459709e+00 2.241169e+01 -2.960740e+00 2.359977e+00 1.185976e+01 Atom coordinates: 113 C -6.410964e+00 3.243545e+00 2.015814e+01 -3.392536e+00 1.716410e+00 1.066723e+01 Atom coordinates: 114 C -7.177032e+00 6.652208e-01 2.029047e+01 -3.797922e+00 3.520197e-01 1.073725e+01 Atom coordinates: 115 C -7.154073e+00 -7.977550e-01 1.805575e+01 -3.785772e+00 -4.221537e-01 9.554690e+00 Atom coordinates: 116 C -6.365622e+00 -3.364936e+00 1.819793e+01 -3.368542e+00 -1.780647e+00 9.629929e+00 Atom coordinates: 117 C -5.518979e+00 -4.578076e+00 1.594755e+01 -2.920518e+00 -2.422613e+00 8.439079e+00 Atom coordinates: 118 C -3.458837e+00 -6.264762e+00 1.609702e+01 -1.830337e+00 -3.315169e+00 8.518177e+00 Atom coordinates: 119 C -2.088319e+00 -6.837145e+00 1.384674e+01 -1.105091e+00 -3.618061e+00 7.327381e+00 Atom coordinates: 120 C 5.733620e-01 -7.096541e+00 1.399716e+01 3.034101e-01 -3.755327e+00 7.406979e+00 Atom coordinates: 121 C 2.024302e+00 -6.827219e+00 1.176201e+01 1.071215e+00 -3.612809e+00 6.224187e+00 Atom coordinates: 122 C 4.396274e+00 -5.567254e+00 1.191043e+01 2.326408e+00 -2.946064e+00 6.302726e+00 Atom coordinates: 123 C 5.443234e+00 -4.530371e+00 9.669193e+00 2.880436e+00 -2.397369e+00 5.116717e+00 Atom coordinates: 124 C 6.721135e+00 -2.182797e+00 9.813461e+00 3.556671e+00 -1.155086e+00 5.193060e+00 Atom coordinates: 125 C 7.024801e+00 -7.384395e-01 7.560271e+00 3.717365e+00 -3.907653e-01 4.000723e+00 Atom coordinates: 126 C 6.784547e+00 1.919973e+00 7.697327e+00 3.590228e+00 1.016006e+00 4.073250e+00 Atom coordinates: 127 C 6.251983e+00 3.288294e+00 5.445840e+00 3.308407e+00 1.740090e+00 2.881814e+00 Atom coordinates: 128 C 4.572132e+00 5.377100e+00 5.576418e+00 2.419468e+00 2.845439e+00 2.950913e+00 Atom coordinates: 129 C 3.372664e+00 6.207830e+00 3.325695e+00 1.784737e+00 3.285042e+00 1.759882e+00 Atom coordinates: 130 C 8.163642e-01 7.019287e+00 3.452029e+00 4.320013e-01 3.714446e+00 1.826735e+00 Atom coordinates: 131 C -6.428463e-01 7.034153e+00 1.195819e+00 -3.401796e-01 3.722313e+00 6.328000e-01 Atom coordinates: 132 C -2.419996e+00 6.678015e+00 1.989676e+01 -1.280607e+00 3.533853e+00 1.052891e+01 Atom coordinates: 133 C -3.732840e+00 6.055172e+00 1.765178e+01 -1.975334e+00 3.204259e+00 9.340918e+00 Atom coordinates: 134 C -5.734787e+00 4.273313e+00 1.777976e+01 -3.034718e+00 2.261340e+00 9.408642e+00 Atom coordinates: 135 C -6.481457e+00 3.009082e+00 1.551780e+01 -3.429840e+00 1.592337e+00 8.211668e+00 Atom coordinates: 136 C -7.152973e+00 4.321395e-01 1.565298e+01 -3.785190e+00 2.286784e-01 8.283200e+00 Atom coordinates: 137 C -7.096083e+00 -1.041561e+00 1.339997e+01 -3.755085e+00 -5.511705e-01 7.090960e+00 Atom coordinates: 138 C -6.220648e+00 -3.574136e+00 1.354267e+01 -3.291825e+00 -1.891351e+00 7.166473e+00 Atom coordinates: 139 C -5.354873e+00 -4.765251e+00 1.130669e+01 -2.833677e+00 -2.521662e+00 5.983241e+00 Atom coordinates: 140 C -3.220380e+00 -6.395134e+00 1.145511e+01 -1.704152e+00 -3.384159e+00 6.061784e+00 Atom coordinates: 141 C -1.830106e+00 -6.901214e+00 9.212858e+00 -9.684504e-01 -3.651965e+00 4.875234e+00 Atom coordinates: 142 C 8.343779e-01 -7.076915e+00 9.363967e+00 4.415338e-01 -3.744942e+00 4.955198e+00 Atom coordinates: 143 C 2.281079e+00 -6.744412e+00 7.115931e+00 1.207095e+00 -3.568989e+00 3.765588e+00 Atom coordinates: 144 C 4.592225e+00 -5.409303e+00 7.265372e+00 2.430101e+00 -2.862480e+00 3.844669e+00 Atom coordinates: 145 C 5.615237e+00 -4.343977e+00 5.021301e+00 2.971455e+00 -2.298734e+00 2.657158e+00 Atom coordinates: 146 C 6.809962e+00 -1.946113e+00 5.165596e+00 3.603677e+00 -1.029839e+00 2.733516e+00 Atom coordinates: 147 C 7.066344e+00 -5.000053e-01 2.920299e+00 3.739348e+00 -2.645914e-01 1.545355e+00 Atom coordinates: 148 C 6.740801e+00 2.159096e+00 3.057303e+00 3.567078e+00 1.142544e+00 1.617855e+00 Atom coordinates: 149 C 6.149971e+00 3.501312e+00 8.050761e-01 3.254424e+00 1.852815e+00 4.260279e-01 Atom coordinates: 150 C 4.406306e+00 5.526324e+00 9.354203e-01 2.331717e+00 2.924404e+00 4.950031e-01 Atom coordinates: 151 C 3.174030e+00 6.317788e+00 -1.322076e+00 1.679624e+00 3.343230e+00 -6.996123e-01 Atom coordinates: 152 C 5.992375e-01 7.038118e+00 -1.195967e+00 3.171028e-01 3.724411e+00 -6.328782e-01 Atom coordinates: 153 C -8.599017e-01 7.014146e+00 -3.452416e+00 -4.550404e-01 3.711726e+00 -1.826940e+00 Atom coordinates: 154 C -2.609370e+00 6.584876e+00 1.525212e+01 -1.380819e+00 3.484566e+00 8.071072e+00 Atom coordinates: 155 C -3.917640e+00 5.932279e+00 1.299540e+01 -2.073126e+00 3.139227e+00 6.876871e+00 Atom coordinates: 156 C -5.857011e+00 4.077140e+00 1.312330e+01 -3.099397e+00 2.157530e+00 6.944549e+00 Atom coordinates: 157 C -6.566644e+00 2.801204e+00 1.087930e+01 -3.474918e+00 1.482333e+00 5.757078e+00 Atom coordinates: 158 C -7.154748e+00 1.826460e-01 1.101432e+01 -3.786130e+00 9.665210e-02 5.828529e+00 Atom coordinates: 159 C -7.025545e+00 -1.283571e+00 8.763757e+00 -3.717758e+00 -6.792365e-01 4.637580e+00 Atom coordinates: 160 C -6.070340e+00 -3.775599e+00 8.907324e+00 -3.212286e+00 -1.997961e+00 4.713553e+00 Atom coordinates: 161 C -5.158433e+00 -4.942735e+00 6.657711e+00 -2.729725e+00 -2.615583e+00 3.523109e+00 Atom coordinates: 162 C -2.979443e+00 -6.490484e+00 6.806803e+00 -1.576653e+00 -3.434616e+00 3.602005e+00 Atom coordinates: 163 C -1.578230e+00 -6.965626e+00 4.566934e+00 -8.351633e-01 -3.686050e+00 2.416717e+00 Atom coordinates: 164 C 1.102379e+00 -7.049275e+00 4.717624e+00 5.833540e-01 -3.730315e+00 2.496459e+00 Atom coordinates: 165 C 2.529491e+00 -6.665516e+00 2.477955e+00 1.338549e+00 -3.527239e+00 1.311277e+00 Atom coordinates: 166 C 4.803469e+00 -5.252022e+00 2.626157e+00 2.541886e+00 -2.779250e+00 1.389702e+00 Atom coordinates: 167 C 5.783976e+00 -4.145423e+00 3.807114e-01 3.060748e+00 -2.193663e+00 2.014638e-01 Atom coordinates: 168 C 6.888668e+00 -1.714211e+00 5.243909e-01 3.645326e+00 -9.071215e-01 2.774957e-01 Atom coordinates: 169 C 7.099350e+00 -2.558600e-01 -1.725788e+00 3.756814e+00 -1.353953e-01 -9.132478e-01 Atom coordinates: 170 C 6.677189e+00 2.384508e+00 -1.589193e+00 3.533416e+00 1.261827e+00 -8.409646e-01 Atom coordinates: 171 C 6.051297e+00 3.707533e+00 -3.840427e+00 3.202208e+00 1.961942e+00 -2.032266e+00 Atom coordinates: 172 C 4.234377e+00 5.680653e+00 -3.711391e+00 2.240736e+00 3.006072e+00 -1.963984e+00 Atom coordinates: 173 C 2.980348e+00 6.424445e+00 -5.962625e+00 1.577132e+00 3.399670e+00 -3.155285e+00 Atom coordinates: 174 C 3.776718e-01 7.058384e+00 -5.836930e+00 1.998553e-01 3.735136e+00 -3.088770e+00 Atom coordinates: 175 C -1.081706e+00 6.970318e+00 -8.094873e+00 -5.724140e-01 3.688534e+00 -4.283622e+00 Atom coordinates: 176 C -2.821473e+00 6.504235e+00 1.061448e+01 -1.493059e+00 3.441893e+00 5.616942e+00 Atom coordinates: 177 C -4.095434e+00 5.785938e+00 8.354738e+00 -2.167210e+00 3.061786e+00 4.421137e+00 Atom coordinates: 178 C -5.959825e+00 3.876645e+00 8.484172e+00 -3.153803e+00 2.051432e+00 4.489630e+00 Atom coordinates: 179 C -6.633852e+00 2.571770e+00 6.228253e+00 -3.510483e+00 1.360922e+00 3.295850e+00 Atom coordinates: 180 C -7.128953e+00 -5.780473e-02 6.364107e+00 -3.772480e+00 -3.058895e-02 3.367740e+00 Atom coordinates: 181 C -6.966128e+00 -1.518640e+00 4.119696e+00 -3.686316e+00 -8.036297e-01 2.180049e+00 Atom coordinates: 182 C -5.920964e+00 -3.989187e+00 4.262887e+00 -3.133239e+00 -2.110987e+00 2.255823e+00 Atom coordinates: 183 C -4.967881e+00 -5.115301e+00 2.020352e+00 -2.628889e+00 -2.706901e+00 1.069124e+00 Atom coordinates: 184 C -2.735421e+00 -6.590660e+00 2.169344e+00 -1.447523e+00 -3.487627e+00 1.147967e+00 Atom coordinates: 185 C -1.313036e+00 -7.008320e+00 -7.539396e-02 -6.948286e-01 -3.708643e+00 -3.989676e-02 Atom coordinates: 186 C 1.357395e+00 -6.999839e+00 7.574557e-02 7.183023e-01 -3.704155e+00 4.008283e-02 Atom coordinates: 187 C 2.777354e+00 -6.572956e+00 -2.169089e+00 1.469712e+00 -3.478258e+00 -1.147832e+00 Atom coordinates: 188 C 5.000803e+00 -5.084358e+00 -2.019956e+00 2.646311e+00 -2.690527e+00 -1.068915e+00 Atom coordinates: 189 C 5.946894e+00 -3.952381e+00 -4.262551e+00 3.146960e+00 -2.091510e+00 -2.255645e+00 Atom coordinates: 190 C 6.974513e+00 -1.475240e+00 -4.119411e+00 3.690753e+00 -7.806636e-01 -2.179898e+00 Atom coordinates: 191 C 7.126914e+00 -1.378509e-02 -6.364206e+00 3.771400e+00 -7.294753e-03 -3.367792e+00 Atom coordinates: 192 C 6.613032e+00 2.611300e+00 -6.228375e+00 3.499466e+00 1.381840e+00 -3.295914e+00 Atom coordinates: 193 C 5.931512e+00 3.911390e+00 -8.484459e+00 3.138821e+00 2.069818e+00 -4.489782e+00 Atom coordinates: 194 C 4.057629e+00 5.809962e+00 -8.354849e+00 2.147205e+00 3.074499e+00 -4.421195e+00 Atom coordinates: 195 C 2.779377e+00 6.519854e+00 -1.061444e+01 1.470783e+00 3.450158e+00 -5.616920e+00 Atom coordinates: 196 C 1.555615e-01 7.066065e+00 -1.048918e+01 8.231959e-02 3.739200e+00 -5.550636e+00 Atom coordinates: 197 C -5.920508e-02 7.047064e+00 -1.512606e+01 -3.132998e-02 3.729146e+00 -8.004366e+00 Atom coordinates: 198 C -2.898894e-01 7.054107e+00 -1.977254e+01 -1.534028e-01 3.732873e+00 -1.046318e+01 Atom coordinates: 199 C -4.993982e-01 7.014573e+00 -2.442936e+01 -2.642702e-01 3.711952e+00 -1.292746e+01 Atom coordinates: 200 C -7.132914e-01 6.975721e+00 -2.905184e+01 -3.774576e-01 3.691392e+00 -1.537357e+01 Atom coordinates: 201 C -9.581248e-01 6.919501e+00 -3.371943e+01 -5.070178e-01 3.661642e+00 -1.784355e+01 Atom coordinates: 202 C -3.019923e+00 6.404715e+00 5.962278e+00 -1.598074e+00 3.389229e+00 3.155101e+00 Atom coordinates: 203 C -4.270960e+00 5.654821e+00 3.711200e+00 -2.260095e+00 2.992402e+00 1.963882e+00 Atom coordinates: 204 C -6.078186e+00 3.672103e+00 3.840598e+00 -3.216438e+00 1.943193e+00 2.032357e+00 Atom coordinates: 205 C -6.695298e+00 2.343788e+00 1.589624e+00 -3.542999e+00 1.240279e+00 8.411929e-01 Atom coordinates: 206 C -7.101448e+00 -2.999737e-01 1.726139e+00 -3.757924e+00 -1.587392e-01 9.134336e-01 Atom coordinates: 207 C -6.880964e+00 -1.758046e+00 -5.243017e-01 -3.641249e+00 -9.303180e-01 -2.774485e-01 Atom coordinates: 208 C -5.756859e+00 -4.180899e+00 -3.804625e-01 -3.046399e+00 -2.212436e+00 -2.013321e-01 Atom coordinates: 209 C -4.770831e+00 -5.283084e+00 -2.626702e+00 -2.524615e+00 -2.795688e+00 -1.389991e+00 Atom coordinates: 210 C -2.487299e+00 -6.681003e+00 -2.477744e+00 -1.316222e+00 -3.535434e+00 -1.311166e+00 Atom coordinates: 211 C -1.057634e+00 -7.055536e+00 -4.717471e+00 -5.596760e-01 -3.733629e+00 -2.496378e+00 Atom coordinates: 212 C 1.622563e+00 -6.955268e+00 -4.566750e+00 8.586231e-01 -3.680569e+00 -2.416620e+00 Atom coordinates: 213 C 3.020462e+00 -6.471296e+00 -6.806420e+00 1.598360e+00 -3.424463e+00 -3.601802e+00 Atom coordinates: 214 C 5.190033e+00 -4.910030e+00 -6.657406e+00 2.746447e+00 -2.598276e+00 -3.522948e+00 Atom coordinates: 215 C 6.094473e+00 -3.737136e+00 -8.907062e+00 3.225056e+00 -1.977607e+00 -4.713414e+00 Atom coordinates: 216 C 7.034045e+00 -1.239320e+00 -8.763810e+00 3.722256e+00 -6.558198e-01 -4.637608e+00 Atom coordinates: 217 C 7.154529e+00 2.280415e-01 -1.101411e+01 3.786014e+00 1.206744e-01 -5.828417e+00 Atom coordinates: 218 C 6.548652e+00 2.841975e+00 -1.087908e+01 3.465398e+00 1.503908e+00 -5.756960e+00 Atom coordinates: 219 C 5.830607e+00 4.111956e+00 -1.312271e+01 3.085424e+00 2.175954e+00 -6.944239e+00 Atom coordinates: 220 C 3.876558e+00 5.951251e+00 -1.299476e+01 2.051386e+00 3.149266e+00 -6.876528e+00 Atom coordinates: 221 C 2.566068e+00 6.595384e+00 -1.525232e+01 1.357905e+00 3.490127e+00 -8.071183e+00 Atom coordinates: 222 C 3.694562e+00 6.078122e+00 -1.765188e+01 1.955078e+00 3.216404e+00 -9.340973e+00 Atom coordinates: 223 C 2.378057e+00 6.692427e+00 -1.989659e+01 1.258414e+00 3.541480e+00 -1.052882e+01 Atom coordinates: 224 C 3.509542e+00 6.182580e+00 -2.228244e+01 1.857170e+00 3.271681e+00 -1.179136e+01 Atom coordinates: 225 C 2.157327e+00 6.753581e+00 -2.455425e+01 1.141608e+00 3.573841e+00 -1.299355e+01 Atom coordinates: 226 C 3.316122e+00 6.317771e+00 -2.693111e+01 1.754816e+00 3.343220e+00 -1.425133e+01 Atom coordinates: 227 C 1.942342e+00 6.788421e+00 -2.917571e+01 1.027843e+00 3.592278e+00 -1.543912e+01 Atom coordinates: 228 C 3.111079e+00 6.350661e+00 -3.159021e+01 1.646312e+00 3.360625e+00 -1.671682e+01 Atom coordinates: 229 C 1.743443e+00 6.824869e+00 -3.382655e+01 9.225901e-01 3.611565e+00 -1.790024e+01 Atom coordinates: 230 C 2.934261e+00 6.469966e+00 -3.619297e+01 1.552744e+00 3.423758e+00 -1.915250e+01 Atom coordinates: 231 C -3.213168e+00 6.297434e+00 1.322116e+00 -1.700335e+00 3.332459e+00 6.996335e-01 Atom coordinates: 232 C -4.440052e+00 5.498256e+00 -9.356429e-01 -2.349574e+00 2.909552e+00 -4.951209e-01 Atom coordinates: 233 C -6.171173e+00 3.462486e+00 -8.052513e-01 -3.265644e+00 1.832269e+00 -4.261206e-01 Atom coordinates: 234 C -6.753856e+00 2.116235e+00 -3.057981e+00 -3.573986e+00 1.119863e+00 -1.618214e+00 Atom coordinates: 235 C -7.069144e+00 -5.449695e-01 -2.921126e+00 -3.740830e+00 -2.883854e-01 -1.545793e+00 Atom coordinates: 236 C -6.804001e+00 -1.990370e+00 -5.165182e+00 -3.600522e+00 -1.053259e+00 -2.733297e+00 Atom coordinates: 237 C -5.593397e+00 -4.383042e+00 -5.021582e+00 -2.959898e+00 -2.319406e+00 -2.657307e+00 Atom coordinates: 238 C -4.562040e+00 -5.441174e+00 -7.264369e+00 -2.414128e+00 -2.879345e+00 -3.844138e+00 Atom coordinates: 239 C -2.238400e+00 -6.757455e+00 -7.115224e+00 -1.184510e+00 -3.575891e+00 -3.765214e+00 Atom coordinates: 240 C -7.894692e-01 -7.080796e+00 -9.363762e+00 -4.177691e-01 -3.746996e+00 -4.955089e+00 Atom coordinates: 241 C 1.873694e+00 -6.888823e+00 -9.212534e+00 9.915161e-01 -3.645408e+00 -4.875063e+00 Atom coordinates: 242 C 3.260600e+00 -6.374131e+00 -1.145517e+01 1.725435e+00 -3.373045e+00 -6.061816e+00 Atom coordinates: 243 C 5.385026e+00 -4.731179e+00 -1.130663e+01 2.849633e+00 -2.503632e+00 -5.983210e+00 Atom coordinates: 244 C 6.243328e+00 -3.534726e+00 -1.354238e+01 3.303827e+00 -1.870496e+00 -7.166321e+00 Atom coordinates: 245 C 7.102998e+00 -9.964317e-01 -1.339968e+01 3.758745e+00 -5.272890e-01 -7.090803e+00 Atom coordinates: 246 C 7.150356e+00 4.774495e-01 -1.565269e+01 3.783806e+00 2.526554e-01 -8.283047e+00 Atom coordinates: 247 C 6.462770e+00 3.050089e+00 -1.551747e+01 3.419951e+00 1.614038e+00 -8.211489e+00 Atom coordinates: 248 C 5.707823e+00 4.309804e+00 -1.777953e+01 3.020450e+00 2.280650e+00 -9.408519e+00 Atom coordinates: 249 C 6.390348e+00 3.284282e+00 -2.015797e+01 3.381626e+00 1.737967e+00 -1.066714e+01 Atom coordinates: 250 C 5.566742e+00 4.495358e+00 -2.241128e+01 2.945793e+00 2.378841e+00 -1.185954e+01 Atom coordinates: 251 C 6.296159e+00 3.491405e+00 -2.481976e+01 3.331784e+00 1.847572e+00 -1.313405e+01 Atom coordinates: 252 C 5.465051e+00 4.681642e+00 -2.705796e+01 2.891980e+00 2.477418e+00 -1.431846e+01 Atom coordinates: 253 C 6.182528e+00 3.671627e+00 -2.944534e+01 3.271653e+00 1.942941e+00 -1.558180e+01 Atom coordinates: 254 C 5.289876e+00 4.820670e+00 -3.173313e+01 2.799282e+00 2.550988e+00 -1.679245e+01 Atom coordinates: 255 C 6.113481e+00 3.921329e+00 -3.412093e+01 3.235115e+00 2.075078e+00 -1.805602e+01 Atom coordinates: 256 C 5.173910e+00 5.098014e+00 -3.630350e+01 2.737915e+00 2.697753e+00 -1.921098e+01 Atom coordinates: 257 C -3.410946e+00 6.186566e+00 -3.326096e+00 -1.804995e+00 3.273790e+00 -1.760094e+00 Atom coordinates: 258 C -4.605219e+00 5.348678e+00 -5.576683e+00 -2.436977e+00 2.830399e+00 -2.951053e+00 Atom coordinates: 259 C -6.271883e+00 3.249083e+00 -5.446108e+00 -3.318937e+00 1.719341e+00 -2.881956e+00 Atom coordinates: 260 C -6.796100e+00 1.877780e+00 -7.697506e+00 -3.596341e+00 9.936781e-01 -4.073344e+00 Atom coordinates: 261 C -7.020470e+00 -7.821148e-01 -7.559822e+00 -3.715073e+00 -4.138773e-01 -4.000486e+00 Atom coordinates: 262 C -6.706550e+00 -2.224909e+00 -9.813572e+00 -3.548953e+00 -1.177371e+00 -5.193119e+00 Atom coordinates: 263 C -5.417433e+00 -4.566615e+00 -9.669311e+00 -2.866782e+00 -2.416549e+00 -5.116779e+00 Atom coordinates: 264 C -4.364559e+00 -5.599673e+00 -1.191113e+01 -2.309625e+00 -2.963219e+00 -6.303098e+00 Atom coordinates: 265 C -1.982138e+00 -6.841840e+00 -1.176262e+01 -1.048902e+00 -3.620546e+00 -6.224511e+00 Atom coordinates: 266 C -5.290796e-01 -7.105520e+00 -1.399746e+01 -2.799769e-01 -3.760079e+00 -7.407135e+00 Atom coordinates: 267 C 2.131196e+00 -6.824197e+00 -1.384651e+01 1.127780e+00 -3.611209e+00 -7.327257e+00 Atom coordinates: 268 C 3.497810e+00 -6.241535e+00 -1.609667e+01 1.850961e+00 -3.302878e+00 -8.517990e+00 Atom coordinates: 269 C 5.547712e+00 -4.542623e+00 -1.594724e+01 2.935723e+00 -2.403852e+00 -8.438914e+00 Atom coordinates: 270 C 6.386761e+00 -3.324384e+00 -1.819798e+01 3.379728e+00 -1.759188e+00 -9.629957e+00 Atom coordinates: 271 C 7.159112e+00 -7.524477e-01 -1.805571e+01 3.788439e+00 -3.981782e-01 -9.554668e+00 Atom coordinates: 272 C 7.172683e+00 7.105265e-01 -2.029041e+01 3.795620e+00 3.759944e-01 -1.073722e+01 Atom coordinates: 273 C 7.188235e+00 -5.209999e-01 -2.268851e+01 3.803850e+00 -2.757013e-01 -1.200624e+01 Atom coordinates: 274 C 7.167795e+00 9.563055e-01 -2.495152e+01 3.793034e+00 5.060551e-01 -1.320378e+01 Atom coordinates: 275 C 7.254129e+00 -2.648535e-01 -2.732608e+01 3.838720e+00 -1.401544e-01 -1.446034e+01 Atom coordinates: 276 C 7.120198e+00 1.195329e+00 -2.957463e+01 3.767846e+00 6.325409e-01 -1.565022e+01 Atom coordinates: 277 C 7.249584e+00 -1.794734e-02 -3.200065e+01 3.836314e+00 -9.497325e-03 -1.693401e+01 Atom coordinates: 278 C 7.203705e+00 1.418880e+00 -3.422662e+01 3.812037e+00 7.508388e-01 -1.811194e+01 Atom coordinates: 279 C 7.556127e+00 1.069906e-01 -3.654014e+01 3.998530e+00 5.661699e-02 -1.933621e+01 Atom coordinates: 280 C -3.590853e+00 6.060768e+00 -7.967744e+00 -1.900198e+00 3.207220e+00 -4.216348e+00 Atom coordinates: 281 C -4.765088e+00 5.184123e+00 -1.022795e+01 -2.521576e+00 2.743319e+00 -5.412399e+00 Atom coordinates: 282 C -6.356091e+00 3.031115e+00 -1.009645e+01 -3.363499e+00 1.603997e+00 -5.342809e+00 Atom coordinates: 283 C -6.846655e+00 1.652228e+00 -1.234231e+01 -3.623094e+00 8.743213e-01 -6.531271e+00 Atom coordinates: 284 C -6.980916e+00 -1.031764e+00 -1.220511e+01 -3.694141e+00 -5.459861e-01 -6.458666e+00 Atom coordinates: 285 C -6.605263e+00 -2.453974e+00 -1.444685e+01 -3.495354e+00 -1.298587e+00 -7.644946e+00 Atom coordinates: 286 C -5.239012e+00 -4.749190e+00 -1.430242e+01 -2.772366e+00 -2.513163e+00 -7.568516e+00 Atom coordinates: 287 C -4.134738e+00 -5.740292e+00 -1.655665e+01 -2.188009e+00 -3.037631e+00 -8.761400e+00 Atom coordinates: 288 C -1.730829e+00 -6.889048e+00 -1.640706e+01 -9.159153e-01 -3.645527e+00 -8.682243e+00 Atom coordinates: 289 C -2.703179e-01 -7.129483e+00 -1.865206e+01 -1.430460e-01 -3.772760e+00 -9.870245e+00 Atom coordinates: 290 C 2.392632e+00 -6.753088e+00 -1.850151e+01 1.266127e+00 -3.573580e+00 -9.790575e+00 Atom coordinates: 291 C 3.729619e+00 -6.135154e+00 -2.072930e+01 1.973629e+00 -3.246583e+00 -1.096947e+01 Atom coordinates: 292 C 5.739236e+00 -4.355621e+00 -2.058103e+01 3.037073e+00 -2.304895e+00 -1.089101e+01 Atom coordinates: 293 C 6.508503e+00 -3.089155e+00 -2.283116e+01 3.444151e+00 -1.634711e+00 -1.208173e+01 Atom coordinates: 294 C 5.912348e+00 -4.158640e+00 -2.524286e+01 3.128680e+00 -2.200658e+00 -1.335795e+01 Atom coordinates: 295 C 6.648842e+00 -2.892011e+00 -2.746498e+01 3.518416e+00 -1.530386e+00 -1.453384e+01 Atom coordinates: 296 C 6.026178e+00 -3.943153e+00 -2.986885e+01 3.188916e+00 -2.086626e+00 -1.580591e+01 Atom coordinates: 297 C 6.736621e+00 -2.657820e+00 -3.214187e+01 3.564866e+00 -1.406458e+00 -1.700874e+01 Atom coordinates: 298 C 6.262374e+00 -3.765371e+00 -3.451057e+01 3.313905e+00 -1.992549e+00 -1.826221e+01 Atom coordinates: 299 C 7.112292e+00 -2.428991e+00 -3.667756e+01 3.763663e+00 -1.285367e+00 -1.940893e+01 Atom coordinates: 300 C -1.293948e+00 6.937381e+00 -1.273747e+01 -6.847278e-01 3.671104e+00 -6.740380e+00 Atom coordinates: 301 C -3.787656e+00 5.938475e+00 -1.261163e+01 -2.004341e+00 3.142506e+00 -6.673789e+00 Atom coordinates: 302 C -4.916537e+00 5.008808e+00 -1.486320e+01 -2.601719e+00 2.650547e+00 -7.865267e+00 Atom coordinates: 303 C -6.430057e+00 2.811870e+00 -1.473077e+01 -3.402640e+00 1.487977e+00 -7.795185e+00 Atom coordinates: 304 C -6.870695e+00 1.404962e+00 -1.699230e+01 -3.635815e+00 7.434739e-01 -8.991935e+00 Atom coordinates: 305 C -6.911497e+00 -1.263065e+00 -1.685365e+01 -3.657407e+00 -6.683850e-01 -8.918565e+00 Atom coordinates: 306 C -6.515462e+00 -2.679370e+00 -1.909906e+01 -3.447834e+00 -1.417862e+00 -1.010679e+01 Atom coordinates: 307 C -5.057340e+00 -4.942366e+00 -1.895535e+01 -2.676229e+00 -2.615388e+00 -1.003074e+01 Atom coordinates: 308 C -3.925532e+00 -5.882627e+00 -2.118666e+01 -2.077302e+00 -3.112952e+00 -1.121150e+01 Atom coordinates: 309 C -1.471924e+00 -6.955651e+00 -2.103734e+01 -7.789088e-01 -3.680772e+00 -1.113248e+01 Atom coordinates: 310 C 7.661245e-03 -7.113508e+00 -2.329050e+01 4.054156e-03 -3.764306e+00 -1.232480e+01 Atom coordinates: 311 C 2.623218e+00 -6.653415e+00 -2.313856e+01 1.388147e+00 -3.520836e+00 -1.224440e+01 Atom coordinates: 312 C 3.961907e+00 -6.010836e+00 -2.539104e+01 2.096551e+00 -3.180797e+00 -1.343636e+01 Atom coordinates: 313 C 2.888367e+00 -6.571858e+00 -2.776717e+01 1.528458e+00 -3.477678e+00 -1.469376e+01 Atom coordinates: 314 C 4.167821e+00 -5.819948e+00 -3.001854e+01 2.205516e+00 -3.079784e+00 -1.588513e+01 Atom coordinates: 315 C 3.130917e+00 -6.429531e+00 -3.244345e+01 1.656810e+00 -3.402361e+00 -1.716833e+01 Atom coordinates: 316 C 4.421255e+00 -5.750910e+00 -3.465928e+01 2.339627e+00 -3.043251e+00 -1.834090e+01 Atom coordinates: 317 C 3.381540e+00 -6.596876e+00 -3.699330e+01 1.789434e+00 -3.490916e+00 -1.957601e+01 Atom coordinates: 318 C -1.513452e+00 6.874615e+00 -1.739316e+01 -8.008843e-01 3.637889e+00 -9.204064e+00 Atom coordinates: 319 C -3.959664e+00 5.797171e+00 -1.726547e+01 -2.095364e+00 3.067731e+00 -9.136491e+00 Atom coordinates: 320 C -5.071813e+00 4.853386e+00 -1.951218e+01 -2.683888e+00 2.568301e+00 -1.032540e+01 Atom coordinates: 321 C -6.523407e+00 2.584383e+00 -1.938098e+01 -3.452038e+00 1.367597e+00 -1.025597e+01 Atom coordinates: 322 C -6.898600e+00 1.169019e+00 -2.162120e+01 -3.650582e+00 6.186184e-01 -1.144145e+01 Atom coordinates: 323 C -6.850911e+00 -1.502715e+00 -2.148248e+01 -3.625346e+00 -7.952026e-01 -1.136804e+01 Atom coordinates: 324 C -6.377290e+00 -2.907301e+00 -2.374355e+01 -3.374716e+00 -1.538477e+00 -1.256455e+01 Atom coordinates: 325 C -4.860632e+00 -5.089705e+00 -2.359812e+01 -2.572136e+00 -2.693356e+00 -1.248759e+01 Atom coordinates: 326 C -3.713397e+00 -6.023691e+00 -2.584793e+01 -1.965045e+00 -3.187600e+00 -1.367813e+01 Atom coordinates: 327 C -1.207283e+00 -7.013360e+00 -2.569871e+01 -6.388667e-01 -3.711310e+00 -1.359917e+01 Atom coordinates: 328 C 2.585412e-01 -7.124467e+00 -2.791903e+01 1.368141e-01 -3.770105e+00 -1.477411e+01 Atom coordinates: 329 C -9.527280e-01 -6.992594e+00 -3.033178e+01 -5.041620e-01 -3.700321e+00 -1.605089e+01 Atom coordinates: 330 C 5.164389e-01 -7.078809e+00 -3.259816e+01 2.732877e-01 -3.745944e+00 -1.725020e+01 Atom coordinates: 331 C -6.791368e-01 -7.086656e+00 -3.497022e+01 -3.593837e-01 -3.750097e+00 -1.850544e+01 Atom coordinates: 332 C 9.028083e-01 -7.263862e+00 -3.714212e+01 4.777456e-01 -3.843870e+00 -1.965476e+01 Atom coordinates: 333 C -1.725317e+00 6.800994e+00 -2.202194e+01 -9.129985e-01 3.598931e+00 -1.165351e+01 Atom coordinates: 334 C -4.130084e+00 5.651991e+00 -2.189452e+01 -2.185546e+00 2.990905e+00 -1.158608e+01 Atom coordinates: 335 C -5.211256e+00 4.651024e+00 -2.416355e+01 -2.757678e+00 2.461216e+00 -1.278680e+01 Atom coordinates: 336 C -6.569059e+00 2.361001e+00 -2.403029e+01 -3.476196e+00 1.249388e+00 -1.271628e+01 Atom coordinates: 337 C -6.937176e+00 9.404218e-01 -2.628015e+01 -3.670995e+00 4.976498e-01 -1.390685e+01 Atom coordinates: 338 C -6.792372e+00 -1.753730e+00 -2.614216e+01 -3.594368e+00 -9.280339e-01 -1.383384e+01 Atom coordinates: 339 C -6.268796e+00 -3.121074e+00 -2.836915e+01 -3.317304e+00 -1.651601e+00 -1.501231e+01 Atom coordinates: 340 C -4.665646e+00 -5.269021e+00 -2.822335e+01 -2.468954e+00 -2.788246e+00 -1.493515e+01 Atom coordinates: 341 C -3.438934e+00 -6.105447e+00 -3.048193e+01 -1.819805e+00 -3.230864e+00 -1.613034e+01 Atom coordinates: 342 C -4.427615e+00 -5.415962e+00 -3.290003e+01 -2.342993e+00 -2.866004e+00 -1.740995e+01 Atom coordinates: 343 C -3.253019e+00 -6.274240e+00 -3.511942e+01 -1.721424e+00 -3.320185e+00 -1.858439e+01 Atom coordinates: 344 C -4.466007e+00 -5.688701e+00 -3.745697e+01 -2.363309e+00 -3.010331e+00 -1.982137e+01 Atom coordinates: 345 C -1.932494e+00 6.759337e+00 -2.667615e+01 -1.022632e+00 3.576887e+00 -1.411641e+01 Atom coordinates: 346 C -4.327889e+00 5.512584e+00 -2.655107e+01 -2.290220e+00 2.917134e+00 -1.405022e+01 Atom coordinates: 347 C -5.347273e+00 4.470558e+00 -2.878742e+01 -2.829655e+00 2.365717e+00 -1.523364e+01 Atom coordinates: 348 C -6.634921e+00 2.129227e+00 -2.865398e+01 -3.511049e+00 1.126739e+00 -1.516303e+01 Atom coordinates: 349 C -6.890649e+00 6.742436e-01 -3.092295e+01 -3.646374e+00 3.567944e-01 -1.636372e+01 Atom coordinates: 350 C -6.660166e+00 -1.956654e+00 -3.078254e+01 -3.524408e+00 -1.035417e+00 -1.628942e+01 Atom coordinates: 351 C -6.122976e+00 -3.317164e+00 -3.304840e+01 -3.240139e+00 -1.755367e+00 -1.748846e+01 Atom coordinates: 352 C -6.619580e+00 -2.221244e+00 -3.541866e+01 -3.502931e+00 -1.175432e+00 -1.874275e+01 Atom coordinates: 353 C -6.117978e+00 -3.730080e+00 -3.759981e+01 -3.237494e+00 -1.973873e+00 -1.989696e+01 Atom coordinates: 354 C -2.144343e+00 6.622415e+00 -3.132660e+01 -1.134737e+00 3.504431e+00 -1.657732e+01 Atom coordinates: 355 C -4.447908e+00 5.322145e+00 -3.120104e+01 -2.353731e+00 2.816358e+00 -1.651088e+01 Atom coordinates: 356 C -5.449524e+00 4.279756e+00 -3.346751e+01 -2.883764e+00 2.264749e+00 -1.771025e+01 Atom coordinates: 357 C -6.669458e+00 1.868189e+00 -3.333122e+01 -3.529325e+00 9.886029e-01 -1.763812e+01 Atom coordinates: 358 C -6.949782e+00 4.486251e-01 -3.555773e+01 -3.677666e+00 2.374022e-01 -1.881634e+01 Atom coordinates: 359 C -6.917027e+00 1.808062e+00 -3.789595e+01 -3.660333e+00 9.567850e-01 -2.005367e+01 Atom coordinates: 360 C -2.337897e+00 6.564522e+00 -3.596410e+01 -1.237162e+00 3.473795e+00 -1.903138e+01 Atom coordinates: 361 C -1.058712e+00 7.100466e+00 -3.830239e+01 -5.602461e-01 3.757405e+00 -2.026875e+01 Atom coordinates: 362 C -4.626675e+00 5.176092e+00 -3.583845e+01 -2.448331e+00 2.739070e+00 -1.896489e+01 Atom coordinates: 363 C -5.805017e+00 4.110864e+00 -3.802964e+01 -3.071883e+00 2.175375e+00 -2.012442e+01 Atom coordinates: 364 C -1.535805e+00 7.067726e+00 3.841573e+01 -8.127128e-01 3.740080e+00 2.032873e+01 Atom coordinates: 365 C 1.491989e+00 7.078327e+00 -3.841558e+01 7.895268e-01 3.745689e+00 -2.032865e+01 Atom coordinates: 366 H 2.143724e+00 7.458178e+00 4.000145e+01 1.134410e+00 3.946698e+00 2.116785e+01 Atom coordinates: 367 H 7.702507e+00 9.683483e-01 3.959008e+01 4.075991e+00 5.124278e-01 2.095017e+01 Atom coordinates: 368 H 5.654423e+00 5.156895e+00 3.983249e+01 2.992192e+00 2.728911e+00 2.107845e+01 Atom coordinates: 369 H 4.002333e+00 -6.732692e+00 3.915498e+01 2.117943e+00 -3.562787e+00 2.071992e+01 Atom coordinates: 370 H 6.989735e+00 -3.162708e+00 3.941250e+01 3.698808e+00 -1.673633e+00 2.085620e+01 Atom coordinates: 371 H -4.520036e+00 -6.609989e+00 3.869383e+01 -2.391900e+00 -3.497855e+00 2.047589e+01 Atom coordinates: 372 H -2.593079e-02 -7.795086e+00 3.896257e+01 -1.372198e-02 -4.124982e+00 2.061810e+01 Atom coordinates: 373 H -8.046212e+00 1.119268e+00 3.824800e+01 -4.257872e+00 5.922913e-01 2.023997e+01 Atom coordinates: 374 H -7.229399e+00 -3.455341e+00 3.849467e+01 -3.825633e+00 -1.828488e+00 2.037050e+01 Atom coordinates: 375 H -6.045004e+00 4.654098e+00 3.814765e+01 -3.198878e+00 2.462843e+00 2.018686e+01 Atom coordinates: 376 H 6.016400e+00 4.693454e+00 -3.814731e+01 3.183742e+00 2.483669e+00 -2.018669e+01 Atom coordinates: 377 H 8.036738e+00 1.170318e+00 -3.824845e+01 4.252858e+00 6.193057e-01 -2.024021e+01 Atom coordinates: 378 H 7.248844e+00 -3.409305e+00 -3.849497e+01 3.835923e+00 -1.804127e+00 -2.037066e+01 Atom coordinates: 379 H 4.561012e+00 -6.582609e+00 -3.869381e+01 2.413583e+00 -3.483367e+00 -2.047588e+01 Atom coordinates: 380 H 7.470027e-02 -7.797571e+00 -3.896240e+01 3.952968e-02 -4.126297e+00 -2.061801e+01 Atom coordinates: 381 H -3.961118e+00 -6.759366e+00 -3.915467e+01 -2.096133e+00 -3.576903e+00 -2.071976e+01 Atom coordinates: 382 H -6.967893e+00 -3.206120e+00 -3.941287e+01 -3.687250e+00 -1.696606e+00 -2.085639e+01 Atom coordinates: 383 H -7.705347e+00 9.184533e-01 -3.959082e+01 -4.077494e+00 4.860246e-01 -2.095056e+01 Atom coordinates: 384 H -2.189632e+00 7.443004e+00 -4.000190e+01 -1.158703e+00 3.938668e+00 -2.116809e+01 Atom coordinates: 385 H -5.683791e+00 5.119674e+00 -3.983318e+01 -3.007732e+00 2.709215e+00 -2.107881e+01 Atom coordinates: 386 H -2.546179e+00 7.380162e+00 4.019623e+01 -1.347380e+00 3.905413e+00 2.127093e+01 Atom coordinates: 387 H 2.500159e+00 7.397625e+00 -4.019587e+01 1.323027e+00 3.914655e+00 -2.127074e+01 Atom coordinates: 388 C 5.320838e+00 1.239826e+01 -1.359528e+01 2.815666e+00 6.560875e+00 -7.194310e+00 Atom coordinates: 389 C 4.590027e+00 1.274356e+01 -1.113817e+01 2.428937e+00 6.743600e+00 -5.894064e+00 Atom coordinates: 390 C 6.394253e+00 1.187279e+01 -9.354408e+00 3.383693e+00 6.282811e+00 -4.950139e+00 Atom coordinates: 391 C 8.378686e+00 1.061908e+01 -1.044431e+01 4.433810e+00 5.619377e+00 -5.526890e+00 Atom coordinates: 392 S 8.218002e+00 1.076518e+01 -1.377028e+01 4.348779e+00 5.696687e+00 -7.286919e+00 Atom coordinates: 393 H 2.767897e+00 1.353081e+01 -1.055222e+01 1.464708e+00 7.160197e+00 -5.583996e+00 Atom coordinates: 394 H 6.110320e+00 1.208522e+01 -7.311794e+00 3.233442e+00 6.395221e+00 -3.869235e+00 Atom coordinates: 395 C -5.347779e+00 1.237837e+01 -2.338442e+01 -2.829923e+00 6.550352e+00 -1.237450e+01 Atom coordinates: 396 C -6.121443e+00 1.207164e+01 -2.095834e+01 -3.239328e+00 6.388038e+00 -1.109068e+01 Atom coordinates: 397 C -4.251593e+00 1.278735e+01 -1.915956e+01 -2.249846e+00 6.766773e+00 -1.013880e+01 Atom coordinates: 398 C -1.980447e+00 1.337758e+01 -2.024866e+01 -1.048008e+00 7.079108e+00 -1.071513e+01 Atom coordinates: 399 S -2.216428e+00 1.335482e+01 -2.358188e+01 -1.172883e+00 7.067069e+00 -1.247899e+01 Atom coordinates: 400 H -6.483791e+00 1.198502e+01 -2.507436e+01 -3.431074e+00 6.342198e+00 -1.326878e+01 Atom coordinates: 401 H -7.956863e+00 1.129399e+01 -2.040050e+01 -4.210590e+00 5.976524e+00 -1.079548e+01 Atom coordinates: 402 H -4.607855e+00 1.272923e+01 -1.711735e+01 -2.438372e+00 6.736017e+00 -9.058110e+00 Atom coordinates: 403 C 1.267452e+01 4.633048e+00 -3.792688e+00 6.707068e+00 2.451703e+00 -2.007004e+00 Atom coordinates: 404 C 1.242542e+01 5.401707e+00 -1.335380e+00 6.575250e+00 2.858460e+00 -7.066524e-01 Atom coordinates: 405 C 1.302768e+01 3.491091e+00 4.482588e-01 6.893952e+00 1.847406e+00 2.372084e-01 Atom coordinates: 406 C 1.347687e+01 1.187141e+00 -6.413339e-01 7.131652e+00 6.282078e-01 -3.393793e-01 Atom coordinates: 407 S 1.347277e+01 1.404868e+00 -3.967445e+00 7.129482e+00 7.434243e-01 -2.099481e+00 Atom coordinates: 408 H 1.174882e+01 7.268286e+00 -7.485864e-01 6.217206e+00 3.846211e+00 -3.961349e-01 Atom coordinates: 409 H 1.298739e+01 3.843749e+00 2.490820e+00 6.872629e+00 2.034024e+00 1.318085e+00 Atom coordinates: 410 C 3.897758e-01 1.351796e+01 -1.896371e+01 2.062605e-01 7.153395e+00 -1.003516e+01 Atom coordinates: 411 C 2.715291e+00 1.320810e+01 -2.005367e+01 1.436870e+00 6.989427e+00 -1.061195e+01 Atom coordinates: 412 C 4.658250e+00 1.271980e+01 -1.826961e+01 2.465040e+00 6.731031e+00 -9.667863e+00 Atom coordinates: 413 C 3.875972e+00 1.292247e+01 -1.581271e+01 2.051076e+00 6.838275e+00 -8.367726e+00 Atom coordinates: 414 S 6.056723e-01 1.352565e+01 -1.563809e+01 3.205080e-01 7.157467e+00 -8.275323e+00 Atom coordinates: 415 H 3.069080e+00 1.318981e+01 -2.209646e+01 1.624087e+00 6.979749e+00 -1.169294e+01 Atom coordinates: 416 H 6.561234e+00 1.215477e+01 -1.885631e+01 3.472055e+00 6.432025e+00 -9.978332e+00 Atom coordinates: 417 C 1.010698e+01 8.991359e+00 -9.161071e+00 5.348382e+00 4.758022e+00 -4.847830e+00 Atom coordinates: 418 C 1.147761e+01 7.085866e+00 -1.025070e+01 6.073688e+00 3.749679e+00 -5.424434e+00 Atom coordinates: 419 C 1.245441e+01 5.336789e+00 -8.467044e+00 6.590591e+00 2.824107e+00 -4.480567e+00 Atom coordinates: 420 C 1.206568e+01 6.045090e+00 -6.009806e+00 6.384881e+00 3.198924e+00 -3.180252e+00 Atom coordinates: 421 S 1.026097e+01 8.838989e+00 -5.835077e+00 5.429869e+00 4.677392e+00 -3.087789e+00 Atom coordinates: 422 H 1.170598e+01 6.814860e+00 -1.229334e+01 6.194539e+00 3.606268e+00 -6.505354e+00 Atom coordinates: 423 H 1.334963e+01 3.564396e+00 -9.054152e+00 7.064319e+00 1.886197e+00 -4.791251e+00 Atom coordinates: 424 C 1.347807e+01 -1.187431e+00 6.413852e-01 7.132286e+00 -6.283615e-01 3.394064e-01 Atom coordinates: 425 C 1.302989e+01 -3.491749e+00 -4.483782e-01 6.895123e+00 -1.847754e+00 -2.372715e-01 Atom coordinates: 426 C 1.242634e+01 -5.402016e+00 1.335095e+00 6.575738e+00 -2.858624e+00 7.065021e-01 Atom coordinates: 427 C 1.267476e+01 -4.633540e+00 3.792421e+00 6.707194e+00 -2.451964e+00 2.006863e+00 Atom coordinates: 428 S 1.347325e+01 -1.404533e+00 3.967315e+00 7.129737e+00 -7.432468e-01 2.099413e+00 Atom coordinates: 429 H 1.299104e+01 -3.844128e+00 -2.490989e+00 6.874562e+00 -2.034225e+00 -1.318174e+00 Atom coordinates: 430 H 1.174980e+01 -7.268869e+00 7.479903e-01 6.217724e+00 -3.846520e+00 3.958194e-01 Atom coordinates: 431 S -2.215626e+00 -1.335522e+01 2.358235e+01 -1.172459e+00 -7.067277e+00 1.247924e+01 Atom coordinates: 432 C -5.347957e+00 -1.238065e+01 2.338532e+01 -2.830017e+00 -6.551558e+00 1.237498e+01 Atom coordinates: 433 C -6.121857e+00 -1.207320e+01 2.095953e+01 -3.239547e+00 -6.388861e+00 1.109130e+01 Atom coordinates: 434 C -1.980054e+00 -1.337629e+01 2.024895e+01 -1.047799e+00 -7.078430e+00 1.071528e+01 Atom coordinates: 435 C 2.715610e+00 -1.320887e+01 2.005343e+01 1.437039e+00 -6.989834e+00 1.061182e+01 Atom coordinates: 436 C -4.251855e+00 -1.278856e+01 1.916028e+01 -2.249985e+00 -6.767413e+00 1.013918e+01 Atom coordinates: 437 C 3.898294e-01 -1.351891e+01 1.896378e+01 2.062888e-01 -7.153897e+00 1.003520e+01 Atom coordinates: 438 C 4.658312e+00 -1.271933e+01 1.826957e+01 2.465073e+00 -6.730779e+00 9.667841e+00 Atom coordinates: 439 H 3.068688e+00 -1.319019e+01 2.209640e+01 1.623880e+00 -6.979947e+00 1.169291e+01 Atom coordinates: 440 H -7.956038e+00 -1.129290e+01 2.040218e+01 -4.210154e+00 -5.975946e+00 1.079637e+01 Atom coordinates: 441 S 6.050832e-01 -1.352653e+01 1.563808e+01 3.201962e-01 -7.157929e+00 8.275315e+00 Atom coordinates: 442 C 3.876213e+00 -1.292272e+01 1.581259e+01 2.051204e+00 -6.838411e+00 8.367663e+00 Atom coordinates: 443 H 6.561729e+00 -1.215553e+01 1.885640e+01 3.472318e+00 -6.432432e+00 9.978379e+00 Atom coordinates: 444 H -4.607696e+00 -1.272693e+01 1.711824e+01 -2.438288e+00 -6.734800e+00 9.058585e+00 Atom coordinates: 445 S 8.218145e+00 -1.076651e+01 1.376999e+01 4.348855e+00 -5.697392e+00 7.286767e+00 Atom coordinates: 446 C 5.320598e+00 -1.239727e+01 1.359521e+01 2.815539e+00 -6.560352e+00 7.194273e+00 Atom coordinates: 447 C 4.589999e+00 -1.274329e+01 1.113795e+01 2.428923e+00 -6.743460e+00 5.893950e+00 Atom coordinates: 448 C 8.379181e+00 -1.062001e+01 1.044389e+01 4.434072e+00 -5.619867e+00 5.526667e+00 Atom coordinates: 449 C 1.147759e+01 -7.086044e+00 1.025050e+01 6.073678e+00 -3.749773e+00 5.424330e+00 Atom coordinates: 450 C 6.393412e+00 -1.187172e+01 9.354165e+00 3.383248e+00 -6.282244e+00 4.950011e+00 Atom coordinates: 451 C 1.010801e+01 -8.992503e+00 9.160785e+00 5.348929e+00 -4.758628e+00 4.847678e+00 Atom coordinates: 452 C 1.245432e+01 -5.337372e+00 8.466846e+00 6.590542e+00 -2.824416e+00 4.480462e+00 Atom coordinates: 453 H 1.170861e+01 -6.816611e+00 1.229312e+01 6.195932e+00 -3.607195e+00 6.505238e+00 Atom coordinates: 454 H 2.767465e+00 -1.352938e+01 1.055193e+01 1.464479e+00 -7.159438e+00 5.583840e+00 Atom coordinates: 455 S 1.026268e+01 -8.840140e+00 5.834970e+00 5.430778e+00 -4.678000e+00 3.087733e+00 Atom coordinates: 456 C 1.206516e+01 -6.045144e+00 6.009549e+00 6.384606e+00 -3.198953e+00 3.180116e+00 Atom coordinates: 457 H 1.334962e+01 -3.564728e+00 9.053867e+00 7.064317e+00 -1.886373e+00 4.791100e+00 Atom coordinates: 458 H 6.109040e+00 -1.208466e+01 7.311628e+00 3.232764e+00 -6.394927e+00 3.869147e+00 Atom coordinates: 459 H -6.481214e+00 -1.198204e+01 2.507568e+01 -3.429711e+00 -6.340623e+00 1.326948e+01 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Mass: 9.232687e-01 -1.340968e-05 -1.219040e-07 4.885727e-01 -7.096098e-06 -6.450884e-08 | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | Center of Core: 9.232899e-01 -1.327036e-05 -1.219683e-07 4.885839e-01 -7.022369e-06 -6.454284e-08 | i-th | occ/unocc | e[a.u.] | e[eV] | Energy of MO: 0 occ -1.744811e+00 -4.747909e+01 Energy of MO: 1 occ -1.733697e+00 -4.717668e+01 Energy of MO: 2 occ -1.716851e+00 -4.671827e+01 Energy of MO: 3 occ -1.694689e+00 -4.611519e+01 Energy of MO: 4 occ -1.694436e+00 -4.610832e+01 Energy of MO: 5 occ -1.693769e+00 -4.609018e+01 Energy of MO: 6 occ -1.684188e+00 -4.582945e+01 Energy of MO: 7 occ -1.683462e+00 -4.580969e+01 Energy of MO: 8 occ -1.668190e+00 -4.539413e+01 Energy of MO: 9 occ -1.667607e+00 -4.537827e+01 Energy of MO: 10 occ -1.665203e+00 -4.531284e+01 Energy of MO: 11 occ -1.646725e+00 -4.481002e+01 Energy of MO: 12 occ -1.645564e+00 -4.477843e+01 Energy of MO: 13 occ -1.631541e+00 -4.439686e+01 Energy of MO: 14 occ -1.619913e+00 -4.408042e+01 Energy of MO: 15 occ -1.617890e+00 -4.402538e+01 Energy of MO: 16 occ -1.593514e+00 -4.336206e+01 Energy of MO: 17 occ -1.588121e+00 -4.321533e+01 Energy of MO: 18 occ -1.584708e+00 -4.312246e+01 Energy of MO: 19 occ -1.561413e+00 -4.248856e+01 Energy of MO: 20 occ -1.561315e+00 -4.248588e+01 Energy of MO: 21 occ -1.552833e+00 -4.225507e+01 Energy of MO: 22 occ -1.552450e+00 -4.224466e+01 Energy of MO: 23 occ -1.552019e+00 -4.223293e+01 Energy of MO: 24 occ -1.551264e+00 -4.221238e+01 Energy of MO: 25 occ -1.545882e+00 -4.206593e+01 Energy of MO: 26 occ -1.538637e+00 -4.186879e+01 Energy of MO: 27 occ -1.537602e+00 -4.184062e+01 Energy of MO: 28 occ -1.520185e+00 -4.136666e+01 Energy of MO: 29 occ -1.519869e+00 -4.135807e+01 Energy of MO: 30 occ -1.511075e+00 -4.111879e+01 Energy of MO: 31 occ -1.510573e+00 -4.110511e+01 Energy of MO: 32 occ -1.503105e+00 -4.090190e+01 Energy of MO: 33 occ -1.499161e+00 -4.079457e+01 Energy of MO: 34 occ -1.495694e+00 -4.070023e+01 Energy of MO: 35 occ -1.489476e+00 -4.053104e+01 Energy of MO: 36 occ -1.486993e+00 -4.046347e+01 Energy of MO: 37 occ -1.476074e+00 -4.016633e+01 Energy of MO: 38 occ -1.472014e+00 -4.005586e+01 Energy of MO: 39 occ -1.469379e+00 -3.998415e+01 Energy of MO: 40 occ -1.466319e+00 -3.990089e+01 Energy of MO: 41 occ -1.465424e+00 -3.987653e+01 Energy of MO: 42 occ -1.459430e+00 -3.971343e+01 Energy of MO: 43 occ -1.453360e+00 -3.954826e+01 Energy of MO: 44 occ -1.443800e+00 -3.928812e+01 Energy of MO: 45 occ -1.437804e+00 -3.912496e+01 Energy of MO: 46 occ -1.435832e+00 -3.907128e+01 Energy of MO: 47 occ -1.421850e+00 -3.869082e+01 Energy of MO: 48 occ -1.421055e+00 -3.866917e+01 Energy of MO: 49 occ -1.418644e+00 -3.860358e+01 Energy of MO: 50 occ -1.404702e+00 -3.822420e+01 Energy of MO: 51 occ -1.402725e+00 -3.817040e+01 Energy of MO: 52 occ -1.400717e+00 -3.811576e+01 Energy of MO: 53 occ -1.395350e+00 -3.796970e+01 Energy of MO: 54 occ -1.381432e+00 -3.759097e+01 Energy of MO: 55 occ -1.380968e+00 -3.757836e+01 Energy of MO: 56 occ -1.377315e+00 -3.747894e+01 Energy of MO: 57 occ -1.374733e+00 -3.740869e+01 Energy of MO: 58 occ -1.374240e+00 -3.739527e+01 Energy of MO: 59 occ -1.370194e+00 -3.728519e+01 Energy of MO: 60 occ -1.368494e+00 -3.723891e+01 Energy of MO: 61 occ -1.365265e+00 -3.715106e+01 Energy of MO: 62 occ -1.363752e+00 -3.710987e+01 Energy of MO: 63 occ -1.363666e+00 -3.710755e+01 Energy of MO: 64 occ -1.361812e+00 -3.705708e+01 Energy of MO: 65 occ -1.351533e+00 -3.677737e+01 Energy of MO: 66 occ -1.349159e+00 -3.671277e+01 Energy of MO: 67 occ -1.347998e+00 -3.668119e+01 Energy of MO: 68 occ -1.344843e+00 -3.659532e+01 Energy of MO: 69 occ -1.334839e+00 -3.632311e+01 Energy of MO: 70 occ -1.332444e+00 -3.625792e+01 Energy of MO: 71 occ -1.328770e+00 -3.615796e+01 Energy of MO: 72 occ -1.326114e+00 -3.608568e+01 Energy of MO: 73 occ -1.319654e+00 -3.590989e+01 Energy of MO: 74 occ -1.319269e+00 -3.589942e+01 Energy of MO: 75 occ -1.318787e+00 -3.588632e+01 Energy of MO: 76 occ -1.309255e+00 -3.562692e+01 Energy of MO: 77 occ -1.308673e+00 -3.561108e+01 Energy of MO: 78 occ -1.301554e+00 -3.541737e+01 Energy of MO: 79 occ -1.284293e+00 -3.494768e+01 Energy of MO: 80 occ -1.282172e+00 -3.488997e+01 Energy of MO: 81 occ -1.280132e+00 -3.483446e+01 Energy of MO: 82 occ -1.278911e+00 -3.480123e+01 Energy of MO: 83 occ -1.272660e+00 -3.463112e+01 Energy of MO: 84 occ -1.270949e+00 -3.458455e+01 Energy of MO: 85 occ -1.257807e+00 -3.422696e+01 Energy of MO: 86 occ -1.253947e+00 -3.412190e+01 Energy of MO: 87 occ -1.248053e+00 -3.396151e+01 Energy of MO: 88 occ -1.238828e+00 -3.371048e+01 Energy of MO: 89 occ -1.236453e+00 -3.364586e+01 Energy of MO: 90 occ -1.225248e+00 -3.334095e+01 Energy of MO: 91 occ -1.223976e+00 -3.330634e+01 Energy of MO: 92 occ -1.223036e+00 -3.328077e+01 Energy of MO: 93 occ -1.219295e+00 -3.317896e+01 Energy of MO: 94 occ -1.204801e+00 -3.278457e+01 Energy of MO: 95 occ -1.201288e+00 -3.268897e+01 Energy of MO: 96 occ -1.196213e+00 -3.255087e+01 Energy of MO: 97 occ -1.196066e+00 -3.254689e+01 Energy of MO: 98 occ -1.193039e+00 -3.246450e+01 Energy of MO: 99 occ -1.191347e+00 -3.241845e+01 Energy of MO: 100 occ -1.190192e+00 -3.238702e+01 Energy of MO: 101 occ -1.188799e+00 -3.234913e+01 Energy of MO: 102 occ -1.188186e+00 -3.233244e+01 Energy of MO: 103 occ -1.183697e+00 -3.221029e+01 Energy of MO: 104 occ -1.181912e+00 -3.216172e+01 Energy of MO: 105 occ -1.181083e+00 -3.213916e+01 Energy of MO: 106 occ -1.177957e+00 -3.205410e+01 Energy of MO: 107 occ -1.174856e+00 -3.196972e+01 Energy of MO: 108 occ -1.169176e+00 -3.181516e+01 Energy of MO: 109 occ -1.168245e+00 -3.178981e+01 Energy of MO: 110 occ -1.164611e+00 -3.169094e+01 Energy of MO: 111 occ -1.161576e+00 -3.160834e+01 Energy of MO: 112 occ -1.159384e+00 -3.154869e+01 Energy of MO: 113 occ -1.157778e+00 -3.150501e+01 Energy of MO: 114 occ -1.156509e+00 -3.147046e+01 Energy of MO: 115 occ -1.153195e+00 -3.138027e+01 Energy of MO: 116 occ -1.142605e+00 -3.109211e+01 Energy of MO: 117 occ -1.141696e+00 -3.106738e+01 Energy of MO: 118 occ -1.138695e+00 -3.098570e+01 Energy of MO: 119 occ -1.137575e+00 -3.095523e+01 Energy of MO: 120 occ -1.132620e+00 -3.082039e+01 Energy of MO: 121 occ -1.129756e+00 -3.074247e+01 Energy of MO: 122 occ -1.128549e+00 -3.070963e+01 Energy of MO: 123 occ -1.124738e+00 -3.060593e+01 Energy of MO: 124 occ -1.119726e+00 -3.046953e+01 Energy of MO: 125 occ -1.117046e+00 -3.039662e+01 Energy of MO: 126 occ -1.116484e+00 -3.038133e+01 Energy of MO: 127 occ -1.112661e+00 -3.027729e+01 Energy of MO: 128 occ -1.102613e+00 -3.000388e+01 Energy of MO: 129 occ -1.102397e+00 -2.999798e+01 Energy of MO: 130 occ -1.098816e+00 -2.990055e+01 Energy of MO: 131 occ -1.096340e+00 -2.983318e+01 Energy of MO: 132 occ -1.092088e+00 -2.971747e+01 Energy of MO: 133 occ -1.086596e+00 -2.956803e+01 Energy of MO: 134 occ -1.082308e+00 -2.945133e+01 Energy of MO: 135 occ -1.081530e+00 -2.943016e+01 Energy of MO: 136 occ -1.079745e+00 -2.938158e+01 Energy of MO: 137 occ -1.075974e+00 -2.927899e+01 Energy of MO: 138 occ -1.075075e+00 -2.925451e+01 Energy of MO: 139 occ -1.069435e+00 -2.910105e+01 Energy of MO: 140 occ -1.065616e+00 -2.899712e+01 Energy of MO: 141 occ -1.057153e+00 -2.876683e+01 Energy of MO: 142 occ -1.052868e+00 -2.865023e+01 Energy of MO: 143 occ -1.049742e+00 -2.856517e+01 Energy of MO: 144 occ -1.049012e+00 -2.854529e+01 Energy of MO: 145 occ -1.046578e+00 -2.847906e+01 Energy of MO: 146 occ -1.046544e+00 -2.847813e+01 Energy of MO: 147 occ -1.037527e+00 -2.823278e+01 Energy of MO: 148 occ -1.037058e+00 -2.822002e+01 Energy of MO: 149 occ -1.036243e+00 -2.819784e+01 Energy of MO: 150 occ -1.028771e+00 -2.799450e+01 Energy of MO: 151 occ -1.025935e+00 -2.791733e+01 Energy of MO: 152 occ -1.025471e+00 -2.790471e+01 Energy of MO: 153 occ -1.021911e+00 -2.780784e+01 Energy of MO: 154 occ -1.021334e+00 -2.779215e+01 Energy of MO: 155 occ -1.021062e+00 -2.778474e+01 Energy of MO: 156 occ -1.020673e+00 -2.777415e+01 Energy of MO: 157 occ -1.015893e+00 -2.764408e+01 Energy of MO: 158 occ -1.014985e+00 -2.761938e+01 Energy of MO: 159 occ -1.014838e+00 -2.761537e+01 Energy of MO: 160 occ -1.012804e+00 -2.756003e+01 Energy of MO: 161 occ -1.011508e+00 -2.752475e+01 Energy of MO: 162 occ -1.009864e+00 -2.748001e+01 Energy of MO: 163 occ -1.008539e+00 -2.744396e+01 Energy of MO: 164 occ -1.006809e+00 -2.739690e+01 Energy of MO: 165 occ -1.005981e+00 -2.737437e+01 Energy of MO: 166 occ -1.001616e+00 -2.725557e+01 Energy of MO: 167 occ -9.979820e-01 -2.715669e+01 Energy of MO: 168 occ -9.964529e-01 -2.711508e+01 Energy of MO: 169 occ -9.959725e-01 -2.710201e+01 Energy of MO: 170 occ -9.901225e-01 -2.694282e+01 Energy of MO: 171 occ -9.900055e-01 -2.693964e+01 Energy of MO: 172 occ -9.894709e-01 -2.692509e+01 Energy of MO: 173 occ -9.886851e-01 -2.690371e+01 Energy of MO: 174 occ -9.849915e-01 -2.680320e+01 Energy of MO: 175 occ -9.836243e-01 -2.676599e+01 Energy of MO: 176 occ -9.828957e-01 -2.674617e+01 Energy of MO: 177 occ -9.826332e-01 -2.673902e+01 Energy of MO: 178 occ -9.810356e-01 -2.669555e+01 Energy of MO: 179 occ -9.805703e-01 -2.668289e+01 Energy of MO: 180 occ -9.794504e-01 -2.665241e+01 Energy of MO: 181 occ -9.744176e-01 -2.651546e+01 Energy of MO: 182 occ -9.726122e-01 -2.646634e+01 Energy of MO: 183 occ -9.722142e-01 -2.645551e+01 Energy of MO: 184 occ -9.712169e-01 -2.642837e+01 Energy of MO: 185 occ -9.706852e-01 -2.641390e+01 Energy of MO: 186 occ -9.692163e-01 -2.637393e+01 Energy of MO: 187 occ -9.622390e-01 -2.618407e+01 Energy of MO: 188 occ -9.614225e-01 -2.616185e+01 Energy of MO: 189 occ -9.601047e-01 -2.612599e+01 Energy of MO: 190 occ -9.590110e-01 -2.609622e+01 Energy of MO: 191 occ -9.571735e-01 -2.604622e+01 Energy of MO: 192 occ -9.550256e-01 -2.598778e+01 Energy of MO: 193 occ -9.536545e-01 -2.595047e+01 Energy of MO: 194 occ -9.505436e-01 -2.586582e+01 Energy of MO: 195 occ -9.499748e-01 -2.585034e+01 Energy of MO: 196 occ -9.475905e-01 -2.578545e+01 Energy of MO: 197 occ -9.463684e-01 -2.575220e+01 Energy of MO: 198 occ -9.373096e-01 -2.550570e+01 Energy of MO: 199 occ -9.363937e-01 -2.548077e+01 Energy of MO: 200 occ -9.348017e-01 -2.543745e+01 Energy of MO: 201 occ -9.261714e-01 -2.520261e+01 Energy of MO: 202 occ -9.239984e-01 -2.514348e+01 Energy of MO: 203 occ -9.166574e-01 -2.494372e+01 Energy of MO: 204 occ -9.153916e-01 -2.490927e+01 Energy of MO: 205 occ -9.151148e-01 -2.490174e+01 Energy of MO: 206 occ -9.136874e-01 -2.486290e+01 Energy of MO: 207 occ -9.126987e-01 -2.483600e+01 Energy of MO: 208 occ -9.104421e-01 -2.477459e+01 Energy of MO: 209 occ -9.049971e-01 -2.462642e+01 Energy of MO: 210 occ -9.048449e-01 -2.462228e+01 Energy of MO: 211 occ -8.984332e-01 -2.444781e+01 Energy of MO: 212 occ -8.980126e-01 -2.443636e+01 Energy of MO: 213 occ -8.975194e-01 -2.442294e+01 Energy of MO: 214 occ -8.901978e-01 -2.422371e+01 Energy of MO: 215 occ -8.887560e-01 -2.418447e+01 Energy of MO: 216 occ -8.869903e-01 -2.413643e+01 Energy of MO: 217 occ -8.865058e-01 -2.412324e+01 Energy of MO: 218 occ -8.856899e-01 -2.410104e+01 Energy of MO: 219 occ -8.844467e-01 -2.406721e+01 Energy of MO: 220 occ -8.841382e-01 -2.405882e+01 Energy of MO: 221 occ -8.830204e-01 -2.402840e+01 Energy of MO: 222 occ -8.827318e-01 -2.402055e+01 Energy of MO: 223 occ -8.712149e-01 -2.370715e+01 Energy of MO: 224 occ -8.705698e-01 -2.368960e+01 Energy of MO: 225 occ -8.664264e-01 -2.357685e+01 Energy of MO: 226 occ -8.663884e-01 -2.357582e+01 Energy of MO: 227 occ -8.632681e-01 -2.349091e+01 Energy of MO: 228 occ -8.630500e-01 -2.348497e+01 Energy of MO: 229 occ -8.609241e-01 -2.342712e+01 Energy of MO: 230 occ -8.594428e-01 -2.338682e+01 Energy of MO: 231 occ -8.592535e-01 -2.338166e+01 Energy of MO: 232 occ -8.589376e-01 -2.337307e+01 Energy of MO: 233 occ -8.575592e-01 -2.333556e+01 Energy of MO: 234 occ -8.566258e-01 -2.331016e+01 Energy of MO: 235 occ -8.564300e-01 -2.330483e+01 Energy of MO: 236 occ -8.527776e-01 -2.320544e+01 Energy of MO: 237 occ -8.523883e-01 -2.319485e+01 Energy of MO: 238 occ -8.510281e-01 -2.315784e+01 Energy of MO: 239 occ -8.498564e-01 -2.312595e+01 Energy of MO: 240 occ -8.485220e-01 -2.308964e+01 Energy of MO: 241 occ -8.466895e-01 -2.303978e+01 Energy of MO: 242 occ -8.436847e-01 -2.295801e+01 Energy of MO: 243 occ -8.429749e-01 -2.293870e+01 Energy of MO: 244 occ -8.409937e-01 -2.288479e+01 Energy of MO: 245 occ -8.402486e-01 -2.286451e+01 Energy of MO: 246 occ -8.391918e-01 -2.283575e+01 Energy of MO: 247 occ -8.390778e-01 -2.283265e+01 Energy of MO: 248 occ -8.369782e-01 -2.277552e+01 Energy of MO: 249 occ -8.351785e-01 -2.272654e+01 Energy of MO: 250 occ -8.311805e-01 -2.261775e+01 Energy of MO: 251 occ -8.296856e-01 -2.257707e+01 Energy of MO: 252 occ -8.296046e-01 -2.257487e+01 Energy of MO: 253 occ -8.290315e-01 -2.255927e+01 Energy of MO: 254 occ -8.277808e-01 -2.252524e+01 Energy of MO: 255 occ -8.257128e-01 -2.246897e+01 Energy of MO: 256 occ -8.255067e-01 -2.246336e+01 Energy of MO: 257 occ -8.253496e-01 -2.245909e+01 Energy of MO: 258 occ -8.211562e-01 -2.234498e+01 Energy of MO: 259 occ -8.172913e-01 -2.223981e+01 Energy of MO: 260 occ -8.160922e-01 -2.220718e+01 Energy of MO: 261 occ -8.153458e-01 -2.218687e+01 Energy of MO: 262 occ -8.133526e-01 -2.213263e+01 Energy of MO: 263 occ -8.107732e-01 -2.206244e+01 Energy of MO: 264 occ -8.102583e-01 -2.204843e+01 Energy of MO: 265 occ -8.069255e-01 -2.195774e+01 Energy of MO: 266 occ -8.066848e-01 -2.195119e+01 Energy of MO: 267 occ -8.040470e-01 -2.187941e+01 Energy of MO: 268 occ -8.039033e-01 -2.187550e+01 Energy of MO: 269 occ -7.982945e-01 -2.172287e+01 Energy of MO: 270 occ -7.977082e-01 -2.170692e+01 Energy of MO: 271 occ -7.975413e-01 -2.170238e+01 Energy of MO: 272 occ -7.967764e-01 -2.168156e+01 Energy of MO: 273 occ -7.912802e-01 -2.153200e+01 Energy of MO: 274 occ -7.885213e-01 -2.145693e+01 Energy of MO: 275 occ -7.852432e-01 -2.136773e+01 Energy of MO: 276 occ -7.851387e-01 -2.136488e+01 Energy of MO: 277 occ -7.834855e-01 -2.131990e+01 Energy of MO: 278 occ -7.827366e-01 -2.129952e+01 Energy of MO: 279 occ -7.824038e-01 -2.129046e+01 Energy of MO: 280 occ -7.799947e-01 -2.122491e+01 Energy of MO: 281 occ -7.787130e-01 -2.119003e+01 Energy of MO: 282 occ -7.701536e-01 -2.095712e+01 Energy of MO: 283 occ -7.697116e-01 -2.094509e+01 Energy of MO: 284 occ -7.694841e-01 -2.093890e+01 Energy of MO: 285 occ -7.620578e-01 -2.073681e+01 Energy of MO: 286 occ -7.610055e-01 -2.070818e+01 Energy of MO: 287 occ -7.605680e-01 -2.069628e+01 Energy of MO: 288 occ -7.566381e-01 -2.058933e+01 Energy of MO: 289 occ -7.550835e-01 -2.054703e+01 Energy of MO: 290 occ -7.544658e-01 -2.053022e+01 Energy of MO: 291 occ -7.541337e-01 -2.052119e+01 Energy of MO: 292 occ -7.519206e-01 -2.046096e+01 Energy of MO: 293 occ -7.511476e-01 -2.043993e+01 Energy of MO: 294 occ -7.503693e-01 -2.041875e+01 Energy of MO: 295 occ -7.472878e-01 -2.033490e+01 Energy of MO: 296 occ -7.462659e-01 -2.030709e+01 Energy of MO: 297 occ -7.440216e-01 -2.024602e+01 Energy of MO: 298 occ -7.425926e-01 -2.020713e+01 Energy of MO: 299 occ -7.413341e-01 -2.017289e+01 Energy of MO: 300 occ -7.395037e-01 -2.012308e+01 Energy of MO: 301 occ -7.394765e-01 -2.012234e+01 Energy of MO: 302 occ -7.377335e-01 -2.007491e+01 Energy of MO: 303 occ -7.375256e-01 -2.006925e+01 Energy of MO: 304 occ -7.375088e-01 -2.006880e+01 Energy of MO: 305 occ -7.367649e-01 -2.004855e+01 Energy of MO: 306 occ -7.356710e-01 -2.001879e+01 Energy of MO: 307 occ -7.353831e-01 -2.001095e+01 Energy of MO: 308 occ -7.352842e-01 -2.000826e+01 Energy of MO: 309 occ -7.350054e-01 -2.000067e+01 Energy of MO: 310 occ -7.340437e-01 -1.997450e+01 Energy of MO: 311 occ -7.334403e-01 -1.995809e+01 Energy of MO: 312 occ -7.333775e-01 -1.995638e+01 Energy of MO: 313 occ -7.322620e-01 -1.992602e+01 Energy of MO: 314 occ -7.317188e-01 -1.991124e+01 Energy of MO: 315 occ -7.287763e-01 -1.983117e+01 Energy of MO: 316 occ -7.282077e-01 -1.981570e+01 Energy of MO: 317 occ -7.280787e-01 -1.981219e+01 Energy of MO: 318 occ -7.261514e-01 -1.975974e+01 Energy of MO: 319 occ -7.260684e-01 -1.975748e+01 Energy of MO: 320 occ -7.243235e-01 -1.971000e+01 Energy of MO: 321 occ -7.223614e-01 -1.965661e+01 Energy of MO: 322 occ -7.218759e-01 -1.964340e+01 Energy of MO: 323 occ -7.215438e-01 -1.963436e+01 Energy of MO: 324 occ -7.208131e-01 -1.961448e+01 Energy of MO: 325 occ -7.205586e-01 -1.960756e+01 Energy of MO: 326 occ -7.196082e-01 -1.958169e+01 Energy of MO: 327 occ -7.177881e-01 -1.953217e+01 Energy of MO: 328 occ -7.171533e-01 -1.951489e+01 Energy of MO: 329 occ -7.170999e-01 -1.951344e+01 Energy of MO: 330 occ -7.137339e-01 -1.942184e+01 Energy of MO: 331 occ -7.121352e-01 -1.937834e+01 Energy of MO: 332 occ -7.115985e-01 -1.936373e+01 Energy of MO: 333 occ -7.083825e-01 -1.927622e+01 Energy of MO: 334 occ -7.072889e-01 -1.924647e+01 Energy of MO: 335 occ -7.060987e-01 -1.921408e+01 Energy of MO: 336 occ -7.059709e-01 -1.921060e+01 Energy of MO: 337 occ -7.039183e-01 -1.915474e+01 Energy of MO: 338 occ -6.996486e-01 -1.903856e+01 Energy of MO: 339 occ -6.985804e-01 -1.900949e+01 Energy of MO: 340 occ -6.946883e-01 -1.890358e+01 Energy of MO: 341 occ -6.932249e-01 -1.886376e+01 Energy of MO: 342 occ -6.931240e-01 -1.886101e+01 Energy of MO: 343 occ -6.906064e-01 -1.879251e+01 Energy of MO: 344 occ -6.904647e-01 -1.878865e+01 Energy of MO: 345 occ -6.878107e-01 -1.871643e+01 Energy of MO: 346 occ -6.876980e-01 -1.871337e+01 Energy of MO: 347 occ -6.851804e-01 -1.864486e+01 Energy of MO: 348 occ -6.849115e-01 -1.863754e+01 Energy of MO: 349 occ -6.847007e-01 -1.863180e+01 Energy of MO: 350 occ -6.837379e-01 -1.860560e+01 Energy of MO: 351 occ -6.835964e-01 -1.860175e+01 Energy of MO: 352 occ -6.832807e-01 -1.859316e+01 Energy of MO: 353 occ -6.831110e-01 -1.858854e+01 Energy of MO: 354 occ -6.791033e-01 -1.847949e+01 Energy of MO: 355 occ -6.782749e-01 -1.845695e+01 Energy of MO: 356 occ -6.771441e-01 -1.842618e+01 Energy of MO: 357 occ -6.766764e-01 -1.841345e+01 Energy of MO: 358 occ -6.749343e-01 -1.836604e+01 Energy of MO: 359 occ -6.743219e-01 -1.834938e+01 Energy of MO: 360 occ -6.724891e-01 -1.829951e+01 Energy of MO: 361 occ -6.724151e-01 -1.829749e+01 Energy of MO: 362 occ -6.719262e-01 -1.828419e+01 Energy of MO: 363 occ -6.712461e-01 -1.826568e+01 Energy of MO: 364 occ -6.699350e-01 -1.823000e+01 Energy of MO: 365 occ -6.694925e-01 -1.821796e+01 Energy of MO: 366 occ -6.688052e-01 -1.819926e+01 Energy of MO: 367 occ -6.683137e-01 -1.818589e+01 Energy of MO: 368 occ -6.680027e-01 -1.817742e+01 Energy of MO: 369 occ -6.678116e-01 -1.817222e+01 Energy of MO: 370 occ -6.664707e-01 -1.813574e+01 Energy of MO: 371 occ -6.658430e-01 -1.811866e+01 Energy of MO: 372 occ -6.658004e-01 -1.811750e+01 Energy of MO: 373 occ -6.655077e-01 -1.810953e+01 Energy of MO: 374 occ -6.647391e-01 -1.808862e+01 Energy of MO: 375 occ -6.645253e-01 -1.808280e+01 Energy of MO: 376 occ -6.631415e-01 -1.804514e+01 Energy of MO: 377 occ -6.629726e-01 -1.804055e+01 Energy of MO: 378 occ -6.620551e-01 -1.801558e+01 Energy of MO: 379 occ -6.609194e-01 -1.798467e+01 Energy of MO: 380 occ -6.592767e-01 -1.793998e+01 Energy of MO: 381 occ -6.562525e-01 -1.785768e+01 Energy of MO: 382 occ -6.553958e-01 -1.783437e+01 Energy of MO: 383 occ -6.534144e-01 -1.778045e+01 Energy of MO: 384 occ -6.527944e-01 -1.776358e+01 Energy of MO: 385 occ -6.526815e-01 -1.776051e+01 Energy of MO: 386 occ -6.513571e-01 -1.772447e+01 Energy of MO: 387 occ -6.512679e-01 -1.772204e+01 Energy of MO: 388 occ -6.508589e-01 -1.771091e+01 Energy of MO: 389 occ -6.484869e-01 -1.764637e+01 Energy of MO: 390 occ -6.477834e-01 -1.762722e+01 Energy of MO: 391 occ -6.477078e-01 -1.762517e+01 Energy of MO: 392 occ -6.465786e-01 -1.759444e+01 Energy of MO: 393 occ -6.449959e-01 -1.755137e+01 Energy of MO: 394 occ -6.439449e-01 -1.752277e+01 Energy of MO: 395 occ -6.434849e-01 -1.751025e+01 Energy of MO: 396 occ -6.415091e-01 -1.745649e+01 Energy of MO: 397 occ -6.407181e-01 -1.743497e+01 Energy of MO: 398 occ -6.399808e-01 -1.741490e+01 Energy of MO: 399 occ -6.394629e-01 -1.740081e+01 Energy of MO: 400 occ -6.394366e-01 -1.740009e+01 Energy of MO: 401 occ -6.380818e-01 -1.736323e+01 Energy of MO: 402 occ -6.368274e-01 -1.732909e+01 Energy of MO: 403 occ -6.357034e-01 -1.729851e+01 Energy of MO: 404 occ -6.354638e-01 -1.729199e+01 Energy of MO: 405 occ -6.336207e-01 -1.724183e+01 Energy of MO: 406 occ -6.335291e-01 -1.723934e+01 Energy of MO: 407 occ -6.331731e-01 -1.722965e+01 Energy of MO: 408 occ -6.329225e-01 -1.722284e+01 Energy of MO: 409 occ -6.314426e-01 -1.718257e+01 Energy of MO: 410 occ -6.312152e-01 -1.717638e+01 Energy of MO: 411 occ -6.305209e-01 -1.715748e+01 Energy of MO: 412 occ -6.303610e-01 -1.715313e+01 Energy of MO: 413 occ -6.282413e-01 -1.709545e+01 Energy of MO: 414 occ -6.282112e-01 -1.709463e+01 Energy of MO: 415 occ -6.278060e-01 -1.708361e+01 Energy of MO: 416 occ -6.275165e-01 -1.707573e+01 Energy of MO: 417 occ -6.273759e-01 -1.707190e+01 Energy of MO: 418 occ -6.271564e-01 -1.706593e+01 Energy of MO: 419 occ -6.270102e-01 -1.706195e+01 Energy of MO: 420 occ -6.265056e-01 -1.704822e+01 Energy of MO: 421 occ -6.252192e-01 -1.701322e+01 Energy of MO: 422 occ -6.238251e-01 -1.697528e+01 Energy of MO: 423 occ -6.220403e-01 -1.692671e+01 Energy of MO: 424 occ -6.212694e-01 -1.690574e+01 Energy of MO: 425 occ -6.199156e-01 -1.686890e+01 Energy of MO: 426 occ -6.192033e-01 -1.684952e+01 Energy of MO: 427 occ -6.189292e-01 -1.684206e+01 Energy of MO: 428 occ -6.170517e-01 -1.679096e+01 Energy of MO: 429 occ -6.159577e-01 -1.676120e+01 Energy of MO: 430 occ -6.157335e-01 -1.675509e+01 Energy of MO: 431 occ -6.140023e-01 -1.670799e+01 Energy of MO: 432 occ -6.139385e-01 -1.670625e+01 Energy of MO: 433 occ -6.114859e-01 -1.663951e+01 Energy of MO: 434 occ -6.107782e-01 -1.662025e+01 Energy of MO: 435 occ -6.106496e-01 -1.661675e+01 Energy of MO: 436 occ -6.099445e-01 -1.659757e+01 Energy of MO: 437 occ -6.097965e-01 -1.659354e+01 Energy of MO: 438 occ -6.096858e-01 -1.659053e+01 Energy of MO: 439 occ -6.090875e-01 -1.657425e+01 Energy of MO: 440 occ -6.090438e-01 -1.657306e+01 Energy of MO: 441 occ -6.077898e-01 -1.653893e+01 Energy of MO: 442 occ -6.073746e-01 -1.652764e+01 Energy of MO: 443 occ -6.072482e-01 -1.652420e+01 Energy of MO: 444 occ -6.069834e-01 -1.651699e+01 Energy of MO: 445 occ -6.068840e-01 -1.651429e+01 Energy of MO: 446 occ -6.043981e-01 -1.644664e+01 Energy of MO: 447 occ -6.042255e-01 -1.644194e+01 Energy of MO: 448 occ -6.039308e-01 -1.643393e+01 Energy of MO: 449 occ -6.037843e-01 -1.642994e+01 Energy of MO: 450 occ -6.034473e-01 -1.642077e+01 Energy of MO: 451 occ -6.029784e-01 -1.640801e+01 Energy of MO: 452 occ -6.028093e-01 -1.640341e+01 Energy of MO: 453 occ -6.023520e-01 -1.639096e+01 Energy of MO: 454 occ -6.020281e-01 -1.638215e+01 Energy of MO: 455 occ -6.009364e-01 -1.635244e+01 Energy of MO: 456 occ -5.998512e-01 -1.632291e+01 Energy of MO: 457 occ -5.996706e-01 -1.631800e+01 Energy of MO: 458 occ -5.988959e-01 -1.629692e+01 Energy of MO: 459 occ -5.988535e-01 -1.629576e+01 Energy of MO: 460 occ -5.987292e-01 -1.629238e+01 Energy of MO: 461 occ -5.985591e-01 -1.628775e+01 Energy of MO: 462 occ -5.984842e-01 -1.628571e+01 Energy of MO: 463 occ -5.975453e-01 -1.626016e+01 Energy of MO: 464 occ -5.968508e-01 -1.624127e+01 Energy of MO: 465 occ -5.965560e-01 -1.623325e+01 Energy of MO: 466 occ -5.958916e-01 -1.621517e+01 Energy of MO: 467 occ -5.953585e-01 -1.620066e+01 Energy of MO: 468 occ -5.948744e-01 -1.618749e+01 Energy of MO: 469 occ -5.947776e-01 -1.618485e+01 Energy of MO: 470 occ -5.925715e-01 -1.612482e+01 Energy of MO: 471 occ -5.924994e-01 -1.612286e+01 Energy of MO: 472 occ -5.915325e-01 -1.609655e+01 Energy of MO: 473 occ -5.914567e-01 -1.609448e+01 Energy of MO: 474 occ -5.910202e-01 -1.608261e+01 Energy of MO: 475 occ -5.908041e-01 -1.607673e+01 Energy of MO: 476 occ -5.902489e-01 -1.606162e+01 Energy of MO: 477 occ -5.898397e-01 -1.605048e+01 Energy of MO: 478 occ -5.894352e-01 -1.603948e+01 Energy of MO: 479 occ -5.892662e-01 -1.603488e+01 Energy of MO: 480 occ -5.887680e-01 -1.602132e+01 Energy of MO: 481 occ -5.883326e-01 -1.600947e+01 Energy of MO: 482 occ -5.879750e-01 -1.599974e+01 Energy of MO: 483 occ -5.875231e-01 -1.598745e+01 Energy of MO: 484 occ -5.871920e-01 -1.597844e+01 Energy of MO: 485 occ -5.870280e-01 -1.597397e+01 Energy of MO: 486 occ -5.869478e-01 -1.597179e+01 Energy of MO: 487 occ -5.865532e-01 -1.596105e+01 Energy of MO: 488 occ -5.862849e-01 -1.595375e+01 Energy of MO: 489 occ -5.862385e-01 -1.595249e+01 Energy of MO: 490 occ -5.861911e-01 -1.595120e+01 Energy of MO: 491 occ -5.860568e-01 -1.594754e+01 Energy of MO: 492 occ -5.856130e-01 -1.593547e+01 Energy of MO: 493 occ -5.847809e-01 -1.591283e+01 Energy of MO: 494 occ -5.847181e-01 -1.591112e+01 Energy of MO: 495 occ -5.846323e-01 -1.590878e+01 Energy of MO: 496 occ -5.845584e-01 -1.590677e+01 Energy of MO: 497 occ -5.842102e-01 -1.589730e+01 Energy of MO: 498 occ -5.836581e-01 -1.588227e+01 Energy of MO: 499 occ -5.836339e-01 -1.588161e+01 Energy of MO: 500 occ -5.829606e-01 -1.586329e+01 Energy of MO: 501 occ -5.820561e-01 -1.583868e+01 Energy of MO: 502 occ -5.819645e-01 -1.583619e+01 Energy of MO: 503 occ -5.816232e-01 -1.582690e+01 Energy of MO: 504 occ -5.815705e-01 -1.582547e+01 Energy of MO: 505 occ -5.807768e-01 -1.580387e+01 Energy of MO: 506 occ -5.794075e-01 -1.576661e+01 Energy of MO: 507 occ -5.792243e-01 -1.576162e+01 Energy of MO: 508 occ -5.790545e-01 -1.575700e+01 Energy of MO: 509 occ -5.786652e-01 -1.574641e+01 Energy of MO: 510 occ -5.785897e-01 -1.574435e+01 Energy of MO: 511 occ -5.775343e-01 -1.571563e+01 Energy of MO: 512 occ -5.774466e-01 -1.571325e+01 Energy of MO: 513 occ -5.770286e-01 -1.570187e+01 Energy of MO: 514 occ -5.769099e-01 -1.569864e+01 Energy of MO: 515 occ -5.765458e-01 -1.568874e+01 Energy of MO: 516 occ -5.761037e-01 -1.567670e+01 Energy of MO: 517 occ -5.759746e-01 -1.567319e+01 Energy of MO: 518 occ -5.757291e-01 -1.566651e+01 Energy of MO: 519 occ -5.749045e-01 -1.564407e+01 Energy of MO: 520 occ -5.745948e-01 -1.563565e+01 Energy of MO: 521 occ -5.743659e-01 -1.562942e+01 Energy of MO: 522 occ -5.743317e-01 -1.562849e+01 Energy of MO: 523 occ -5.738299e-01 -1.561483e+01 Energy of MO: 524 occ -5.735303e-01 -1.560668e+01 Energy of MO: 525 occ -5.725765e-01 -1.558072e+01 Energy of MO: 526 occ -5.723183e-01 -1.557370e+01 Energy of MO: 527 occ -5.722721e-01 -1.557244e+01 Energy of MO: 528 occ -5.719880e-01 -1.556471e+01 Energy of MO: 529 occ -5.712052e-01 -1.554341e+01 Energy of MO: 530 occ -5.711644e-01 -1.554230e+01 Energy of MO: 531 occ -5.707578e-01 -1.553123e+01 Energy of MO: 532 occ -5.695255e-01 -1.549770e+01 Energy of MO: 533 occ -5.689240e-01 -1.548133e+01 Energy of MO: 534 occ -5.684414e-01 -1.546820e+01 Energy of MO: 535 occ -5.680388e-01 -1.545725e+01 Energy of MO: 536 occ -5.679394e-01 -1.545454e+01 Energy of MO: 537 occ -5.675534e-01 -1.544404e+01 Energy of MO: 538 occ -5.672129e-01 -1.543477e+01 Energy of MO: 539 occ -5.667916e-01 -1.542331e+01 Energy of MO: 540 occ -5.661264e-01 -1.540521e+01 Energy of MO: 541 occ -5.658414e-01 -1.539745e+01 Energy of MO: 542 occ -5.649274e-01 -1.537258e+01 Energy of MO: 543 occ -5.644835e-01 -1.536050e+01 Energy of MO: 544 occ -5.639730e-01 -1.534661e+01 Energy of MO: 545 occ -5.631984e-01 -1.532553e+01 Energy of MO: 546 occ -5.626027e-01 -1.530932e+01 Energy of MO: 547 occ -5.611616e-01 -1.527011e+01 Energy of MO: 548 occ -5.606063e-01 -1.525500e+01 Energy of MO: 549 occ -5.602849e-01 -1.524625e+01 Energy of MO: 550 occ -5.600084e-01 -1.523873e+01 Energy of MO: 551 occ -5.583014e-01 -1.519228e+01 Energy of MO: 552 occ -5.576309e-01 -1.517403e+01 Energy of MO: 553 occ -5.575909e-01 -1.517294e+01 Energy of MO: 554 occ -5.560891e-01 -1.513208e+01 Energy of MO: 555 occ -5.539436e-01 -1.507369e+01 Energy of MO: 556 occ -5.531480e-01 -1.505204e+01 Energy of MO: 557 occ -5.526713e-01 -1.503907e+01 Energy of MO: 558 occ -5.521128e-01 -1.502387e+01 Energy of MO: 559 occ -5.514668e-01 -1.500630e+01 Energy of MO: 560 occ -5.512362e-01 -1.500002e+01 Energy of MO: 561 occ -5.505077e-01 -1.498020e+01 Energy of MO: 562 occ -5.493829e-01 -1.494959e+01 Energy of MO: 563 occ -5.479122e-01 -1.490957e+01 Energy of MO: 564 occ -5.467709e-01 -1.487851e+01 Energy of MO: 565 occ -5.456231e-01 -1.484728e+01 Energy of MO: 566 occ -5.454033e-01 -1.484130e+01 Energy of MO: 567 occ -5.452155e-01 -1.483619e+01 Energy of MO: 568 occ -5.446886e-01 -1.482185e+01 Energy of MO: 569 occ -5.445651e-01 -1.481849e+01 Energy of MO: 570 occ -5.438541e-01 -1.479914e+01 Energy of MO: 571 occ -5.436832e-01 -1.479449e+01 Energy of MO: 572 occ -5.433104e-01 -1.478435e+01 Energy of MO: 573 occ -5.430490e-01 -1.477723e+01 Energy of MO: 574 occ -5.427707e-01 -1.476966e+01 Energy of MO: 575 occ -5.420923e-01 -1.475120e+01 Energy of MO: 576 occ -5.419291e-01 -1.474676e+01 Energy of MO: 577 occ -5.414298e-01 -1.473317e+01 Energy of MO: 578 occ -5.406538e-01 -1.471206e+01 Energy of MO: 579 occ -5.395604e-01 -1.468230e+01 Energy of MO: 580 occ -5.393924e-01 -1.467773e+01 Energy of MO: 581 occ -5.387480e-01 -1.466020e+01 Energy of MO: 582 occ -5.379351e-01 -1.463808e+01 Energy of MO: 583 occ -5.376730e-01 -1.463094e+01 Energy of MO: 584 occ -5.374564e-01 -1.462505e+01 Energy of MO: 585 occ -5.368610e-01 -1.460885e+01 Energy of MO: 586 occ -5.359077e-01 -1.458291e+01 Energy of MO: 587 occ -5.353595e-01 -1.456799e+01 Energy of MO: 588 occ -5.342448e-01 -1.453766e+01 Energy of MO: 589 occ -5.340449e-01 -1.453222e+01 Energy of MO: 590 occ -5.335703e-01 -1.451930e+01 Energy of MO: 591 occ -5.334278e-01 -1.451543e+01 Energy of MO: 592 occ -5.333429e-01 -1.451312e+01 Energy of MO: 593 occ -5.316309e-01 -1.446653e+01 Energy of MO: 594 occ -5.311175e-01 -1.445256e+01 Energy of MO: 595 occ -5.306577e-01 -1.444005e+01 Energy of MO: 596 occ -5.295502e-01 -1.440991e+01 Energy of MO: 597 occ -5.287343e-01 -1.438771e+01 Energy of MO: 598 occ -5.271743e-01 -1.434526e+01 Energy of MO: 599 occ -5.262471e-01 -1.432003e+01 Energy of MO: 600 occ -5.258919e-01 -1.431036e+01 Energy of MO: 601 occ -5.219156e-01 -1.420216e+01 Energy of MO: 602 occ -5.216339e-01 -1.419449e+01 Energy of MO: 603 occ -5.207934e-01 -1.417162e+01 Energy of MO: 604 occ -5.198108e-01 -1.414488e+01 Energy of MO: 605 occ -5.192118e-01 -1.412859e+01 Energy of MO: 606 occ -5.177211e-01 -1.408802e+01 Energy of MO: 607 occ -5.170382e-01 -1.406944e+01 Energy of MO: 608 occ -5.161371e-01 -1.404492e+01 Energy of MO: 609 occ -5.152501e-01 -1.402078e+01 Energy of MO: 610 occ -5.149237e-01 -1.401190e+01 Energy of MO: 611 occ -5.143441e-01 -1.399613e+01 Energy of MO: 612 occ -5.123365e-01 -1.394150e+01 Energy of MO: 613 occ -5.122455e-01 -1.393902e+01 Energy of MO: 614 occ -5.117549e-01 -1.392567e+01 Energy of MO: 615 occ -5.116400e-01 -1.392255e+01 Energy of MO: 616 occ -5.111469e-01 -1.390913e+01 Energy of MO: 617 occ -5.085042e-01 -1.383721e+01 Energy of MO: 618 occ -5.078101e-01 -1.381833e+01 Energy of MO: 619 occ -5.076380e-01 -1.381364e+01 Energy of MO: 620 occ -5.070856e-01 -1.379861e+01 Energy of MO: 621 occ -5.061483e-01 -1.377311e+01 Energy of MO: 622 occ -5.051722e-01 -1.374655e+01 Energy of MO: 623 occ -5.050283e-01 -1.374263e+01 Energy of MO: 624 occ -5.044535e-01 -1.372699e+01 Energy of MO: 625 occ -5.034313e-01 -1.369917e+01 Energy of MO: 626 occ -5.033655e-01 -1.369738e+01 Energy of MO: 627 occ -5.026776e-01 -1.367866e+01 Energy of MO: 628 occ -5.025820e-01 -1.367606e+01 Energy of MO: 629 occ -5.016584e-01 -1.365093e+01 Energy of MO: 630 occ -5.007499e-01 -1.362621e+01 Energy of MO: 631 occ -5.006394e-01 -1.362320e+01 Energy of MO: 632 occ -5.000959e-01 -1.360841e+01 Energy of MO: 633 occ -5.000433e-01 -1.360698e+01 Energy of MO: 634 occ -4.994957e-01 -1.359208e+01 Energy of MO: 635 occ -4.994128e-01 -1.358982e+01 Energy of MO: 636 occ -4.993064e-01 -1.358693e+01 Energy of MO: 637 occ -4.988438e-01 -1.357434e+01 Energy of MO: 638 occ -4.983341e-01 -1.356047e+01 Energy of MO: 639 occ -4.979808e-01 -1.355085e+01 Energy of MO: 640 occ -4.966469e-01 -1.351456e+01 Energy of MO: 641 occ -4.953227e-01 -1.347852e+01 Energy of MO: 642 occ -4.950523e-01 -1.347117e+01 Energy of MO: 643 occ -4.949878e-01 -1.346941e+01 Energy of MO: 644 occ -4.947927e-01 -1.346410e+01 Energy of MO: 645 occ -4.945789e-01 -1.345828e+01 Energy of MO: 646 occ -4.942198e-01 -1.344851e+01 Energy of MO: 647 occ -4.939822e-01 -1.344205e+01 Energy of MO: 648 occ -4.928191e-01 -1.341040e+01 Energy of MO: 649 occ -4.917073e-01 -1.338014e+01 Energy of MO: 650 occ -4.916167e-01 -1.337768e+01 Energy of MO: 651 occ -4.903587e-01 -1.334345e+01 Energy of MO: 652 occ -4.900141e-01 -1.333407e+01 Energy of MO: 653 occ -4.899391e-01 -1.333203e+01 Energy of MO: 654 occ -4.896413e-01 -1.332393e+01 Energy of MO: 655 occ -4.894737e-01 -1.331936e+01 Energy of MO: 656 occ -4.890201e-01 -1.330702e+01 Energy of MO: 657 occ -4.888701e-01 -1.330294e+01 Energy of MO: 658 occ -4.887850e-01 -1.330062e+01 Energy of MO: 659 occ -4.884552e-01 -1.329165e+01 Energy of MO: 660 occ -4.879532e-01 -1.327799e+01 Energy of MO: 661 occ -4.871828e-01 -1.325702e+01 Energy of MO: 662 occ -4.864631e-01 -1.323744e+01 Energy of MO: 663 occ -4.852684e-01 -1.320493e+01 Energy of MO: 664 occ -4.847493e-01 -1.319080e+01 Energy of MO: 665 occ -4.842041e-01 -1.317597e+01 Energy of MO: 666 occ -4.841746e-01 -1.317517e+01 Energy of MO: 667 occ -4.828624e-01 -1.313946e+01 Energy of MO: 668 occ -4.825013e-01 -1.312963e+01 Energy of MO: 669 occ -4.821847e-01 -1.312102e+01 Energy of MO: 670 occ -4.819045e-01 -1.311339e+01 Energy of MO: 671 occ -4.818547e-01 -1.311204e+01 Energy of MO: 672 occ -4.816732e-01 -1.310710e+01 Energy of MO: 673 occ -4.804080e-01 -1.307267e+01 Energy of MO: 674 occ -4.798652e-01 -1.305790e+01 Energy of MO: 675 occ -4.785506e-01 -1.302213e+01 Energy of MO: 676 occ -4.778736e-01 -1.300371e+01 Energy of MO: 677 occ -4.776263e-01 -1.299698e+01 Energy of MO: 678 occ -4.774574e-01 -1.299238e+01 Energy of MO: 679 occ -4.767395e-01 -1.297285e+01 Energy of MO: 680 occ -4.760884e-01 -1.295513e+01 Energy of MO: 681 occ -4.743750e-01 -1.290850e+01 Energy of MO: 682 occ -4.742943e-01 -1.290631e+01 Energy of MO: 683 occ -4.739149e-01 -1.289598e+01 Energy of MO: 684 occ -4.727856e-01 -1.286526e+01 Energy of MO: 685 occ -4.706776e-01 -1.280789e+01 Energy of MO: 686 occ -4.706031e-01 -1.280586e+01 Energy of MO: 687 occ -4.703370e-01 -1.279862e+01 Energy of MO: 688 occ -4.702295e-01 -1.279570e+01 Energy of MO: 689 occ -4.701083e-01 -1.279240e+01 Energy of MO: 690 occ -4.695230e-01 -1.277647e+01 Energy of MO: 691 occ -4.689553e-01 -1.276103e+01 Energy of MO: 692 occ -4.687955e-01 -1.275668e+01 Energy of MO: 693 occ -4.678430e-01 -1.273076e+01 Energy of MO: 694 occ -4.666955e-01 -1.269953e+01 Energy of MO: 695 occ -4.663133e-01 -1.268913e+01 Energy of MO: 696 occ -4.662552e-01 -1.268755e+01 Energy of MO: 697 occ -4.655038e-01 -1.266710e+01 Energy of MO: 698 occ -4.652954e-01 -1.266143e+01 Energy of MO: 699 occ -4.646839e-01 -1.264479e+01 Energy of MO: 700 occ -4.637359e-01 -1.261900e+01 Energy of MO: 701 occ -4.635910e-01 -1.261505e+01 Energy of MO: 702 occ -4.633362e-01 -1.260812e+01 Energy of MO: 703 occ -4.630487e-01 -1.260030e+01 Energy of MO: 704 occ -4.614700e-01 -1.255734e+01 Energy of MO: 705 occ -4.613078e-01 -1.255293e+01 Energy of MO: 706 occ -4.604437e-01 -1.252941e+01 Energy of MO: 707 occ -4.601892e-01 -1.252249e+01 Energy of MO: 708 occ -4.593094e-01 -1.249854e+01 Energy of MO: 709 occ -4.590436e-01 -1.249131e+01 Energy of MO: 710 occ -4.570513e-01 -1.243710e+01 Energy of MO: 711 occ -4.568092e-01 -1.243051e+01 Energy of MO: 712 occ -4.561758e-01 -1.241328e+01 Energy of MO: 713 occ -4.558687e-01 -1.240492e+01 Energy of MO: 714 occ -4.557444e-01 -1.240154e+01 Energy of MO: 715 occ -4.546454e-01 -1.237163e+01 Energy of MO: 716 occ -4.542668e-01 -1.236133e+01 Energy of MO: 717 occ -4.539207e-01 -1.235191e+01 Energy of MO: 718 occ -4.527358e-01 -1.231967e+01 Energy of MO: 719 occ -4.526887e-01 -1.231838e+01 Energy of MO: 720 occ -4.508803e-01 -1.226918e+01 Energy of MO: 721 occ -4.505071e-01 -1.225902e+01 Energy of MO: 722 occ -4.499719e-01 -1.224446e+01 Energy of MO: 723 occ -4.491021e-01 -1.222079e+01 Energy of MO: 724 occ -4.472055e-01 -1.216918e+01 Energy of MO: 725 occ -4.458142e-01 -1.213132e+01 Energy of MO: 726 occ -4.440653e-01 -1.208373e+01 Energy of MO: 727 occ -4.439729e-01 -1.208121e+01 Energy of MO: 728 occ -4.435108e-01 -1.206864e+01 Energy of MO: 729 occ -4.430206e-01 -1.205530e+01 Energy of MO: 730 occ -4.420070e-01 -1.202772e+01 Energy of MO: 731 occ -4.417375e-01 -1.202038e+01 Energy of MO: 732 occ -4.410571e-01 -1.200187e+01 Energy of MO: 733 occ -4.400374e-01 -1.197412e+01 Energy of MO: 734 occ -4.383583e-01 -1.192843e+01 Energy of MO: 735 occ -4.357480e-01 -1.185740e+01 Energy of MO: 736 occ -4.342545e-01 -1.181676e+01 Energy of MO: 737 occ -4.338950e-01 -1.180698e+01 Energy of MO: 738 occ -4.330459e-01 -1.178387e+01 Energy of MO: 739 occ -4.322892e-01 -1.176328e+01 Energy of MO: 740 occ -4.314846e-01 -1.174139e+01 Energy of MO: 741 occ -4.310558e-01 -1.172972e+01 Energy of MO: 742 occ -4.280448e-01 -1.164778e+01 Energy of MO: 743 occ -4.275304e-01 -1.163379e+01 Energy of MO: 744 occ -4.269514e-01 -1.161803e+01 Energy of MO: 745 occ -4.257267e-01 -1.158470e+01 Energy of MO: 746 occ -4.257011e-01 -1.158401e+01 Energy of MO: 747 occ -4.236358e-01 -1.152781e+01 Energy of MO: 748 occ -4.235309e-01 -1.152496e+01 Energy of MO: 749 occ -4.218957e-01 -1.148046e+01 Energy of MO: 750 occ -4.216983e-01 -1.147509e+01 Energy of MO: 751 occ -4.212995e-01 -1.146424e+01 Energy of MO: 752 occ -4.201787e-01 -1.143373e+01 Energy of MO: 753 occ -4.198788e-01 -1.142558e+01 Energy of MO: 754 occ -4.189541e-01 -1.140041e+01 Energy of MO: 755 occ -4.165113e-01 -1.133394e+01 Energy of MO: 756 occ -4.159609e-01 -1.131896e+01 Energy of MO: 757 occ -4.156871e-01 -1.131151e+01 Energy of MO: 758 occ -4.153431e-01 -1.130215e+01 Energy of MO: 759 occ -4.134253e-01 -1.124997e+01 Energy of MO: 760 occ -4.131063e-01 -1.124128e+01 Energy of MO: 761 occ -4.110523e-01 -1.118539e+01 Energy of MO: 762 occ -4.097855e-01 -1.115092e+01 Energy of MO: 763 occ -4.096978e-01 -1.114853e+01 Energy of MO: 764 occ -4.090688e-01 -1.113142e+01 Energy of MO: 765 occ -4.070966e-01 -1.107775e+01 Energy of MO: 766 occ -4.048355e-01 -1.101622e+01 Energy of MO: 767 occ -4.042513e-01 -1.100033e+01 Energy of MO: 768 occ -4.023159e-01 -1.094766e+01 Energy of MO: 769 occ -4.003415e-01 -1.089393e+01 Energy of MO: 770 occ -4.001243e-01 -1.088802e+01 Energy of MO: 771 occ -3.990014e-01 -1.085747e+01 Energy of MO: 772 occ -3.978222e-01 -1.082538e+01 Energy of MO: 773 occ -3.958853e-01 -1.077267e+01 Energy of MO: 774 occ -3.958411e-01 -1.077147e+01 Energy of MO: 775 occ -3.955603e-01 -1.076383e+01 Energy of MO: 776 occ -3.941071e-01 -1.072429e+01 Energy of MO: 777 occ -3.932290e-01 -1.070039e+01 Energy of MO: 778 occ -3.899576e-01 -1.061137e+01 Energy of MO: 779 occ -3.887003e-01 -1.057716e+01 Energy of MO: 780 occ -3.876674e-01 -1.054905e+01 Energy of MO: 781 occ -3.870496e-01 -1.053224e+01 Energy of MO: 782 occ -3.848466e-01 -1.047229e+01 Energy of MO: 783 occ -3.846404e-01 -1.046668e+01 Energy of MO: 784 occ -3.841745e-01 -1.045400e+01 Energy of MO: 785 occ -3.830156e-01 -1.042247e+01 Energy of MO: 786 occ -3.817616e-01 -1.038835e+01 Energy of MO: 787 occ -3.807832e-01 -1.036172e+01 Energy of MO: 788 occ -3.779352e-01 -1.028422e+01 Energy of MO: 789 occ -3.774623e-01 -1.027135e+01 Energy of MO: 790 occ -3.766798e-01 -1.025006e+01 Energy of MO: 791 occ -3.754944e-01 -1.021780e+01 Energy of MO: 792 occ -3.749068e-01 -1.020181e+01 Energy of MO: 793 occ -3.748252e-01 -1.019959e+01 Energy of MO: 794 occ -3.744056e-01 -1.018818e+01 Energy of MO: 795 occ -3.734837e-01 -1.016309e+01 Energy of MO: 796 occ -3.719447e-01 -1.012121e+01 Energy of MO: 797 occ -3.713038e-01 -1.010377e+01 Energy of MO: 798 occ -3.712178e-01 -1.010143e+01 Energy of MO: 799 occ -3.679158e-01 -1.001158e+01 Energy of MO: 800 occ -3.676593e-01 -1.000460e+01 Energy of MO: 801 occ -3.672550e-01 -9.993598e+00 Energy of MO: 802 occ -3.669017e-01 -9.983984e+00 Energy of MO: 803 occ -3.666149e-01 -9.976178e+00 Energy of MO: 804 occ -3.662067e-01 -9.965072e+00 Energy of MO: 805 occ -3.629597e-01 -9.876714e+00 Energy of MO: 806 occ -3.628490e-01 -9.873703e+00 Energy of MO: 807 occ -3.610787e-01 -9.825530e+00 Energy of MO: 808 occ -3.606987e-01 -9.815190e+00 Energy of MO: 809 occ -3.590555e-01 -9.770476e+00 Energy of MO: 810 occ -3.587777e-01 -9.762917e+00 Energy of MO: 811 occ -3.578662e-01 -9.738114e+00 Energy of MO: 812 occ -3.575759e-01 -9.730214e+00 Energy of MO: 813 occ -3.547476e-01 -9.653251e+00 Energy of MO: 814 occ -3.534931e-01 -9.619112e+00 Energy of MO: 815 occ -3.524873e-01 -9.591746e+00 Energy of MO: 816 occ -3.520634e-01 -9.580210e+00 Energy of MO: 817 occ -3.517055e-01 -9.570471e+00 Energy of MO: 818 occ -3.512350e-01 -9.557667e+00 Energy of MO: 819 occ -3.507176e-01 -9.543589e+00 Energy of MO: 820 occ -3.503644e-01 -9.533976e+00 Energy of MO: 821 occ -3.498876e-01 -9.521003e+00 Energy of MO: 822 occ -3.490801e-01 -9.499028e+00 Energy of MO: 823 occ -3.490075e-01 -9.497054e+00 Energy of MO: 824 occ -3.484004e-01 -9.480534e+00 Energy of MO: 825 occ -3.483446e-01 -9.479015e+00 Energy of MO: 826 occ -3.475408e-01 -9.457143e+00 Energy of MO: 827 occ -3.471159e-01 -9.445581e+00 Energy of MO: 828 occ -3.460925e-01 -9.417733e+00 Energy of MO: 829 occ -3.459036e-01 -9.412592e+00 Energy of MO: 830 occ -3.456571e-01 -9.405884e+00 Energy of MO: 831 occ -3.438729e-01 -9.357333e+00 Energy of MO: 832 occ -3.438295e-01 -9.356151e+00 Energy of MO: 833 occ -3.432694e-01 -9.340912e+00 Energy of MO: 834 occ -3.414541e-01 -9.291512e+00 Energy of MO: 835 occ -3.406461e-01 -9.269527e+00 Energy of MO: 836 occ -3.386258e-01 -9.214551e+00 Energy of MO: 837 occ -3.383300e-01 -9.206501e+00 Energy of MO: 838 occ -3.340937e-01 -9.091225e+00 Energy of MO: 839 occ -3.338595e-01 -9.084853e+00 Energy of MO: 840 occ -3.333432e-01 -9.070803e+00 Energy of MO: 841 occ -3.317131e-01 -9.026446e+00 Energy of MO: 842 occ -3.308897e-01 -9.004038e+00 Energy of MO: 843 occ -3.304651e-01 -8.992484e+00 Energy of MO: 844 occ -3.283725e-01 -8.935543e+00 Energy of MO: 845 occ -3.196095e-01 -8.697086e+00 Energy of MO: 846 occ -3.191866e-01 -8.685579e+00 Energy of MO: 847 occ -3.169048e-01 -8.623488e+00 Energy of MO: 848 occ -3.124597e-01 -8.502529e+00 Energy of MO: 849 occ -3.104178e-01 -8.446967e+00 Energy of MO: 850 occ -3.065570e-01 -8.341908e+00 Energy of MO: 851 occ -3.056585e-01 -8.317458e+00 Energy of MO: 852 occ -3.050469e-01 -8.300814e+00 Energy of MO: 853 occ -2.979320e-01 -8.107207e+00 Energy of MO: 854 occ -2.951781e-01 -8.032269e+00 Energy of MO: 855 occ -2.945696e-01 -8.015712e+00 Energy of MO: 856 occ -2.922147e-01 -7.951631e+00 Energy of MO: 857 occ -2.900556e-01 -7.892877e+00 Energy of MO: 858 occ -2.841057e-01 -7.730973e+00 Energy of MO: 859 occ -2.835141e-01 -7.714872e+00 Energy of MO: 860 occ -2.750892e-01 -7.485618e+00 Energy of MO: 861 occ -2.737282e-01 -7.448584e+00 Energy of MO: 862 occ -2.612864e-01 -7.110023e+00 Energy of MO: 863 occ -2.610114e-01 -7.102539e+00 Energy of MO: 864 unocc -1.259465e-01 -3.427205e+00 Energy of MO: 865 unocc -1.258910e-01 -3.425695e+00 Energy of MO: 866 unocc -1.111114e-01 -3.023520e+00 Energy of MO: 867 unocc -1.105705e-01 -3.008801e+00 Energy of MO: 868 unocc -1.051016e-01 -2.859984e+00 Energy of MO: 869 unocc -1.049100e-01 -2.854769e+00 Energy of MO: 870 unocc -9.553335e-02 -2.599615e+00 Energy of MO: 871 unocc -9.414774e-02 -2.561911e+00 Energy of MO: 872 unocc -9.270719e-02 -2.522711e+00 Energy of MO: 873 unocc -9.255857e-02 -2.518667e+00 Energy of MO: 874 unocc -7.991826e-02 -2.174704e+00 Energy of MO: 875 unocc -7.927359e-02 -2.157161e+00 Energy of MO: 876 unocc -7.873095e-02 -2.142395e+00 Energy of MO: 877 unocc -7.707817e-02 -2.097420e+00 Energy of MO: 878 unocc -6.684766e-02 -1.819032e+00 Energy of MO: 879 unocc -6.653439e-02 -1.810507e+00 Energy of MO: 880 unocc -6.312725e-02 -1.717794e+00 Energy of MO: 881 unocc -6.288925e-02 -1.711317e+00 Energy of MO: 882 unocc -6.272435e-02 -1.706830e+00 Energy of MO: 883 unocc -6.259361e-02 -1.703272e+00 Energy of MO: 884 unocc -5.995143e-02 -1.631375e+00 Energy of MO: 885 unocc -5.644444e-02 -1.535944e+00 Energy of MO: 886 unocc -5.634667e-02 -1.533283e+00 Energy of MO: 887 unocc -5.541767e-02 -1.508004e+00 Energy of MO: 888 unocc -5.532874e-02 -1.505584e+00 Energy of MO: 889 unocc -5.513842e-02 -1.500405e+00 Energy of MO: 890 unocc -4.961145e-02 -1.350007e+00 Energy of MO: 891 unocc -4.933578e-02 -1.342506e+00 Energy of MO: 892 unocc -4.819671e-02 -1.311510e+00 Energy of MO: 893 unocc -4.808810e-02 -1.308554e+00 Energy of MO: 894 unocc -4.725720e-02 -1.285944e+00 Energy of MO: 895 unocc -4.609261e-02 -1.254254e+00 Energy of MO: 896 unocc -4.549058e-02 -1.237872e+00 Energy of MO: 897 unocc -4.542988e-02 -1.236220e+00 Energy of MO: 898 unocc -4.480561e-02 -1.219233e+00 Energy of MO: 899 unocc -4.445507e-02 -1.209694e+00 Energy of MO: 900 unocc -4.259630e-02 -1.159113e+00 Energy of MO: 901 unocc -3.855782e-02 -1.049220e+00 Energy of MO: 902 unocc -3.849550e-02 -1.047524e+00 Energy of MO: 903 unocc -3.824320e-02 -1.040659e+00 Energy of MO: 904 unocc -3.805110e-02 -1.035432e+00 Energy of MO: 905 unocc -3.774039e-02 -1.026976e+00 Energy of MO: 906 unocc -3.768035e-02 -1.025343e+00 Energy of MO: 907 unocc -3.760064e-02 -1.023174e+00 Energy of MO: 908 unocc -3.755697e-02 -1.021985e+00 Energy of MO: 909 unocc -3.446850e-02 -9.379432e-01 Energy of MO: 910 unocc -3.347620e-02 -9.109411e-01 Energy of MO: 911 unocc -3.270780e-02 -8.900316e-01 Energy of MO: 912 unocc -3.260638e-02 -8.872719e-01 Energy of MO: 913 unocc -3.240376e-02 -8.817583e-01 Energy of MO: 914 unocc -3.224239e-02 -8.773672e-01 Energy of MO: 915 unocc -3.188972e-02 -8.677704e-01 Energy of MO: 916 unocc -2.988736e-02 -8.132828e-01 Energy of MO: 917 unocc -2.953544e-02 -8.037066e-01 Energy of MO: 918 unocc -2.920811e-02 -7.947995e-01 Energy of MO: 919 unocc -2.842661e-02 -7.735337e-01 Energy of MO: 920 unocc -2.831257e-02 -7.704305e-01 Energy of MO: 921 unocc -2.803098e-02 -7.627679e-01 Energy of MO: 922 unocc -2.724677e-02 -7.414282e-01 Energy of MO: 923 unocc -2.686775e-02 -7.311146e-01 Energy of MO: 924 unocc -2.654745e-02 -7.223987e-01 Energy of MO: 925 unocc -2.643745e-02 -7.194053e-01 Energy of MO: 926 unocc -2.591539e-02 -7.051992e-01 Energy of MO: 927 unocc -2.545344e-02 -6.926289e-01 Energy of MO: 928 unocc -2.389755e-02 -6.502907e-01 Energy of MO: 929 unocc -2.354738e-02 -6.407619e-01 Energy of MO: 930 unocc -2.141683e-02 -5.827864e-01 Energy of MO: 931 unocc -2.120097e-02 -5.769125e-01 Energy of MO: 932 unocc -1.879373e-02 -5.114075e-01 Energy of MO: 933 unocc -1.865732e-02 -5.076957e-01 Energy of MO: 934 unocc -1.792219e-02 -4.876916e-01 Energy of MO: 935 unocc -1.752315e-02 -4.768329e-01 Energy of MO: 936 unocc -1.590702e-02 -4.328555e-01 Energy of MO: 937 unocc -1.470380e-02 -4.001140e-01 Energy of MO: 938 unocc -1.445987e-02 -3.934763e-01 Energy of MO: 939 unocc -1.276350e-02 -3.473153e-01 Energy of MO: 940 unocc -1.254909e-02 -3.414807e-01 Energy of MO: 941 unocc -1.209231e-02 -3.290510e-01 Energy of MO: 942 unocc -1.186531e-02 -3.228741e-01 Energy of MO: 943 unocc -1.148288e-02 -3.124675e-01 Energy of MO: 944 unocc -9.774046e-03 -2.659675e-01 Energy of MO: 945 unocc -9.324779e-03 -2.537422e-01 Energy of MO: 946 unocc -9.137013e-03 -2.486328e-01 Energy of MO: 947 unocc -7.441085e-03 -2.024838e-01 Energy of MO: 948 unocc -6.890266e-03 -1.874952e-01 Energy of MO: 949 unocc -6.400968e-03 -1.741806e-01 Energy of MO: 950 unocc -4.653006e-03 -1.266158e-01 Energy of MO: 951 unocc -4.594151e-03 -1.250142e-01 Energy of MO: 952 unocc -4.532738e-03 -1.233431e-01 Energy of MO: 953 unocc -1.983727e-03 -5.398039e-02 Energy of MO: 954 unocc -1.183391e-03 -3.220196e-02 Energy of MO: 955 unocc -2.514493e-04 -6.842338e-03 Energy of MO: 956 unocc -5.049374e-05 -1.374016e-03 Energy of MO: 957 unocc 7.098324e-04 1.931568e-02 Energy of MO: 958 unocc 1.067441e-03 2.904678e-02 Energy of MO: 959 unocc 1.327340e-03 3.611905e-02 Energy of MO: 960 unocc 2.076481e-03 5.650438e-02 Energy of MO: 961 unocc 2.221638e-03 6.045433e-02 Energy of MO: 962 unocc 3.714719e-03 1.010835e-01 Energy of MO: 963 unocc 3.926429e-03 1.068444e-01 Energy of MO: 964 unocc 4.743997e-03 1.290917e-01 Energy of MO: 965 unocc 5.377268e-03 1.463241e-01 Energy of MO: 966 unocc 6.756660e-03 1.838595e-01 Energy of MO: 967 unocc 7.006134e-03 1.906481e-01 Energy of MO: 968 unocc 7.755162e-03 2.110304e-01 Energy of MO: 969 unocc 8.159567e-03 2.220349e-01 Energy of MO: 970 unocc 8.212333e-03 2.234708e-01 Energy of MO: 971 unocc 9.084010e-03 2.471905e-01 Energy of MO: 972 unocc 9.364396e-03 2.548202e-01 Energy of MO: 973 unocc 1.056925e-02 2.876062e-01 Energy of MO: 974 unocc 1.088815e-02 2.962839e-01 Energy of MO: 975 unocc 1.210336e-02 3.293519e-01 Energy of MO: 976 unocc 1.293792e-02 3.520617e-01 Energy of MO: 977 unocc 1.328054e-02 3.613847e-01 Energy of MO: 978 unocc 1.367596e-02 3.721448e-01 Energy of MO: 979 unocc 1.407665e-02 3.830481e-01 Energy of MO: 980 unocc 1.420800e-02 3.866223e-01 Energy of MO: 981 unocc 1.513335e-02 4.118027e-01 Energy of MO: 982 unocc 1.668369e-02 4.539898e-01 Energy of MO: 983 unocc 1.689926e-02 4.598559e-01 Energy of MO: 984 unocc 1.719244e-02 4.678340e-01 Energy of MO: 985 unocc 1.847039e-02 5.026089e-01 Energy of MO: 986 unocc 1.921842e-02 5.229641e-01 Energy of MO: 987 unocc 1.945932e-02 5.295193e-01 Energy of MO: 988 unocc 2.030004e-02 5.523967e-01 Energy of MO: 989 unocc 2.239435e-02 6.093862e-01 Energy of MO: 990 unocc 2.247032e-02 6.114534e-01 Energy of MO: 991 unocc 2.253956e-02 6.133375e-01 Energy of MO: 992 unocc 2.293438e-02 6.240813e-01 Energy of MO: 993 unocc 2.326030e-02 6.329500e-01 Energy of MO: 994 unocc 2.343909e-02 6.378152e-01 Energy of MO: 995 unocc 2.361841e-02 6.426949e-01 Energy of MO: 996 unocc 2.363650e-02 6.431871e-01 Energy of MO: 997 unocc 2.442171e-02 6.645539e-01 Energy of MO: 998 unocc 2.454424e-02 6.678881e-01 Energy of MO: 999 unocc 2.552867e-02 6.946761e-01 Energy of MO: 1000 unocc 2.576061e-02 7.009875e-01 Energy of MO: 1001 unocc 2.652513e-02 7.217912e-01 Energy of MO: 1002 unocc 2.678294e-02 7.288067e-01 Energy of MO: 1003 unocc 2.797545e-02 7.612567e-01 Energy of MO: 1004 unocc 2.809603e-02 7.645379e-01 Energy of MO: 1005 unocc 2.835800e-02 7.716667e-01 Energy of MO: 1006 unocc 3.040747e-02 8.274359e-01 Energy of MO: 1007 unocc 3.127752e-02 8.511116e-01 Energy of MO: 1008 unocc 3.163844e-02 8.609325e-01 Energy of MO: 1009 unocc 3.180469e-02 8.654567e-01 Energy of MO: 1010 unocc 3.208077e-02 8.729691e-01 Energy of MO: 1011 unocc 3.422472e-02 9.313094e-01 Energy of MO: 1012 unocc 3.469723e-02 9.441674e-01 Energy of MO: 1013 unocc 3.649066e-02 9.929693e-01 Energy of MO: 1014 unocc 3.809867e-02 1.036726e+00 Energy of MO: 1015 unocc 3.854495e-02 1.048870e+00 Energy of MO: 1016 unocc 3.898870e-02 1.060945e+00 Energy of MO: 1017 unocc 3.938881e-02 1.071833e+00 Energy of MO: 1018 unocc 3.994064e-02 1.086849e+00 Energy of MO: 1019 unocc 4.177127e-02 1.136663e+00 Energy of MO: 1020 unocc 4.224549e-02 1.149567e+00 Energy of MO: 1021 unocc 4.380795e-02 1.192084e+00 Energy of MO: 1022 unocc 4.480015e-02 1.219084e+00 Energy of MO: 1023 unocc 4.485518e-02 1.220581e+00 Energy of MO: 1024 unocc 4.500785e-02 1.224736e+00 Energy of MO: 1025 unocc 4.558052e-02 1.240319e+00 Energy of MO: 1026 unocc 4.611713e-02 1.254921e+00 Energy of MO: 1027 unocc 4.781992e-02 1.301257e+00 Energy of MO: 1028 unocc 4.803940e-02 1.307229e+00 Energy of MO: 1029 unocc 4.890414e-02 1.330760e+00 Energy of MO: 1030 unocc 4.945449e-02 1.345736e+00 Energy of MO: 1031 unocc 5.007721e-02 1.362681e+00 Energy of MO: 1032 unocc 5.039339e-02 1.371285e+00 Energy of MO: 1033 unocc 5.054779e-02 1.375486e+00 Energy of MO: 1034 unocc 5.087985e-02 1.384522e+00 Energy of MO: 1035 unocc 5.207840e-02 1.417137e+00 Energy of MO: 1036 unocc 5.280929e-02 1.437025e+00 Energy of MO: 1037 unocc 5.294844e-02 1.440812e+00 Energy of MO: 1038 unocc 5.325261e-02 1.449089e+00 Energy of MO: 1039 unocc 5.355993e-02 1.457451e+00 Energy of MO: 1040 unocc 5.394008e-02 1.467796e+00 Energy of MO: 1041 unocc 5.412465e-02 1.472818e+00 Energy of MO: 1042 unocc 5.432828e-02 1.478360e+00 Energy of MO: 1043 unocc 5.440360e-02 1.480409e+00 Energy of MO: 1044 unocc 5.469569e-02 1.488357e+00 Energy of MO: 1045 unocc 5.496318e-02 1.495636e+00 Energy of MO: 1046 unocc 5.512039e-02 1.499914e+00 Energy of MO: 1047 unocc 5.526205e-02 1.503769e+00 Energy of MO: 1048 unocc 5.559180e-02 1.512742e+00 Energy of MO: 1049 unocc 5.590645e-02 1.521304e+00 Energy of MO: 1050 unocc 5.596816e-02 1.522983e+00 Energy of MO: 1051 unocc 5.691969e-02 1.548876e+00 Energy of MO: 1052 unocc 5.699019e-02 1.550794e+00 Energy of MO: 1053 unocc 5.702067e-02 1.551624e+00 Energy of MO: 1054 unocc 5.728182e-02 1.558730e+00 Energy of MO: 1055 unocc 5.756408e-02 1.566411e+00 Energy of MO: 1056 unocc 5.769289e-02 1.569916e+00 Energy of MO: 1057 unocc 5.840082e-02 1.589180e+00 Energy of MO: 1058 unocc 5.856900e-02 1.593756e+00 Energy of MO: 1059 unocc 5.884782e-02 1.601343e+00 Energy of MO: 1060 unocc 5.901577e-02 1.605914e+00 Energy of MO: 1061 unocc 5.964339e-02 1.622992e+00 Energy of MO: 1062 unocc 6.007705e-02 1.634793e+00 Energy of MO: 1063 unocc 6.038150e-02 1.643078e+00 Energy of MO: 1064 unocc 6.053560e-02 1.647271e+00 Energy of MO: 1065 unocc 6.057178e-02 1.648255e+00 Energy of MO: 1066 unocc 6.091541e-02 1.657606e+00 Energy of MO: 1067 unocc 6.126570e-02 1.667138e+00 Energy of MO: 1068 unocc 6.133082e-02 1.668910e+00 Energy of MO: 1069 unocc 6.288106e-02 1.711095e+00 Energy of MO: 1070 unocc 6.297521e-02 1.713656e+00 Energy of MO: 1071 unocc 6.323602e-02 1.720753e+00 Energy of MO: 1072 unocc 6.344047e-02 1.726317e+00 Energy of MO: 1073 unocc 6.443639e-02 1.753418e+00 Energy of MO: 1074 unocc 6.481196e-02 1.763637e+00 Energy of MO: 1075 unocc 6.583542e-02 1.791487e+00 Energy of MO: 1076 unocc 6.668268e-02 1.814543e+00 Energy of MO: 1077 unocc 6.697772e-02 1.822571e+00 Energy of MO: 1078 unocc 6.778510e-02 1.844541e+00 Energy of MO: 1079 unocc 6.893193e-02 1.875748e+00 Energy of MO: 1080 unocc 6.904524e-02 1.878832e+00 Energy of MO: 1081 unocc 6.922528e-02 1.883731e+00 Energy of MO: 1082 unocc 6.951051e-02 1.891492e+00 Energy of MO: 1083 unocc 7.090006e-02 1.929304e+00 Energy of MO: 1084 unocc 7.092581e-02 1.930005e+00 Energy of MO: 1085 unocc 7.156442e-02 1.947383e+00 Energy of MO: 1086 unocc 7.159012e-02 1.948082e+00 Energy of MO: 1087 unocc 7.289055e-02 1.983469e+00 Energy of MO: 1088 unocc 7.315676e-02 1.990713e+00 Energy of MO: 1089 unocc 7.378497e-02 2.007807e+00 Energy of MO: 1090 unocc 7.382449e-02 2.008883e+00 Energy of MO: 1091 unocc 7.446033e-02 2.026185e+00 Energy of MO: 1092 unocc 7.446851e-02 2.026407e+00 Energy of MO: 1093 unocc 7.586068e-02 2.064291e+00 Energy of MO: 1094 unocc 7.608309e-02 2.070343e+00 Energy of MO: 1095 unocc 7.653213e-02 2.082562e+00 Energy of MO: 1096 unocc 7.666672e-02 2.086224e+00 Energy of MO: 1097 unocc 7.694056e-02 2.093676e+00 Energy of MO: 1098 unocc 7.700063e-02 2.095311e+00 Energy of MO: 1099 unocc 7.742526e-02 2.106865e+00 Energy of MO: 1100 unocc 7.886196e-02 2.145960e+00 Energy of MO: 1101 unocc 7.948816e-02 2.163000e+00 Energy of MO: 1102 unocc 7.971544e-02 2.169185e+00 Energy of MO: 1103 unocc 7.981039e-02 2.171769e+00 Energy of MO: 1104 unocc 7.987255e-02 2.173460e+00 Energy of MO: 1105 unocc 8.003560e-02 2.177897e+00 Energy of MO: 1106 unocc 8.008372e-02 2.179206e+00 Energy of MO: 1107 unocc 8.014365e-02 2.180837e+00 Energy of MO: 1108 unocc 8.040272e-02 2.187887e+00 Energy of MO: 1109 unocc 8.062826e-02 2.194024e+00 Energy of MO: 1110 unocc 8.096074e-02 2.203072e+00 Energy of MO: 1111 unocc 8.102216e-02 2.204743e+00 Energy of MO: 1112 unocc 8.143457e-02 2.215965e+00 Energy of MO: 1113 unocc 8.175109e-02 2.224578e+00 Energy of MO: 1114 unocc 8.232285e-02 2.240137e+00 Energy of MO: 1115 unocc 8.264285e-02 2.248844e+00 Energy of MO: 1116 unocc 8.267210e-02 2.249640e+00 Energy of MO: 1117 unocc 8.274344e-02 2.251582e+00 Energy of MO: 1118 unocc 8.280019e-02 2.253126e+00 Energy of MO: 1119 unocc 8.307125e-02 2.260502e+00 Energy of MO: 1120 unocc 8.322739e-02 2.264751e+00 Energy of MO: 1121 unocc 8.342904e-02 2.270238e+00 Energy of MO: 1122 unocc 8.358896e-02 2.274590e+00 Energy of MO: 1123 unocc 8.385233e-02 2.281756e+00 Energy of MO: 1124 unocc 8.398098e-02 2.285257e+00 Energy of MO: 1125 unocc 8.409010e-02 2.288226e+00 Energy of MO: 1126 unocc 8.428658e-02 2.293573e+00 Energy of MO: 1127 unocc 8.434319e-02 2.295113e+00 Energy of MO: 1128 unocc 8.443005e-02 2.297477e+00 Energy of MO: 1129 unocc 8.443786e-02 2.297689e+00 Energy of MO: 1130 unocc 8.467608e-02 2.304172e+00 Energy of MO: 1131 unocc 8.472498e-02 2.305502e+00 Energy of MO: 1132 unocc 8.487075e-02 2.309469e+00 Energy of MO: 1133 unocc 8.502011e-02 2.313533e+00 Energy of MO: 1134 unocc 8.615836e-02 2.344507e+00 Energy of MO: 1135 unocc 8.635713e-02 2.349916e+00 Energy of MO: 1136 unocc 8.637270e-02 2.350340e+00 Energy of MO: 1137 unocc 8.663260e-02 2.357412e+00 Energy of MO: 1138 unocc 8.667951e-02 2.358688e+00 Energy of MO: 1139 unocc 8.676363e-02 2.360977e+00 Energy of MO: 1140 unocc 8.683783e-02 2.362996e+00 Energy of MO: 1141 unocc 8.702927e-02 2.368206e+00 Energy of MO: 1142 unocc 8.712290e-02 2.370754e+00 Energy of MO: 1143 unocc 8.796652e-02 2.393710e+00 Energy of MO: 1144 unocc 8.806829e-02 2.396479e+00 Energy of MO: 1145 unocc 8.815075e-02 2.398723e+00 Energy of MO: 1146 unocc 8.842739e-02 2.406251e+00 Energy of MO: 1147 unocc 8.846803e-02 2.407357e+00 Energy of MO: 1148 unocc 8.857926e-02 2.410384e+00 Energy of MO: 1149 unocc 8.859841e-02 2.410905e+00 Energy of MO: 1150 unocc 8.884522e-02 2.417621e+00 Energy of MO: 1151 unocc 8.889158e-02 2.418882e+00 Energy of MO: 1152 unocc 8.894476e-02 2.420329e+00 Energy of MO: 1153 unocc 8.898182e-02 2.421338e+00 Energy of MO: 1154 unocc 8.906372e-02 2.423566e+00 Energy of MO: 1155 unocc 8.907104e-02 2.423766e+00 Energy of MO: 1156 unocc 8.907731e-02 2.423936e+00 Energy of MO: 1157 unocc 8.911573e-02 2.424982e+00 Energy of MO: 1158 unocc 8.923476e-02 2.428221e+00 Energy of MO: 1159 unocc 8.954698e-02 2.436717e+00 Energy of MO: 1160 unocc 8.969874e-02 2.440847e+00 Energy of MO: 1161 unocc 8.988397e-02 2.445887e+00 Energy of MO: 1162 unocc 8.996282e-02 2.448032e+00 Energy of MO: 1163 unocc 9.002540e-02 2.449735e+00 Energy of MO: 1164 unocc 9.027149e-02 2.456432e+00 Energy of MO: 1165 unocc 9.036578e-02 2.458998e+00 Energy of MO: 1166 unocc 9.058150e-02 2.464868e+00 Energy of MO: 1167 unocc 9.064771e-02 2.466669e+00 Energy of MO: 1168 unocc 9.081469e-02 2.471213e+00 Energy of MO: 1169 unocc 9.081695e-02 2.471275e+00 Energy of MO: 1170 unocc 9.099254e-02 2.476053e+00 Energy of MO: 1171 unocc 9.109852e-02 2.478937e+00 Energy of MO: 1172 unocc 9.121423e-02 2.482086e+00 Energy of MO: 1173 unocc 9.141999e-02 2.487684e+00 Energy of MO: 1174 unocc 9.153047e-02 2.490691e+00 Energy of MO: 1175 unocc 9.156175e-02 2.491542e+00 Energy of MO: 1176 unocc 9.173696e-02 2.496310e+00 Energy of MO: 1177 unocc 9.196466e-02 2.502506e+00 Energy of MO: 1178 unocc 9.199720e-02 2.503391e+00 Energy of MO: 1179 unocc 9.202399e-02 2.504120e+00 Energy of MO: 1180 unocc 9.224874e-02 2.510236e+00 Energy of MO: 1181 unocc 9.254948e-02 2.518420e+00 Energy of MO: 1182 unocc 9.266723e-02 2.521624e+00 Energy of MO: 1183 unocc 9.278981e-02 2.524959e+00 Energy of MO: 1184 unocc 9.287250e-02 2.527210e+00 Energy of MO: 1185 unocc 9.289218e-02 2.527745e+00 Energy of MO: 1186 unocc 9.294790e-02 2.529261e+00 Energy of MO: 1187 unocc 9.317676e-02 2.535489e+00 Energy of MO: 1188 unocc 9.319892e-02 2.536092e+00 Energy of MO: 1189 unocc 9.345258e-02 2.542994e+00 Energy of MO: 1190 unocc 9.354247e-02 2.545440e+00 Energy of MO: 1191 unocc 9.383363e-02 2.553363e+00 Energy of MO: 1192 unocc 9.415091e-02 2.561997e+00 Energy of MO: 1193 unocc 9.427260e-02 2.565309e+00 Energy of MO: 1194 unocc 9.429704e-02 2.565974e+00 Energy of MO: 1195 unocc 9.433122e-02 2.566904e+00 Energy of MO: 1196 unocc 9.458804e-02 2.573892e+00 Energy of MO: 1197 unocc 9.487050e-02 2.581578e+00 Energy of MO: 1198 unocc 9.510736e-02 2.588024e+00 Energy of MO: 1199 unocc 9.534890e-02 2.594596e+00 Energy of MO: 1200 unocc 9.538717e-02 2.595638e+00 Energy of MO: 1201 unocc 9.561224e-02 2.601762e+00 Energy of MO: 1202 unocc 9.602556e-02 2.613010e+00 Energy of MO: 1203 unocc 9.625758e-02 2.619323e+00 Energy of MO: 1204 unocc 9.630458e-02 2.620602e+00 Energy of MO: 1205 unocc 9.648849e-02 2.625606e+00 Energy of MO: 1206 unocc 9.657453e-02 2.627948e+00 Energy of MO: 1207 unocc 9.666041e-02 2.630285e+00 Energy of MO: 1208 unocc 9.695198e-02 2.638219e+00 Energy of MO: 1209 unocc 9.702203e-02 2.640125e+00 Energy of MO: 1210 unocc 9.726973e-02 2.646865e+00 Energy of MO: 1211 unocc 9.736662e-02 2.649502e+00 Energy of MO: 1212 unocc 9.757451e-02 2.655159e+00 Energy of MO: 1213 unocc 9.778736e-02 2.660951e+00 Energy of MO: 1214 unocc 9.787461e-02 2.663325e+00 Energy of MO: 1215 unocc 9.828867e-02 2.674592e+00 Energy of MO: 1216 unocc 9.852304e-02 2.680970e+00 Energy of MO: 1217 unocc 9.858237e-02 2.682584e+00 Energy of MO: 1218 unocc 9.867976e-02 2.685235e+00 Energy of MO: 1219 unocc 9.871930e-02 2.686310e+00 Energy of MO: 1220 unocc 9.907281e-02 2.695930e+00 Energy of MO: 1221 unocc 9.943865e-02 2.705885e+00 Energy of MO: 1222 unocc 9.978341e-02 2.715266e+00 Energy of MO: 1223 unocc 9.981307e-02 2.716074e+00 Energy of MO: 1224 unocc 1.000164e-01 2.721608e+00 Energy of MO: 1225 unocc 1.001551e-01 2.725381e+00 Energy of MO: 1226 unocc 1.002184e-01 2.727103e+00 Energy of MO: 1227 unocc 1.005257e-01 2.735467e+00 Energy of MO: 1228 unocc 1.007505e-01 2.741583e+00 Energy of MO: 1229 unocc 1.007908e-01 2.742680e+00 Energy of MO: 1230 unocc 1.008477e-01 2.744228e+00 Energy of MO: 1231 unocc 1.008942e-01 2.745492e+00 Energy of MO: 1232 unocc 1.011043e-01 2.751211e+00 Energy of MO: 1233 unocc 1.013733e-01 2.758531e+00 Energy of MO: 1234 unocc 1.014367e-01 2.760256e+00 Energy of MO: 1235 unocc 1.015317e-01 2.762840e+00 Energy of MO: 1236 unocc 1.017833e-01 2.769687e+00 Energy of MO: 1237 unocc 1.019106e-01 2.773151e+00 Energy of MO: 1238 unocc 1.020012e-01 2.775616e+00 Energy of MO: 1239 unocc 1.020426e-01 2.776743e+00 Energy of MO: 1240 unocc 1.021400e-01 2.779392e+00 Energy of MO: 1241 unocc 1.022176e-01 2.781503e+00 Energy of MO: 1242 unocc 1.025119e-01 2.789513e+00 Energy of MO: 1243 unocc 1.026343e-01 2.792845e+00 Energy of MO: 1244 unocc 1.026834e-01 2.794179e+00 Energy of MO: 1245 unocc 1.029089e-01 2.800316e+00 Energy of MO: 1246 unocc 1.030944e-01 2.805365e+00 Energy of MO: 1247 unocc 1.031226e-01 2.806132e+00 Energy of MO: 1248 unocc 1.037386e-01 2.822893e+00 Energy of MO: 1249 unocc 1.046720e-01 2.848292e+00 Energy of MO: 1250 unocc 1.047165e-01 2.849504e+00 Energy of MO: 1251 unocc 1.050020e-01 2.857272e+00 Energy of MO: 1252 unocc 1.054238e-01 2.868752e+00 Energy of MO: 1253 unocc 1.054529e-01 2.869542e+00 Energy of MO: 1254 unocc 1.056813e-01 2.875758e+00 Energy of MO: 1255 unocc 1.057327e-01 2.877157e+00 Energy of MO: 1256 unocc 1.062008e-01 2.889894e+00 Energy of MO: 1257 unocc 1.065562e-01 2.899566e+00 Energy of MO: 1258 unocc 1.067967e-01 2.906109e+00 Energy of MO: 1259 unocc 1.072588e-01 2.918685e+00 Energy of MO: 1260 unocc 1.072639e-01 2.918824e+00 Energy of MO: 1261 unocc 1.074822e-01 2.924763e+00 Energy of MO: 1262 unocc 1.077988e-01 2.933377e+00 Energy of MO: 1263 unocc 1.078406e-01 2.934514e+00 Energy of MO: 1264 unocc 1.086361e-01 2.956163e+00 Energy of MO: 1265 unocc 1.087545e-01 2.959383e+00 Energy of MO: 1266 unocc 1.096703e-01 2.984305e+00 Energy of MO: 1267 unocc 1.097189e-01 2.985628e+00 Energy of MO: 1268 unocc 1.102710e-01 3.000651e+00 Energy of MO: 1269 unocc 1.103193e-01 3.001964e+00 Energy of MO: 1270 unocc 1.109852e-01 3.020084e+00 Energy of MO: 1271 unocc 1.114581e-01 3.032955e+00 Energy of MO: 1272 unocc 1.121696e-01 3.052313e+00 Energy of MO: 1273 unocc 1.123289e-01 3.056650e+00 Energy of MO: 1274 unocc 1.125994e-01 3.064011e+00 Energy of MO: 1275 unocc 1.130835e-01 3.077182e+00 Energy of MO: 1276 unocc 1.131569e-01 3.079180e+00 Energy of MO: 1277 unocc 1.138049e-01 3.096815e+00 Energy of MO: 1278 unocc 1.139542e-01 3.100877e+00 Energy of MO: 1279 unocc 1.140071e-01 3.102316e+00 Energy of MO: 1280 unocc 1.148570e-01 3.125443e+00 Energy of MO: 1281 unocc 1.152398e-01 3.135861e+00 Energy of MO: 1282 unocc 1.152764e-01 3.136855e+00 Energy of MO: 1283 unocc 1.156252e-01 3.146348e+00 Energy of MO: 1284 unocc 1.156750e-01 3.147702e+00 Energy of MO: 1285 unocc 1.170958e-01 3.186363e+00 Energy of MO: 1286 unocc 1.171543e-01 3.187957e+00 Energy of MO: 1287 unocc 1.178642e-01 3.207274e+00 Energy of MO: 1288 unocc 1.180935e-01 3.213514e+00 Energy of MO: 1289 unocc 1.183860e-01 3.221471e+00 Energy of MO: 1290 unocc 1.192448e-01 3.244841e+00 Energy of MO: 1291 unocc 1.193231e-01 3.246972e+00 Energy of MO: 1292 unocc 1.197089e-01 3.257471e+00 Energy of MO: 1293 unocc 1.198672e-01 3.261780e+00 Energy of MO: 1294 unocc 1.209640e-01 3.291625e+00 Energy of MO: 1295 unocc 1.212366e-01 3.299043e+00 Energy of MO: 1296 unocc 1.213464e-01 3.302031e+00 Energy of MO: 1297 unocc 1.221299e-01 3.323349e+00 Energy of MO: 1298 unocc 1.223398e-01 3.329061e+00 Energy of MO: 1299 unocc 1.234440e-01 3.359109e+00 Energy of MO: 1300 unocc 1.235619e-01 3.362317e+00 Energy of MO: 1301 unocc 1.248596e-01 3.397629e+00 Energy of MO: 1302 unocc 1.249761e-01 3.400800e+00 Energy of MO: 1303 unocc 1.250420e-01 3.402594e+00 Energy of MO: 1304 unocc 1.250837e-01 3.403729e+00 Energy of MO: 1305 unocc 1.258058e-01 3.423376e+00 Energy of MO: 1306 unocc 1.258401e-01 3.424311e+00 Energy of MO: 1307 unocc 1.267062e-01 3.447878e+00 Energy of MO: 1308 unocc 1.267447e-01 3.448926e+00 Energy of MO: 1309 unocc 1.273480e-01 3.465343e+00 Energy of MO: 1310 unocc 1.281053e-01 3.485950e+00 Energy of MO: 1311 unocc 1.290673e-01 3.512129e+00 Energy of MO: 1312 unocc 1.303732e-01 3.547665e+00 Energy of MO: 1313 unocc 1.304135e-01 3.548761e+00 Energy of MO: 1314 unocc 1.306920e-01 3.556340e+00 Energy of MO: 1315 unocc 1.307899e-01 3.559002e+00 Energy of MO: 1316 unocc 1.316793e-01 3.583205e+00 Energy of MO: 1317 unocc 1.316850e-01 3.583359e+00 Energy of MO: 1318 unocc 1.319013e-01 3.589245e+00 Energy of MO: 1319 unocc 1.326960e-01 3.610872e+00 Energy of MO: 1320 unocc 1.331701e-01 3.623773e+00 Energy of MO: 1321 unocc 1.332995e-01 3.627292e+00 Energy of MO: 1322 unocc 1.340873e-01 3.648730e+00 Energy of MO: 1323 unocc 1.341359e-01 3.650054e+00 Energy of MO: 1324 unocc 1.341675e-01 3.650912e+00 Energy of MO: 1325 unocc 1.341890e-01 3.651496e+00 Energy of MO: 1326 unocc 1.342593e-01 3.653410e+00 Energy of MO: 1327 unocc 1.343323e-01 3.655397e+00 Energy of MO: 1328 unocc 1.343844e-01 3.656814e+00 Energy of MO: 1329 unocc 1.350728e-01 3.675547e+00 Energy of MO: 1330 unocc 1.354063e-01 3.684623e+00 Energy of MO: 1331 unocc 1.356236e-01 3.690535e+00 Energy of MO: 1332 unocc 1.362486e-01 3.707543e+00 Energy of MO: 1333 unocc 1.362869e-01 3.708584e+00 Energy of MO: 1334 unocc 1.364491e-01 3.712999e+00 Energy of MO: 1335 unocc 1.364908e-01 3.714132e+00 Energy of MO: 1336 unocc 1.365055e-01 3.714533e+00 Energy of MO: 1337 unocc 1.367207e-01 3.720390e+00 Energy of MO: 1338 unocc 1.370539e-01 3.729457e+00 Energy of MO: 1339 unocc 1.371105e-01 3.730997e+00 Energy of MO: 1340 unocc 1.375052e-01 3.741737e+00 Energy of MO: 1341 unocc 1.375245e-01 3.742261e+00 Energy of MO: 1342 unocc 1.378763e-01 3.751834e+00 Energy of MO: 1343 unocc 1.379207e-01 3.753042e+00 Energy of MO: 1344 unocc 1.380980e-01 3.757869e+00 Energy of MO: 1345 unocc 1.381575e-01 3.759487e+00 Energy of MO: 1346 unocc 1.383421e-01 3.764510e+00 Energy of MO: 1347 unocc 1.384582e-01 3.767668e+00 Energy of MO: 1348 unocc 1.385344e-01 3.769744e+00 Energy of MO: 1349 unocc 1.389031e-01 3.779777e+00 Energy of MO: 1350 unocc 1.389352e-01 3.780650e+00 Energy of MO: 1351 unocc 1.392295e-01 3.788658e+00 Energy of MO: 1352 unocc 1.393125e-01 3.790918e+00 Energy of MO: 1353 unocc 1.395154e-01 3.796438e+00 Energy of MO: 1354 unocc 1.395609e-01 3.797676e+00 Energy of MO: 1355 unocc 1.396623e-01 3.800434e+00 Energy of MO: 1356 unocc 1.396803e-01 3.800925e+00 Energy of MO: 1357 unocc 1.397518e-01 3.802871e+00 Energy of MO: 1358 unocc 1.398588e-01 3.805782e+00 Energy of MO: 1359 unocc 1.399526e-01 3.808335e+00 Energy of MO: 1360 unocc 1.399939e-01 3.809457e+00 Energy of MO: 1361 unocc 1.401093e-01 3.812599e+00 Energy of MO: 1362 unocc 1.402538e-01 3.816531e+00 Energy of MO: 1363 unocc 1.403447e-01 3.819005e+00 Energy of MO: 1364 unocc 1.407810e-01 3.830876e+00 Energy of MO: 1365 unocc 1.409582e-01 3.835699e+00 Energy of MO: 1366 unocc 1.410331e-01 3.837737e+00 Energy of MO: 1367 unocc 1.412861e-01 3.844622e+00 Energy of MO: 1368 unocc 1.414189e-01 3.848235e+00 Energy of MO: 1369 unocc 1.414571e-01 3.849274e+00 Energy of MO: 1370 unocc 1.414713e-01 3.849660e+00 Energy of MO: 1371 unocc 1.415401e-01 3.851533e+00 Energy of MO: 1372 unocc 1.416481e-01 3.854473e+00 Energy of MO: 1373 unocc 1.416991e-01 3.855860e+00 Energy of MO: 1374 unocc 1.418034e-01 3.858698e+00 Energy of MO: 1375 unocc 1.418659e-01 3.860400e+00 Energy of MO: 1376 unocc 1.419212e-01 3.861903e+00 Energy of MO: 1377 unocc 1.419507e-01 3.862707e+00 Energy of MO: 1378 unocc 1.422415e-01 3.870619e+00 Energy of MO: 1379 unocc 1.422726e-01 3.871466e+00 Energy of MO: 1380 unocc 1.422924e-01 3.872003e+00 Energy of MO: 1381 unocc 1.424277e-01 3.875685e+00 Energy of MO: 1382 unocc 1.425311e-01 3.878499e+00 Energy of MO: 1383 unocc 1.427741e-01 3.885112e+00 Energy of MO: 1384 unocc 1.428567e-01 3.887361e+00 Energy of MO: 1385 unocc 1.429860e-01 3.890880e+00 Energy of MO: 1386 unocc 1.430269e-01 3.891991e+00 Energy of MO: 1387 unocc 1.431253e-01 3.894668e+00 Energy of MO: 1388 unocc 1.435910e-01 3.907342e+00 Energy of MO: 1389 unocc 1.436130e-01 3.907939e+00 Energy of MO: 1390 unocc 1.437283e-01 3.911079e+00 Energy of MO: 1391 unocc 1.437754e-01 3.912358e+00 Energy of MO: 1392 unocc 1.438203e-01 3.913581e+00 Energy of MO: 1393 unocc 1.439026e-01 3.915822e+00 Energy of MO: 1394 unocc 1.440256e-01 3.919167e+00 Energy of MO: 1395 unocc 1.444033e-01 3.929444e+00 Energy of MO: 1396 unocc 1.444498e-01 3.930710e+00 Energy of MO: 1397 unocc 1.445001e-01 3.932081e+00 Energy of MO: 1398 unocc 1.445415e-01 3.933205e+00 Energy of MO: 1399 unocc 1.446505e-01 3.936171e+00 Energy of MO: 1400 unocc 1.447510e-01 3.938908e+00 Energy of MO: 1401 unocc 1.448704e-01 3.942155e+00 Energy of MO: 1402 unocc 1.449976e-01 3.945618e+00 Energy of MO: 1403 unocc 1.453350e-01 3.954797e+00 Energy of MO: 1404 unocc 1.453847e-01 3.956151e+00 Energy of MO: 1405 unocc 1.455741e-01 3.961305e+00 Energy of MO: 1406 unocc 1.457353e-01 3.965692e+00 Energy of MO: 1407 unocc 1.459519e-01 3.971586e+00 Energy of MO: 1408 unocc 1.459759e-01 3.972239e+00 Energy of MO: 1409 unocc 1.460738e-01 3.974901e+00 Energy of MO: 1410 unocc 1.461013e-01 3.975650e+00 Energy of MO: 1411 unocc 1.462588e-01 3.979937e+00 Energy of MO: 1412 unocc 1.464256e-01 3.984475e+00 Energy of MO: 1413 unocc 1.465124e-01 3.986838e+00 Energy of MO: 1414 unocc 1.466794e-01 3.991382e+00 Energy of MO: 1415 unocc 1.468747e-01 3.996697e+00 Energy of MO: 1416 unocc 1.469138e-01 3.997761e+00 Energy of MO: 1417 unocc 1.470931e-01 4.002638e+00 Energy of MO: 1418 unocc 1.471467e-01 4.004097e+00 Energy of MO: 1419 unocc 1.471809e-01 4.005028e+00 Energy of MO: 1420 unocc 1.472623e-01 4.007244e+00 Energy of MO: 1421 unocc 1.477755e-01 4.021209e+00 Energy of MO: 1422 unocc 1.479459e-01 4.025845e+00 Energy of MO: 1423 unocc 1.479824e-01 4.026838e+00 Energy of MO: 1424 unocc 1.484302e-01 4.039024e+00 Energy of MO: 1425 unocc 1.486892e-01 4.046072e+00 Energy of MO: 1426 unocc 1.487575e-01 4.047931e+00 Energy of MO: 1427 unocc 1.487662e-01 4.048166e+00 Energy of MO: 1428 unocc 1.488864e-01 4.051437e+00 Energy of MO: 1429 unocc 1.489471e-01 4.053089e+00 Energy of MO: 1430 unocc 1.491684e-01 4.059112e+00 Energy of MO: 1431 unocc 1.495276e-01 4.068886e+00 Energy of MO: 1432 unocc 1.498831e-01 4.078558e+00 Energy of MO: 1433 unocc 1.499139e-01 4.079396e+00 Energy of MO: 1434 unocc 1.499465e-01 4.080285e+00 Energy of MO: 1435 unocc 1.501593e-01 4.086075e+00 Energy of MO: 1436 unocc 1.502082e-01 4.087405e+00 Energy of MO: 1437 unocc 1.502567e-01 4.088727e+00 Energy of MO: 1438 unocc 1.504682e-01 4.094481e+00 Energy of MO: 1439 unocc 1.504768e-01 4.094714e+00 Energy of MO: 1440 unocc 1.507203e-01 4.101340e+00 Energy of MO: 1441 unocc 1.508272e-01 4.104251e+00 Energy of MO: 1442 unocc 1.509434e-01 4.107412e+00 Energy of MO: 1443 unocc 1.509503e-01 4.107600e+00 Energy of MO: 1444 unocc 1.510874e-01 4.111329e+00 Energy of MO: 1445 unocc 1.511377e-01 4.112698e+00 Energy of MO: 1446 unocc 1.513657e-01 4.118904e+00 Energy of MO: 1447 unocc 1.515821e-01 4.124791e+00 Energy of MO: 1448 unocc 1.517506e-01 4.129378e+00 Energy of MO: 1449 unocc 1.518628e-01 4.132430e+00 Energy of MO: 1450 unocc 1.520791e-01 4.138317e+00 Energy of MO: 1451 unocc 1.522439e-01 4.142802e+00 Energy of MO: 1452 unocc 1.533008e-01 4.171559e+00 Energy of MO: 1453 unocc 1.534731e-01 4.176248e+00 Energy of MO: 1454 unocc 1.536516e-01 4.181106e+00 Energy of MO: 1455 unocc 1.539472e-01 4.189151e+00 Energy of MO: 1456 unocc 1.541017e-01 4.193355e+00 Energy of MO: 1457 unocc 1.542864e-01 4.198380e+00 Energy of MO: 1458 unocc 1.543326e-01 4.199638e+00 Energy of MO: 1459 unocc 1.544916e-01 4.203965e+00 Energy of MO: 1460 unocc 1.551080e-01 4.220736e+00 Energy of MO: 1461 unocc 1.551680e-01 4.222370e+00 Energy of MO: 1462 unocc 1.553069e-01 4.226149e+00 Energy of MO: 1463 unocc 1.556892e-01 4.236554e+00 Energy of MO: 1464 unocc 1.559325e-01 4.243173e+00 Energy of MO: 1465 unocc 1.559875e-01 4.244670e+00 Energy of MO: 1466 unocc 1.562786e-01 4.252591e+00 Energy of MO: 1467 unocc 1.565189e-01 4.259130e+00 Energy of MO: 1468 unocc 1.568949e-01 4.269363e+00 Energy of MO: 1469 unocc 1.572913e-01 4.280148e+00 Energy of MO: 1470 unocc 1.574864e-01 4.285458e+00 Energy of MO: 1471 unocc 1.575391e-01 4.286890e+00 Energy of MO: 1472 unocc 1.576423e-01 4.289699e+00 Energy of MO: 1473 unocc 1.579567e-01 4.298256e+00 Energy of MO: 1474 unocc 1.580961e-01 4.302048e+00 Energy of MO: 1475 unocc 1.581593e-01 4.303769e+00 Energy of MO: 1476 unocc 1.585978e-01 4.315701e+00 Energy of MO: 1477 unocc 1.589683e-01 4.325783e+00 Energy of MO: 1478 unocc 1.593284e-01 4.335580e+00 Energy of MO: 1479 unocc 1.596773e-01 4.345075e+00 Energy of MO: 1480 unocc 1.598073e-01 4.348614e+00 Energy of MO: 1481 unocc 1.599515e-01 4.352538e+00 Energy of MO: 1482 unocc 1.602271e-01 4.360037e+00 Energy of MO: 1483 unocc 1.604445e-01 4.365953e+00 Energy of MO: 1484 unocc 1.605054e-01 4.367609e+00 Energy of MO: 1485 unocc 1.609713e-01 4.380286e+00 Energy of MO: 1486 unocc 1.611915e-01 4.386278e+00 Energy of MO: 1487 unocc 1.614579e-01 4.393530e+00 Energy of MO: 1488 unocc 1.616161e-01 4.397832e+00 Energy of MO: 1489 unocc 1.616329e-01 4.398290e+00 Energy of MO: 1490 unocc 1.618146e-01 4.403234e+00 Energy of MO: 1491 unocc 1.618908e-01 4.405307e+00 Energy of MO: 1492 unocc 1.620222e-01 4.408883e+00 Energy of MO: 1493 unocc 1.622113e-01 4.414030e+00 Energy of MO: 1494 unocc 1.625683e-01 4.423743e+00 Energy of MO: 1495 unocc 1.626936e-01 4.427155e+00 Energy of MO: 1496 unocc 1.627522e-01 4.428747e+00 Energy of MO: 1497 unocc 1.629726e-01 4.434746e+00 Energy of MO: 1498 unocc 1.635206e-01 4.449657e+00 Energy of MO: 1499 unocc 1.637353e-01 4.455501e+00 Energy of MO: 1500 unocc 1.639112e-01 4.460287e+00 Energy of MO: 1501 unocc 1.641309e-01 4.466266e+00 Energy of MO: 1502 unocc 1.642212e-01 4.468721e+00 Energy of MO: 1503 unocc 1.643853e-01 4.473187e+00 Energy of MO: 1504 unocc 1.644970e-01 4.476228e+00 Energy of MO: 1505 unocc 1.649827e-01 4.489443e+00 Energy of MO: 1506 unocc 1.652454e-01 4.496591e+00 Energy of MO: 1507 unocc 1.653715e-01 4.500025e+00 Energy of MO: 1508 unocc 1.657326e-01 4.509851e+00 Energy of MO: 1509 unocc 1.663911e-01 4.527769e+00 Energy of MO: 1510 unocc 1.664797e-01 4.530180e+00 Energy of MO: 1511 unocc 1.665547e-01 4.532219e+00 Energy of MO: 1512 unocc 1.666970e-01 4.536094e+00 Energy of MO: 1513 unocc 1.671595e-01 4.548678e+00 Energy of MO: 1514 unocc 1.671921e-01 4.549564e+00 Energy of MO: 1515 unocc 1.673381e-01 4.553537e+00 Energy of MO: 1516 unocc 1.674605e-01 4.556869e+00 Energy of MO: 1517 unocc 1.677892e-01 4.565812e+00 Energy of MO: 1518 unocc 1.679563e-01 4.570359e+00 Energy of MO: 1519 unocc 1.680971e-01 4.574192e+00 Energy of MO: 1520 unocc 1.683324e-01 4.580595e+00 Energy of MO: 1521 unocc 1.684903e-01 4.584891e+00 Energy of MO: 1522 unocc 1.685557e-01 4.586672e+00 Energy of MO: 1523 unocc 1.687075e-01 4.590802e+00 Energy of MO: 1524 unocc 1.687163e-01 4.591040e+00 Energy of MO: 1525 unocc 1.690184e-01 4.599261e+00 Energy of MO: 1526 unocc 1.694073e-01 4.609845e+00 Energy of MO: 1527 unocc 1.700306e-01 4.626805e+00 Energy of MO: 1528 unocc 1.702099e-01 4.631684e+00 Energy of MO: 1529 unocc 1.702304e-01 4.632243e+00 Energy of MO: 1530 unocc 1.702772e-01 4.633515e+00 Energy of MO: 1531 unocc 1.708763e-01 4.649819e+00 Energy of MO: 1532 unocc 1.712303e-01 4.659451e+00 Energy of MO: 1533 unocc 1.713449e-01 4.662570e+00 Energy of MO: 1534 unocc 1.718420e-01 4.676096e+00 Energy of MO: 1535 unocc 1.719045e-01 4.677797e+00 Energy of MO: 1536 unocc 1.720433e-01 4.681575e+00 Energy of MO: 1537 unocc 1.721969e-01 4.685755e+00 Energy of MO: 1538 unocc 1.724012e-01 4.691314e+00 Energy of MO: 1539 unocc 1.725824e-01 4.696244e+00 Energy of MO: 1540 unocc 1.729477e-01 4.706185e+00 Energy of MO: 1541 unocc 1.737671e-01 4.728481e+00 Energy of MO: 1542 unocc 1.741032e-01 4.737627e+00 Energy of MO: 1543 unocc 1.742317e-01 4.741123e+00 Energy of MO: 1544 unocc 1.743731e-01 4.744973e+00 Energy of MO: 1545 unocc 1.745678e-01 4.750270e+00 Energy of MO: 1546 unocc 1.748888e-01 4.759005e+00 Energy of MO: 1547 unocc 1.750040e-01 4.762140e+00 Energy of MO: 1548 unocc 1.750551e-01 4.763529e+00 Energy of MO: 1549 unocc 1.755574e-01 4.777197e+00 Energy of MO: 1550 unocc 1.759333e-01 4.787428e+00 Energy of MO: 1551 unocc 1.760971e-01 4.791885e+00 Energy of MO: 1552 unocc 1.761856e-01 4.794293e+00 Energy of MO: 1553 unocc 1.763087e-01 4.797643e+00 Energy of MO: 1554 unocc 1.768591e-01 4.812619e+00 Energy of MO: 1555 unocc 1.770543e-01 4.817933e+00 Energy of MO: 1556 unocc 1.771465e-01 4.820441e+00 Energy of MO: 1557 unocc 1.773057e-01 4.824771e+00 Energy of MO: 1558 unocc 1.775054e-01 4.830208e+00 Energy of MO: 1559 unocc 1.782752e-01 4.851155e+00 Energy of MO: 1560 unocc 1.788315e-01 4.866291e+00 Energy of MO: 1561 unocc 1.793280e-01 4.879803e+00 Energy of MO: 1562 unocc 1.794240e-01 4.882414e+00 Energy of MO: 1563 unocc 1.795357e-01 4.885455e+00 Energy of MO: 1564 unocc 1.798341e-01 4.893574e+00 Energy of MO: 1565 unocc 1.799088e-01 4.895608e+00 Energy of MO: 1566 unocc 1.809384e-01 4.923625e+00 Energy of MO: 1567 unocc 1.812261e-01 4.931452e+00 Energy of MO: 1568 unocc 1.814676e-01 4.938025e+00 Energy of MO: 1569 unocc 1.824477e-01 4.964695e+00 Energy of MO: 1570 unocc 1.826050e-01 4.968975e+00 Energy of MO: 1571 unocc 1.828687e-01 4.976150e+00 Energy of MO: 1572 unocc 1.835202e-01 4.993879e+00 Energy of MO: 1573 unocc 1.838740e-01 5.003507e+00 Energy of MO: 1574 unocc 1.840798e-01 5.009107e+00 Energy of MO: 1575 unocc 1.841027e-01 5.009729e+00 Energy of MO: 1576 unocc 1.841224e-01 5.010266e+00 Energy of MO: 1577 unocc 1.842823e-01 5.014617e+00 Energy of MO: 1578 unocc 1.849616e-01 5.033102e+00 Energy of MO: 1579 unocc 1.859226e-01 5.059252e+00 Energy of MO: 1580 unocc 1.861800e-01 5.066256e+00 Energy of MO: 1581 unocc 1.866305e-01 5.078514e+00 Energy of MO: 1582 unocc 1.870271e-01 5.089306e+00 Energy of MO: 1583 unocc 1.871674e-01 5.093124e+00 Energy of MO: 1584 unocc 1.873814e-01 5.098949e+00 Energy of MO: 1585 unocc 1.874339e-01 5.100377e+00 Energy of MO: 1586 unocc 1.874748e-01 5.101491e+00 Energy of MO: 1587 unocc 1.878928e-01 5.112865e+00 Energy of MO: 1588 unocc 1.880228e-01 5.116402e+00 Energy of MO: 1589 unocc 1.886835e-01 5.134382e+00 Energy of MO: 1590 unocc 1.892922e-01 5.150944e+00 Energy of MO: 1591 unocc 1.893836e-01 5.153432e+00 Energy of MO: 1592 unocc 1.897467e-01 5.163311e+00 Energy of MO: 1593 unocc 1.898413e-01 5.165887e+00 Energy of MO: 1594 unocc 1.903717e-01 5.180320e+00 Energy of MO: 1595 unocc 1.903997e-01 5.181082e+00 Energy of MO: 1596 unocc 1.907221e-01 5.189853e+00 Energy of MO: 1597 unocc 1.910398e-01 5.198500e+00 Energy of MO: 1598 unocc 1.912035e-01 5.202952e+00 Energy of MO: 1599 unocc 1.913530e-01 5.207022e+00 Energy of MO: 1600 unocc 1.914952e-01 5.210892e+00 Energy of MO: 1601 unocc 1.920059e-01 5.224790e+00 Energy of MO: 1602 unocc 1.920631e-01 5.226344e+00 Energy of MO: 1603 unocc 1.928179e-01 5.246883e+00 Energy of MO: 1604 unocc 1.929152e-01 5.249532e+00 Energy of MO: 1605 unocc 1.932246e-01 5.257950e+00 Energy of MO: 1606 unocc 1.934046e-01 5.262850e+00 Energy of MO: 1607 unocc 1.938020e-01 5.273664e+00 Energy of MO: 1608 unocc 1.938629e-01 5.275319e+00 Energy of MO: 1609 unocc 1.938912e-01 5.276089e+00 Energy of MO: 1610 unocc 1.944652e-01 5.291710e+00 Energy of MO: 1611 unocc 1.945911e-01 5.295137e+00 Energy of MO: 1612 unocc 1.951378e-01 5.310011e+00 Energy of MO: 1613 unocc 1.951994e-01 5.311687e+00 Energy of MO: 1614 unocc 1.955766e-01 5.321954e+00 Energy of MO: 1615 unocc 1.956472e-01 5.323873e+00 Energy of MO: 1616 unocc 1.956737e-01 5.324594e+00 Energy of MO: 1617 unocc 1.959766e-01 5.332838e+00 Energy of MO: 1618 unocc 1.961730e-01 5.338183e+00 Energy of MO: 1619 unocc 1.964661e-01 5.346157e+00 Energy of MO: 1620 unocc 1.964863e-01 5.346707e+00 Energy of MO: 1621 unocc 1.968442e-01 5.356447e+00 Energy of MO: 1622 unocc 1.975905e-01 5.376754e+00 Energy of MO: 1623 unocc 1.976940e-01 5.379572e+00 Energy of MO: 1624 unocc 1.982038e-01 5.393442e+00 Energy of MO: 1625 unocc 1.982759e-01 5.395405e+00 Energy of MO: 1626 unocc 1.990520e-01 5.416524e+00 Energy of MO: 1627 unocc 1.990959e-01 5.417719e+00 Energy of MO: 1628 unocc 1.991240e-01 5.418483e+00 Energy of MO: 1629 unocc 1.992870e-01 5.422920e+00 Energy of MO: 1630 unocc 1.998436e-01 5.438064e+00 Energy of MO: 1631 unocc 1.999388e-01 5.440654e+00 Energy of MO: 1632 unocc 2.000153e-01 5.442737e+00 Energy of MO: 1633 unocc 2.000925e-01 5.444837e+00 Energy of MO: 1634 unocc 2.006530e-01 5.460089e+00 Energy of MO: 1635 unocc 2.006655e-01 5.460431e+00 Energy of MO: 1636 unocc 2.008388e-01 5.465145e+00 Energy of MO: 1637 unocc 2.009207e-01 5.467375e+00 Energy of MO: 1638 unocc 2.009606e-01 5.468461e+00 Energy of MO: 1639 unocc 2.012634e-01 5.476700e+00 Energy of MO: 1640 unocc 2.020126e-01 5.497086e+00 Energy of MO: 1641 unocc 2.022372e-01 5.503198e+00 Energy of MO: 1642 unocc 2.023793e-01 5.507065e+00 Energy of MO: 1643 unocc 2.024422e-01 5.508776e+00 Energy of MO: 1644 unocc 2.025125e-01 5.510690e+00 Energy of MO: 1645 unocc 2.027329e-01 5.516686e+00 Energy of MO: 1646 unocc 2.028433e-01 5.519690e+00 Energy of MO: 1647 unocc 2.028842e-01 5.520804e+00 Energy of MO: 1648 unocc 2.029649e-01 5.522999e+00 Energy of MO: 1649 unocc 2.029701e-01 5.523143e+00 Energy of MO: 1650 unocc 2.030367e-01 5.524955e+00 Energy of MO: 1651 unocc 2.034887e-01 5.537255e+00 Energy of MO: 1652 unocc 2.040662e-01 5.552968e+00 Energy of MO: 1653 unocc 2.042043e-01 5.556726e+00 Energy of MO: 1654 unocc 2.048587e-01 5.574533e+00 Energy of MO: 1655 unocc 2.049248e-01 5.576333e+00 Energy of MO: 1656 unocc 2.051310e-01 5.581943e+00 Energy of MO: 1657 unocc 2.052706e-01 5.585742e+00 Energy of MO: 1658 unocc 2.055063e-01 5.592156e+00 Energy of MO: 1659 unocc 2.056500e-01 5.596065e+00 Energy of MO: 1660 unocc 2.061787e-01 5.610452e+00 Energy of MO: 1661 unocc 2.062584e-01 5.612622e+00 Energy of MO: 1662 unocc 2.078878e-01 5.656961e+00 Energy of MO: 1663 unocc 2.079222e-01 5.657896e+00 Energy of MO: 1664 unocc 2.080828e-01 5.662268e+00 Energy of MO: 1665 unocc 2.081817e-01 5.664959e+00 Energy of MO: 1666 unocc 2.092192e-01 5.693190e+00 Energy of MO: 1667 unocc 2.092714e-01 5.694609e+00 Energy of MO: 1668 unocc 2.094074e-01 5.698311e+00 Energy of MO: 1669 unocc 2.094653e-01 5.699887e+00 Energy of MO: 1670 unocc 2.096546e-01 5.705038e+00 Energy of MO: 1671 unocc 2.097323e-01 5.707151e+00 Energy of MO: 1672 unocc 2.114595e-01 5.754151e+00 Energy of MO: 1673 unocc 2.115106e-01 5.755543e+00 Energy of MO: 1674 unocc 2.115501e-01 5.756616e+00 Energy of MO: 1675 unocc 2.116349e-01 5.758924e+00 Energy of MO: 1676 unocc 2.117962e-01 5.763313e+00 Energy of MO: 1677 unocc 2.119149e-01 5.766545e+00 Energy of MO: 1678 unocc 2.121621e-01 5.773271e+00 Energy of MO: 1679 unocc 2.123101e-01 5.777297e+00 Energy of MO: 1680 unocc 2.129619e-01 5.795035e+00 Energy of MO: 1681 unocc 2.130203e-01 5.796625e+00 Energy of MO: 1682 unocc 2.139210e-01 5.821133e+00 Energy of MO: 1683 unocc 2.139393e-01 5.821632e+00 Energy of MO: 1684 unocc 2.147830e-01 5.844589e+00 Energy of MO: 1685 unocc 2.148646e-01 5.846809e+00 Energy of MO: 1686 unocc 2.159180e-01 5.875475e+00 Energy of MO: 1687 unocc 2.159366e-01 5.875981e+00 Energy of MO: 1688 unocc 2.161147e-01 5.880828e+00 Energy of MO: 1689 unocc 2.161462e-01 5.881684e+00 Energy of MO: 1690 unocc 2.162829e-01 5.885403e+00 Energy of MO: 1691 unocc 2.163219e-01 5.886466e+00 Energy of MO: 1692 unocc 2.173206e-01 5.913641e+00 Energy of MO: 1693 unocc 2.174154e-01 5.916221e+00 Energy of MO: 1694 unocc 2.186584e-01 5.950047e+00 Energy of MO: 1695 unocc 2.187566e-01 5.952718e+00 Energy of MO: 1696 unocc 2.190878e-01 5.961729e+00 Energy of MO: 1697 unocc 2.192578e-01 5.966356e+00 Energy of MO: 1698 unocc 2.204705e-01 5.999356e+00 Energy of MO: 1699 unocc 2.205752e-01 6.002205e+00 Energy of MO: 1700 unocc 2.210445e-01 6.014974e+00 Energy of MO: 1701 unocc 2.211219e-01 6.017081e+00 Energy of MO: 1702 unocc 2.212469e-01 6.020482e+00 Energy of MO: 1703 unocc 2.213441e-01 6.023129e+00 Energy of MO: 1704 unocc 2.227505e-01 6.061397e+00 Energy of MO: 1705 unocc 2.228271e-01 6.063483e+00 Energy of MO: 1706 unocc 2.228508e-01 6.064128e+00 Energy of MO: 1707 unocc 2.229193e-01 6.065991e+00 | [a.u.] | [eV] | Electronic energy(SCF): -1.862989e+03 -5.069493e+04 Note that this electronic energy includs core-repulsions and vdW correction. | [a.u.] | [eV] | Core repulsion energy: 7.423278e+04 2.019993e+06 | [a.u.] | [eV] | Empirical van der Waals correction: -1.090179e+00 -2.966552e+01 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Total Dipole moment(SCF): 2.272128e+02 1.007417e+00 -4.485714e-02 2.272150e+02 5.775173e+02 2.560598e+00 -1.140155e-01 5.775230e+02 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Electronic Dipole moment(SCF): 4.295364e+02 2.338583e+00 -4.547113e-02 4.295428e+02 1.091773e+03 5.944085e+00 -1.155761e-01 1.091789e+03 | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | Core Dipole moment: -2.023237e+02 -1.331166e+00 6.139909e-04 2.023280e+02 -5.142555e+02 -3.383487e+00 1.560610e-03 5.142667e+02 | i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| Mulliken charge: 0 C 4.000000e+00 -9.186691e-02 Mulliken charge: 1 C 4.000000e+00 -9.091518e-02 Mulliken charge: 2 C 4.000000e+00 -8.475710e-02 Mulliken charge: 3 C 4.000000e+00 -1.437148e-02 Mulliken charge: 4 C 4.000000e+00 -2.336444e-03 Mulliken charge: 5 C 4.000000e+00 -1.364949e-02 Mulliken charge: 6 C 4.000000e+00 -9.081116e-02 Mulliken charge: 7 C 4.000000e+00 -8.481823e-02 Mulliken charge: 8 C 4.000000e+00 -1.290798e-02 Mulliken charge: 9 C 4.000000e+00 -4.922683e-03 Mulliken charge: 10 C 4.000000e+00 -1.343399e-02 Mulliken charge: 11 C 4.000000e+00 -5.841479e-03 Mulliken charge: 12 C 4.000000e+00 -6.082023e-03 Mulliken charge: 13 C 4.000000e+00 1.603901e-04 Mulliken charge: 14 C 4.000000e+00 -2.910370e-03 Mulliken charge: 15 C 4.000000e+00 -9.120032e-02 Mulliken charge: 16 C 4.000000e+00 -8.466200e-02 Mulliken charge: 17 C 4.000000e+00 -1.244639e-02 Mulliken charge: 18 C 4.000000e+00 -5.526775e-03 Mulliken charge: 19 C 4.000000e+00 -1.285973e-02 Mulliken charge: 20 C 4.000000e+00 -7.821599e-03 Mulliken charge: 21 C 4.000000e+00 -5.308452e-03 Mulliken charge: 22 C 4.000000e+00 3.466730e-04 Mulliken charge: 23 C 4.000000e+00 -2.306094e-03 Mulliken charge: 24 C 4.000000e+00 5.263251e-03 Mulliken charge: 25 C 4.000000e+00 -3.917364e-03 Mulliken charge: 26 C 4.000000e+00 2.765669e-03 Mulliken charge: 27 C 4.000000e+00 -4.843685e-03 Mulliken charge: 28 C 4.000000e+00 -9.363399e-02 Mulliken charge: 29 C 4.000000e+00 -8.355558e-02 Mulliken charge: 30 C 4.000000e+00 -1.370042e-02 Mulliken charge: 31 C 4.000000e+00 -5.094284e-03 Mulliken charge: 32 C 4.000000e+00 -1.436847e-02 Mulliken charge: 33 C 4.000000e+00 -8.201752e-03 Mulliken charge: 34 C 4.000000e+00 -4.718163e-03 Mulliken charge: 35 C 4.000000e+00 -3.127988e-07 Mulliken charge: 36 C 4.000000e+00 -2.023675e-03 Mulliken charge: 37 C 4.000000e+00 4.477875e-03 Mulliken charge: 38 C 4.000000e+00 -3.888249e-03 Mulliken charge: 39 C 4.000000e+00 1.571499e-03 Mulliken charge: 40 C 4.000000e+00 -4.401633e-03 Mulliken charge: 41 C 4.000000e+00 8.340185e-04 Mulliken charge: 42 C 4.000000e+00 -3.139465e-03 Mulliken charge: 43 C 4.000000e+00 2.754047e-03 Mulliken charge: 44 C 4.000000e+00 -2.698453e-03 Mulliken charge: 45 C 4.000000e+00 -3.531698e-02 Mulliken charge: 46 C 4.000000e+00 -6.556579e-02 Mulliken charge: 47 C 4.000000e+00 -1.206773e-02 Mulliken charge: 48 C 4.000000e+00 -5.063725e-03 Mulliken charge: 49 C 4.000000e+00 -1.453259e-02 Mulliken charge: 50 C 4.000000e+00 -8.068759e-03 Mulliken charge: 51 C 4.000000e+00 -6.093404e-03 Mulliken charge: 52 C 4.000000e+00 6.119969e-05 Mulliken charge: 53 C 4.000000e+00 -5.169776e-03 Mulliken charge: 54 C 4.000000e+00 6.510982e-03 Mulliken charge: 55 C 4.000000e+00 -2.317134e-03 Mulliken charge: 56 C 4.000000e+00 -9.025371e-04 Mulliken charge: 57 C 4.000000e+00 -4.754552e-03 Mulliken charge: 58 C 4.000000e+00 4.883956e-04 Mulliken charge: 59 C 4.000000e+00 -3.009562e-03 Mulliken charge: 60 C 4.000000e+00 2.521574e-03 Mulliken charge: 61 C 4.000000e+00 -2.955522e-03 Mulliken charge: 62 C 4.000000e+00 1.916018e-03 Mulliken charge: 63 C 4.000000e+00 -3.222982e-03 Mulliken charge: 64 C 4.000000e+00 8.572823e-04 Mulliken charge: 65 C 4.000000e+00 -2.545467e-03 Mulliken charge: 66 C 4.000000e+00 -5.146974e-03 Mulliken charge: 67 C 4.000000e+00 -7.122130e-03 Mulliken charge: 68 C 4.000000e+00 -6.125043e-03 Mulliken charge: 69 C 4.000000e+00 -4.404609e-03 Mulliken charge: 70 C 4.000000e+00 3.479070e-03 Mulliken charge: 71 C 4.000000e+00 -3.253958e-03 Mulliken charge: 72 C 4.000000e+00 4.344980e-03 Mulliken charge: 73 C 4.000000e+00 -6.164014e-03 Mulliken charge: 74 C 4.000000e+00 -7.914296e-04 Mulliken charge: 75 C 4.000000e+00 -2.967331e-03 Mulliken charge: 76 C 4.000000e+00 6.998983e-03 Mulliken charge: 77 C 4.000000e+00 -2.156527e-03 Mulliken charge: 78 C 4.000000e+00 8.046584e-04 Mulliken charge: 79 C 4.000000e+00 -2.988547e-03 Mulliken charge: 80 C 4.000000e+00 7.881646e-04 Mulliken charge: 81 C 4.000000e+00 -3.494681e-03 Mulliken charge: 82 C 4.000000e+00 2.712340e-04 Mulliken charge: 83 C 4.000000e+00 -2.534245e-03 Mulliken charge: 84 C 4.000000e+00 1.276580e-03 Mulliken charge: 85 C 4.000000e+00 -1.892409e-03 Mulliken charge: 86 C 4.000000e+00 1.310669e-03 Mulliken charge: 87 C 4.000000e+00 -1.905648e-03 Mulliken charge: 88 C 4.000000e+00 4.882510e-03 Mulliken charge: 89 C 4.000000e+00 -3.820267e-03 Mulliken charge: 90 C 4.000000e+00 4.337219e-03 Mulliken charge: 91 C 4.000000e+00 -5.111983e-03 Mulliken charge: 92 C 4.000000e+00 8.345745e-04 Mulliken charge: 93 C 4.000000e+00 -3.773072e-03 Mulliken charge: 94 C 4.000000e+00 1.310230e-03 Mulliken charge: 95 C 4.000000e+00 -4.403346e-03 Mulliken charge: 96 C 4.000000e+00 4.467157e-03 Mulliken charge: 97 C 4.000000e+00 -8.284180e-04 Mulliken charge: 98 C 4.000000e+00 3.943731e-03 Mulliken charge: 99 C 4.000000e+00 -2.353167e-03 Mulliken charge: 100 C 4.000000e+00 3.046226e-03 Mulliken charge: 101 C 4.000000e+00 3.388103e-03 Mulliken charge: 102 C 4.000000e+00 -1.718201e-03 Mulliken charge: 103 C 4.000000e+00 -3.296341e-03 Mulliken charge: 104 C 4.000000e+00 4.389951e-04 Mulliken charge: 105 C 4.000000e+00 -2.452502e-03 Mulliken charge: 106 C 4.000000e+00 7.133943e-05 Mulliken charge: 107 C 4.000000e+00 -1.802324e-03 Mulliken charge: 108 C 4.000000e+00 3.327417e-04 Mulliken charge: 109 C 4.000000e+00 -1.156639e-03 Mulliken charge: 110 C 4.000000e+00 1.011168e-03 Mulliken charge: 111 C 4.000000e+00 -3.522216e-03 Mulliken charge: 112 C 4.000000e+00 2.544458e-03 Mulliken charge: 113 C 4.000000e+00 -2.605447e-03 Mulliken charge: 114 C 4.000000e+00 2.333535e-03 Mulliken charge: 115 C 4.000000e+00 -3.038749e-03 Mulliken charge: 116 C 4.000000e+00 1.174501e-04 Mulliken charge: 117 C 4.000000e+00 -4.683338e-03 Mulliken charge: 118 C 4.000000e+00 3.757733e-04 Mulliken charge: 119 C 4.000000e+00 -1.100159e-03 Mulliken charge: 120 C 4.000000e+00 8.680568e-03 Mulliken charge: 121 C 4.000000e+00 -2.594147e-03 Mulliken charge: 122 C 4.000000e+00 2.660652e-03 Mulliken charge: 123 C 4.000000e+00 -4.306126e-04 Mulliken charge: 124 C 4.000000e+00 -7.401565e-04 Mulliken charge: 125 C 4.000000e+00 1.473993e-03 Mulliken charge: 126 C 4.000000e+00 1.400733e-04 Mulliken charge: 127 C 4.000000e+00 -2.231460e-03 Mulliken charge: 128 C 4.000000e+00 -7.805573e-04 Mulliken charge: 129 C 4.000000e+00 -1.363048e-03 Mulliken charge: 130 C 4.000000e+00 -2.904564e-04 Mulliken charge: 131 C 4.000000e+00 -7.963942e-04 Mulliken charge: 132 C 4.000000e+00 2.335603e-03 Mulliken charge: 133 C 4.000000e+00 -3.215983e-03 Mulliken charge: 134 C 4.000000e+00 8.794972e-04 Mulliken charge: 135 C 4.000000e+00 -2.724206e-03 Mulliken charge: 136 C 4.000000e+00 1.011457e-03 Mulliken charge: 137 C 4.000000e+00 -2.015774e-03 Mulliken charge: 138 C 4.000000e+00 1.086071e-03 Mulliken charge: 139 C 4.000000e+00 -2.512751e-03 Mulliken charge: 140 C 4.000000e+00 2.476090e-04 Mulliken charge: 141 C 4.000000e+00 -3.150628e-03 Mulliken charge: 142 C 4.000000e+00 6.196221e-04 Mulliken charge: 143 C 4.000000e+00 -3.089884e-03 Mulliken charge: 144 C 4.000000e+00 3.498200e-03 Mulliken charge: 145 C 4.000000e+00 3.526339e-03 Mulliken charge: 146 C 4.000000e+00 7.617475e-04 Mulliken charge: 147 C 4.000000e+00 4.086135e-03 Mulliken charge: 148 C 4.000000e+00 -1.155283e-03 Mulliken charge: 149 C 4.000000e+00 -3.335816e-04 Mulliken charge: 150 C 4.000000e+00 -1.820075e-03 Mulliken charge: 151 C 4.000000e+00 -1.126946e-03 Mulliken charge: 152 C 4.000000e+00 -1.348779e-03 Mulliken charge: 153 C 4.000000e+00 -1.056024e-03 Mulliken charge: 154 C 4.000000e+00 1.343141e-03 Mulliken charge: 155 C 4.000000e+00 -1.816303e-03 Mulliken charge: 156 C 4.000000e+00 1.395458e-03 Mulliken charge: 157 C 4.000000e+00 -1.853801e-03 Mulliken charge: 158 C 4.000000e+00 5.969696e-04 Mulliken charge: 159 C 4.000000e+00 -2.025334e-03 Mulliken charge: 160 C 4.000000e+00 4.041735e-04 Mulliken charge: 161 C 4.000000e+00 -1.664731e-03 Mulliken charge: 162 C 4.000000e+00 3.959091e-04 Mulliken charge: 163 C 4.000000e+00 -1.502148e-03 Mulliken charge: 164 C 4.000000e+00 -1.658644e-03 Mulliken charge: 165 C 4.000000e+00 -1.762642e-03 Mulliken charge: 166 C 4.000000e+00 2.072124e-03 Mulliken charge: 167 C 4.000000e+00 -1.573876e-03 Mulliken charge: 168 C 4.000000e+00 -2.746238e-04 Mulliken charge: 169 C 4.000000e+00 2.437141e-03 Mulliken charge: 170 C 4.000000e+00 -1.096304e-03 Mulliken charge: 171 C 4.000000e+00 2.945170e-03 Mulliken charge: 172 C 4.000000e+00 3.052256e-03 Mulliken charge: 173 C 4.000000e+00 -6.213715e-04 Mulliken charge: 174 C 4.000000e+00 -2.732583e-03 Mulliken charge: 175 C 4.000000e+00 -2.972069e-04 Mulliken charge: 176 C 4.000000e+00 5.424808e-04 Mulliken charge: 177 C 4.000000e+00 -1.721577e-03 Mulliken charge: 178 C 4.000000e+00 4.234868e-04 Mulliken charge: 179 C 4.000000e+00 -1.242189e-03 Mulliken charge: 180 C 4.000000e+00 4.296346e-04 Mulliken charge: 181 C 4.000000e+00 -9.649642e-04 Mulliken charge: 182 C 4.000000e+00 3.194386e-05 Mulliken charge: 183 C 4.000000e+00 -1.021397e-03 Mulliken charge: 184 C 4.000000e+00 -4.150936e-04 Mulliken charge: 185 C 4.000000e+00 -8.715386e-04 Mulliken charge: 186 C 4.000000e+00 -8.280382e-04 Mulliken charge: 187 C 4.000000e+00 -7.167140e-04 Mulliken charge: 188 C 4.000000e+00 -1.932898e-03 Mulliken charge: 189 C 4.000000e+00 -2.375429e-03 Mulliken charge: 190 C 4.000000e+00 7.389577e-05 Mulliken charge: 191 C 4.000000e+00 5.019508e-03 Mulliken charge: 192 C 4.000000e+00 -1.971860e-04 Mulliken charge: 193 C 4.000000e+00 9.180920e-04 Mulliken charge: 194 C 4.000000e+00 1.134805e-03 Mulliken charge: 195 C 4.000000e+00 -2.113945e-05 Mulliken charge: 196 C 4.000000e+00 -2.128368e-03 Mulliken charge: 197 C 4.000000e+00 4.431442e-03 Mulliken charge: 198 C 4.000000e+00 3.083395e-04 Mulliken charge: 199 C 4.000000e+00 4.166438e-03 Mulliken charge: 200 C 4.000000e+00 -1.732062e-03 Mulliken charge: 201 C 4.000000e+00 -1.344958e-02 Mulliken charge: 202 C 4.000000e+00 3.312296e-04 Mulliken charge: 203 C 4.000000e+00 -9.089144e-04 Mulliken charge: 204 C 4.000000e+00 -3.148554e-05 Mulliken charge: 205 C 4.000000e+00 -8.056032e-04 Mulliken charge: 206 C 4.000000e+00 -2.667182e-04 Mulliken charge: 207 C 4.000000e+00 -5.930503e-04 Mulliken charge: 208 C 4.000000e+00 -4.657976e-04 Mulliken charge: 209 C 4.000000e+00 -2.753018e-04 Mulliken charge: 210 C 4.000000e+00 -7.781291e-04 Mulliken charge: 211 C 4.000000e+00 -4.854641e-05 Mulliken charge: 212 C 4.000000e+00 -1.199934e-03 Mulliken charge: 213 C 4.000000e+00 2.496870e-04 Mulliken charge: 214 C 4.000000e+00 -2.200195e-03 Mulliken charge: 215 C 4.000000e+00 -5.170061e-04 Mulliken charge: 216 C 4.000000e+00 -2.069688e-03 Mulliken charge: 217 C 4.000000e+00 -1.201755e-03 Mulliken charge: 218 C 4.000000e+00 -1.808120e-03 Mulliken charge: 219 C 4.000000e+00 2.645486e-03 Mulliken charge: 220 C 4.000000e+00 2.942950e-03 Mulliken charge: 221 C 4.000000e+00 9.025365e-04 Mulliken charge: 222 C 4.000000e+00 -8.331982e-04 Mulliken charge: 223 C 4.000000e+00 2.425315e-03 Mulliken charge: 224 C 4.000000e+00 -4.330176e-03 Mulliken charge: 225 C 4.000000e+00 -1.503375e-03 Mulliken charge: 226 C 4.000000e+00 -3.206280e-03 Mulliken charge: 227 C 4.000000e+00 3.591174e-03 Mulliken charge: 228 C 4.000000e+00 -6.453993e-03 Mulliken charge: 229 C 4.000000e+00 -5.815798e-03 Mulliken charge: 230 C 4.000000e+00 -3.511053e-02 Mulliken charge: 231 C 4.000000e+00 -4.064262e-04 Mulliken charge: 232 C 4.000000e+00 -4.855633e-04 Mulliken charge: 233 C 4.000000e+00 -6.497762e-04 Mulliken charge: 234 C 4.000000e+00 -2.507900e-04 Mulliken charge: 235 C 4.000000e+00 -7.829206e-04 Mulliken charge: 236 C 4.000000e+00 3.472956e-05 Mulliken charge: 237 C 4.000000e+00 -8.936863e-04 Mulliken charge: 238 C 4.000000e+00 3.297284e-04 Mulliken charge: 239 C 4.000000e+00 -1.315132e-03 Mulliken charge: 240 C 4.000000e+00 2.862750e-04 Mulliken charge: 241 C 4.000000e+00 -1.835925e-03 Mulliken charge: 242 C 4.000000e+00 6.123209e-04 Mulliken charge: 243 C 4.000000e+00 -2.068321e-03 Mulliken charge: 244 C 4.000000e+00 1.253410e-03 Mulliken charge: 245 C 4.000000e+00 -2.716979e-03 Mulliken charge: 246 C 4.000000e+00 -7.338725e-04 Mulliken charge: 247 C 4.000000e+00 -2.836174e-03 Mulliken charge: 248 C 4.000000e+00 1.667743e-03 Mulliken charge: 249 C 4.000000e+00 -3.528249e-03 Mulliken charge: 250 C 4.000000e+00 9.425137e-04 Mulliken charge: 251 C 4.000000e+00 -4.872194e-03 Mulliken charge: 252 C 4.000000e+00 3.126478e-03 Mulliken charge: 253 C 4.000000e+00 -4.216689e-03 Mulliken charge: 254 C 4.000000e+00 -6.759991e-03 Mulliken charge: 255 C 4.000000e+00 -1.148445e-02 Mulliken charge: 256 C 4.000000e+00 -6.610254e-02 Mulliken charge: 257 C 4.000000e+00 -9.122673e-04 Mulliken charge: 258 C 4.000000e+00 2.753187e-05 Mulliken charge: 259 C 4.000000e+00 -1.013287e-03 Mulliken charge: 260 C 4.000000e+00 3.061276e-04 Mulliken charge: 261 C 4.000000e+00 -1.435056e-03 Mulliken charge: 262 C 4.000000e+00 2.383270e-04 Mulliken charge: 263 C 4.000000e+00 -1.704507e-03 Mulliken charge: 264 C 4.000000e+00 7.257284e-04 Mulliken charge: 265 C 4.000000e+00 -1.652065e-03 Mulliken charge: 266 C 4.000000e+00 1.390835e-03 Mulliken charge: 267 C 4.000000e+00 -1.939992e-03 Mulliken charge: 268 C 4.000000e+00 8.246693e-04 Mulliken charge: 269 C 4.000000e+00 -2.875239e-03 Mulliken charge: 270 C 4.000000e+00 8.618635e-04 Mulliken charge: 271 C 4.000000e+00 -3.519439e-03 Mulliken charge: 272 C 4.000000e+00 2.170657e-03 Mulliken charge: 273 C 4.000000e+00 -3.764264e-03 Mulliken charge: 274 C 4.000000e+00 3.769028e-04 Mulliken charge: 275 C 4.000000e+00 -2.791516e-03 Mulliken charge: 276 C 4.000000e+00 3.123626e-03 Mulliken charge: 277 C 4.000000e+00 -1.424266e-02 Mulliken charge: 278 C 4.000000e+00 -5.503365e-03 Mulliken charge: 279 C 4.000000e+00 -9.365567e-02 Mulliken charge: 280 C 4.000000e+00 -1.964420e-03 Mulliken charge: 281 C 4.000000e+00 -7.378328e-05 Mulliken charge: 282 C 4.000000e+00 -1.991796e-03 Mulliken charge: 283 C 4.000000e+00 5.784031e-04 Mulliken charge: 284 C 4.000000e+00 -1.500624e-03 Mulliken charge: 285 C 4.000000e+00 1.164673e-03 Mulliken charge: 286 C 4.000000e+00 -1.899860e-03 Mulliken charge: 287 C 4.000000e+00 5.966686e-04 Mulliken charge: 288 C 4.000000e+00 -2.752382e-03 Mulliken charge: 289 C 4.000000e+00 1.024819e-03 Mulliken charge: 290 C 4.000000e+00 -2.954990e-03 Mulliken charge: 291 C 4.000000e+00 2.688062e-03 Mulliken charge: 292 C 4.000000e+00 -2.588502e-03 Mulliken charge: 293 C 4.000000e+00 1.789925e-03 Mulliken charge: 294 C 4.000000e+00 -4.643997e-03 Mulliken charge: 295 C 4.000000e+00 4.641543e-03 Mulliken charge: 296 C 4.000000e+00 -5.048784e-03 Mulliken charge: 297 C 4.000000e+00 -8.154636e-03 Mulliken charge: 298 C 4.000000e+00 -1.314461e-02 Mulliken charge: 299 C 4.000000e+00 -8.347491e-02 Mulliken charge: 300 C 4.000000e+00 2.673810e-03 Mulliken charge: 301 C 4.000000e+00 -2.686076e-03 Mulliken charge: 302 C 4.000000e+00 -9.410762e-05 Mulliken charge: 303 C 4.000000e+00 -2.430101e-03 Mulliken charge: 304 C 4.000000e+00 1.013345e-04 Mulliken charge: 305 C 4.000000e+00 -2.700099e-03 Mulliken charge: 306 C 4.000000e+00 1.101217e-03 Mulliken charge: 307 C 4.000000e+00 -2.580842e-03 Mulliken charge: 308 C 4.000000e+00 2.520466e-03 Mulliken charge: 309 C 4.000000e+00 -2.344373e-03 Mulliken charge: 310 C 4.000000e+00 1.119107e-03 Mulliken charge: 311 C 4.000000e+00 -3.742062e-03 Mulliken charge: 312 C 4.000000e+00 7.137751e-04 Mulliken charge: 313 C 4.000000e+00 -2.170876e-03 Mulliken charge: 314 C 4.000000e+00 1.468049e-03 Mulliken charge: 315 C 4.000000e+00 -1.356881e-02 Mulliken charge: 316 C 4.000000e+00 -4.802667e-03 Mulliken charge: 317 C 4.000000e+00 -9.078630e-02 Mulliken charge: 318 C 4.000000e+00 2.639987e-03 Mulliken charge: 319 C 4.000000e+00 -4.238898e-03 Mulliken charge: 320 C 4.000000e+00 5.702100e-04 Mulliken charge: 321 C 4.000000e+00 -2.900753e-03 Mulliken charge: 322 C 4.000000e+00 1.950250e-03 Mulliken charge: 323 C 4.000000e+00 -2.323724e-03 Mulliken charge: 324 C 4.000000e+00 6.282634e-04 Mulliken charge: 325 C 4.000000e+00 -3.740329e-03 Mulliken charge: 326 C 4.000000e+00 8.987190e-04 Mulliken charge: 327 C 4.000000e+00 -4.054229e-03 Mulliken charge: 328 C 4.000000e+00 4.596508e-03 Mulliken charge: 329 C 4.000000e+00 -4.749068e-03 Mulliken charge: 330 C 4.000000e+00 -8.059961e-03 Mulliken charge: 331 C 4.000000e+00 -1.247514e-02 Mulliken charge: 332 C 4.000000e+00 -8.491644e-02 Mulliken charge: 333 C 4.000000e+00 4.701457e-03 Mulliken charge: 334 C 4.000000e+00 -3.043250e-03 Mulliken charge: 335 C 4.000000e+00 -3.792237e-04 Mulliken charge: 336 C 4.000000e+00 -4.532486e-03 Mulliken charge: 337 C 4.000000e+00 1.433543e-03 Mulliken charge: 338 C 4.000000e+00 -3.810050e-03 Mulliken charge: 339 C 4.000000e+00 4.673251e-03 Mulliken charge: 340 C 4.000000e+00 -1.814634e-03 Mulliken charge: 341 C 4.000000e+00 4.444114e-04 Mulliken charge: 342 C 4.000000e+00 -1.313341e-02 Mulliken charge: 343 C 4.000000e+00 -5.190290e-03 Mulliken charge: 344 C 4.000000e+00 -9.059999e-02 Mulliken charge: 345 C 4.000000e+00 6.609203e-04 Mulliken charge: 346 C 4.000000e+00 -6.761696e-03 Mulliken charge: 347 C 4.000000e+00 3.789528e-03 Mulliken charge: 348 C 4.000000e+00 -2.492418e-03 Mulliken charge: 349 C 4.000000e+00 1.664736e-04 Mulliken charge: 350 C 4.000000e+00 -5.080194e-03 Mulliken charge: 351 C 4.000000e+00 -7.600459e-03 Mulliken charge: 352 C 4.000000e+00 -1.298186e-02 Mulliken charge: 353 C 4.000000e+00 -8.499551e-02 Mulliken charge: 354 C 4.000000e+00 -8.174509e-04 Mulliken charge: 355 C 4.000000e+00 -7.282438e-03 Mulliken charge: 356 C 4.000000e+00 -6.231797e-03 Mulliken charge: 357 C 4.000000e+00 -1.358537e-02 Mulliken charge: 358 C 4.000000e+00 -5.008266e-03 Mulliken charge: 359 C 4.000000e+00 -9.073288e-02 Mulliken charge: 360 C 4.000000e+00 -2.756979e-03 Mulliken charge: 361 C 4.000000e+00 -9.216271e-02 Mulliken charge: 362 C 4.000000e+00 -1.453133e-02 Mulliken charge: 363 C 4.000000e+00 -8.507865e-02 Mulliken charge: 364 C 4.000000e+00 -8.057622e-02 Mulliken charge: 365 C 4.000000e+00 -8.030333e-02 Mulliken charge: 366 H 1.000000e+00 1.150960e-01 Mulliken charge: 367 H 1.000000e+00 1.156842e-01 Mulliken charge: 368 H 1.000000e+00 1.151492e-01 Mulliken charge: 369 H 1.000000e+00 1.154565e-01 Mulliken charge: 370 H 1.000000e+00 1.149853e-01 Mulliken charge: 371 H 1.000000e+00 1.152400e-01 Mulliken charge: 372 H 1.000000e+00 1.148152e-01 Mulliken charge: 373 H 1.000000e+00 1.155990e-01 Mulliken charge: 374 H 1.000000e+00 1.148636e-01 Mulliken charge: 375 H 1.000000e+00 1.158986e-01 Mulliken charge: 376 H 1.000000e+00 1.159762e-01 Mulliken charge: 377 H 1.000000e+00 1.155317e-01 Mulliken charge: 378 H 1.000000e+00 1.148819e-01 Mulliken charge: 379 H 1.000000e+00 1.152294e-01 Mulliken charge: 380 H 1.000000e+00 1.147543e-01 Mulliken charge: 381 H 1.000000e+00 1.154960e-01 Mulliken charge: 382 H 1.000000e+00 1.149361e-01 Mulliken charge: 383 H 1.000000e+00 1.157201e-01 Mulliken charge: 384 H 1.000000e+00 1.150658e-01 Mulliken charge: 385 H 1.000000e+00 1.151661e-01 Mulliken charge: 386 H 1.000000e+00 1.134786e-01 Mulliken charge: 387 H 1.000000e+00 1.135137e-01 Mulliken charge: 388 C 4.000000e+00 -1.990834e-01 Mulliken charge: 389 C 4.000000e+00 -1.174468e-01 Mulliken charge: 390 C 4.000000e+00 -1.150313e-01 Mulliken charge: 391 C 4.000000e+00 -2.037877e-01 Mulliken charge: 392 S 6.000000e+00 3.614451e-01 Mulliken charge: 393 H 1.000000e+00 1.362803e-01 Mulliken charge: 394 H 1.000000e+00 1.369973e-01 Mulliken charge: 395 C 4.000000e+00 -3.171074e-01 Mulliken charge: 396 C 4.000000e+00 -1.186019e-01 Mulliken charge: 397 C 4.000000e+00 -1.206179e-01 Mulliken charge: 398 C 4.000000e+00 -2.099212e-01 Mulliken charge: 399 S 6.000000e+00 3.575769e-01 Mulliken charge: 400 H 1.000000e+00 1.507659e-01 Mulliken charge: 401 H 1.000000e+00 1.282506e-01 Mulliken charge: 402 H 1.000000e+00 1.355533e-01 Mulliken charge: 403 C 4.000000e+00 -2.017425e-01 Mulliken charge: 404 C 4.000000e+00 -1.155490e-01 Mulliken charge: 405 C 4.000000e+00 -1.163341e-01 Mulliken charge: 406 C 4.000000e+00 -2.016192e-01 Mulliken charge: 407 S 6.000000e+00 3.614259e-01 Mulliken charge: 408 H 1.000000e+00 1.361675e-01 Mulliken charge: 409 H 1.000000e+00 1.372811e-01 Mulliken charge: 410 C 4.000000e+00 -1.948039e-01 Mulliken charge: 411 C 4.000000e+00 -1.204366e-01 Mulliken charge: 412 C 4.000000e+00 -1.130276e-01 Mulliken charge: 413 C 4.000000e+00 -2.070472e-01 Mulliken charge: 414 S 6.000000e+00 3.596687e-01 Mulliken charge: 415 H 1.000000e+00 1.376729e-01 Mulliken charge: 416 H 1.000000e+00 1.354336e-01 Mulliken charge: 417 C 4.000000e+00 -1.999202e-01 Mulliken charge: 418 C 4.000000e+00 -1.173484e-01 Mulliken charge: 419 C 4.000000e+00 -1.147308e-01 Mulliken charge: 420 C 4.000000e+00 -2.029486e-01 Mulliken charge: 421 S 6.000000e+00 3.609817e-01 Mulliken charge: 422 H 1.000000e+00 1.375045e-01 Mulliken charge: 423 H 1.000000e+00 1.360443e-01 Mulliken charge: 424 C 4.000000e+00 -2.015415e-01 Mulliken charge: 425 C 4.000000e+00 -1.163611e-01 Mulliken charge: 426 C 4.000000e+00 -1.156756e-01 Mulliken charge: 427 C 4.000000e+00 -2.018247e-01 Mulliken charge: 428 S 6.000000e+00 3.619635e-01 Mulliken charge: 429 H 1.000000e+00 1.372785e-01 Mulliken charge: 430 H 1.000000e+00 1.362637e-01 Mulliken charge: 431 S 6.000000e+00 3.565472e-01 Mulliken charge: 432 C 4.000000e+00 -3.172527e-01 Mulliken charge: 433 C 4.000000e+00 -1.185307e-01 Mulliken charge: 434 C 4.000000e+00 -2.095881e-01 Mulliken charge: 435 C 4.000000e+00 -1.200632e-01 Mulliken charge: 436 C 4.000000e+00 -1.207369e-01 Mulliken charge: 437 C 4.000000e+00 -1.950336e-01 Mulliken charge: 438 C 4.000000e+00 -1.134473e-01 Mulliken charge: 439 H 1.000000e+00 1.377309e-01 Mulliken charge: 440 H 1.000000e+00 1.283728e-01 Mulliken charge: 441 S 6.000000e+00 3.593326e-01 Mulliken charge: 442 C 4.000000e+00 -2.063086e-01 Mulliken charge: 443 H 1.000000e+00 1.354861e-01 Mulliken charge: 444 H 1.000000e+00 1.357967e-01 Mulliken charge: 445 S 6.000000e+00 3.616687e-01 Mulliken charge: 446 C 4.000000e+00 -1.996059e-01 Mulliken charge: 447 C 4.000000e+00 -1.172893e-01 Mulliken charge: 448 C 4.000000e+00 -2.034529e-01 Mulliken charge: 449 C 4.000000e+00 -1.173003e-01 Mulliken charge: 450 C 4.000000e+00 -1.155855e-01 Mulliken charge: 451 C 4.000000e+00 -2.000628e-01 Mulliken charge: 452 C 4.000000e+00 -1.147888e-01 Mulliken charge: 453 H 1.000000e+00 1.373556e-01 Mulliken charge: 454 H 1.000000e+00 1.363433e-01 Mulliken charge: 455 S 6.000000e+00 3.616758e-01 Mulliken charge: 456 C 4.000000e+00 -2.032157e-01 Mulliken charge: 457 H 1.000000e+00 1.361124e-01 Mulliken charge: 458 H 1.000000e+00 1.370074e-01 Mulliken charge: 459 H 1.000000e+00 1.509865e-01 ====== Optimization Logs ====== Energy difference: -8.715558e-03 [a.u.] Max gradient: 1.286959e-02 [a.u.] Rms gradient: 2.575516e-03 [a.u.] ========== START: Conjugate gradient step 5 Error in wrappers::Lapack::Dsysv: info != 0 info=2 Summary for memory usage: Max Heap: 900.195696[MB]. Current Heap(Leaked): 0.000000[MB]. >>>>> The MolDS finished abnormally.............. <<<<< >>>>> CPU time: 31478.2[s]. <<<<< >>>>> Elapsed time: 7031[s]. <<<<< >>>>> Elapsed time(OMP): 7031.55[s]. <<<<< >>>>> See you. <<<<< From mikiya.fujii ＠ gmail.com Tue Jun 12 04:08:24 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Tue, 12 Jun 2012 04:08:24 +0900 Subject: [Molds-dev] Dsysv enconters error In-Reply-To: <20120611105326.GA6344@student7.tcl.t.u-tokyo.ac.jp> References: <20120611105326.GA6344@student7.tcl.t.u-tokyo.ac.jp> Message-ID: Dear ktns I have not resolved this error yet. But, I noticed extremely strange behavior of the convergence sequence of the SCF in your output. The convergence sequence does not decrease monotonically. So, pease use below SCF-condition. This condition is faster and more stable than the condition you wrote. SCF max_iter 200 rms_density 1e-6 damping_thresh 1 damping_weight 0.9 diis_start_error 0.001 diis_end_error 0.0 diis_num_error_vect 5 SCF_END Indeed, I told you the SCF-condition you wrote in your mail. This is my mistake. I apologize for this. Mikiya 2012/6/11 Katsuhiko Nishimra : > Dear project members, > > The mailing list system eliminated attached files from previous message, > so I resend the files. > > 2012/6/11 Katsuhiko Nishimra : >> Dear project members, >> >> I encountered an error in wrappers::Lapack::Dsysv. >> Attached files are the input file invoking the error and the output >> file. >> >> -- >> Katsuhiko Nishimra >> >> ktns.87 ＠ gmail.com > -------------- next part -------------- > THEORY > ? pm3-d > THEORY_END > > MEMORY > ? limit_heap 20000 > MEMORY_END > > SCF > ? max_iter 200 > ? rms_density 1e-6 > ? damping_thresh 0.001 > ? damping_weight 0.95 > ? diis_start_error 0.001 > ? diis_end_error ? 0.0 > ? diis_num_error_vect 5 > SCF_END > > OPTIMIZATION > ? method conjugate_gradient > ? total_steps 10000 > ? electronic_state 0 > ? max_gradient 0.00045 > ? rms_gradient 0.00030 > ? dt 50 > OPTIMIZATION_END > > GEOMETRY > C ? ? ? ? ?0.54011 ? ? ? ?3.76372 ? ? ? 20.27863 > C ? ? ? ? ?3.65918 ? ? ? ?0.97866 ? ? ? 20.06359 > C ? ? ? ? ?3.06085 ? ? ? ?2.19840 ? ? ? 20.13443 > C ? ? ? ? ?2.43512 ? ? ? ?2.75750 ? ? ? 18.96850 > C ? ? ? ? ?1.21682 ? ? ? ?3.48598 ? ? ? 19.03504 > C ? ? ? ? ?0.48452 ? ? ? ?3.66984 ? ? ? 17.84537 > C ? ? ? ? ?2.38196 ? ? ? -2.99909 ? ? ? 19.83147 > C ? ? ? ? ?3.25405 ? ? ? -1.95376 ? ? ? 19.90715 > C ? ? ? ? ?3.51488 ? ? ? -1.15547 ? ? ? 18.74641 > C ? ? ? ? ?3.68119 ? ? ? ?0.26131 ? ? ? 18.82004 > C ? ? ? ? ?3.52819 ? ? ? ?1.01246 ? ? ? 17.63966 > C ? ? ? ? ?2.87408 ? ? ? ?2.28586 ? ? ? 17.71175 > C ? ? ? ? ?2.33953 ? ? ? ?2.83531 ? ? ? 16.51139 > C ? ? ? ? ?1.11460 ? ? ? ?3.51648 ? ? ? 16.57782 > C ? ? ? ? ?0.35480 ? ? ? ?3.69917 ? ? ? 15.37406 > C ? ? ? ? -1.77174 ? ? ? -3.50368 ? ? ? 19.58611 > C ? ? ? ? -0.45244 ? ? ? -3.84949 ? ? ? 19.66512 > C ? ? ? ? ?0.38248 ? ? ? -3.75202 ? ? ? 18.50922 > C ? ? ? ? ?1.74458 ? ? ? -3.31271 ? ? ? 18.58818 > C ? ? ? ? ?2.36429 ? ? ? -2.85471 ? ? ? 17.41152 > C ? ? ? ? ?3.25568 ? ? ? -1.73763 ? ? ? 17.48995 > C ? ? ? ? ?3.53618 ? ? ? -1.01468 ? ? ? 16.28990 > C ? ? ? ? ?3.64952 ? ? ? ?0.38016 ? ? ? 16.36413 > C ? ? ? ? ?3.50937 ? ? ? ?1.15067 ? ? ? 15.16341 > C ? ? ? ? ?2.81928 ? ? ? ?2.38690 ? ? ? 15.23405 > C ? ? ? ? ?2.27489 ? ? ? ?2.93596 ? ? ? 14.05053 > C ? ? ? ? ?1.00239 ? ? ? ?3.58930 ? ? ? 14.11649 > C ? ? ? ? ?0.24162 ? ? ? ?3.72207 ? ? ? 12.92744 > C ? ? ? ? -4.00309 ? ? ? ?0.03409 ? ? ? 19.34597 > C ? ? ? ? -3.75905 ? ? ? -1.31204 ? ? ? 19.41888 > C ? ? ? ? -3.30627 ? ? ? -2.01542 ? ? ? 18.26574 > C ? ? ? ? -2.32343 ? ? ? -3.06203 ? ? ? 18.34458 > C ? ? ? ? -1.63761 ? ? ? -3.41747 ? ? ? 17.16987 > C ? ? ? ? -0.25056 ? ? ? -3.75250 ? ? ? 17.25170 > C ? ? ? ? ?0.52807 ? ? ? -3.70215 ? ? ? 16.05145 > C ? ? ? ? ?1.84255 ? ? ? -3.22373 ? ? ? 16.13084 > C ? ? ? ? ?2.49036 ? ? ? -2.77667 ? ? ? 14.93559 > C ? ? ? ? ?3.33271 ? ? ? -1.63344 ? ? ? 15.01266 > C ? ? ? ? ?3.60592 ? ? ? -0.90644 ? ? ? 13.83398 > C ? ? ? ? ?3.67362 ? ? ? ?0.52097 ? ? ? 13.90692 > C ? ? ? ? ?3.47344 ? ? ? ?1.27310 ? ? ? 12.71620 > C ? ? ? ? ?2.74631 ? ? ? ?2.48166 ? ? ? 12.78673 > C ? ? ? ? ?2.16984 ? ? ? ?3.00920 ? ? ? 11.58644 > C ? ? ? ? ?0.89268 ? ? ? ?3.61307 ? ? ? 11.65405 > C ? ? ? ? ?0.12998 ? ? ? ?3.74142 ? ? ? 10.46360 > C ? ? ? ? -1.57691 ? ? ? ?3.41613 ? ? ? 19.15775 > C ? ? ? ? -2.76061 ? ? ? ?2.67954 ? ? ? 19.21987 > C ? ? ? ? -3.25269 ? ? ? ?2.05727 ? ? ? 18.05911 > C ? ? ? ? -3.82217 ? ? ? ?0.72735 ? ? ? 18.11545 > C ? ? ? ? -3.84163 ? ? ? -0.03392 ? ? ? 16.93534 > C ? ? ? ? -3.56117 ? ? ? -1.43056 ? ? ? 17.00999 > C ? ? ? ? -3.18037 ? ? ? -2.10973 ? ? ? 15.80630 > C ? ? ? ? -2.18938 ? ? ? -3.09808 ? ? ? 15.88555 > C ? ? ? ? -1.50870 ? ? ? -3.49277 ? ? ? 14.69414 > C ? ? ? ? -0.11361 ? ? ? -3.77653 ? ? ? 14.77447 > C ? ? ? ? ?0.66358 ? ? ? -3.71264 ? ? ? 13.59927 > C ? ? ? ? ?1.98764 ? ? ? -3.18016 ? ? ? 13.67817 > C ? ? ? ? ?2.59297 ? ? ? -2.68094 ? ? ? 12.48758 > C ? ? ? ? ?3.38936 ? ? ? -1.51971 ? ? ? 12.56446 > C ? ? ? ? ?3.63596 ? ? ? -0.77353 ? ? ? 11.36826 > C ? ? ? ? ?3.65218 ? ? ? ?0.64217 ? ? ? 11.44160 > C ? ? ? ? ?3.44849 ? ? ? ?1.39149 ? ? ? 10.25609 > C ? ? ? ? ?2.67182 ? ? ? ?2.58814 ? ? ? 10.32550 > C ? ? ? ? ?2.07871 ? ? ? ?3.08510 ? ? ? ?9.13617 > C ? ? ? ? ?0.77946 ? ? ? ?3.64919 ? ? ? ?9.20364 > C ? ? ? ? ?0.00750 ? ? ? ?3.73778 ? ? ? ?8.00443 > C ? ? ? ? -0.94660 ? ? ? ?3.60999 ? ? ? 17.90271 > C ? ? ? ? -1.66986 ? ? ? ?3.35440 ? ? ? 16.71756 > C ? ? ? ? -2.81906 ? ? ? ?2.53673 ? ? ? 16.79369 > C ? ? ? ? -3.28870 ? ? ? ?1.92512 ? ? ? 15.58231 > C ? ? ? ? -3.77725 ? ? ? ?0.60972 ? ? ? 15.65062 > C ? ? ? ? -3.84371 ? ? ? -0.16489 ? ? ? 14.46063 > C ? ? ? ? -3.51422 ? ? ? -1.55457 ? ? ? 14.53402 > C ? ? ? ? -3.11917 ? ? ? -2.22400 ? ? ? 13.35785 > C ? ? ? ? -2.08006 ? ? ? -3.19861 ? ? ? 13.43625 > C ? ? ? ? -1.36788 ? ? ? -3.53485 ? ? ? 12.24436 > C ? ? ? ? ?0.01949 ? ? ? -3.76974 ? ? ? 12.32474 > C ? ? ? ? ?0.80343 ? ? ? -3.68124 ? ? ? 11.13273 > C ? ? ? ? ?2.09978 ? ? ? -3.10458 ? ? ? 11.21168 > C ? ? ? ? ?2.69703 ? ? ? -2.60216 ? ? ? 10.03083 > C ? ? ? ? ?3.46188 ? ? ? -1.39879 ? ? ? 10.10682 > C ? ? ? ? ?3.66717 ? ? ? -0.64623 ? ? ? ?8.91847 > C ? ? ? ? ?3.63654 ? ? ? ?0.76706 ? ? ? ?8.99172 > C ? ? ? ? ?3.39833 ? ? ? ?1.51150 ? ? ? ?7.79528 > C ? ? ? ? ?2.58902 ? ? ? ?2.67047 ? ? ? ?7.86520 > C ? ? ? ? ?1.98733 ? ? ? ?3.15986 ? ? ? ?6.67389 > C ? ? ? ? ?0.66321 ? ? ? ?3.68121 ? ? ? ?6.74067 > C ? ? ? ? -0.10615 ? ? ? ?3.74370 ? ? ? ?5.55047 > C ? ? ? ? -1.05163 ? ? ? ?3.59069 ? ? ? 15.43966 > C ? ? ? ? -1.77868 ? ? ? ?3.33672 ? ? ? 14.25169 > C ? ? ? ? -2.91163 ? ? ? ?2.46317 ? ? ? 14.31877 > C ? ? ? ? -3.34857 ? ? ? ?1.82895 ? ? ? 13.13405 > C ? ? ? ? -3.80179 ? ? ? ?0.48328 ? ? ? 13.20361 > C ? ? ? ? -3.80762 ? ? ? -0.30019 ? ? ? 12.00623 > C ? ? ? ? -3.43881 ? ? ? -1.65866 ? ? ? 12.08161 > C ? ? ? ? -3.02684 ? ? ? -2.32769 ? ? ? 10.89120 > C ? ? ? ? -1.95638 ? ? ? -3.26379 ? ? ? 10.96960 > C ? ? ? ? -1.24511 ? ? ? -3.58711 ? ? ? ?9.79056 > C ? ? ? ? ?0.16658 ? ? ? -3.77746 ? ? ? ?9.87020 > C ? ? ? ? ?0.94038 ? ? ? -3.64501 ? ? ? ?8.68218 > C ? ? ? ? ?2.21020 ? ? ? -3.02841 ? ? ? ?8.76127 > C ? ? ? ? ?2.79248 ? ? ? -2.49939 ? ? ? ?7.56871 > C ? ? ? ? ?3.50876 ? ? ? -1.27876 ? ? ? ?7.64505 > C ? ? ? ? ?3.70325 ? ? ? -0.52325 ? ? ? ?6.45880 > C ? ? ? ? ?3.62305 ? ? ? ?0.89790 ? ? ? ?6.53132 > C ? ? ? ? ?3.35822 ? ? ? ?1.62771 ? ? ? ?5.34271 > C ? ? ? ? ?2.50839 ? ? ? ?2.76297 ? ? ? ?5.41218 > C ? ? ? ? ?1.88298 ? ? ? ?3.22399 ? ? ? ?4.21633 > C ? ? ? ? ?0.55045 ? ? ? ?3.69734 ? ? ? ?4.28346 > C ? ? ? ? -0.22361 ? ? ? ?3.73912 ? ? ? ?3.08876 > C ? ? ? ? -1.16500 ? ? ? ?3.57154 ? ? ? 12.99367 > C ? ? ? ? -1.88026 ? ? ? ?3.26408 ? ? ? 11.79174 > C ? ? ? ? -2.96498 ? ? ? ?2.36360 ? ? ? 11.85970 > C ? ? ? ? -3.39779 ? ? ? ?1.71885 ? ? ? 10.66742 > C ? ? ? ? -3.80360 ? ? ? ?0.35295 ? ? ? 10.73736 > C ? ? ? ? -3.79138 ? ? ? -0.42306 ? ? ? ?9.55461 > C ? ? ? ? -3.37370 ? ? ? -1.78271 ? ? ? ?9.62980 > C ? ? ? ? -2.92469 ? ? ? -2.42600 ? ? ? ?8.43886 > C ? ? ? ? -1.83299 ? ? ? -3.31940 ? ? ? ?8.51785 > C ? ? ? ? -1.10653 ? ? ? -3.62385 ? ? ? ?7.32744 > C ? ? ? ? ?0.30385 ? ? ? -3.76388 ? ? ? ?7.40726 > C ? ? ? ? ?1.07365 ? ? ? -3.61915 ? ? ? ?6.22459 > C ? ? ? ? ?2.33140 ? ? ? -2.95336 ? ? ? ?6.30313 > C ? ? ? ? ?2.88648 ? ? ? -2.40192 ? ? ? ?5.11671 > C ? ? ? ? ?3.56164 ? ? ? -1.15711 ? ? ? ?5.19297 > C ? ? ? ? ?3.72329 ? ? ? -0.39106 ? ? ? ?4.00060 > C ? ? ? ? ?3.59540 ? ? ? ?1.01757 ? ? ? ?4.07336 > C ? ? ? ? ?3.31285 ? ? ? ?1.74298 ? ? ? ?2.88212 > C ? ? ? ? ?2.42315 ? ? ? ?2.84972 ? ? ? ?2.95111 > C ? ? ? ? ?1.78691 ? ? ? ?3.29025 ? ? ? ?1.76003 > C ? ? ? ? ?0.43295 ? ? ? ?3.72003 ? ? ? ?1.82673 > C ? ? ? ? -0.34099 ? ? ? ?3.72791 ? ? ? ?0.63279 > C ? ? ? ? -1.28213 ? ? ? ?3.53937 ? ? ? 10.52904 > C ? ? ? ? -1.97855 ? ? ? ?3.20886 ? ? ? ?9.34082 > C ? ? ? ? -3.03895 ? ? ? ?2.26508 ? ? ? ?9.40848 > C ? ? ? ? -3.43498 ? ? ? ?1.59465 ? ? ? ?8.21160 > C ? ? ? ? -3.79075 ? ? ? ?0.22923 ? ? ? ?8.28303 > C ? ? ? ? -3.76074 ? ? ? -0.55210 ? ? ? ?7.09109 > C ? ? ? ? -3.29692 ? ? ? -1.89389 ? ? ? ?7.16646 > C ? ? ? ? -2.83769 ? ? ? -2.52564 ? ? ? ?5.98324 > C ? ? ? ? -1.70711 ? ? ? -3.38883 ? ? ? ?6.06176 > C ? ? ? ? -0.96980 ? ? ? -3.65719 ? ? ? ?4.87500 > C ? ? ? ? ?0.44178 ? ? ? -3.74988 ? ? ? ?4.95495 > C ? ? ? ? ?1.20891 ? ? ? -3.57362 ? ? ? ?3.76535 > C ? ? ? ? ?2.43575 ? ? ? -2.86853 ? ? ? ?3.84420 > C ? ? ? ? ?2.97919 ? ? ? -2.30398 ? ? ? ?2.65746 > C ? ? ? ? ?3.61249 ? ? ? -1.03258 ? ? ? ?2.73338 > C ? ? ? ? ?3.74827 ? ? ? -0.26498 ? ? ? ?1.54576 > C ? ? ? ? ?3.57227 ? ? ? ?1.14362 ? ? ? ?1.61811 > C ? ? ? ? ?3.25883 ? ? ? ?1.85561 ? ? ? ?0.42614 > C ? ? ? ? ?2.33495 ? ? ? ?2.92861 ? ? ? ?0.49503 > C ? ? ? ? ?1.68179 ? ? ? ?3.34829 ? ? ? -0.69949 > C ? ? ? ? ?0.31761 ? ? ? ?3.73000 ? ? ? -0.63278 > C ? ? ? ? -0.45625 ? ? ? ?3.71721 ? ? ? -1.82672 > C ? ? ? ? -1.38272 ? ? ? ?3.48983 ? ? ? ?8.07100 > C ? ? ? ? -2.07644 ? ? ? ?3.14388 ? ? ? ?6.87705 > C ? ? ? ? -3.10389 ? ? ? ?2.16106 ? ? ? ?6.94464 > C ? ? ? ? -3.48027 ? ? ? ?1.48422 ? ? ? ?5.75704 > C ? ? ? ? -3.79175 ? ? ? ?0.09727 ? ? ? ?5.82843 > C ? ? ? ? -3.72325 ? ? ? -0.68041 ? ? ? ?4.63746 > C ? ? ? ? -3.21721 ? ? ? -2.00070 ? ? ? ?4.71332 > C ? ? ? ? -2.73382 ? ? ? -2.61955 ? ? ? ?3.52316 > C ? ? ? ? -1.57928 ? ? ? -3.43966 ? ? ? ?3.60191 > C ? ? ? ? -0.83630 ? ? ? -3.69161 ? ? ? ?2.41676 > C ? ? ? ? ?0.58365 ? ? ? -3.73564 ? ? ? ?2.49642 > C ? ? ? ? ?1.34071 ? ? ? -3.53219 ? ? ? ?1.31112 > C ? ? ? ? ?2.54578 ? ? ? -2.78415 ? ? ? ?1.38987 > C ? ? ? ? ?3.06502 ? ? ? -2.19648 ? ? ? ?0.20140 > C ? ? ? ? ?3.65256 ? ? ? -0.90896 ? ? ? ?0.27743 > C ? ? ? ? ?3.76453 ? ? ? -0.13510 ? ? ? -0.91325 > C ? ? ? ? ?3.54045 ? ? ? ?1.26410 ? ? ? -0.84109 > C ? ? ? ? ?3.20869 ? ? ? ?1.96660 ? ? ? -2.03231 > C ? ? ? ? ?2.24498 ? ? ? ?3.01088 ? ? ? -1.96391 > C ? ? ? ? ?1.57899 ? ? ? ?3.40452 ? ? ? -3.15517 > C ? ? ? ? ?0.20017 ? ? ? ?3.74045 ? ? ? -3.08875 > C ? ? ? ? -0.57361 ? ? ? ?3.69377 ? ? ? -4.28345 > C ? ? ? ? -1.49490 ? ? ? ?3.44722 ? ? ? ?5.61683 > C ? ? ? ? -2.17058 ? ? ? ?3.06630 ? ? ? ?4.42108 > C ? ? ? ? -3.15841 ? ? ? ?2.05468 ? ? ? ?4.48948 > C ? ? ? ? -3.51584 ? ? ? ?1.36286 ? ? ? ?3.29596 > C ? ? ? ? -3.77814 ? ? ? -0.03042 ? ? ? ?3.36776 > C ? ? ? ? -3.69176 ? ? ? -0.80516 ? ? ? ?2.18011 > C ? ? ? ? -3.13818 ? ? ? -2.11380 ? ? ? ?2.25582 > C ? ? ? ? -2.63262 ? ? ? -2.71114 ? ? ? ?1.06901 > C ? ? ? ? -1.45006 ? ? ? -3.49269 ? ? ? ?1.14777 > C ? ? ? ? -0.69582 ? ? ? -3.71423 ? ? ? -0.03993 > C ? ? ? ? ?0.71910 ? ? ? -3.70971 ? ? ? ?0.03992 > C ? ? ? ? ?1.47193 ? ? ? -3.48343 ? ? ? -1.14777 > C ? ? ? ? ?2.64965 ? ? ? -2.69458 ? ? ? -1.06902 > C ? ? ? ? ?3.15148 ? ? ? -2.09410 ? ? ? -2.25582 > C ? ? ? ? ?3.69684 ? ? ? -0.78202 ? ? ? -2.18011 > C ? ? ? ? ?3.77829 ? ? ? -0.00674 ? ? ? -3.36776 > C ? ? ? ? ?3.50712 ? ? ? ?1.38484 ? ? ? -3.29596 > C ? ? ? ? ?3.14537 ? ? ? ?2.07442 ? ? ? -4.48947 > C ? ? ? ? ?2.15132 ? ? ? ?3.07993 ? ? ? -4.42106 > C ? ? ? ? ?1.47327 ? ? ? ?3.45663 ? ? ? -5.61681 > C ? ? ? ? ?0.08268 ? ? ? ?3.74429 ? ? ? -5.55046 > C ? ? ? ? -0.03093 ? ? ? ?3.73764 ? ? ? -8.00441 > C ? ? ? ? -0.15343 ? ? ? ?3.74052 ? ? ?-10.46358 > C ? ? ? ? -0.26494 ? ? ? ?3.72048 ? ? ?-12.92741 > C ? ? ? ? -0.37795 ? ? ? ?3.69696 ? ? ?-15.37401 > C ? ? ? ? -0.50741 ? ? ? ?3.66680 ? ? ?-17.84535 > C ? ? ? ? -1.60029 ? ? ? ?3.39446 ? ? ? ?3.15518 > C ? ? ? ? -2.26381 ? ? ? ?2.99668 ? ? ? ?1.96392 > C ? ? ? ? -3.22106 ? ? ? ?1.94648 ? ? ? ?2.03233 > C ? ? ? ? -3.54841 ? ? ? ?1.24191 ? ? ? ?0.84109 > C ? ? ? ? -3.76355 ? ? ? -0.15868 ? ? ? ?0.91326 > C ? ? ? ? -3.64669 ? ? ? -0.93181 ? ? ? -0.27743 > C ? ? ? ? -3.05109 ? ? ? -2.21563 ? ? ? -0.20140 > C ? ? ? ? -2.52822 ? ? ? -2.80006 ? ? ? -1.38986 > C ? ? ? ? -1.31853 ? ? ? -3.54062 ? ? ? -1.31112 > C ? ? ? ? -0.56021 ? ? ? -3.73928 ? ? ? -2.49642 > C ? ? ? ? ?0.85943 ? ? ? -3.68619 ? ? ? -2.41676 > C ? ? ? ? ?1.60081 ? ? ? -3.42956 ? ? ? -3.60191 > C ? ? ? ? ?2.75028 ? ? ? -2.60235 ? ? ? -3.52317 > C ? ? ? ? ?3.22981 ? ? ? -1.98051 ? ? ? -4.71333 > C ? ? ? ? ?3.72753 ? ? ? -0.65706 ? ? ? -4.63746 > C ? ? ? ? ?3.79109 ? ? ? ?0.12104 ? ? ? -5.82843 > C ? ? ? ? ?3.47080 ? ? ? ?1.50599 ? ? ? -5.75704 > C ? ? ? ? ?3.09019 ? ? ? ?2.18047 ? ? ? -6.94464 > C ? ? ? ? ?2.05671 ? ? ? ?3.15693 ? ? ? -6.87704 > C ? ? ? ? ?1.36083 ? ? ? ?3.49854 ? ? ? -8.07098 > C ? ? ? ? ?1.95841 ? ? ? ?3.22132 ? ? ? -9.34080 > C ? ? ? ? ?1.25993 ? ? ? ?3.54747 ? ? ?-10.52901 > C ? ? ? ? ?1.85978 ? ? ? ?3.27596 ? ? ?-11.79171 > C ? ? ? ? ?1.14260 ? ? ? ?3.57896 ? ? ?-12.99362 > C ? ? ? ? ?1.75778 ? ? ? ?3.34806 ? ? ?-14.25165 > C ? ? ? ? ?1.02916 ? ? ? ?3.59753 ? ? ?-15.43958 > C ? ? ? ? ?1.64890 ? ? ? ?3.36521 ? ? ?-16.71747 > C ? ? ? ? ?0.92410 ? ? ? ?3.61632 ? ? ?-17.90265 > C ? ? ? ? ?1.55570 ? ? ? ?3.42669 ? ? ?-19.15761 > C ? ? ? ? -1.70272 ? ? ? ?3.33758 ? ? ? ?0.69950 > C ? ? ? ? -2.35327 ? ? ? ?2.91385 ? ? ? -0.49502 > C ? ? ? ? -3.27052 ? ? ? ?1.83518 ? ? ? -0.42613 > C ? ? ? ? -3.57948 ? ? ? ?1.12124 ? ? ? -1.61809 > C ? ? ? ? -3.74648 ? ? ? -0.28845 ? ? ? -1.54575 > C ? ? ? ? -3.60583 ? ? ? -1.05516 ? ? ? -2.73338 > C ? ? ? ? -2.96460 ? ? ? -2.32259 ? ? ? -2.65745 > C ? ? ? ? -2.41768 ? ? ? -2.88375 ? ? ? -3.84420 > C ? ? ? ? -1.18648 ? ? ? -3.58120 ? ? ? -3.76536 > C ? ? ? ? -0.41825 ? ? ? -3.75261 ? ? ? -4.95494 > C ? ? ? ? ?0.99272 ? ? ? -3.65092 ? ? ? -4.87501 > C ? ? ? ? ?1.72832 ? ? ? -3.37792 ? ? ? -6.06177 > C ? ? ? ? ?2.85356 ? ? ? -2.50778 ? ? ? -5.98325 > C ? ? ? ? ?3.30885 ? ? ? -1.87319 ? ? ? -7.16648 > C ? ? ? ? ?3.76420 ? ? ? -0.52851 ? ? ? -7.09111 > C ? ? ? ? ?3.78925 ? ? ? ?0.25300 ? ? ? -8.28304 > C ? ? ? ? ?3.42482 ? ? ? ?1.61614 ? ? ? -8.21160 > C ? ? ? ? ?3.02460 ? ? ? ?2.28410 ? ? ? -9.40847 > C ? ? ? ? ?3.38685 ? ? ? ?1.74013 ? ? ?-10.66742 > C ? ? ? ? ?2.95004 ? ? ? ?2.38220 ? ? ?-11.85969 > C ? ? ? ? ?3.33694 ? ? ? ?1.84996 ? ? ?-13.13404 > C ? ? ? ? ?2.89609 ? ? ? ?2.48150 ? ? ?-14.31875 > C ? ? ? ? ?3.27647 ? ? ? ?1.94583 ? ? ?-15.58231 > C ? ? ? ? ?2.80307 ? ? ? ?2.55463 ? ? ?-16.79365 > C ? ? ? ? ?3.23968 ? ? ? ?2.07798 ? ? ?-18.05914 > C ? ? ? ? ?2.74404 ? ? ? ?2.69751 ? ? ?-19.21982 > C ? ? ? ? -1.80749 ? ? ? ?3.27890 ? ? ? -1.76002 > C ? ? ? ? -2.44098 ? ? ? ?2.83442 ? ? ? -2.95110 > C ? ? ? ? -3.32384 ? ? ? ?1.72222 ? ? ? -2.88211 > C ? ? ? ? -3.60183 ? ? ? ?0.99506 ? ? ? -4.07335 > C ? ? ? ? -3.72070 ? ? ? -0.41436 ? ? ? -4.00059 > C ? ? ? ? -3.55421 ? ? ? -1.17936 ? ? ? -5.19296 > C ? ? ? ? -2.87130 ? ? ? -2.41995 ? ? ? -5.11669 > C ? ? ? ? -2.31281 ? ? ? -2.96793 ? ? ? -6.30311 > C ? ? ? ? -1.05094 ? ? ? -3.62586 ? ? ? -6.22458 > C ? ? ? ? -0.28025 ? ? ? -3.76572 ? ? ? -7.40725 > C ? ? ? ? ?1.12922 ? ? ? -3.61670 ? ? ? -7.32745 > C ? ? ? ? ?1.85375 ? ? ? -3.30770 ? ? ? -8.51786 > C ? ? ? ? ?2.93993 ? ? ? -2.40759 ? ? ? -8.43889 > C ? ? ? ? ?3.38492 ? ? ? -1.76152 ? ? ? -9.62983 > C ? ? ? ? ?3.79400 ? ? ? -0.39927 ? ? ? -9.55464 > C ? ? ? ? ?3.80128 ? ? ? ?0.37681 ? ? ?-10.73739 > C ? ? ? ? ?3.80940 ? ? ? -0.27627 ? ? ?-12.00627 > C ? ? ? ? ?3.79859 ? ? ? ?0.50716 ? ? ?-13.20365 > C ? ? ? ? ?3.84456 ? ? ? -0.14071 ? ? ?-14.46069 > C ? ? ? ? ?3.77318 ? ? ? ?0.63348 ? ? ?-15.65067 > C ? ? ? ? ?3.84143 ? ? ? -0.00972 ? ? ?-16.93542 > C ? ? ? ? ?3.81715 ? ? ? ?0.75147 ? ? ?-18.11553 > C ? ? ? ? ?4.00195 ? ? ? ?0.05942 ? ? ?-19.34609 > C ? ? ? ? -1.90316 ? ? ? ?3.21205 ? ? ? -4.21633 > C ? ? ? ? -2.52569 ? ? ? ?2.74715 ? ? ? -5.41217 > C ? ? ? ? -3.36849 ? ? ? ?1.60668 ? ? ? -5.34270 > C ? ? ? ? -3.62872 ? ? ? ?0.87521 ? ? ? -6.53132 > C ? ? ? ? -3.69982 ? ? ? -0.54641 ? ? ? -6.45878 > C ? ? ? ? -3.50058 ? ? ? -1.30068 ? ? ? -7.64504 > C ? ? ? ? -2.77672 ? ? ? -2.51683 ? ? ? -7.56869 > C ? ? ? ? -2.19117 ? ? ? -3.04224 ? ? ? -8.76125 > C ? ? ? ? -0.91753 ? ? ? -3.65088 ? ? ? -8.68216 > C ? ? ? ? -0.14290 ? ? ? -3.77844 ? ? ? -9.87018 > C ? ? ? ? ?1.26754 ? ? ? -3.57908 ? ? ? -9.79056 > C ? ? ? ? ?1.97677 ? ? ? -3.25131 ? ? ?-10.96961 > C ? ? ? ? ?3.04144 ? ? ? -2.30863 ? ? ?-10.89124 > C ? ? ? ? ?3.44919 ? ? ? -1.63704 ? ? ?-12.08166 > C ? ? ? ? ?3.13305 ? ? ? -2.20433 ? ? ?-13.35791 > C ? ? ? ? ?3.52386 ? ? ? -1.53244 ? ? ?-14.53411 > C ? ? ? ? ?3.19340 ? ? ? -2.08964 ? ? ?-15.80638 > C ? ? ? ? ?3.56977 ? ? ? -1.40804 ? ? ?-17.01012 > C ? ? ? ? ?3.31842 ? ? ? -1.99449 ? ? ?-18.26588 > C ? ? ? ? ?3.76639 ? ? ? -1.28825 ? ? ?-19.41907 > C ? ? ? ? -0.68627 ? ? ? ?3.67691 ? ? ? -6.74065 > C ? ? ? ? -2.00711 ? ? ? ?3.14726 ? ? ? -6.67389 > C ? ? ? ? -2.60575 ? ? ? ?2.65416 ? ? ? -7.86520 > C ? ? ? ? -3.40788 ? ? ? ?1.49021 ? ? ? -7.79528 > C ? ? ? ? -3.64138 ? ? ? ?0.74429 ? ? ? -8.99172 > C ? ? ? ? -3.66297 ? ? ? -0.66917 ? ? ? -8.91846 > C ? ? ? ? -3.45294 ? ? ? -1.42042 ? ? ?-10.10680 > C ? ? ? ? -2.68066 ? ? ? -2.61903 ? ? ?-10.03080 > C ? ? ? ? -2.08031 ? ? ? -3.11776 ? ? ?-11.21165 > C ? ? ? ? -0.78038 ? ? ? -3.68627 ? ? ?-11.13270 > C ? ? ? ? ?0.00411 ? ? ? -3.76981 ? ? ?-12.32470 > C ? ? ? ? ?1.38996 ? ? ? -3.52605 ? ? ?-12.24436 > C ? ? ? ? ?2.09998 ? ? ? -3.18535 ? ? ?-13.43627 > C ? ? ? ? ?1.53046 ? ? ? -3.48311 ? ? ?-14.69414 > C ? ? ? ? ?2.20858 ? ? ? -3.08412 ? ? ?-15.88556 > C ? ? ? ? ?1.65879 ? ? ? -3.40705 ? ? ?-17.16986 > C ? ? ? ? ?2.34221 ? ? ? -3.04732 ? ? ?-18.34458 > C ? ? ? ? ?1.79338 ? ? ? -3.49277 ? ? ?-19.58606 > C ? ? ? ? -0.80232 ? ? ? ?3.64417 ? ? ? -9.20362 > C ? ? ? ? -2.09802 ? ? ? ?3.07195 ? ? ? -9.13616 > C ? ? ? ? -2.68803 ? ? ? ?2.57132 ? ? ?-10.32550 > C ? ? ? ? -3.45726 ? ? ? ?1.36988 ? ? ?-10.25609 > C ? ? ? ? -3.65621 ? ? ? ?0.61929 ? ? ?-11.44161 > C ? ? ? ? -3.63095 ? ? ? -0.79628 ? ? ?-11.36825 > C ? ? ? ? -3.37968 ? ? ? -1.54090 ? ? ?-12.56444 > C ? ? ? ? -2.57615 ? ? ? -2.69720 ? ? ?-12.48753 > C ? ? ? ? -1.96775 ? ? ? -3.19270 ? ? ?-13.67813 > C ? ? ? ? -0.64037 ? ? ? -3.71683 ? ? ?-13.59923 > C ? ? ? ? ?0.13720 ? ? ? -3.77584 ? ? ?-14.77442 > C ? ? ? ? -0.50500 ? ? ? -3.70561 ? ? ?-16.05137 > C ? ? ? ? ?0.27391 ? ? ? -3.75107 ? ? ?-17.25164 > C ? ? ? ? -0.35915 ? ? ? -3.75486 ? ? ?-18.50909 > C ? ? ? ? ?0.47642 ? ? ? -3.84735 ? ? ?-19.66502 > C ? ? ? ? -0.91530 ? ? ? ?3.60734 ? ? ?-11.65403 > C ? ? ? ? -2.18867 ? ? ? ?2.99549 ? ? ?-11.58644 > C ? ? ? ? -2.76182 ? ? ? ?2.46436 ? ? ?-12.78674 > C ? ? ? ? -3.48141 ? ? ? ?1.25131 ? ? ?-12.71621 > C ? ? ? ? -3.67682 ? ? ? ?0.49792 ? ? ?-13.90695 > C ? ? ? ? -3.60007 ? ? ? -0.92903 ? ? ?-13.83398 > C ? ? ? ? -3.32235 ? ? ? -1.65433 ? ? ?-15.01264 > C ? ? ? ? -2.47301 ? ? ? -2.79239 ? ? ?-14.93554 > C ? ? ? ? -1.82244 ? ? ? -3.23551 ? ? ?-16.13077 > C ? ? ? ? -2.34649 ? ? ? -2.86983 ? ? ?-17.41150 > C ? ? ? ? -1.72401 ? ? ? -3.32420 ? ? ?-18.58809 > C ? ? ? ? -2.36334 ? ? ? -3.01466 ? ? ?-19.83150 > C ? ? ? ? -1.02485 ? ? ? ?3.58291 ? ? ?-14.11648 > C ? ? ? ? -2.29323 ? ? ? ?2.92157 ? ? ?-14.05056 > C ? ? ? ? -2.83414 ? ? ? ?2.36913 ? ? ?-15.23407 > C ? ? ? ? -3.51651 ? ? ? ?1.12861 ? ? ?-15.16344 > C ? ? ? ? -3.65174 ? ? ? ?0.35720 ? ? ?-16.36414 > C ? ? ? ? -3.52962 ? ? ? -1.03687 ? ? ?-16.28989 > C ? ? ? ? -3.24460 ? ? ? -1.75814 ? ? ?-17.48992 > C ? ? ? ? -3.50719 ? ? ? -1.17768 ? ? ?-18.74640 > C ? ? ? ? -3.24120 ? ? ? -1.97419 ? ? ?-19.90719 > C ? ? ? ? -1.13655 ? ? ? ?3.50938 ? ? ?-16.57781 > C ? ? ? ? -2.35713 ? ? ? ?2.82050 ? ? ?-16.51140 > C ? ? ? ? -2.88818 ? ? ? ?2.26771 ? ? ?-17.71182 > C ? ? ? ? -3.53431 ? ? ? ?0.99023 ? ? ?-17.63971 > C ? ? ? ? -3.68239 ? ? ? ?0.23814 ? ? ?-18.82002 > C ? ? ? ? -3.66425 ? ? ? ?0.95517 ? ? ?-20.06384 > C ? ? ? ? -1.23830 ? ? ? ?3.47812 ? ? ?-19.03504 > C ? ? ? ? -0.56339 ? ? ? ?3.75998 ? ? ?-20.27875 > C ? ? ? ? -2.45207 ? ? ? ?2.74192 ? ? ?-18.96853 > C ? ? ? ? -3.07365 ? ? ? ?2.17865 ? ? ?-20.13472 > C ? ? ? ? -0.81461 ? ? ? ?3.74333 ? ? ? 20.33899 > C ? ? ? ? ?0.79142 ? ? ? ?3.74896 ? ? ?-20.33896 > H ? ? ? ? ?1.14804 ? ? ? ?3.94186 ? ? ? 21.17350 > H ? ? ? ? ?4.07721 ? ? ? ?0.49739 ? ? ? 20.95560 > H ? ? ? ? ?2.98218 ? ? ? ?2.73835 ? ? ? 21.08547 > H ? ? ? ? ?2.10311 ? ? ? -3.56976 ? ? ? 20.72533 > H ? ? ? ? ?3.70347 ? ? ? -1.66027 ? ? ? 20.86319 > H ? ? ? ? -2.40480 ? ? ? -3.48784 ? ? ? 20.48129 > H ? ? ? ? ?0.00211 ? ? ? -4.12268 ? ? ? 20.62492 > H ? ? ? ? -4.25191 ? ? ? ?0.61028 ? ? ? 20.24577 > H ? ? ? ? -3.81733 ? ? ? -1.84207 ? ? ? 20.37733 > H ? ? ? ? -3.21021 ? ? ? ?2.44665 ? ? ? 20.19441 > H ? ? ? ? ?3.19497 ? ? ? ?2.46775 ? ? ?-20.19438 > H ? ? ? ? ?4.24661 ? ? ? ?0.63730 ? ? ?-20.24598 > H ? ? ? ? ?3.82739 ? ? ? -1.81750 ? ? ?-20.37764 > H ? ? ? ? ?2.42659 ? ? ? -3.47306 ? ? ?-20.48113 > H ? ? ? ? ?0.02361 ? ? ? -4.12464 ? ? ?-20.62468 > H ? ? ? ? -2.08171 ? ? ? -3.58436 ? ? ?-20.72505 > H ? ? ? ? -3.69179 ? ? ? -1.68235 ? ? ?-20.86322 > H ? ? ? ? -4.07854 ? ? ? ?0.47079 ? ? ?-20.95606 > H ? ? ? ? -1.17314 ? ? ? ?3.93345 ? ? ?-21.17333 > H ? ? ? ? -2.99775 ? ? ? ?2.71906 ? ? ?-21.08572 > H ? ? ? ? -1.35204 ? ? ? ?3.90829 ? ? ? 21.27895 > H ? ? ? ? ?1.32814 ? ? ? ?3.91798 ? ? ?-21.27847 > C ? ? ? ? ?2.83469 ? ? ? ?6.57157 ? ? ? -7.19771 > C ? ? ? ? ?2.42358 ? ? ? ?6.73365 ? ? ? -5.89352 > C ? ? ? ? ?3.39523 ? ? ? ?6.30032 ? ? ? -4.94634 > C ? ? ? ? ?4.43382 ? ? ? ?5.61892 ? ? ? -5.53757 > S ? ? ? ? ?4.33682 ? ? ? ?5.69431 ? ? ? -7.27893 > H ? ? ? ? ?1.41073 ? ? ? ?7.01555 ? ? ? -5.60007 > H ? ? ? ? ?3.24560 ? ? ? ?6.37846 ? ? ? -3.86690 > C ? ? ? ? -2.82254 ? ? ? ?6.57400 ? ? ?-12.37977 > C ? ? ? ? -3.23626 ? ? ? ?6.38003 ? ? ?-11.09225 > C ? ? ? ? -2.25528 ? ? ? ?6.78960 ? ? ?-10.13598 > C ? ? ? ? -1.04748 ? ? ? ?7.07805 ? ? ?-10.72581 > S ? ? ? ? -1.17867 ? ? ? ?7.05751 ? ? ?-12.46981 > H ? ? ? ? -3.38238 ? ? ? ?6.30400 ? ? ?-13.27380 > H ? ? ? ? -4.13491 ? ? ? ?5.83712 ? ? ?-10.80294 > H ? ? ? ? -2.41780 ? ? ? ?6.73321 ? ? ? -9.05748 > C ? ? ? ? ?6.72811 ? ? ? ?2.44539 ? ? ? -2.01034 > C ? ? ? ? ?6.56405 ? ? ? ?2.85590 ? ? ? -0.70609 > C ? ? ? ? ?6.91506 ? ? ? ?1.85129 ? ? ? ?0.24101 > C ? ? ? ? ?7.13142 ? ? ? ?0.62783 ? ? ? -0.35029 > S ? ? ? ? ?7.11983 ? ? ? ?0.75018 ? ? ? -2.09159 > H ? ? ? ? ?6.07450 ? ? ? ?3.78662 ? ? ? -0.41254 > H ? ? ? ? ?6.86929 ? ? ? ?2.01371 ? ? ? ?1.32049 > C ? ? ? ? ?0.20548 ? ? ? ?7.15282 ? ? ?-10.02462 > C ? ? ? ? ?1.43887 ? ? ? ?7.01038 ? ? ?-10.61566 > C ? ? ? ? ?2.46272 ? ? ? ?6.71993 ? ? ? -9.66845 > C ? ? ? ? ?2.04328 ? ? ? ?6.85870 ? ? ? -8.36435 > S ? ? ? ? ?0.32805 ? ? ? ?7.14813 ? ? ? -8.28322 > H ? ? ? ? ?1.60354 ? ? ? ?6.97476 ? ? ?-11.69515 > H ? ? ? ? ?3.42088 ? ? ? ?6.28717 ? ? ? -9.96230 > C ? ? ? ? ?5.34772 ? ? ? ?4.75816 ? ? ? -4.83702 > C ? ? ? ? ?6.09037 ? ? ? ?3.76218 ? ? ? -5.42826 > C ? ? ? ? ?6.58108 ? ? ? ?2.81785 ? ? ? -4.48114 > C ? ? ? ? ?6.39426 ? ? ? ?3.21855 ? ? ? -3.17691 > S ? ? ? ? ?5.42847 ? ? ? ?4.66559 ? ? ? -3.09568 > H ? ? ? ? ?6.17751 ? ? ? ?3.61769 ? ? ? -6.50774 > H ? ? ? ? ?6.92333 ? ? ? ?1.82335 ? ? ? -4.77472 > C ? ? ? ? ?7.13159 ? ? ? -0.62786 ? ? ? ?0.35022 > C ? ? ? ? ?6.91594 ? ? ? -1.85150 ? ? ? -0.24116 > C ? ? ? ? ?6.56503 ? ? ? -2.85635 ? ? ? ?0.70592 > C ? ? ? ? ?6.72851 ? ? ? -2.44563 ? ? ? ?2.01017 > S ? ? ? ? ?7.11952 ? ? ? -0.75018 ? ? ? ?2.09151 > H ? ? ? ? ?6.87058 ? ? ? -2.01399 ? ? ? -1.32064 > H ? ? ? ? ?6.07587 ? ? ? -3.78748 ? ? ? ?0.41233 > S ? ? ? ? -1.17825 ? ? ? -7.05750 ? ? ? 12.46996 > C ? ? ? ? -2.82206 ? ? ? -6.57385 ? ? ? 12.38025 > C ? ? ? ? -3.23586 ? ? ? -6.37967 ? ? ? 11.09283 > C ? ? ? ? -1.04738 ? ? ? -7.07787 ? ? ? 10.72595 > C ? ? ? ? ?1.43895 ? ? ? -7.01053 ? ? ? 10.61563 > C ? ? ? ? -2.25514 ? ? ? -6.78920 ? ? ? 10.13629 > C ? ? ? ? ?0.20550 ? ? ? -7.15276 ? ? ? 10.02464 > C ? ? ? ? ?2.46280 ? ? ? -6.72015 ? ? ? ?9.66838 > H ? ? ? ? ?1.60366 ? ? ? -6.97502 ? ? ? 11.69512 > H ? ? ? ? -4.13435 ? ? ? -5.83668 ? ? ? 10.80346 > S ? ? ? ? ?0.32799 ? ? ? -7.14796 ? ? ? ?8.28325 > C ? ? ? ? ?2.04325 ? ? ? -6.85879 ? ? ? ?8.36431 > H ? ? ? ? ?3.42109 ? ? ? -6.28752 ? ? ? ?9.96219 > H ? ? ? ? -2.41799 ? ? ? -6.73257 ? ? ? ?9.05785 > S ? ? ? ? ?4.33695 ? ? ? -5.69463 ? ? ? ?7.27883 > C ? ? ? ? ?2.83465 ? ? ? -6.57169 ? ? ? ?7.19764 > C ? ? ? ? ?2.42346 ? ? ? -6.73363 ? ? ? ?5.89345 > C ? ? ? ? ?4.43387 ? ? ? -5.61917 ? ? ? ?5.53747 > C ? ? ? ? ?6.09075 ? ? ? -3.76256 ? ? ? ?5.42819 > C ? ? ? ? ?3.39513 ? ? ? -6.30039 ? ? ? ?4.94626 > C ? ? ? ? ?5.34790 ? ? ? -4.75845 ? ? ? ?4.83692 > C ? ? ? ? ?6.58157 ? ? ? -2.81819 ? ? ? ?4.48105 > H ? ? ? ? ?6.17798 ? ? ? -3.61811 ? ? ? ?6.50767 > H ? ? ? ? ?1.41057 ? ? ? -7.01535 ? ? ? ?5.60002 > S ? ? ? ? ?5.42856 ? ? ? -4.66584 ? ? ? ?3.09560 > C ? ? ? ? ?6.39462 ? ? ? -3.21884 ? ? ? ?3.17683 > H ? ? ? ? ?6.92401 ? ? ? -1.82365 ? ? ? ?4.77467 > H ? ? ? ? ?3.24544 ? ? ? -6.37844 ? ? ? ?3.86682 > H ? ? ? ? -3.38185 ? ? ? -6.30390 ? ? ? 13.27434 > GEOMETRY_END > -------------- next part -------------- > > > ? ? >>>>> ?Welcome to the MolDS world at 2012/6/8(Fri.) 22:56:33 ?<<<<< > > > ********** ?START: Parse input ?********** > ? ? ? ?Total number of atoms: 460 > ? ? ? ?Total number of valence AOs: 1708 > ? ? ? ?Total number of valence electrons: 1728 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ?| ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Atom coordinates: ? ? ? 0 ? ? ? C ? ? ? 1.020660e+00 ? ?7.112400e+00 ? ?3.832106e+01 ? ? ? ? ? ?5.401100e-01 ? ?3.763720e+00 ? ?2.027863e+01 > ? ? ? ?Atom coordinates: ? ? ? 1 ? ? ? C ? ? ? 6.914848e+00 ? ?1.849399e+00 ? ?3.791469e+01 ? ? ? ? ? ?3.659180e+00 ? ?9.786600e-01 ? ?2.006359e+01 > ? ? ? ?Atom coordinates: ? ? ? 2 ? ? ? C ? ? ? 5.784168e+00 ? ?4.154374e+00 ? ?3.804856e+01 ? ? ? ? ? ?3.060850e+00 ? ?2.198400e+00 ? ?2.013443e+01 > ? ? ? ?Atom coordinates: ? ? ? 3 ? ? ? C ? ? ? 4.601710e+00 ? ?5.210920e+00 ? ?3.584527e+01 ? ? ? ? ? ?2.435120e+00 ? ?2.757500e+00 ? ?1.896850e+01 > ? ? ? ?Atom coordinates: ? ? ? 4 ? ? ? C ? ? ? 2.299457e+00 ? ?6.587548e+00 ? ?3.597101e+01 ? ? ? ? ? ?1.216820e+00 ? ?3.485980e+00 ? ?1.903504e+01 > ? ? ? ?Atom coordinates: ? ? ? 5 ? ? ? C ? ? ? 9.156101e-01 ? ?6.934993e+00 ? ?3.372286e+01 ? ? ? ? ? ?4.845200e-01 ? ?3.669840e+00 ? ?1.784537e+01 > ? ? ? ?Atom coordinates: ? ? ? 6 ? ? ? C ? ? ? 4.501252e+00 ? ?-5.667459e+00 ? 3.747605e+01 ? ? ? ? ? ?2.381960e+00 ? ?-2.999090e+00 ? 1.983147e+01 > ? ? ? ?Atom coordinates: ? ? ? 7 ? ? ? C ? ? ? 6.149263e+00 ? ?-3.692071e+00 ? 3.761906e+01 ? ? ? ? ? ?3.254050e+00 ? ?-1.953760e+00 ? 1.990715e+01 > ? ? ? ?Atom coordinates: ? ? ? 8 ? ? ? C ? ? ? 6.642161e+00 ? ?-2.183522e+00 ? 3.542558e+01 ? ? ? ? ? ?3.514880e+00 ? ?-1.155470e+00 ? 1.874641e+01 > ? ? ? ?Atom coordinates: ? ? ? 9 ? ? ? C ? ? ? 6.956441e+00 ? ?4.938043e-01 ? ?3.556472e+01 ? ? ? ? ? ?3.681190e+00 ? ?2.613100e-01 ? ?1.882004e+01 > ? ? ? ?Atom coordinates: ? ? ? 10 ? ? ?C ? ? ? 6.667313e+00 ? ?1.913272e+00 ? ?3.333413e+01 ? ? ? ? ? ?3.528190e+00 ? ?1.012460e+00 ? ?1.763966e+01 > ? ? ? ?Atom coordinates: ? ? ? 11 ? ? ?C ? ? ? 5.431224e+00 ? ?4.319649e+00 ? ?3.347036e+01 ? ? ? ? ? ?2.874080e+00 ? ?2.285860e+00 ? ?1.771175e+01 > ? ? ? ?Atom coordinates: ? ? ? 12 ? ? ?C ? ? ? 4.421071e+00 ? ?5.357959e+00 ? ?3.120201e+01 ? ? ? ? ? ?2.339530e+00 ? ?2.835310e+00 ? ?1.651139e+01 > ? ? ? ?Atom coordinates: ? ? ? 13 ? ? ?C ? ? ? 2.106289e+00 ? ?6.645184e+00 ? ?3.132754e+01 ? ? ? ? ? ?1.114600e+00 ? ?3.516480e+00 ? ?1.657782e+01 > ? ? ? ?Atom coordinates: ? ? ? 14 ? ? ?C ? ? ? 6.704748e-01 ? ?6.990418e+00 ? ?2.905276e+01 ? ? ? ? ? ?3.548000e-01 ? ?3.699170e+00 ? ?1.537406e+01 > ? ? ? ?Atom coordinates: ? ? ? 15 ? ? ?C ? ? ? -3.348103e+00 ? -6.620996e+00 ? 3.701238e+01 ? ? ? ? ? ?-1.771740e+00 ? -3.503680e+00 ? 1.958611e+01 > ? ? ? ?Atom coordinates: ? ? ? 16 ? ? ?C ? ? ? -8.549877e-01 ? -7.274482e+00 ? 3.716169e+01 ? ? ? ? ? ?-4.524400e-01 ? -3.849490e+00 ? 1.966512e+01 > ? ? ? ?Atom coordinates: ? ? ? 17 ? ? ?C ? ? ? 7.227825e-01 ? ?-7.090290e+00 ? 3.497736e+01 ? ? ? ? ? ?3.824800e-01 ? ?-3.752020e+00 ? 1.850922e+01 > ? ? ? ?Atom coordinates: ? ? ? 18 ? ? ?C ? ? ? 3.296778e+00 ? ?-6.260115e+00 ? 3.512657e+01 ? ? ? ? ? ?1.744580e+00 ? ?-3.312710e+00 ? 1.858818e+01 > ? ? ? ?Atom coordinates: ? ? ? 19 ? ? ?C ? ? ? 4.467861e+00 ? ?-5.394620e+00 ? 3.290300e+01 ? ? ? ? ? ?2.364290e+00 ? ?-2.854710e+00 ? 1.741152e+01 > ? ? ? ?Atom coordinates: ? ? ? 20 ? ? ?C ? ? ? 6.152344e+00 ? ?-3.283645e+00 ? 3.305122e+01 ? ? ? ? ? ?3.255680e+00 ? ?-1.737630e+00 ? 1.748995e+01 > ? ? ? ?Atom coordinates: ? ? ? 21 ? ? ?C ? ? ? 6.682412e+00 ? ?-1.917467e+00 ? 3.078345e+01 ? ? ? ? ? ?3.536180e+00 ? ?-1.014680e+00 ? 1.628990e+01 > ? ? ? ?Atom coordinates: ? ? ? 22 ? ? ?C ? ? ? 6.896593e+00 ? ?7.183983e-01 ? ?3.092372e+01 ? ? ? ? ? ?3.649520e+00 ? ?3.801600e-01 ? ?1.636413e+01 > ? ? ? ?Atom coordinates: ? ? ? 23 ? ? ?C ? ? ? 6.631748e+00 ? ?2.174451e+00 ? ?2.865469e+01 ? ? ? ? ? ?3.509370e+00 ? ?1.150670e+00 ? ?1.516341e+01 > ? ? ? ?Atom coordinates: ? ? ? 24 ? ? ?C ? ? ? 5.327667e+00 ? ?4.510587e+00 ? ?2.878818e+01 ? ? ? ? ? ?2.819280e+00 ? ?2.386900e+00 ? ?1.523405e+01 > ? ? ? ?Atom coordinates: ? ? ? 25 ? ? ?C ? ? ? 4.298919e+00 ? ?5.548160e+00 ? ?2.655165e+01 ? ? ? ? ? ?2.274890e+00 ? ?2.935960e+00 ? ?1.405053e+01 > ? ? ? ?Atom coordinates: ? ? ? 26 ? ? ?C ? ? ? 1.894243e+00 ? ?6.782794e+00 ? ?2.667630e+01 ? ? ? ? ? ?1.002390e+00 ? ?3.589300e+00 ? ?1.411649e+01 > ? ? ? ?Atom coordinates: ? ? ? 27 ? ? ?C ? ? ? 4.565956e-01 ? ?7.033693e+00 ? ?2.442932e+01 ? ? ? ? ? ?2.416200e-01 ? ?3.722070e+00 ? ?1.292744e+01 > ? ? ? ?Atom coordinates: ? ? ? 28 ? ? ?C ? ? ? -7.564744e+00 ? 6.442076e-02 ? ?3.655859e+01 ? ? ? ? ? ?-4.003090e+00 ? 3.409000e-02 ? ?1.934597e+01 > ? ? ? ?Atom coordinates: ? ? ? 29 ? ? ?C ? ? ? -7.103575e+00 ? -2.479396e+00 ? 3.669637e+01 ? ? ? ? ? ?-3.759050e+00 ? -1.312040e+00 ? 1.941888e+01 > ? ? ? ?Atom coordinates: ? ? ? 30 ? ? ?C ? ? ? -6.247945e+00 ? -3.808592e+00 ? 3.451725e+01 ? ? ? ? ? ?-3.306270e+00 ? -2.015420e+00 ? 1.826574e+01 > ? ? ? ?Atom coordinates: ? ? ? 31 ? ? ?C ? ? ? -4.390646e+00 ? -5.786398e+00 ? 3.466623e+01 ? ? ? ? ? ?-2.323430e+00 ? -3.062030e+00 ? 1.834458e+01 > ? ? ? ?Atom coordinates: ? ? ? 32 ? ? ?C ? ? ? -3.094634e+00 ? -6.458082e+00 ? 3.244635e+01 ? ? ? ? ? ?-1.637610e+00 ? -3.417470e+00 ? 1.716987e+01 > ? ? ? ?Atom coordinates: ? ? ? 33 ? ? ?C ? ? ? -4.734898e-01 ? -7.091197e+00 ? 3.260099e+01 ? ? ? ? ? ?-2.505600e-01 ? -3.752500e+00 ? 1.725170e+01 > ? ? ? ?Atom coordinates: ? ? ? 34 ? ? ?C ? ? ? 9.979077e-01 ? ?-6.996050e+00 ? 3.033285e+01 ? ? ? ? ? ?5.280700e-01 ? ?-3.702150e+00 ? 1.605145e+01 > ? ? ? ?Atom coordinates: ? ? ? 35 ? ? ?C ? ? ? 3.481915e+00 ? ?-6.091967e+00 ? 3.048287e+01 ? ? ? ? ? ?1.842550e+00 ? ?-3.223730e+00 ? 1.613084e+01 > ? ? ? ?Atom coordinates: ? ? ? 36 ? ? ?C ? ? ? 4.706098e+00 ? ?-5.247146e+00 ? 2.822418e+01 ? ? ? ? ? ?2.490360e+00 ? ?-2.776670e+00 ? 1.493559e+01 > ? ? ? ?Atom coordinates: ? ? ? 37 ? ? ?C ? ? ? 6.297909e+00 ? ?-3.086754e+00 ? 2.836982e+01 ? ? ? ? ? ?3.332710e+00 ? ?-1.633440e+00 ? 1.501266e+01 > ? ? ? ?Atom coordinates: ? ? ? 38 ? ? ?C ? ? ? 6.814201e+00 ? ?-1.712923e+00 ? 2.614243e+01 ? ? ? ? ? ?3.605920e+00 ? ?-9.064400e-01 ? 1.383398e+01 > ? ? ? ?Atom coordinates: ? ? ? 39 ? ? ?C ? ? ? 6.942136e+00 ? ?9.844906e-01 ? ?2.628027e+01 ? ? ? ? ? ?3.673620e+00 ? ?5.209700e-01 ? ?1.390692e+01 > ? ? ? ?Atom coordinates: ? ? ? 40 ? ? ?C ? ? ? 6.563850e+00 ? ?2.405810e+00 ? ?2.403014e+01 ? ? ? ? ? ?3.473440e+00 ? ?1.273100e+00 ? ?1.271620e+01 > ? ? ? ?Atom coordinates: ? ? ? 41 ? ? ?C ? ? ? 5.189774e+00 ? ?4.689658e+00 ? ?2.416342e+01 ? ? ? ? ? ?2.746310e+00 ? ?2.481660e+00 ? ?1.278673e+01 > ? ? ? ?Atom coordinates: ? ? ? 42 ? ? ?C ? ? ? 4.100403e+00 ? ?5.686564e+00 ? ?2.189520e+01 ? ? ? ? ? ?2.169840e+00 ? ?3.009200e+00 ? ?1.158644e+01 > ? ? ? ?Atom coordinates: ? ? ? 43 ? ? ?C ? ? ? 1.686921e+00 ? ?6.827713e+00 ? ?2.202296e+01 ? ? ? ? ? ?8.926800e-01 ? ?3.613070e+00 ? ?1.165405e+01 > ? ? ? ?Atom coordinates: ? ? ? 44 ? ? ?C ? ? ? 2.456266e-01 ? ?7.070259e+00 ? ?1.977334e+01 ? ? ? ? ? ?1.299800e-01 ? ?3.741420e+00 ? ?1.046360e+01 > ? ? ? ?Atom coordinates: ? ? ? 45 ? ? ?C ? ? ? -2.979928e+00 ? 6.455550e+00 ? ?3.620290e+01 ? ? ? ? ? ?-1.576910e+00 ? 3.416130e+00 ? ?1.915775e+01 > ? ? ? ?Atom coordinates: ? ? ? 46 ? ? ?C ? ? ? -5.216797e+00 ? 5.063597e+00 ? ?3.632029e+01 ? ? ? ? ? ?-2.760610e+00 ? 2.679540e+00 ? ?1.921987e+01 > ? ? ? ?Atom coordinates: ? ? ? 47 ? ? ?C ? ? ? -6.146693e+00 ? 3.887677e+00 ? ?3.412677e+01 ? ? ? ? ? ?-3.252690e+00 ? 2.057270e+00 ? ?1.805911e+01 > ? ? ? ?Atom coordinates: ? ? ? 48 ? ? ?C ? ? ? -7.222855e+00 ? 1.374492e+00 ? ?3.423324e+01 ? ? ? ? ? ?-3.822170e+00 ? 7.273500e-01 ? ?1.811545e+01 > ? ? ? ?Atom coordinates: ? ? ? 49 ? ? ?C ? ? ? -7.259629e+00 ? -6.409951e-02 ? 3.200316e+01 ? ? ? ? ? ?-3.841630e+00 ? -3.392000e-02 ? 1.693534e+01 > ? ? ? ?Atom coordinates: ? ? ? 50 ? ? ?C ? ? ? -6.729636e+00 ? -2.703367e+00 ? 3.214422e+01 ? ? ? ? ? ?-3.561170e+00 ? -1.430560e+00 ? 1.700999e+01 > ? ? ? ?Atom coordinates: ? ? ? 51 ? ? ?C ? ? ? -6.010028e+00 ? -3.986812e+00 ? 2.986958e+01 ? ? ? ? ? ?-3.180370e+00 ? -2.109730e+00 ? 1.580630e+01 > ? ? ? ?Atom coordinates: ? ? ? 52 ? ? ?C ? ? ? -4.137329e+00 ? -5.854523e+00 ? 3.001934e+01 ? ? ? ? ? ?-2.189380e+00 ? -3.098080e+00 ? 1.588555e+01 > ? ? ? ?Atom coordinates: ? ? ? 53 ? ? ?C ? ? ? -2.851030e+00 ? -6.600379e+00 ? 2.776790e+01 ? ? ? ? ? ?-1.508700e+00 ? -3.492770e+00 ? 1.469414e+01 > ? ? ? ?Atom coordinates: ? ? ? 54 ? ? ?C ? ? ? -2.146918e-01 ? -7.136608e+00 ? 2.791970e+01 ? ? ? ? ? ?-1.136100e-01 ? -3.776530e+00 ? 1.477447e+01 > ? ? ? ?Atom coordinates: ? ? ? 55 ? ? ?C ? ? ? 1.253984e+00 ? ?-7.015873e+00 ? 2.569890e+01 ? ? ? ? ? ?6.635800e-01 ? ?-3.712640e+00 ? 1.359927e+01 > ? ? ? ?Atom coordinates: ? ? ? 56 ? ? ?C ? ? ? 3.756095e+00 ? ?-6.009632e+00 ? 2.584800e+01 ? ? ? ? ? ?1.987640e+00 ? ?-3.180160e+00 ? 1.367817e+01 > ? ? ? ?Atom coordinates: ? ? ? 57 ? ? ?C ? ? ? 4.900003e+00 ? ?-5.066242e+00 ? 2.359811e+01 ? ? ? ? ? ?2.592970e+00 ? ?-2.680940e+00 ? 1.248758e+01 > ? ? ? ?Atom coordinates: ? ? ? 58 ? ? ?C ? ? ? 6.404962e+00 ? ?-2.871836e+00 ? 2.374339e+01 ? ? ? ? ? ?3.389360e+00 ? ?-1.519710e+00 ? 1.256446e+01 > ? ? ? ?Atom coordinates: ? ? ? 59 ? ? ?C ? ? ? 6.870969e+00 ? ?-1.461760e+00 ? 2.148290e+01 ? ? ? ? ? ?3.635960e+00 ? ?-7.735300e-01 ? 1.136826e+01 > ? ? ? ?Atom coordinates: ? ? ? 60 ? ? ?C ? ? ? 6.901620e+00 ? ?1.213525e+00 ? ?2.162149e+01 ? ? ? ? ? ?3.652180e+00 ? ?6.421700e-01 ? ?1.144160e+01 > ? ? ? ?Atom coordinates: ? ? ? 61 ? ? ?C ? ? ? 6.516702e+00 ? ?2.629535e+00 ? ?1.938120e+01 ? ? ? ? ? ?3.448490e+00 ? ?1.391490e+00 ? ?1.025609e+01 > ? ? ? ?Atom coordinates: ? ? ? 62 ? ? ?C ? ? ? 5.049008e+00 ? ?4.890876e+00 ? ?1.951237e+01 ? ? ? ? ? ?2.671820e+00 ? ?2.588140e+00 ? ?1.032550e+01 > ? ? ? ?Atom coordinates: ? ? ? 63 ? ? ?C ? ? ? 3.928193e+00 ? ?5.829994e+00 ? ?1.726486e+01 ? ? ? ? ? ?2.078710e+00 ? ?3.085100e+00 ? ?9.136170e+00 > ? ? ? ?Atom coordinates: ? ? ? 64 ? ? ?C ? ? ? 1.472966e+00 ? ?6.895970e+00 ? ?1.739236e+01 ? ? ? ? ? ?7.794600e-01 ? ?3.649190e+00 ? ?9.203640e+00 > ? ? ? ?Atom coordinates: ? ? ? 65 ? ? ?C ? ? ? 1.417295e-02 ? ?7.063381e+00 ? ?1.512618e+01 ? ? ? ? ? ?7.500000e-03 ? ?3.737780e+00 ? ?8.004430e+00 > ? ? ? ?Atom coordinates: ? ? ? 66 ? ? ?C ? ? ? -1.788815e+00 ? 6.821893e+00 ? ?3.383122e+01 ? ? ? ? ? ?-9.466000e-01 ? 3.609990e+00 ? ?1.790271e+01 > ? ? ? ?Atom coordinates: ? ? ? 67 ? ? ?C ? ? ? -3.155578e+00 ? 6.338897e+00 ? ?3.159161e+01 ? ? ? ? ? ?-1.669860e+00 ? 3.354400e+00 ? ?1.671756e+01 > ? ? ? ?Atom coordinates: ? ? ? 68 ? ? ?C ? ? ? -5.327251e+00 ? 4.793725e+00 ? ?3.173548e+01 ? ? ? ? ? ?-2.819060e+00 ? 2.536730e+00 ? ?1.679369e+01 > ? ? ? ?Atom coordinates: ? ? ? 69 ? ? ?C ? ? ? -6.214742e+00 ? 3.637950e+00 ? ?2.944630e+01 ? ? ? ? ? ?-3.288700e+00 ? 1.925120e+00 ? ?1.558231e+01 > ? ? ? ?Atom coordinates: ? ? ? 70 ? ? ?C ? ? ? -7.137968e+00 ? 1.152204e+00 ? ?2.957539e+01 ? ? ? ? ? ?-3.777250e+00 ? 6.097200e-01 ? ?1.565062e+01 > ? ? ? ?Atom coordinates: ? ? ? 71 ? ? ?C ? ? ? -7.263559e+00 ? -3.115969e-01 ? 2.732663e+01 ? ? ? ? ? ?-3.843710e+00 ? -1.648900e-01 ? 1.446063e+01 > ? ? ? ?Atom coordinates: ? ? ? 72 ? ? ?C ? ? ? -6.640913e+00 ? -2.937712e+00 ? 2.746532e+01 ? ? ? ? ? ?-3.514220e+00 ? -1.554570e+00 ? 1.453402e+01 > ? ? ? ?Atom coordinates: ? ? ? 73 ? ? ?C ? ? ? -5.894377e+00 ? -4.202751e+00 ? 2.524268e+01 ? ? ? ? ? ?-3.119170e+00 ? -2.224000e+00 ? 1.335785e+01 > ? ? ? ?Atom coordinates: ? ? ? 74 ? ? ?C ? ? ? -3.930744e+00 ? -6.044497e+00 ? 2.539083e+01 ? ? ? ? ? ?-2.080060e+00 ? -3.198610e+00 ? 1.343625e+01 > ? ? ? ?Atom coordinates: ? ? ? 75 ? ? ?C ? ? ? -2.584919e+00 ? -6.679899e+00 ? 2.313849e+01 ? ? ? ? ? ?-1.367880e+00 ? -3.534850e+00 ? 1.224436e+01 > ? ? ? ?Atom coordinates: ? ? ? 76 ? ? ?C ? ? ? 3.683076e-02 ? ?-7.123776e+00 ? 2.329038e+01 ? ? ? ? ? ?1.949000e-02 ? ?-3.769740e+00 ? 1.232474e+01 > ? ? ? ?Atom coordinates: ? ? ? 77 ? ? ?C ? ? ? 1.518263e+00 ? ?-6.956536e+00 ? 2.103781e+01 ? ? ? ? ? ?8.034300e-01 ? ?-3.681240e+00 ? 1.113273e+01 > ? ? ? ?Atom coordinates: ? ? ? 78 ? ? ?C ? ? ? 3.968009e+00 ? ?-5.866806e+00 ? 2.118701e+01 ? ? ? ? ? ?2.099780e+00 ? ?-3.104580e+00 ? 1.121168e+01 > ? ? ? ?Atom coordinates: ? ? ? 79 ? ? ?C ? ? ? 5.096648e+00 ? ?-4.917370e+00 ? 1.895552e+01 ? ? ? ? ? ?2.697030e+00 ? ?-2.602160e+00 ? 1.003083e+01 > ? ? ? ?Atom coordinates: ? ? ? 80 ? ? ?C ? ? ? 6.542005e+00 ? ?-2.643330e+00 ? 1.909912e+01 ? ? ? ? ? ?3.461880e+00 ? ?-1.398790e+00 ? 1.010682e+01 > ? ? ? ?Atom coordinates: ? ? ? 81 ? ? ?C ? ? ? 6.929947e+00 ? ?-1.221198e+00 ? 1.685347e+01 ? ? ? ? ? ?3.667170e+00 ? ?-6.462300e-01 ? 8.918470e+00 > ? ? ? ?Atom coordinates: ? ? ? 82 ? ? ?C ? ? ? 6.872065e+00 ? ?1.449533e+00 ? ?1.699189e+01 ? ? ? ? ? ?3.636540e+00 ? ?7.670600e-01 ? ?8.991720e+00 > ? ? ? ?Atom coordinates: ? ? ? 83 ? ? ?C ? ? ? 6.421913e+00 ? ?2.856321e+00 ? ?1.473094e+01 ? ? ? ? ? ?3.398330e+00 ? ?1.511500e+00 ? ?7.795280e+00 > ? ? ? ?Atom coordinates: ? ? ? 84 ? ? ?C ? ? ? 4.892539e+00 ? ?5.046457e+00 ? ?1.486307e+01 ? ? ? ? ? ?2.589020e+00 ? ?2.670470e+00 ? ?7.865200e+00 > ? ? ? ?Atom coordinates: ? ? ? 85 ? ? ?C ? ? ? 3.755509e+00 ? ?5.971270e+00 ? ?1.261182e+01 ? ? ? ? ? ?1.987330e+00 ? ?3.159860e+00 ? ?6.673890e+00 > ? ? ? ?Atom coordinates: ? ? ? 86 ? ? ?C ? ? ? 1.253285e+00 ? ?6.956479e+00 ? ?1.273802e+01 ? ? ? ? ? ?6.632100e-01 ? ?3.681210e+00 ? ?6.740670e+00 > ? ? ? ?Atom coordinates: ? ? ? 87 ? ? ?C ? ? ? -2.005944e-01 ? 7.074568e+00 ? ?1.048887e+01 ? ? ? ? ? ?-1.061500e-01 ? 3.743700e+00 ? ?5.550470e+00 > ? ? ? ?Atom coordinates: ? ? ? 88 ? ? ?C ? ? ? -1.987293e+00 ? 6.785421e+00 ? ?2.917673e+01 ? ? ? ? ? ?-1.051630e+00 ? 3.590690e+00 ? ?1.543966e+01 > ? ? ? ?Atom coordinates: ? ? ? 89 ? ? ?C ? ? ? -3.361218e+00 ? 6.305487e+00 ? ?2.693179e+01 ? ? ? ? ? ?-1.778680e+00 ? 3.336720e+00 ? ?1.425169e+01 > ? ? ? ?Atom coordinates: ? ? ? 90 ? ? ?C ? ? ? -5.502183e+00 ? 4.654717e+00 ? ?2.705855e+01 ? ? ? ? ? ?-2.911630e+00 ? 2.463170e+00 ? ?1.431877e+01 > ? ? ? ?Atom coordinates: ? ? ? 91 ? ? ?C ? ? ? -6.327880e+00 ? 3.456215e+00 ? ?2.481976e+01 ? ? ? ? ? ?-3.348570e+00 ? 1.828950e+00 ? ?1.313405e+01 > ? ? ? ?Atom coordinates: ? ? ? 92 ? ? ?C ? ? ? -7.184342e+00 ? 9.132669e-01 ? ?2.495121e+01 ? ? ? ? ? ?-3.801790e+00 ? 4.832800e-01 ? ?1.320361e+01 > ? ? ? ?Atom coordinates: ? ? ? 93 ? ? ?C ? ? ? -7.195359e+00 ? -5.672769e-01 ? 2.268849e+01 ? ? ? ? ? ?-3.807620e+00 ? -3.001900e-01 ? 1.200623e+01 > ? ? ? ?Atom coordinates: ? ? ? 94 ? ? ?C ? ? ? -6.498409e+00 ? -3.134413e+00 ? 2.283093e+01 ? ? ? ? ? ?-3.438810e+00 ? -1.658660e+00 ? 1.208161e+01 > ? ? ? ?Atom coordinates: ? ? ? 95 ? ? ?C ? ? ? -5.719899e+00 ? -4.398697e+00 ? 2.058139e+01 ? ? ? ? ? ?-3.026840e+00 ? -2.327690e+00 ? 1.089120e+01 > ? ? ? ?Atom coordinates: ? ? ? 96 ? ? ?C ? ? ? -3.697022e+00 ? -6.167669e+00 ? 2.072954e+01 ? ? ? ? ? ?-1.956380e+00 ? -3.263790e+00 ? 1.096960e+01 > ? ? ? ?Atom coordinates: ? ? ? 97 ? ? ?C ? ? ? -2.352917e+00 ? -6.778656e+00 ? 1.850148e+01 ? ? ? ? ? ?-1.245110e+00 ? -3.587110e+00 ? 9.790560e+00 > ? ? ? ?Atom coordinates: ? ? ? 98 ? ? ?C ? ? ? 3.147906e-01 ? ?-7.138365e+00 ? 1.865198e+01 ? ? ? ? ? ?1.665800e-01 ? ?-3.777460e+00 ? 9.870200e+00 > ? ? ? ?Atom coordinates: ? ? ? 99 ? ? ?C ? ? ? 1.777061e+00 ? ?-6.888071e+00 ? 1.640694e+01 ? ? ? ? ? ?9.403800e-01 ? ?-3.645010e+00 ? 8.682180e+00 > ? ? ? ?Atom coordinates: ? ? ? 100 ? ? C ? ? ? 4.176673e+00 ? ?-5.722866e+00 ? 1.655640e+01 ? ? ? ? ? ?2.210200e+00 ? ?-3.028410e+00 ? 8.761270e+00 > ? ? ? ?Atom coordinates: ? ? ? 101 ? ? C ? ? ? 5.277023e+00 ? ?-4.723163e+00 ? 1.430279e+01 ? ? ? ? ? ?2.792480e+00 ? ?-2.499390e+00 ? 7.568710e+00 > ? ? ? ?Atom coordinates: ? ? ? 102 ? ? C ? ? ? 6.630596e+00 ? ?-2.416506e+00 ? 1.444705e+01 ? ? ? ? ? ?3.508760e+00 ? ?-1.278760e+00 ? 7.645050e+00 > ? ? ? ?Atom coordinates: ? ? ? 103 ? ? C ? ? ? 6.998128e+00 ? ?-9.887992e-01 ? 1.220536e+01 ? ? ? ? ? ?3.703250e+00 ? ?-5.232500e-01 ? 6.458800e+00 > ? ? ? ?Atom coordinates: ? ? ? 104 ? ? C ? ? ? 6.846572e+00 ? ?1.696785e+00 ? ?1.234241e+01 ? ? ? ? ? ?3.623050e+00 ? ?8.979000e-01 ? ?6.531320e+00 > ? ? ? ?Atom coordinates: ? ? ? 105 ? ? C ? ? ? 6.346116e+00 ? ?3.075926e+00 ? ?1.009626e+01 ? ? ? ? ? ?3.358220e+00 ? ?1.627710e+00 ? ?5.342710e+00 > ? ? ? ?Atom coordinates: ? ? ? 106 ? ? C ? ? ? 4.740170e+00 ? ?5.221257e+00 ? ?1.022754e+01 ? ? ? ? ? ?2.508390e+00 ? ?2.762970e+00 ? ?5.412180e+00 > ? ? ? ?Atom coordinates: ? ? ? 107 ? ? C ? ? ? 3.558317e+00 ? ?6.092458e+00 ? ?7.967709e+00 ? ? ? ? ? ?1.882980e+00 ? ?3.223990e+00 ? ?4.216330e+00 > ? ? ? ?Atom coordinates: ? ? ? 108 ? ? C ? ? ? 1.040200e+00 ? ?6.986960e+00 ? ?8.094566e+00 ? ? ? ? ? ?5.504500e-01 ? ?3.697340e+00 ? ?4.283460e+00 > ? ? ? ?Atom coordinates: ? ? ? 109 ? ? C ? ? ? -4.225617e-01 ? 7.065913e+00 ? ?5.836911e+00 ? ? ? ? ? ?-2.236100e-01 ? 3.739120e+00 ? ?3.088760e+00 > ? ? ? ?Atom coordinates: ? ? ? 110 ? ? C ? ? ? -2.201531e+00 ? 6.749233e+00 ? ?2.455448e+01 ? ? ? ? ? ?-1.165000e+00 ? 3.571540e+00 ? ?1.299367e+01 > ? ? ? ?Atom coordinates: ? ? ? 111 ? ? C ? ? ? -3.553177e+00 ? 6.168217e+00 ? ?2.228316e+01 ? ? ? ? ? ?-1.880260e+00 ? 3.264080e+00 ? ?1.179174e+01 > ? ? ? ?Atom coordinates: ? ? ? 112 ? ? C ? ? ? -5.603000e+00 ? 4.466557e+00 ? ?2.241159e+01 ? ? ? ? ? ?-2.964980e+00 ? 2.363600e+00 ? ?1.185970e+01 > ? ? ? ?Atom coordinates: ? ? ? 113 ? ? C ? ? ? -6.420893e+00 ? 3.248156e+00 ? ?2.015850e+01 ? ? ? ? ? ?-3.397790e+00 ? 1.718850e+00 ? ?1.066742e+01 > ? ? ? ?Atom coordinates: ? ? ? 114 ? ? C ? ? ? -7.187762e+00 ? 6.669788e-01 ? ?2.029067e+01 ? ? ? ? ? ?-3.803600e+00 ? 3.529500e-01 ? ?1.073736e+01 > ? ? ? ?Atom coordinates: ? ? ? 115 ? ? C ? ? ? -7.164670e+00 ? -7.994676e-01 ? 1.805560e+01 ? ? ? ? ? ?-3.791380e+00 ? -4.230600e-01 ? 9.554610e+00 > ? ? ? ?Atom coordinates: ? ? ? 116 ? ? C ? ? ? -6.375369e+00 ? -3.368834e+00 ? 1.819769e+01 ? ? ? ? ? ?-3.373700e+00 ? -1.782710e+00 ? 9.629800e+00 > ? ? ? ?Atom coordinates: ? ? ? 117 ? ? C ? ? ? -5.526863e+00 ? -4.584476e+00 ? 1.594713e+01 ? ? ? ? ? ?-2.924690e+00 ? -2.426000e+00 ? 8.438860e+00 > ? ? ? ?Atom coordinates: ? ? ? 118 ? ? C ? ? ? -3.463849e+00 ? -6.272757e+00 ? 1.609640e+01 ? ? ? ? ? ?-1.832990e+00 ? -3.319400e+00 ? 8.517850e+00 > ? ? ? ?Atom coordinates: ? ? ? 119 ? ? C ? ? ? -2.091039e+00 ? -6.848084e+00 ? 1.384686e+01 ? ? ? ? ? ?-1.106530e+00 ? -3.623850e+00 ? 7.327440e+00 > ? ? ? ?Atom coordinates: ? ? ? 120 ? ? C ? ? ? 5.741933e-01 ? ?-7.112703e+00 ? 1.399769e+01 ? ? ? ? ? ?3.038500e-01 ? ?-3.763880e+00 ? 7.407260e+00 > ? ? ? ?Atom coordinates: ? ? ? 121 ? ? C ? ? ? 2.028904e+00 ? ?-6.839202e+00 ? 1.176277e+01 ? ? ? ? ? ?1.073650e+00 ? ?-3.619150e+00 ? 6.224590e+00 > ? ? ? ?Atom coordinates: ? ? ? 122 ? ? C ? ? ? 4.405708e+00 ? ?-5.581042e+00 ? 1.191119e+01 ? ? ? ? ? ?2.331400e+00 ? ?-2.953360e+00 ? 6.303130e+00 > ? ? ? ?Atom coordinates: ? ? ? 123 ? ? C ? ? ? 5.454657e+00 ? ?-4.538971e+00 ? 9.669181e+00 ? ? ? ? ? ?2.886480e+00 ? ?-2.401920e+00 ? 5.116710e+00 > ? ? ? ?Atom coordinates: ? ? ? 124 ? ? C ? ? ? 6.730524e+00 ? ?-2.186621e+00 ? 9.813291e+00 ? ? ? ? ? ?3.561640e+00 ? ?-1.157110e+00 ? 5.192970e+00 > ? ? ? ?Atom coordinates: ? ? ? 125 ? ? C ? ? ? 7.035999e+00 ? ?-7.389963e-01 ? 7.560038e+00 ? ? ? ? ? ?3.723290e+00 ? ?-3.910600e-01 ? 4.000600e+00 > ? ? ? ?Atom coordinates: ? ? ? 126 ? ? C ? ? ? 6.794321e+00 ? ?1.922929e+00 ? ?7.697535e+00 ? ? ? ? ? ?3.595400e+00 ? ?1.017570e+00 ? ?4.073360e+00 > ? ? ? ?Atom coordinates: ? ? ? 127 ? ? C ? ? ? 6.260379e+00 ? ?3.293755e+00 ? ?5.446418e+00 ? ? ? ? ? ?3.312850e+00 ? ?1.742980e+00 ? ?2.882120e+00 > ? ? ? ?Atom coordinates: ? ? ? 128 ? ? C ? ? ? 4.579090e+00 ? ?5.385190e+00 ? ?5.576790e+00 ? ? ? ? ? ?2.423150e+00 ? ?2.849720e+00 ? ?2.951110e+00 > ? ? ? ?Atom coordinates: ? ? ? 129 ? ? C ? ? ? 3.376771e+00 ? ?6.217672e+00 ? ?3.325975e+00 ? ? ? ? ? ?1.786910e+00 ? ?3.290250e+00 ? ?1.760030e+00 > ? ? ? ?Atom coordinates: ? ? ? 130 ? ? C ? ? ? 8.181569e-01 ? ?7.029838e+00 ? ?3.452019e+00 ? ? ? ? ? ?4.329500e-01 ? ?3.720030e+00 ? ?1.826730e+00 > ? ? ? ?Atom coordinates: ? ? ? 131 ? ? C ? ? ? -6.443777e-01 ? 7.044729e+00 ? ?1.195800e+00 ? ? ? ? ? ?-3.409900e-01 ? 3.727910e+00 ? ?6.327900e-01 > ? ? ? ?Atom coordinates: ? ? ? 132 ? ? C ? ? ? -2.422875e+00 ? 6.688440e+00 ? ?1.989700e+01 ? ? ? ? ? ?-1.282130e+00 ? 3.539370e+00 ? ?1.052904e+01 > ? ? ? ?Atom coordinates: ? ? ? 133 ? ? C ? ? ? -3.738918e+00 ? 6.063867e+00 ? ?1.765159e+01 ? ? ? ? ? ?-1.978550e+00 ? 3.208860e+00 ? ?9.340820e+00 > ? ? ? ?Atom coordinates: ? ? ? 134 ? ? C ? ? ? -5.742783e+00 ? 4.280381e+00 ? ?1.777945e+01 ? ? ? ? ? ?-3.038950e+00 ? 2.265080e+00 ? ?9.408480e+00 > ? ? ? ?Atom coordinates: ? ? ? 135 ? ? C ? ? ? -6.491172e+00 ? 3.013452e+00 ? ?1.551768e+01 ? ? ? ? ? ?-3.434980e+00 ? 1.594650e+00 ? ?8.211600e+00 > ? ? ? ?Atom coordinates: ? ? ? 136 ? ? C ? ? ? -7.163479e+00 ? 4.331819e-01 ? ?1.565266e+01 ? ? ? ? ? ?-3.790750e+00 ? 2.292300e-01 ? ?8.283030e+00 > ? ? ? ?Atom coordinates: ? ? ? 137 ? ? C ? ? ? -7.106769e+00 ? -1.043318e+00 ? 1.340022e+01 ? ? ? ? ? ?-3.760740e+00 ? -5.521000e-01 ? 7.091090e+00 > ? ? ? ?Atom coordinates: ? ? ? 138 ? ? C ? ? ? -6.230276e+00 ? -3.578933e+00 ? 1.354265e+01 ? ? ? ? ? ?-3.296920e+00 ? -1.893890e+00 ? 7.166460e+00 > ? ? ? ?Atom coordinates: ? ? ? 139 ? ? C ? ? ? -5.362457e+00 ? -4.772768e+00 ? 1.130669e+01 ? ? ? ? ? ?-2.837690e+00 ? -2.525640e+00 ? 5.983240e+00 > ? ? ? ?Atom coordinates: ? ? ? 140 ? ? C ? ? ? -3.225970e+00 ? -6.403961e+00 ? 1.145507e+01 ? ? ? ? ? ?-1.707110e+00 ? -3.388830e+00 ? 6.061760e+00 > ? ? ? ?Atom coordinates: ? ? ? 141 ? ? C ? ? ? -1.832656e+00 ? -6.911088e+00 ? 9.212415e+00 ? ? ? ? ? ?-9.698000e-01 ? -3.657190e+00 ? 4.875000e+00 > ? ? ? ?Atom coordinates: ? ? ? 142 ? ? C ? ? ? 8.348432e-01 ? ?-7.086246e+00 ? 9.363499e+00 ? ? ? ? ? ?4.417800e-01 ? ?-3.749880e+00 ? 4.954950e+00 > ? ? ? ?Atom coordinates: ? ? ? 143 ? ? C ? ? ? 2.284509e+00 ? ?-6.753163e+00 ? 7.115480e+00 ? ? ? ? ? ?1.208910e+00 ? ?-3.573620e+00 ? 3.765350e+00 > ? ? ? ?Atom coordinates: ? ? ? 144 ? ? C ? ? ? 4.602901e+00 ? ?-5.420736e+00 ? 7.264485e+00 ? ? ? ? ? ?2.435750e+00 ? ?-2.868530e+00 ? 3.844200e+00 > ? ? ? ?Atom coordinates: ? ? ? 145 ? ? C ? ? ? 5.629853e+00 ? ?-4.353891e+00 ? 5.021872e+00 ? ? ? ? ? ?2.979190e+00 ? ?-2.303980e+00 ? 2.657460e+00 > ? ? ? ?Atom coordinates: ? ? ? 146 ? ? C ? ? ? 6.826617e+00 ? ?-1.951293e+00 ? 5.165340e+00 ? ? ? ? ? ?3.612490e+00 ? ?-1.032580e+00 ? 2.733380e+00 > ? ? ? ?Atom coordinates: ? ? ? 147 ? ? C ? ? ? 7.083204e+00 ? ?-5.007396e-01 ? 2.921063e+00 ? ? ? ? ? ?3.748270e+00 ? ?-2.649800e-01 ? 1.545760e+00 > ? ? ? ?Atom coordinates: ? ? ? 148 ? ? C ? ? ? 6.750612e+00 ? ?2.161129e+00 ? ?3.057785e+00 ? ? ? ? ? ?3.572270e+00 ? ?1.143620e+00 ? ?1.618110e+00 > ? ? ? ?Atom coordinates: ? ? ? 149 ? ? C ? ? ? 6.158296e+00 ? ?3.506595e+00 ? ?8.052879e-01 ? ? ? ? ? ?3.258830e+00 ? ?1.855610e+00 ? ?4.261400e-01 > ? ? ? ?Atom coordinates: ? ? ? 150 ? ? C ? ? ? 4.412416e+00 ? ?5.534271e+00 ? ?9.354711e-01 ? ? ? ? ? ?2.334950e+00 ? ?2.928610e+00 ? ?4.950300e-01 > ? ? ? ?Atom coordinates: ? ? ? 151 ? ? C ? ? ? 3.178123e+00 ? ?6.327351e+00 ? ?-1.321845e+00 ? ? ? ? ? 1.681790e+00 ? ?3.348290e+00 ? ?-6.994900e-01 > ? ? ? ?Atom coordinates: ? ? ? 152 ? ? C ? ? ? 6.001959e-01 ? ?7.048679e+00 ? ?-1.195781e+00 ? ? ? ? ? 3.176100e-01 ? ?3.730000e+00 ? ?-6.327800e-01 > ? ? ? ?Atom coordinates: ? ? ? 153 ? ? C ? ? ? -8.621876e-01 ? 7.024509e+00 ? ?-3.452001e+00 ? ? ? ? ? -4.562500e-01 ? 3.717210e+00 ? ?-1.826720e+00 > ? ? ? ?Atom coordinates: ? ? ? 154 ? ? C ? ? ? -2.612962e+00 ? 6.594823e+00 ? ?1.525198e+01 ? ? ? ? ? ?-1.382720e+00 ? 3.489830e+00 ? ?8.071000e+00 > ? ? ? ?Atom coordinates: ? ? ? 155 ? ? C ? ? ? -3.923903e+00 ? 5.941072e+00 ? ?1.299574e+01 ? ? ? ? ? ?-2.076440e+00 ? 3.143880e+00 ? ?6.877050e+00 > ? ? ? ?Atom coordinates: ? ? ? 156 ? ? C ? ? ? -5.865502e+00 ? 4.083812e+00 ? ?1.312347e+01 ? ? ? ? ? ?-3.103890e+00 ? 2.161060e+00 ? ?6.944640e+00 > ? ? ? ?Atom coordinates: ? ? ? 157 ? ? C ? ? ? -6.576757e+00 ? 2.804769e+00 ? ?1.087923e+01 ? ? ? ? ? ?-3.480270e+00 ? 1.484220e+00 ? ?5.757040e+00 > ? ? ? ?Atom coordinates: ? ? ? 158 ? ? C ? ? ? -7.165369e+00 ? 1.838137e-01 ? ?1.101414e+01 ? ? ? ? ? ?-3.791750e+00 ? 9.727000e-02 ? ?5.828430e+00 > ? ? ? ?Atom coordinates: ? ? ? 159 ? ? C ? ? ? -7.035923e+00 ? -1.285789e+00 ? 8.763529e+00 ? ? ? ? ? ?-3.723250e+00 ? -6.804100e-01 ? 4.637460e+00 > ? ? ? ?Atom coordinates: ? ? ? 160 ? ? C ? ? ? -6.079646e+00 ? -3.780775e+00 ? 8.906884e+00 ? ? ? ? ? ?-3.217210e+00 ? -2.000700e+00 ? 4.713320e+00 > ? ? ? ?Atom coordinates: ? ? ? 161 ? ? C ? ? ? -5.166171e+00 ? -4.950232e+00 ? 6.657808e+00 ? ? ? ? ? ?-2.733820e+00 ? -2.619550e+00 ? 3.523160e+00 > ? ? ? ?Atom coordinates: ? ? ? 162 ? ? C ? ? ? -2.984407e+00 ? -6.500015e+00 ? 6.806624e+00 ? ? ? ? ? ?-1.579280e+00 ? -3.439660e+00 ? 3.601910e+00 > ? ? ? ?Atom coordinates: ? ? ? 163 ? ? C ? ? ? -1.580378e+00 ? -6.976132e+00 ? 4.567015e+00 ? ? ? ? ? ?-8.363000e-01 ? -3.691610e+00 ? 2.416760e+00 > ? ? ? ?Atom coordinates: ? ? ? 164 ? ? C ? ? ? 1.102939e+00 ? ?-7.059337e+00 ? 4.717550e+00 ? ? ? ? ? ?5.836500e-01 ? ?-3.735640e+00 ? 2.496420e+00 > ? ? ? ?Atom coordinates: ? ? ? 165 ? ? C ? ? ? 2.533575e+00 ? ?-6.674872e+00 ? 2.477658e+00 ? ? ? ? ? ?1.340710e+00 ? ?-3.532190e+00 ? 1.311120e+00 > ? ? ? ?Atom coordinates: ? ? ? 166 ? ? C ? ? ? 4.810827e+00 ? ?-5.261281e+00 ? 2.626474e+00 ? ? ? ? ? ?2.545780e+00 ? ?-2.784150e+00 ? 1.389870e+00 > ? ? ? ?Atom coordinates: ? ? ? 167 ? ? C ? ? ? 5.792048e+00 ? ?-4.150746e+00 ? 3.805908e-01 ? ? ? ? ? ?3.065020e+00 ? ?-2.196480e+00 ? 2.014000e-01 > ? ? ? ?Atom coordinates: ? ? ? 168 ? ? C ? ? ? 6.902338e+00 ? ?-1.717685e+00 ? 5.242667e-01 ? ? ? ? ? ?3.652560e+00 ? ?-9.089600e-01 ? 2.774300e-01 > ? ? ? ?Atom coordinates: ? ? ? 169 ? ? C ? ? ? 7.113931e+00 ? ?-2.553020e-01 ? -1.725792e+00 ? ? ? ? ? 3.764530e+00 ? ?-1.351000e-01 ? -9.132500e-01 > ? ? ? ?Atom coordinates: ? ? ? 170 ? ? C ? ? ? 6.690481e+00 ? ?2.388803e+00 ? ?-1.589430e+00 ? ? ? ? ? 3.540450e+00 ? ?1.264100e+00 ? ?-8.410900e-01 > ? ? ? ?Atom coordinates: ? ? ? 171 ? ? C ? ? ? 6.063545e+00 ? ?3.716335e+00 ? ?-3.840509e+00 ? ? ? ? ? 3.208690e+00 ? ?1.966600e+00 ? ?-2.032310e+00 > ? ? ? ?Atom coordinates: ? ? ? 172 ? ? C ? ? ? 4.242397e+00 ? ?5.689739e+00 ? ?-3.711252e+00 ? ? ? ? ? 2.244980e+00 ? ?3.010880e+00 ? ?-1.963910e+00 > ? ? ? ?Atom coordinates: ? ? ? 173 ? ? C ? ? ? 2.983859e+00 ? ?6.433611e+00 ? ?-5.962407e+00 ? ? ? ? ? 1.578990e+00 ? ?3.404520e+00 ? ?-3.155170e+00 > ? ? ? ?Atom coordinates: ? ? ? 174 ? ? C ? ? ? 3.782665e-01 ? ?7.068426e+00 ? ?-5.836892e+00 ? ? ? ? ? 2.001700e-01 ? ?3.740450e+00 ? ?-3.088750e+00 > ? ? ? ?Atom coordinates: ? ? ? 175 ? ? C ? ? ? -1.083966e+00 ? 6.980214e+00 ? ?-8.094548e+00 ? ? ? ? ? -5.736100e-01 ? 3.693770e+00 ? ?-4.283450e+00 > ? ? ? ?Atom coordinates: ? ? ? 176 ? ? C ? ? ? -2.824952e+00 ? 6.514302e+00 ? ?1.061427e+01 ? ? ? ? ? ?-1.494900e+00 ? 3.447220e+00 ? ?5.616830e+00 > ? ? ? ?Atom coordinates: ? ? ? 177 ? ? C ? ? ? -4.101802e+00 ? 5.794467e+00 ? ?8.354631e+00 ? ? ? ? ? ?-2.170580e+00 ? 3.066300e+00 ? ?4.421080e+00 > ? ? ? ?Atom coordinates: ? ? ? 178 ? ? C ? ? ? -5.968530e+00 ? 3.882783e+00 ? ?8.483888e+00 ? ? ? ? ? ?-3.158410e+00 ? 2.054680e+00 ? ?4.489480e+00 > ? ? ? ?Atom coordinates: ? ? ? 179 ? ? C ? ? ? -6.643975e+00 ? 2.575432e+00 ? ?6.228462e+00 ? ? ? ? ? ?-3.515840e+00 ? 1.362860e+00 ? ?3.295960e+00 > ? ? ? ?Atom coordinates: ? ? ? 180 ? ? C ? ? ? -7.139650e+00 ? -5.748547e-02 ? 6.364144e+00 ? ? ? ? ? ?-3.778140e+00 ? -3.042000e-02 ? 3.367760e+00 > ? ? ? ?Atom coordinates: ? ? ? 181 ? ? C ? ? ? -6.976415e+00 ? -1.521532e+00 ? 4.119811e+00 ? ? ? ? ? ?-3.691760e+00 ? -8.051600e-01 ? 2.180110e+00 > ? ? ? ?Atom coordinates: ? ? ? 182 ? ? C ? ? ? -5.930301e+00 ? -3.994503e+00 ? 4.262882e+00 ? ? ? ? ? ?-3.138180e+00 ? -2.113800e+00 ? 2.255820e+00 > ? ? ? ?Atom coordinates: ? ? ? 183 ? ? C ? ? ? -4.974931e+00 ? -5.123312e+00 ? 2.020136e+00 ? ? ? ? ? ?-2.632620e+00 ? -2.711140e+00 ? 1.069010e+00 > ? ? ? ?Atom coordinates: ? ? ? 184 ? ? C ? ? ? -2.740216e+00 ? -6.600228e+00 ? 2.168971e+00 ? ? ? ? ? ?-1.450060e+00 ? -3.492690e+00 ? 1.147770e+00 > ? ? ? ?Atom coordinates: ? ? ? 185 ? ? C ? ? ? -1.314909e+00 ? -7.018878e+00 ? -7.545677e-02 ? ? ? ? ? -6.958200e-01 ? -3.714230e+00 ? -3.993000e-02 > ? ? ? ?Atom coordinates: ? ? ? 186 ? ? C ? ? ? 1.358902e+00 ? ?-7.010336e+00 ? 7.543787e-02 ? ? ? ? ? ?7.191000e-01 ? ?-3.709710e+00 ? 3.992000e-02 > ? ? ? ?Atom coordinates: ? ? ? 187 ? ? C ? ? ? 2.781545e+00 ? ?-6.582729e+00 ? -2.168971e+00 ? ? ? ? ? 1.471930e+00 ? ?-3.483430e+00 ? -1.147770e+00 > ? ? ? ?Atom coordinates: ? ? ? 188 ? ? C ? ? ? 5.007113e+00 ? ?-5.092018e+00 ? -2.020155e+00 ? ? ? ? ? 2.649650e+00 ? ?-2.694580e+00 ? -1.069020e+00 > ? ? ? ?Atom coordinates: ? ? ? 189 ? ? C ? ? ? 5.955434e+00 ? ?-3.957276e+00 ? -4.262882e+00 ? ? ? ? ? 3.151480e+00 ? ?-2.094100e+00 ? -2.255820e+00 > ? ? ? ?Atom coordinates: ? ? ? 190 ? ? C ? ? ? 6.986015e+00 ? ?-1.477804e+00 ? -4.119811e+00 ? ? ? ? ? 3.696840e+00 ? ?-7.820200e-01 ? -2.180110e+00 > ? ? ? ?Atom coordinates: ? ? ? 191 ? ? C ? ? ? 7.139933e+00 ? ?-1.273675e-02 ? -6.364144e+00 ? ? ? ? ? 3.778290e+00 ? ?-6.740000e-03 ? -3.367760e+00 > ? ? ? ?Atom coordinates: ? ? ? 192 ? ? C ? ? ? 6.627496e+00 ? ?2.616968e+00 ? ?-6.228462e+00 ? ? ? ? ? 3.507120e+00 ? ?1.384840e+00 ? ?-3.295960e+00 > ? ? ? ?Atom coordinates: ? ? ? 193 ? ? C ? ? ? 5.943888e+00 ? ?3.920086e+00 ? ?-8.483869e+00 ? ? ? ? ? 3.145370e+00 ? ?2.074420e+00 ? ?-4.489470e+00 > ? ? ? ?Atom coordinates: ? ? ? 194 ? ? C ? ? ? 4.065406e+00 ? ?5.820224e+00 ? ?-8.354593e+00 ? ? ? ? ? 2.151320e+00 ? ?3.079930e+00 ? ?-4.421060e+00 > ? ? ? ?Atom coordinates: ? ? ? 195 ? ? C ? ? ? 2.784077e+00 ? ?6.532084e+00 ? ?-1.061423e+01 ? ? ? ? ? 1.473270e+00 ? ?3.456630e+00 ? ?-5.616810e+00 > ? ? ? ?Atom coordinates: ? ? ? 196 ? ? C ? ? ? 1.562426e-01 ? ?7.075683e+00 ? ?-1.048885e+01 ? ? ? ? ? 8.268000e-02 ? ?3.744290e+00 ? ?-5.550460e+00 > ? ? ? ?Atom coordinates: ? ? ? 197 ? ? C ? ? ? -5.844923e-02 ? 7.063116e+00 ? ?-1.512614e+01 ? ? ? ? ? -3.093000e-02 ? 3.737640e+00 ? ?-8.004410e+00 > ? ? ? ?Atom coordinates: ? ? ? 198 ? ? C ? ? ? -2.899407e-01 ? 7.068559e+00 ? ?-1.977330e+01 ? ? ? ? ? -1.534300e-01 ? 3.740520e+00 ? ?-1.046358e+01 > ? ? ? ?Atom coordinates: ? ? ? 199 ? ? C ? ? ? -5.006640e-01 ? 7.030688e+00 ? ?-2.442926e+01 ? ? ? ? ? -2.649400e-01 ? 3.720480e+00 ? ?-1.292741e+01 > ? ? ? ?Atom coordinates: ? ? ? 200 ? ? C ? ? ? -7.142220e-01 ? 6.986242e+00 ? ?-2.905267e+01 ? ? ? ? ? -3.779500e-01 ? 3.696960e+00 ? ?-1.537401e+01 > ? ? ? ?Atom coordinates: ? ? ? 201 ? ? C ? ? ? -9.588660e-01 ? 6.929248e+00 ? ?-3.372282e+01 ? ? ? ? ? -5.074100e-01 ? 3.666800e+00 ? ?-1.784535e+01 > ? ? ? ?Atom coordinates: ? ? ? 202 ? ? C ? ? ? -3.024110e+00 ? 6.414600e+00 ? ?5.962426e+00 ? ? ? ? ? ?-1.600290e+00 ? 3.394460e+00 ? ?3.155180e+00 > ? ? ? ?Atom coordinates: ? ? ? 203 ? ? C ? ? ? -4.277981e+00 ? 5.662905e+00 ? ?3.711271e+00 ? ? ? ? ? ?-2.263810e+00 ? 2.996680e+00 ? ?1.963920e+00 > ? ? ? ?Atom coordinates: ? ? ? 204 ? ? C ? ? ? -6.086921e+00 ? 3.678314e+00 ? ?3.840547e+00 ? ? ? ? ? ?-3.221060e+00 ? 1.946480e+00 ? ?2.032330e+00 > ? ? ? ?Atom coordinates: ? ? ? 205 ? ? C ? ? ? -6.705523e+00 ? 2.346870e+00 ? ?1.589430e+00 ? ? ? ? ? ?-3.548410e+00 ? 1.241910e+00 ? ?8.410900e-01 > ? ? ? ?Atom coordinates: ? ? ? 206 ? ? C ? ? ? -7.112079e+00 ? -2.998617e-01 ? 1.725811e+00 ? ? ? ? ? ?-3.763550e+00 ? -1.586800e-01 ? 9.132600e-01 > ? ? ? ?Atom coordinates: ? ? ? 207 ? ? C ? ? ? -6.891246e+00 ? -1.760866e+00 ? -5.242667e-01 ? ? ? ? ? -3.646690e+00 ? -9.318100e-01 ? -2.774300e-01 > ? ? ? ?Atom coordinates: ? ? ? 208 ? ? C ? ? ? -5.765725e+00 ? -4.186934e+00 ? -3.805908e-01 ? ? ? ? ? -3.051090e+00 ? -2.215630e+00 ? -2.014000e-01 > ? ? ? ?Atom coordinates: ? ? ? 209 ? ? C ? ? ? -4.777643e+00 ? -5.291347e+00 ? -2.626455e+00 ? ? ? ? ? -2.528220e+00 ? -2.800060e+00 ? -1.389860e+00 > ? ? ? ?Atom coordinates: ? ? ? 210 ? ? C ? ? ? -2.491661e+00 ? -6.690802e+00 ? -2.477658e+00 ? ? ? ? ? -1.318530e+00 ? -3.540620e+00 ? -1.311120e+00 > ? ? ? ?Atom coordinates: ? ? ? 211 ? ? C ? ? ? -1.058643e+00 ? -7.066215e+00 ? -4.717550e+00 ? ? ? ? ? -5.602100e-01 ? -3.739280e+00 ? -2.496420e+00 > ? ? ? ?Atom coordinates: ? ? ? 212 ? ? C ? ? ? 1.624087e+00 ? ?-6.965890e+00 ? -4.567015e+00 ? ? ? ? ? 8.594300e-01 ? ?-3.686190e+00 ? -2.416760e+00 > ? ? ? ?Atom coordinates: ? ? ? 213 ? ? C ? ? ? 3.025093e+00 ? ?-6.480929e+00 ? -6.806624e+00 ? ? ? ? ? 1.600810e+00 ? ?-3.429560e+00 ? -3.601910e+00 > ? ? ? ?Atom coordinates: ? ? ? 214 ? ? C ? ? ? 5.197276e+00 ? ?-4.917729e+00 ? -6.657827e+00 ? ? ? ? ? 2.750280e+00 ? ?-2.602350e+00 ? -3.523170e+00 > ? ? ? ?Atom coordinates: ? ? ? 215 ? ? C ? ? ? 6.103456e+00 ? ?-3.742622e+00 ? -8.906903e+00 ? ? ? ? ? 3.229810e+00 ? ?-1.980510e+00 ? -4.713330e+00 > ? ? ? ?Atom coordinates: ? ? ? 216 ? ? C ? ? ? 7.044011e+00 ? ?-1.241663e+00 ? -8.763529e+00 ? ? ? ? ? 3.727530e+00 ? ?-6.570600e-01 ? -4.637460e+00 > ? ? ? ?Atom coordinates: ? ? ? 217 ? ? C ? ? ? 7.164122e+00 ? ?2.287325e-01 ? ?-1.101414e+01 ? ? ? ? ? 3.791090e+00 ? ?1.210400e-01 ? ?-5.828430e+00 > ? ? ? ?Atom coordinates: ? ? ? 218 ? ? C ? ? ? 6.558862e+00 ? ?2.845909e+00 ? ?-1.087923e+01 ? ? ? ? ? 3.470800e+00 ? ?1.505990e+00 ? ?-5.757040e+00 > ? ? ? ?Atom coordinates: ? ? ? 219 ? ? C ? ? ? 5.839613e+00 ? ?4.120491e+00 ? ?-1.312347e+01 ? ? ? ? ? 3.090190e+00 ? ?2.180470e+00 ? ?-6.944640e+00 > ? ? ? ?Atom coordinates: ? ? ? 220 ? ? C ? ? ? 3.886619e+00 ? ?5.965733e+00 ? ?-1.299572e+01 ? ? ? ? ? 2.056710e+00 ? ?3.156930e+00 ? ?-6.877040e+00 > ? ? ? ?Atom coordinates: ? ? ? 221 ? ? C ? ? ? 2.571596e+00 ? ?6.611283e+00 ? ?-1.525194e+01 ? ? ? ? ? 1.360830e+00 ? ?3.498540e+00 ? ?-8.070980e+00 > ? ? ? ?Atom coordinates: ? ? ? 222 ? ? C ? ? ? 3.700859e+00 ? ?6.087413e+00 ? ?-1.765155e+01 ? ? ? ? ? 1.958410e+00 ? ?3.221320e+00 ? ?-9.340800e+00 > ? ? ? ?Atom coordinates: ? ? ? 223 ? ? C ? ? ? 2.380923e+00 ? ?6.703747e+00 ? ?-1.989695e+01 ? ? ? ? ? 1.259930e+00 ? ?3.547470e+00 ? ?-1.052901e+01 > ? ? ? ?Atom coordinates: ? ? ? 224 ? ? C ? ? ? 3.514475e+00 ? ?6.190667e+00 ? ?-2.228310e+01 ? ? ? ? ? 1.859780e+00 ? ?3.275960e+00 ? ?-1.179171e+01 > ? ? ? ?Atom coordinates: ? ? ? 225 ? ? C ? ? ? 2.159201e+00 ? ?6.763254e+00 ? ?-2.455438e+01 ? ? ? ? ? 1.142600e+00 ? ?3.578960e+00 ? ?-1.299362e+01 > ? ? ? ?Atom coordinates: ? ? ? 226 ? ? C ? ? ? 3.321723e+00 ? ?6.326917e+00 ? ?-2.693172e+01 ? ? ? ? ? 1.757780e+00 ? ?3.348060e+00 ? ?-1.425165e+01 > ? ? ? ?Atom coordinates: ? ? ? 227 ? ? C ? ? ? 1.944831e+00 ? ?6.798347e+00 ? ?-2.917658e+01 ? ? ? ? ? 1.029160e+00 ? ?3.597530e+00 ? ?-1.543958e+01 > ? ? ? ?Atom coordinates: ? ? ? 228 ? ? C ? ? ? 3.115969e+00 ? ?6.359325e+00 ? ?-3.159144e+01 ? ? ? ? ? 1.648900e+00 ? ?3.365210e+00 ? ?-1.671747e+01 > ? ? ? ?Atom coordinates: ? ? ? 229 ? ? C ? ? ? 1.746296e+00 ? ?6.833855e+00 ? ?-3.383111e+01 ? ? ? ? ? 9.241000e-01 ? ?3.616320e+00 ? ?-1.790265e+01 > ? ? ? ?Atom coordinates: ? ? ? 230 ? ? C ? ? ? 2.939847e+00 ? ?6.475506e+00 ? ?-3.620264e+01 ? ? ? ? ? 1.555700e+00 ? ?3.426690e+00 ? ?-1.915761e+01 > ? ? ? ?Atom coordinates: ? ? ? 231 ? ? C ? ? ? -3.217675e+00 ? 6.307112e+00 ? ?1.321863e+00 ? ? ? ? ? ?-1.702720e+00 ? 3.337580e+00 ? ?6.995000e-01 > ? ? ? ?Atom coordinates: ? ? ? 232 ? ? C ? ? ? -4.447036e+00 ? 5.506379e+00 ? ?-9.354522e-01 ? ? ? ? ? -2.353270e+00 ? 2.913850e+00 ? ?-4.950200e-01 > ? ? ? ?Atom coordinates: ? ? ? 233 ? ? C ? ? ? -6.180387e+00 ? 3.467988e+00 ? ?-8.052690e-01 ? ? ? ? ? -3.270520e+00 ? 1.835180e+00 ? ?-4.261300e-01 > ? ? ? ?Atom coordinates: ? ? ? 234 ? ? C ? ? ? -6.764237e+00 ? 2.118837e+00 ? ?-3.057747e+00 ? ? ? ? ? -3.579480e+00 ? 1.121240e+00 ? ?-1.618090e+00 > ? ? ? ?Atom coordinates: ? ? ? 235 ? ? C ? ? ? -7.079821e+00 ? -5.450915e-01 ? -2.921044e+00 ? ? ? ? ? -3.746480e+00 ? -2.884500e-01 ? -1.545750e+00 > ? ? ? ?Atom coordinates: ? ? ? 236 ? ? C ? ? ? -6.814031e+00 ? -1.993963e+00 ? -5.165340e+00 ? ? ? ? ? -3.605830e+00 ? -1.055160e+00 ? -2.733380e+00 > ? ? ? ?Atom coordinates: ? ? ? 237 ? ? C ? ? ? -5.602282e+00 ? -4.389059e+00 ? -5.021853e+00 ? ? ? ? ? -2.964600e+00 ? -2.322590e+00 ? -2.657450e+00 > ? ? ? ?Atom coordinates: ? ? ? 238 ? ? C ? ? ? -4.568753e+00 ? -5.449498e+00 ? -7.264485e+00 ? ? ? ? ? -2.417680e+00 ? -2.883750e+00 ? -3.844200e+00 > ? ? ? ?Atom coordinates: ? ? ? 239 ? ? C ? ? ? -2.242122e+00 ? -6.767487e+00 ? -7.115499e+00 ? ? ? ? ? -1.186480e+00 ? -3.581200e+00 ? -3.765360e+00 > ? ? ? ?Atom coordinates: ? ? ? 240 ? ? C ? ? ? -7.903780e-01 ? -7.091405e+00 ? -9.363480e+00 ? ? ? ? ? -4.182500e-01 ? -3.752610e+00 ? -4.954940e+00 > ? ? ? ?Atom coordinates: ? ? ? 241 ? ? C ? ? ? 1.875969e+00 ? ?-6.899239e+00 ? -9.212434e+00 ? ? ? ? ? 9.927200e-01 ? ?-3.650920e+00 ? -4.875010e+00 > ? ? ? ?Atom coordinates: ? ? ? 242 ? ? C ? ? ? 3.266052e+00 ? ?-6.383344e+00 ? -1.145509e+01 ? ? ? ? ? 1.728320e+00 ? ?-3.377920e+00 ? -6.061770e+00 > ? ? ? ?Atom coordinates: ? ? ? 243 ? ? C ? ? ? 5.392447e+00 ? ?-4.739017e+00 ? -1.130670e+01 ? ? ? ? ? 2.853560e+00 ? ?-2.507780e+00 ? -5.983250e+00 > ? ? ? ?Atom coordinates: ? ? ? 244 ? ? C ? ? ? 6.252820e+00 ? ?-3.539816e+00 ? -1.354268e+01 ? ? ? ? ? 3.308850e+00 ? ?-1.873190e+00 ? -7.166480e+00 > ? ? ? ?Atom coordinates: ? ? ? 245 ? ? C ? ? ? 7.113307e+00 ? ?-9.987392e-01 ? -1.340026e+01 ? ? ? ? ? 3.764200e+00 ? ?-5.285100e-01 ? -7.091110e+00 > ? ? ? ?Atom coordinates: ? ? ? 246 ? ? C ? ? ? 7.160645e+00 ? ?4.781007e-01 ? ?-1.565268e+01 ? ? ? ? ? 3.789250e+00 ? ?2.530000e-01 ? ?-8.283040e+00 > ? ? ? ?Atom coordinates: ? ? ? 247 ? ? C ? ? ? 6.471972e+00 ? ?3.054062e+00 ? ?-1.551768e+01 ? ? ? ? ? 3.424820e+00 ? ?1.616140e+00 ? ?-8.211600e+00 > ? ? ? ?Atom coordinates: ? ? ? 248 ? ? C ? ? ? 5.715666e+00 ? ?4.316324e+00 ? ?-1.777943e+01 ? ? ? ? ? 3.024600e+00 ? ?2.284100e+00 ? ?-9.408470e+00 > ? ? ? ?Atom coordinates: ? ? ? 249 ? ? C ? ? ? 6.400219e+00 ? ?3.288369e+00 ? ?-2.015850e+01 ? ? ? ? ? 3.386850e+00 ? ?1.740130e+00 ? ?-1.066742e+01 > ? ? ? ?Atom coordinates: ? ? ? 250 ? ? C ? ? ? 5.574768e+00 ? ?4.501706e+00 ? ?-2.241157e+01 ? ? ? ? ? 2.950040e+00 ? ?2.382200e+00 ? ?-1.185969e+01 > ? ? ? ?Atom coordinates: ? ? ? 251 ? ? C ? ? ? 6.305903e+00 ? ?3.495918e+00 ? ?-2.481974e+01 ? ? ? ? ? 3.336940e+00 ? ?1.849960e+00 ? ?-1.313404e+01 > ? ? ? ?Atom coordinates: ? ? ? 252 ? ? C ? ? ? 5.472817e+00 ? ?4.689355e+00 ? ?-2.705852e+01 ? ? ? ? ? 2.896090e+00 ? ?2.481500e+00 ? ?-1.431875e+01 > ? ? ? ?Atom coordinates: ? ? ? 253 ? ? C ? ? ? 6.191631e+00 ? ?3.677086e+00 ? ?-2.944630e+01 ? ? ? ? ? 3.276470e+00 ? ?1.945830e+00 ? ?-1.558231e+01 > ? ? ? ?Atom coordinates: ? ? ? 254 ? ? C ? ? ? 5.297035e+00 ? ?4.827551e+00 ? ?-3.173540e+01 ? ? ? ? ? 2.803070e+00 ? ?2.554630e+00 ? ?-1.679365e+01 > ? ? ? ?Atom coordinates: ? ? ? 255 ? ? C ? ? ? 6.122108e+00 ? ?3.926813e+00 ? ?-3.412683e+01 ? ? ? ? ? 3.239680e+00 ? ?2.077980e+00 ? ?-1.805914e+01 > ? ? ? ?Atom coordinates: ? ? ? 256 ? ? C ? ? ? 5.185484e+00 ? ?5.097555e+00 ? ?-3.632020e+01 ? ? ? ? ? 2.744040e+00 ? ?2.697510e+00 ? ?-1.921982e+01 > ? ? ? ?Atom coordinates: ? ? ? 257 ? ? C ? ? ? -3.415661e+00 ? 6.196223e+00 ? ?-3.325956e+00 ? ? ? ? ? -1.807490e+00 ? 3.278900e+00 ? ?-1.760020e+00 > ? ? ? ?Atom coordinates: ? ? ? 258 ? ? C ? ? ? -4.612784e+00 ? 5.356278e+00 ? ?-5.576771e+00 ? ? ? ? ? -2.440980e+00 ? 2.834420e+00 ? ?-2.951100e+00 > ? ? ? ?Atom coordinates: ? ? ? 259 ? ? C ? ? ? -6.281147e+00 ? 3.254524e+00 ? ?-5.446399e+00 ? ? ? ? ? -3.323840e+00 ? 1.722220e+00 ? ?-2.882110e+00 > ? ? ? ?Atom coordinates: ? ? ? 260 ? ? C ? ? ? -6.806472e+00 ? 1.880391e+00 ? ?-7.697516e+00 ? ? ? ? ? -3.601830e+00 ? 9.950600e-01 ? ?-4.073350e+00 > ? ? ? ?Atom coordinates: ? ? ? 261 ? ? C ? ? ? -7.031104e+00 ? -7.830269e-01 ? -7.560020e+00 ? ? ? ? ? -3.720700e+00 ? -4.143600e-01 ? -4.000590e+00 > ? ? ? ?Atom coordinates: ? ? ? 262 ? ? C ? ? ? -6.716484e+00 ? -2.228667e+00 ? -9.813272e+00 ? ? ? ? ? -3.554210e+00 ? -1.179360e+00 ? -5.192960e+00 > ? ? ? ?Atom coordinates: ? ? ? 263 ? ? C ? ? ? -5.425971e+00 ? -4.573043e+00 ? -9.669143e+00 ? ? ? ? ? -2.871300e+00 ? -2.419950e+00 ? -5.116690e+00 > ? ? ? ?Atom coordinates: ? ? ? 264 ? ? C ? ? ? -4.370578e+00 ? -5.608575e+00 ? -1.191115e+01 ? ? ? ? ? -2.312810e+00 ? -2.967930e+00 ? -6.303110e+00 > ? ? ? ?Atom coordinates: ? ? ? 265 ? ? C ? ? ? -1.985989e+00 ? -6.851883e+00 ? -1.176275e+01 ? ? ? ? ? -1.050940e+00 ? -3.625860e+00 ? -6.224580e+00 > ? ? ? ?Atom coordinates: ? ? ? 266 ? ? C ? ? ? -5.295958e-01 ? -7.116180e+00 ? -1.399767e+01 ? ? ? ? ? -2.802500e-01 ? -3.765720e+00 ? -7.407250e+00 > ? ? ? ?Atom coordinates: ? ? ? 267 ? ? C ? ? ? 2.133917e+00 ? ?-6.834573e+00 ? -1.384687e+01 ? ? ? ? ? 1.129220e+00 ? ?-3.616700e+00 ? -7.327450e+00 > ? ? ? ?Atom coordinates: ? ? ? 268 ? ? C ? ? ? 3.503080e+00 ? ?-6.250647e+00 ? -1.609642e+01 ? ? ? ? ? 1.853750e+00 ? ?-3.307700e+00 ? -8.517860e+00 > ? ? ? ?Atom coordinates: ? ? ? 269 ? ? C ? ? ? 5.555663e+00 ? ?-4.549686e+00 ? -1.594719e+01 ? ? ? ? ? 2.939930e+00 ? ?-2.407590e+00 ? -8.438890e+00 > ? ? ? ?Atom coordinates: ? ? ? 270 ? ? C ? ? ? 6.396572e+00 ? ?-3.328790e+00 ? -1.819774e+01 ? ? ? ? ? 3.384920e+00 ? ?-1.761520e+00 ? -9.629830e+00 > ? ? ? ?Atom coordinates: ? ? ? 271 ? ? C ? ? ? 7.169621e+00 ? ?-7.545110e-01 ? -1.805565e+01 ? ? ? ? ? 3.794000e+00 ? ?-3.992700e-01 ? -9.554640e+00 > ? ? ? ?Atom coordinates: ? ? ? 272 ? ? C ? ? ? 7.183378e+00 ? ?7.120677e-01 ? ?-2.029073e+01 ? ? ? ? ? 3.801280e+00 ? ?3.768100e-01 ? ?-1.073739e+01 > ? ? ? ?Atom coordinates: ? ? ? 273 ? ? C ? ? ? 7.198723e+00 ? ?-5.220746e-01 ? -2.268856e+01 ? ? ? ? ? 3.809400e+00 ? ?-2.762700e-01 ? -1.200627e+01 > ? ? ? ?Atom coordinates: ? ? ? 274 ? ? C ? ? ? 7.178295e+00 ? ?9.583935e-01 ? ?-2.495128e+01 ? ? ? ? ? 3.798590e+00 ? ?5.071600e-01 ? ?-1.320365e+01 > ? ? ? ?Atom coordinates: ? ? ? 275 ? ? C ? ? ? 7.265166e+00 ? ?-2.659034e-01 ? -2.732674e+01 ? ? ? ? ? 3.844560e+00 ? ?-1.407100e-01 ? -1.446069e+01 > ? ? ? ?Atom coordinates: ? ? ? 276 ? ? C ? ? ? 7.130277e+00 ? ?1.197104e+00 ? ?-2.957548e+01 ? ? ? ? ? 3.773180e+00 ? ?6.334800e-01 ? ?-1.565067e+01 > ? ? ? ?Atom coordinates: ? ? ? 277 ? ? C ? ? ? 7.259251e+00 ? ?-1.836814e-02 ? -3.200331e+01 ? ? ? ? ? 3.841430e+00 ? ?-9.720000e-03 ? -1.693542e+01 > ? ? ? ?Atom coordinates: ? ? ? 278 ? ? C ? ? ? 7.213368e+00 ? ?1.420073e+00 ? ?-3.423339e+01 ? ? ? ? ? 3.817150e+00 ? ?7.514700e-01 ? ?-1.811553e+01 > ? ? ? ?Atom coordinates: ? ? ? 279 ? ? C ? ? ? 7.562590e+00 ? ?1.122875e-01 ? ?-3.655881e+01 ? ? ? ? ? 4.001950e+00 ? ?5.942000e-02 ? ?-1.934609e+01 > ? ? ? ?Atom coordinates: ? ? ? 280 ? ? C ? ? ? -3.596451e+00 ? 6.069895e+00 ? ?-7.967709e+00 ? ? ? ? ? -1.903160e+00 ? 3.212050e+00 ? ?-4.216330e+00 > ? ? ? ?Atom coordinates: ? ? ? 281 ? ? C ? ? ? -4.772862e+00 ? 5.191361e+00 ? ?-1.022752e+01 ? ? ? ? ? -2.525690e+00 ? 2.747150e+00 ? ?-5.412170e+00 > ? ? ? ?Atom coordinates: ? ? ? 282 ? ? C ? ? ? -6.365524e+00 ? 3.036185e+00 ? ?-1.009624e+01 ? ? ? ? ? -3.368490e+00 ? 1.606680e+00 ? ?-5.342700e+00 > ? ? ? ?Atom coordinates: ? ? ? 283 ? ? C ? ? ? -6.857287e+00 ? 1.653907e+00 ? ?-1.234241e+01 ? ? ? ? ? -3.628720e+00 ? 8.752100e-01 ? ?-6.531320e+00 > ? ? ? ?Atom coordinates: ? ? ? 284 ? ? C ? ? ? -6.991647e+00 ? -1.032565e+00 ? -1.220533e+01 ? ? ? ? ? -3.699820e+00 ? -5.464100e-01 ? -6.458780e+00 > ? ? ? ?Atom coordinates: ? ? ? 285 ? ? C ? ? ? -6.615138e+00 ? -2.457929e+00 ? -1.444703e+01 ? ? ? ? ? -3.500580e+00 ? -1.300680e+00 ? -7.645040e+00 > ? ? ? ?Atom coordinates: ? ? ? 286 ? ? C ? ? ? -5.247240e+00 ? -4.756120e+00 ? -1.430275e+01 ? ? ? ? ? -2.776720e+00 ? -2.516830e+00 ? -7.568690e+00 > ? ? ? ?Atom coordinates: ? ? ? 287 ? ? C ? ? ? -4.140711e+00 ? -5.749001e+00 ? -1.655636e+01 ? ? ? ? ? -2.191170e+00 ? -3.042240e+00 ? -8.761250e+00 > ? ? ? ?Atom coordinates: ? ? ? 288 ? ? C ? ? ? -1.733880e+00 ? -6.899163e+00 ? -1.640690e+01 ? ? ? ? ? -9.175300e-01 ? -3.650880e+00 ? -8.682160e+00 > ? ? ? ?Atom coordinates: ? ? ? 289 ? ? C ? ? ? -2.700419e-01 ? -7.140217e+00 ? -1.865194e+01 ? ? ? ? ? -1.429000e-01 ? -3.778440e+00 ? -9.870180e+00 > ? ? ? ?Atom coordinates: ? ? ? 290 ? ? C ? ? ? 2.395304e+00 ? ?-6.763481e+00 ? -1.850148e+01 ? ? ? ? ? 1.267540e+00 ? ?-3.579080e+00 ? -9.790560e+00 > ? ? ? ?Atom coordinates: ? ? ? 291 ? ? C ? ? ? 3.735554e+00 ? ?-6.144086e+00 ? -2.072956e+01 ? ? ? ? ? 1.976770e+00 ? ?-3.251310e+00 ? -1.096961e+01 > ? ? ? ?Atom coordinates: ? ? ? 292 ? ? C ? ? ? 5.747489e+00 ? ?-4.362679e+00 ? -2.058146e+01 ? ? ? ? ? 3.041440e+00 ? ?-2.308630e+00 ? -1.089124e+01 > ? ? ? ?Atom coordinates: ? ? ? 293 ? ? C ? ? ? 6.518025e+00 ? ?-3.093557e+00 ? -2.283103e+01 ? ? ? ? ? 3.449190e+00 ? ?-1.637040e+00 ? -1.208166e+01 > ? ? ? ?Atom coordinates: ? ? ? 294 ? ? C ? ? ? 5.920607e+00 ? ?-4.165580e+00 ? -2.524279e+01 ? ? ? ? ? 3.133050e+00 ? ?-2.204330e+00 ? -1.335791e+01 > ? ? ? ?Atom coordinates: ? ? ? 295 ? ? C ? ? ? 6.659130e+00 ? ?-2.895892e+00 ? -2.746549e+01 ? ? ? ? ? 3.523860e+00 ? ?-1.532440e+00 ? -1.453411e+01 > ? ? ? ?Atom coordinates: ? ? ? 296 ? ? C ? ? ? 6.034652e+00 ? ?-3.948847e+00 ? -2.986973e+01 ? ? ? ? ? 3.193400e+00 ? ?-2.089640e+00 ? -1.580638e+01 > ? ? ? ?Atom coordinates: ? ? ? 297 ? ? C ? ? ? 6.745888e+00 ? ?-2.660810e+00 ? -3.214447e+01 ? ? ? ? ? 3.569770e+00 ? ?-1.408040e+00 ? -1.701012e+01 > ? ? ? ?Atom coordinates: ? ? ? 298 ? ? C ? ? ? 6.270905e+00 ? ?-3.769040e+00 ? -3.451751e+01 ? ? ? ? ? 3.318420e+00 ? ?-1.994490e+00 ? -1.826588e+01 > ? ? ? ?Atom coordinates: ? ? ? 299 ? ? C ? ? ? 7.117446e+00 ? ?-2.434440e+00 ? -3.669672e+01 ? ? ? ? ? 3.766390e+00 ? ?-1.288250e+00 ? -1.941907e+01 > ? ? ? ?Atom coordinates: ? ? ? 300 ? ? C ? ? ? -1.296862e+00 ? 6.948353e+00 ? ?-1.273798e+01 ? ? ? ? ? -6.862700e-01 ? 3.676910e+00 ? ?-6.740650e+00 > ? ? ? ?Atom coordinates: ? ? ? 301 ? ? C ? ? ? -3.792888e+00 ? 5.947460e+00 ? ?-1.261182e+01 ? ? ? ? ? -2.007110e+00 ? 3.147260e+00 ? ?-6.673890e+00 > ? ? ? ?Atom coordinates: ? ? ? 302 ? ? C ? ? ? -4.924154e+00 ? 5.015636e+00 ? ?-1.486307e+01 ? ? ? ? ? -2.605750e+00 ? 2.654160e+00 ? ?-7.865200e+00 > ? ? ? ?Atom coordinates: ? ? ? 303 ? ? C ? ? ? -6.439960e+00 ? 2.816089e+00 ? ?-1.473094e+01 ? ? ? ? ? -3.407880e+00 ? 1.490210e+00 ? ?-7.795280e+00 > ? ? ? ?Atom coordinates: ? ? ? 304 ? ? C ? ? ? -6.881211e+00 ? 1.406504e+00 ? ?-1.699189e+01 ? ? ? ? ? -3.641380e+00 ? 7.442900e-01 ? ?-8.991720e+00 > ? ? ? ?Atom coordinates: ? ? ? 305 ? ? C ? ? ? -6.922010e+00 ? -1.264548e+00 ? -1.685345e+01 ? ? ? ? ? -3.662970e+00 ? -6.691700e-01 ? -8.918460e+00 > ? ? ? ?Atom coordinates: ? ? ? 306 ? ? C ? ? ? -6.525111e+00 ? -2.684205e+00 ? -1.909908e+01 ? ? ? ? ? -3.452940e+00 ? -1.420420e+00 ? -1.010680e+01 > ? ? ? ?Atom coordinates: ? ? ? 307 ? ? C ? ? ? -5.065713e+00 ? -4.949250e+00 ? -1.895547e+01 ? ? ? ? ? -2.680660e+00 ? -2.619030e+00 ? -1.003080e+01 > ? ? ? ?Atom coordinates: ? ? ? 308 ? ? C ? ? ? -3.931216e+00 ? -5.891713e+00 ? -2.118695e+01 ? ? ? ? ? -2.080310e+00 ? -3.117760e+00 ? -1.121165e+01 > ? ? ? ?Atom coordinates: ? ? ? 309 ? ? C ? ? ? -1.474705e+00 ? -6.966041e+00 ? -2.103775e+01 ? ? ? ? ? -7.803800e-01 ? -3.686270e+00 ? -1.113270e+01 > ? ? ? ?Atom coordinates: ? ? ? 310 ? ? C ? ? ? 7.766775e-03 ? ?-7.123909e+00 ? -2.329031e+01 ? ? ? ? ? 4.110000e-03 ? ?-3.769810e+00 ? -1.232470e+01 > ? ? ? ?Atom coordinates: ? ? ? 311 ? ? C ? ? ? 2.626644e+00 ? ?-6.663269e+00 ? -2.313849e+01 ? ? ? ? ? 1.389960e+00 ? ?-3.526050e+00 ? -1.224436e+01 > ? ? ? ?Atom coordinates: ? ? ? 312 ? ? C ? ? ? 3.968387e+00 ? ?-6.019439e+00 ? -2.539087e+01 ? ? ? ? ? 2.099980e+00 ? ?-3.185350e+00 ? -1.343627e+01 > ? ? ? ?Atom coordinates: ? ? ? 313 ? ? C ? ? ? 2.892150e+00 ? ?-6.582124e+00 ? -2.776790e+01 ? ? ? ? ? 1.530460e+00 ? ?-3.483110e+00 ? -1.469414e+01 > ? ? ? ?Atom coordinates: ? ? ? 314 ? ? C ? ? ? 4.173611e+00 ? ?-5.828142e+00 ? -3.001936e+01 ? ? ? ? ? 2.208580e+00 ? ?-3.084120e+00 ? -1.588556e+01 > ? ? ? ?Atom coordinates: ? ? ? 315 ? ? C ? ? ? 3.134659e+00 ? ?-6.438392e+00 ? -3.244633e+01 ? ? ? ? ? 1.658790e+00 ? ?-3.407050e+00 ? -1.716986e+01 > ? ? ? ?Atom coordinates: ? ? ? 316 ? ? C ? ? ? 4.426136e+00 ? ?-5.758600e+00 ? -3.466623e+01 ? ? ? ? ? 2.342210e+00 ? ?-3.047320e+00 ? -1.834458e+01 > ? ? ? ?Atom coordinates: ? ? ? 317 ? ? C ? ? ? 3.388997e+00 ? ?-6.600379e+00 ? -3.701229e+01 ? ? ? ? ? 1.793380e+00 ? ?-3.492770e+00 ? -1.958606e+01 > ? ? ? ?Atom coordinates: ? ? ? 318 ? ? C ? ? ? -1.516165e+00 ? 6.886483e+00 ? ?-1.739232e+01 ? ? ? ? ? -8.023200e-01 ? 3.644170e+00 ? ?-9.203620e+00 > ? ? ? ?Atom coordinates: ? ? ? 319 ? ? C ? ? ? -3.964683e+00 ? 5.805144e+00 ? ?-1.726484e+01 ? ? ? ? ? -2.098020e+00 ? 3.071950e+00 ? ?-9.136160e+00 > ? ? ? ?Atom coordinates: ? ? ? 320 ? ? C ? ? ? -5.079641e+00 ? 4.859091e+00 ? ?-1.951237e+01 ? ? ? ? ? -2.688030e+00 ? 2.571320e+00 ? ?-1.032550e+01 > ? ? ? ?Atom coordinates: ? ? ? 321 ? ? C ? ? ? -6.533275e+00 ? 2.588698e+00 ? ?-1.938120e+01 ? ? ? ? ? -3.457260e+00 ? 1.369880e+00 ? ?-1.025609e+01 > ? ? ? ?Atom coordinates: ? ? ? 322 ? ? C ? ? ? -6.909236e+00 ? 1.170289e+00 ? ?-2.162151e+01 ? ? ? ? ? -3.656210e+00 ? 6.192900e-01 ? ?-1.144161e+01 > ? ? ? ?Atom coordinates: ? ? ? 323 ? ? C ? ? ? -6.861501e+00 ? -1.504751e+00 ? -2.148288e+01 ? ? ? ? ? -3.630950e+00 ? -7.962800e-01 ? -1.136825e+01 > ? ? ? ?Atom coordinates: ? ? ? 324 ? ? C ? ? ? -6.386670e+00 ? -2.911879e+00 ? -2.374335e+01 ? ? ? ? ? -3.379680e+00 ? -1.540900e+00 ? -1.256444e+01 > ? ? ? ?Atom coordinates: ? ? ? 325 ? ? C ? ? ? -4.868218e+00 ? -5.096969e+00 ? -2.359801e+01 ? ? ? ? ? -2.576150e+00 ? -2.697200e+00 ? -1.248753e+01 > ? ? ? ?Atom coordinates: ? ? ? 326 ? ? C ? ? ? -3.718509e+00 ? -6.033329e+00 ? -2.584792e+01 ? ? ? ? ? -1.967750e+00 ? -3.192700e+00 ? -1.367813e+01 > ? ? ? ?Atom coordinates: ? ? ? 327 ? ? C ? ? ? -1.210124e+00 ? -7.023791e+00 ? -2.569882e+01 ? ? ? ? ? -6.403700e-01 ? -3.716830e+00 ? -1.359923e+01 > ? ? ? ?Atom coordinates: ? ? ? 328 ? ? C ? ? ? 2.592704e-01 ? ?-7.135304e+00 ? -2.791961e+01 ? ? ? ? ? 1.372000e-01 ? ?-3.775840e+00 ? -1.477442e+01 > ? ? ? ?Atom coordinates: ? ? ? 329 ? ? C ? ? ? -9.543117e-01 ? -7.002588e+00 ? -3.033269e+01 ? ? ? ? ? -5.050000e-01 ? -3.705610e+00 ? -1.605137e+01 > ? ? ? ?Atom coordinates: ? ? ? 330 ? ? C ? ? ? 5.176149e-01 ? ?-7.088495e+00 ? -3.260088e+01 ? ? ? ? ? 2.739100e-01 ? ?-3.751070e+00 ? -1.725164e+01 > ? ? ? ?Atom coordinates: ? ? ? 331 ? ? C ? ? ? -6.786952e-01 ? -7.095657e+00 ? -3.497711e+01 ? ? ? ? ? -3.591500e-01 ? -3.754860e+00 ? -1.850909e+01 > ? ? ? ?Atom coordinates: ? ? ? 332 ? ? C ? ? ? 9.003033e-01 ? ?-7.270438e+00 ? -3.716150e+01 ? ? ? ? ? 4.764200e-01 ? ?-3.847350e+00 ? -1.966502e+01 > ? ? ? ?Atom coordinates: ? ? ? 333 ? ? C ? ? ? -1.729666e+00 ? 6.816885e+00 ? ?-2.202293e+01 ? ? ? ? ? -9.153000e-01 ? 3.607340e+00 ? ?-1.165403e+01 > ? ? ? ?Atom coordinates: ? ? ? 334 ? ? C ? ? ? -4.135987e+00 ? 5.660656e+00 ? ?-2.189520e+01 ? ? ? ? ? -2.188670e+00 ? 2.995490e+00 ? ?-1.158644e+01 > ? ? ? ?Atom coordinates: ? ? ? 335 ? ? C ? ? ? -5.219084e+00 ? 4.656966e+00 ? ?-2.416344e+01 ? ? ? ? ? -2.761820e+00 ? 2.464360e+00 ? ?-1.278674e+01 > ? ? ? ?Atom coordinates: ? ? ? 336 ? ? C ? ? ? -6.578912e+00 ? 2.364633e+00 ? ?-2.403015e+01 ? ? ? ? ? -3.481410e+00 ? 1.251310e+00 ? ?-1.271621e+01 > ? ? ? ?Atom coordinates: ? ? ? 337 ? ? C ? ? ? -6.948183e+00 ? 9.409325e-01 ? ?-2.628033e+01 ? ? ? ? ? -3.676820e+00 ? 4.979200e-01 ? ?-1.390695e+01 > ? ? ? ?Atom coordinates: ? ? ? 338 ? ? C ? ? ? -6.803146e+00 ? -1.755612e+00 ? -2.614243e+01 ? ? ? ? ? -3.600070e+00 ? -9.290300e-01 ? -1.383398e+01 > ? ? ? ?Atom coordinates: ? ? ? 339 ? ? C ? ? ? -6.278332e+00 ? -3.126231e+00 ? -2.836978e+01 ? ? ? ? ? -3.322350e+00 ? -1.654330e+00 ? -1.501264e+01 > ? ? ? ?Atom coordinates: ? ? ? 340 ? ? C ? ? ? -4.673312e+00 ? -5.276852e+00 ? -2.822408e+01 ? ? ? ? ? -2.473010e+00 ? -2.792390e+00 ? -1.493554e+01 > ? ? ? ?Atom coordinates: ? ? ? 341 ? ? C ? ? ? -3.443913e+00 ? -6.114228e+00 ? -3.048274e+01 ? ? ? ? ? -1.822440e+00 ? -3.235510e+00 ? -1.613077e+01 > ? ? ? ?Atom coordinates: ? ? ? 342 ? ? C ? ? ? -4.434224e+00 ? -5.423193e+00 ? -3.290297e+01 ? ? ? ? ? -2.346490e+00 ? -2.869830e+00 ? -1.741150e+01 > ? ? ? ?Atom coordinates: ? ? ? 343 ? ? C ? ? ? -3.257907e+00 ? -6.281828e+00 ? -3.512640e+01 ? ? ? ? ? -1.724010e+00 ? -3.324200e+00 ? -1.858809e+01 > ? ? ? ?Atom coordinates: ? ? ? 344 ? ? C ? ? ? -4.466065e+00 ? -5.696882e+00 ? -3.747610e+01 ? ? ? ? ? -2.363340e+00 ? -3.014660e+00 ? -1.983150e+01 > ? ? ? ?Atom coordinates: ? ? ? 345 ? ? C ? ? ? -1.936686e+00 ? 6.770719e+00 ? ?-2.667628e+01 ? ? ? ? ? -1.024850e+00 ? 3.582910e+00 ? ?-1.411648e+01 > ? ? ? ?Atom coordinates: ? ? ? 346 ? ? C ? ? ? -4.333577e+00 ? 5.520967e+00 ? ?-2.655171e+01 ? ? ? ? ? -2.293230e+00 ? 2.921570e+00 ? ?-1.405056e+01 > ? ? ? ?Atom coordinates: ? ? ? 347 ? ? C ? ? ? -5.355749e+00 ? 4.477007e+00 ? ?-2.878822e+01 ? ? ? ? ? -2.834140e+00 ? 2.369130e+00 ? ?-1.523407e+01 > ? ? ? ?Atom coordinates: ? ? ? 348 ? ? C ? ? ? -6.645241e+00 ? 2.132764e+00 ? ?-2.865475e+01 ? ? ? ? ? -3.516510e+00 ? 1.128610e+00 ? ?-1.516344e+01 > ? ? ? ?Atom coordinates: ? ? ? 349 ? ? C ? ? ? -6.900789e+00 ? 6.750102e-01 ? ?-3.092374e+01 ? ? ? ? ? -3.651740e+00 ? 3.572000e-01 ? ?-1.636414e+01 > ? ? ? ?Atom coordinates: ? ? ? 350 ? ? C ? ? ? -6.670015e+00 ? -1.959400e+00 ? -3.078343e+01 ? ? ? ? ? -3.529620e+00 ? -1.036870e+00 ? -1.628989e+01 > ? ? ? ?Atom coordinates: ? ? ? 351 ? ? C ? ? ? -6.131406e+00 ? -3.322403e+00 ? -3.305116e+01 ? ? ? ? ? -3.244600e+00 ? -1.758140e+00 ? -1.748992e+01 > ? ? ? ?Atom coordinates: ? ? ? 352 ? ? C ? ? ? -6.627629e+00 ? -2.225493e+00 ? -3.542556e+01 ? ? ? ? ? -3.507190e+00 ? -1.177680e+00 ? -1.874640e+01 > ? ? ? ?Atom coordinates: ? ? ? 353 ? ? C ? ? ? -6.124980e+00 ? -3.730678e+00 ? -3.761914e+01 ? ? ? ? ? -3.241200e+00 ? -1.974190e+00 ? -1.990719e+01 > ? ? ? ?Atom coordinates: ? ? ? 354 ? ? C ? ? ? -2.147768e+00 ? 6.631767e+00 ? ?-3.132752e+01 ? ? ? ? ? -1.136550e+00 ? 3.509380e+00 ? ?-1.657781e+01 > ? ? ? ?Atom coordinates: ? ? ? 355 ? ? C ? ? ? -4.454330e+00 ? 5.329973e+00 ? ?-3.120202e+01 ? ? ? ? ? -2.357130e+00 ? 2.820500e+00 ? ?-1.651140e+01 > ? ? ? ?Atom coordinates: ? ? ? 356 ? ? C ? ? ? -5.457869e+00 ? 4.285351e+00 ? ?-3.347049e+01 ? ? ? ? ? -2.888180e+00 ? 2.267710e+00 ? ?-1.771182e+01 > ? ? ? ?Atom coordinates: ? ? ? 357 ? ? C ? ? ? -6.678878e+00 ? 1.871264e+00 ? ?-3.333422e+01 ? ? ? ? ? -3.534310e+00 ? 9.902300e-01 ? ?-1.763971e+01 > ? ? ? ?Atom coordinates: ? ? ? 358 ? ? C ? ? ? -6.958709e+00 ? 4.500194e-01 ? ?-3.556468e+01 ? ? ? ? ? -3.682390e+00 ? 2.381400e-01 ? ?-1.882002e+01 > ? ? ? ?Atom coordinates: ? ? ? 359 ? ? C ? ? ? -6.924429e+00 ? 1.805010e+00 ? ?-3.791516e+01 ? ? ? ? ? -3.664250e+00 ? 9.551700e-01 ? ?-2.006384e+01 > ? ? ? ?Atom coordinates: ? ? ? 360 ? ? C ? ? ? -2.340048e+00 ? 6.572694e+00 ? ?-3.597101e+01 ? ? ? ? ? -1.238300e+00 ? 3.478120e+00 ? ?-1.903504e+01 > ? ? ? ?Atom coordinates: ? ? ? 361 ? ? C ? ? ? -1.064653e+00 ? 7.105333e+00 ? ?-3.832128e+01 ? ? ? ? ? -5.633900e-01 ? 3.759980e+00 ? ?-2.027875e+01 > ? ? ? ?Atom coordinates: ? ? ? 362 ? ? C ? ? ? -4.633741e+00 ? 5.181478e+00 ? ?-3.584533e+01 ? ? ? ? ? -2.452070e+00 ? 2.741920e+00 ? ?-1.896853e+01 > ? ? ? ?Atom coordinates: ? ? ? 363 ? ? C ? ? ? -5.808357e+00 ? 4.117052e+00 ? ?-3.804911e+01 ? ? ? ? ? -3.073650e+00 ? 2.178650e+00 ? ?-2.013472e+01 > ? ? ? ?Atom coordinates: ? ? ? 364 ? ? C ? ? ? -1.539390e+00 ? 7.073869e+00 ? ?3.843512e+01 ? ? ? ? ? ?-8.146100e-01 ? 3.743330e+00 ? ?2.033899e+01 > ? ? ? ?Atom coordinates: ? ? ? 365 ? ? C ? ? ? 1.495567e+00 ? ?7.084508e+00 ? ?-3.843506e+01 ? ? ? ? ? 7.914200e-01 ? ?3.748960e+00 ? ?-2.033896e+01 > ? ? ? ?Atom coordinates: ? ? ? 366 ? ? H ? ? ? 2.169481e+00 ? ?7.449036e+00 ? ?4.001212e+01 ? ? ? ? ? ?1.148040e+00 ? ?3.941860e+00 ? ?2.117350e+01 > ? ? ? ?Atom coordinates: ? ? ? 367 ? ? H ? ? ? 7.704810e+00 ? ?9.399309e-01 ? ?3.960035e+01 ? ? ? ? ? ?4.077210e+00 ? ?4.973900e-01 ? ?2.095560e+01 > ? ? ? ?Atom coordinates: ? ? ? 368 ? ? H ? ? ? 5.635504e+00 ? ?5.174732e+00 ? ?3.984576e+01 ? ? ? ? ? ?2.982180e+00 ? ?2.738350e+00 ? ?2.108547e+01 > ? ? ? ?Atom coordinates: ? ? ? 369 ? ? H ? ? ? 3.974302e+00 ? ?-6.745869e+00 ? 3.916520e+01 ? ? ? ? ? ?2.103110e+00 ? ?-3.569760e+00 ? 2.072533e+01 > ? ? ? ?Atom coordinates: ? ? ? 370 ? ? H ? ? ? 6.998544e+00 ? ?-3.137456e+00 ? 3.942572e+01 ? ? ? ? ? ?3.703470e+00 ? ?-1.660270e+00 ? 2.086319e+01 > ? ? ? ?Atom coordinates: ? ? ? 371 ? ? H ? ? ? -4.544413e+00 ? -6.591063e+00 ? 3.870403e+01 ? ? ? ? ? ?-2.404800e+00 ? -3.487840e+00 ? 2.048129e+01 > ? ? ? ?Atom coordinates: ? ? ? 372 ? ? H ? ? ? 3.987322e-03 ? ?-7.790736e+00 ? 3.897545e+01 ? ? ? ? ? ?2.110000e-03 ? ?-4.122680e+00 ? 2.062492e+01 > ? ? ? ?Atom coordinates: ? ? ? 373 ? ? H ? ? ? -8.034946e+00 ? 1.153262e+00 ? ?3.825896e+01 ? ? ? ? ? ?-4.251910e+00 ? 6.102800e-01 ? ?2.024577e+01 > ? ? ? ?Atom coordinates: ? ? ? 374 ? ? H ? ? ? -7.213708e+00 ? -3.481008e+00 ? 3.850757e+01 ? ? ? ? ? ?-3.817330e+00 ? -1.842070e+00 ? 2.037733e+01 > ? ? ? ?Atom coordinates: ? ? ? 375 ? ? H ? ? ? -6.066418e+00 ? 4.623499e+00 ? ?3.816190e+01 ? ? ? ? ? ?-3.210210e+00 ? 2.446650e+00 ? ?2.019441e+01 > ? ? ? ?Atom coordinates: ? ? ? 376 ? ? H ? ? ? 6.037618e+00 ? ?4.663372e+00 ? ?-3.816185e+01 ? ? ? ? ? 3.194970e+00 ? ?2.467750e+00 ? ?-2.019438e+01 > ? ? ? ?Atom coordinates: ? ? ? 377 ? ? H ? ? ? 8.024930e+00 ? ?1.204322e+00 ? ?-3.825936e+01 ? ? ? ? ? 4.246610e+00 ? ?6.373000e-01 ? ?-2.024598e+01 > ? ? ? ?Atom coordinates: ? ? ? 378 ? ? H ? ? ? 7.232719e+00 ? ?-3.434577e+00 ? -3.850816e+01 ? ? ? ? ? 3.827390e+00 ? ?-1.817500e+00 ? -2.037764e+01 > ? ? ? ?Atom coordinates: ? ? ? 379 ? ? H ? ? ? 4.585591e+00 ? ?-6.563132e+00 ? -3.870373e+01 ? ? ? ? ? 2.426590e+00 ? ?-3.473060e+00 ? -2.048113e+01 > ? ? ? ?Atom coordinates: ? ? ? 380 ? ? H ? ? ? 4.461643e-02 ? ?-7.794440e+00 ? -3.897500e+01 ? ? ? ? ? 2.361000e-02 ? ?-4.124640e+00 ? -2.062468e+01 > ? ? ? ?Atom coordinates: ? ? ? 381 ? ? H ? ? ? -3.933862e+00 ? -6.773459e+00 ? -3.916467e+01 ? ? ? ? ? -2.081710e+00 ? -3.584360e+00 ? -2.072505e+01 > ? ? ? ?Atom coordinates: ? ? ? 382 ? ? H ? ? ? -6.976472e+00 ? -3.179181e+00 ? -3.942577e+01 ? ? ? ? ? -3.691790e+00 ? -1.682350e+00 ? -2.086322e+01 > ? ? ? ?Atom coordinates: ? ? ? 383 ? ? H ? ? ? -7.707324e+00 ? 8.896642e-01 ? ?-3.960121e+01 ? ? ? ? ? -4.078540e+00 ? 4.707900e-01 ? ?-2.095606e+01 > ? ? ? ?Atom coordinates: ? ? ? 384 ? ? H ? ? ? -2.216913e+00 ? 7.433143e+00 ? ?-4.001180e+01 ? ? ? ? ? -1.173140e+00 ? 3.933450e+00 ? ?-2.117333e+01 > ? ? ? ?Atom coordinates: ? ? ? 385 ? ? H ? ? ? -5.664927e+00 ? 5.138279e+00 ? ?-3.984624e+01 ? ? ? ? ? -2.997750e+00 ? 2.719060e+00 ? ?-2.108572e+01 > ? ? ? ?Atom coordinates: ? ? ? 386 ? ? H ? ? ? -2.554985e+00 ? 7.385598e+00 ? ?4.021139e+01 ? ? ? ? ? ?-1.352040e+00 ? 3.908290e+00 ? ?2.127895e+01 > ? ? ? ?Atom coordinates: ? ? ? 387 ? ? H ? ? ? 2.509821e+00 ? ?7.403909e+00 ? ?-4.021048e+01 ? ? ? ? ? 1.328140e+00 ? ?3.917980e+00 ? ?-2.127847e+01 > ? ? ? ?Atom coordinates: ? ? ? 388 ? ? C ? ? ? 5.356788e+00 ? ?1.241847e+01 ? ?-1.360170e+01 ? ? ? ? ? 2.834690e+00 ? ?6.571570e+00 ? ?-7.197710e+00 > ? ? ? ?Atom coordinates: ? ? ? 389 ? ? C ? ? ? 4.579903e+00 ? ?1.272475e+01 ? ?-1.113714e+01 ? ? ? ? ? 2.423580e+00 ? ?6.733650e+00 ? ?-5.893520e+00 > ? ? ? ?Atom coordinates: ? ? ? 390 ? ? C ? ? ? 6.416055e+00 ? ?1.190588e+01 ? ?-9.347228e+00 ? ? ? ? ? 3.395230e+00 ? ?6.300320e+00 ? ?-4.946340e+00 > ? ? ? ?Atom coordinates: ? ? ? 391 ? ? C ? ? ? 8.378706e+00 ? ?1.061822e+01 ? ?-1.046449e+01 ? ? ? ? ? 4.433820e+00 ? ?5.618920e+00 ? ?-5.537570e+00 > ? ? ? ?Atom coordinates: ? ? ? 392 ? ? S ? ? ? 8.195402e+00 ? ?1.076069e+01 ? ?-1.375518e+01 ? ? ? ? ? 4.336820e+00 ? ?5.694310e+00 ? ?-7.278930e+00 > ? ? ? ?Atom coordinates: ? ? ? 393 ? ? H ? ? ? 2.665893e+00 ? ?1.325747e+01 ? ?-1.058260e+01 ? ? ? ? ? 1.410730e+00 ? ?7.015550e+00 ? ?-5.600070e+00 > ? ? ? ?Atom coordinates: ? ? ? 394 ? ? H ? ? ? 6.133295e+00 ? ?1.205354e+01 ? ?-7.307382e+00 ? ? ? ? ? 3.245600e+00 ? ?6.378460e+00 ? ?-3.866900e+00 > ? ? ? ?Atom coordinates: ? ? ? 395 ? ? C ? ? ? -5.333828e+00 ? 1.242306e+01 ? ?-2.339438e+01 ? ? ? ? ? -2.822540e+00 ? 6.574000e+00 ? ?-1.237977e+01 > ? ? ? ?Atom coordinates: ? ? ? 396 ? ? C ? ? ? -6.115645e+00 ? 1.205651e+01 ? ?-2.096132e+01 ? ? ? ? ? -3.236260e+00 ? 6.380030e+00 ? ?-1.109225e+01 > ? ? ? ?Atom coordinates: ? ? ? 397 ? ? C ? ? ? -4.261862e+00 ? 1.283048e+01 ? ?-1.915423e+01 ? ? ? ? ? -2.255280e+00 ? 6.789600e+00 ? ?-1.013598e+01 > ? ? ? ?Atom coordinates: ? ? ? 398 ? ? C ? ? ? -1.979450e+00 ? 1.337558e+01 ? ?-2.026884e+01 ? ? ? ? ? -1.047480e+00 ? 7.078050e+00 ? ?-1.072581e+01 > ? ? ? ?Atom coordinates: ? ? ? 399 ? ? S ? ? ? -2.227364e+00 ? 1.333676e+01 ? ?-2.356453e+01 ? ? ? ? ? -1.178670e+00 ? 7.057510e+00 ? ?-1.246981e+01 > ? ? ? ?Atom coordinates: ? ? ? 400 ? ? H ? ? ? -6.391772e+00 ? 1.191283e+01 ? ?-2.508385e+01 ? ? ? ? ? -3.382380e+00 ? 6.304000e+00 ? ?-1.327380e+01 > ? ? ? ?Atom coordinates: ? ? ? 401 ? ? H ? ? ? -7.813848e+00 ? 1.103056e+01 ? ?-2.041460e+01 ? ? ? ? ? -4.134910e+00 ? 5.837120e+00 ? ?-1.080294e+01 > ? ? ? ?Atom coordinates: ? ? ? 402 ? ? H ? ? ? -4.568980e+00 ? 1.272392e+01 ? ?-1.711616e+01 ? ? ? ? ? -2.417800e+00 ? 6.733210e+00 ? ?-9.057480e+00 > ? ? ? ?Atom coordinates: ? ? ? 403 ? ? C ? ? ? 1.271429e+01 ? ?4.621117e+00 ? ?-3.798992e+00 ? ? ? ? ? 6.728110e+00 ? ?2.445390e+00 ? ?-2.010340e+00 > ? ? ? ?Atom coordinates: ? ? ? 404 ? ? C ? ? ? 1.240426e+01 ? ?5.396869e+00 ? ?-1.334317e+00 ? ? ? ? ? 6.564050e+00 ? ?2.855900e+00 ? ?-7.060900e-01 > ? ? ? ?Atom coordinates: ? ? ? 405 ? ? C ? ? ? 1.306757e+01 ? ?3.498431e+00 ? ?4.554429e-01 ? ? ? ? ? ?6.915060e+00 ? ?1.851290e+00 ? ?2.410100e-01 > ? ? ? ?Atom coordinates: ? ? ? 406 ? ? C ? ? ? 1.347643e+01 ? ?1.186427e+00 ? ?-6.619522e-01 ? ? ? ? ? 7.131420e+00 ? ?6.278300e-01 ? ?-3.502900e-01 > ? ? ? ?Atom coordinates: ? ? ? 407 ? ? S ? ? ? 1.345453e+01 ? ?1.417635e+00 ? ?-3.952532e+00 ? ? ? ? ? 7.119830e+00 ? ?7.501800e-01 ? ?-2.091590e+00 > ? ? ? ?Atom coordinates: ? ? ? 408 ? ? H ? ? ? 1.147914e+01 ? ?7.155675e+00 ? ?-7.795876e-01 ? ? ? ? ? 6.074500e+00 ? ?3.786620e+00 ? ?-4.125400e-01 > ? ? ? ?Atom coordinates: ? ? ? 409 ? ? H ? ? ? 1.298108e+01 ? ?3.805360e+00 ? ?2.495365e+00 ? ? ? ? ? ?6.869290e+00 ? ?2.013710e+00 ? ?1.320490e+00 > ? ? ? ?Atom coordinates: ? ? ? 410 ? ? C ? ? ? 3.883009e-01 ? ?1.351687e+01 ? ?-1.894379e+01 ? ? ? ? ? 2.054800e-01 ? ?7.152820e+00 ? ?-1.002462e+01 > ? ? ? ?Atom coordinates: ? ? ? 411 ? ? C ? ? ? 2.719070e+00 ? ?1.324770e+01 ? ?-2.006069e+01 ? ? ? ? ? 1.438870e+00 ? ?7.010380e+00 ? ?-1.061566e+01 > ? ? ? ?Atom coordinates: ? ? ? 412 ? ? C ? ? ? 4.653866e+00 ? ?1.269883e+01 ? ?-1.827072e+01 ? ? ? ? ? 2.462720e+00 ? ?6.719930e+00 ? ?-9.668450e+00 > ? ? ? ?Atom coordinates: ? ? ? 413 ? ? C ? ? ? 3.861240e+00 ? ?1.296106e+01 ? ?-1.580633e+01 ? ? ? ? ? 2.043280e+00 ? ?6.858700e+00 ? ?-8.364350e+00 > ? ? ? ?Atom coordinates: ? ? ? 414 ? ? S ? ? ? 6.199247e-01 ? ?1.350801e+01 ? ?-1.565302e+01 ? ? ? ? ? 3.280500e-01 ? ?7.148130e+00 ? ?-8.283220e+00 > ? ? ? ?Atom coordinates: ? ? ? 415 ? ? H ? ? ? 3.030251e+00 ? ?1.318039e+01 ? ?-2.210063e+01 ? ? ? ? ? 1.603540e+00 ? ?6.974760e+00 ? ?-1.169515e+01 > ? ? ? ?Atom coordinates: ? ? ? 416 ? ? H ? ? ? 6.464526e+00 ? ?1.188103e+01 ? ?-1.882602e+01 ? ? ? ? ? 3.420880e+00 ? ?6.287170e+00 ? ?-9.962300e+00 > ? ? ? ?Atom coordinates: ? ? ? 417 ? ? C ? ? ? 1.010573e+01 ? ?8.991619e+00 ? ?-9.140643e+00 ? ? ? ? ? 5.347720e+00 ? ?4.758160e+00 ? ?-4.837020e+00 > ? ? ? ?Atom coordinates: ? ? ? 418 ? ? C ? ? ? 1.150913e+01 ? ?7.109490e+00 ? ?-1.025792e+01 ? ? ? ? ? 6.090370e+00 ? ?3.762180e+00 ? ?-5.428260e+00 > ? ? ? ?Atom coordinates: ? ? ? 419 ? ? C ? ? ? 1.243644e+01 ? ?5.324965e+00 ? ?-8.468128e+00 ? ? ? ? ? 6.581080e+00 ? ?2.817850e+00 ? ?-4.481140e+00 > ? ? ? ?Atom coordinates: ? ? ? 420 ? ? C ? ? ? 1.208340e+01 ? ?6.082178e+00 ? ?-6.003490e+00 ? ? ? ? ? 6.394260e+00 ? ?3.218550e+00 ? ?-3.176910e+00 > ? ? ? ?Atom coordinates: ? ? ? 421 ? ? S ? ? ? 1.025832e+01 ? ?8.816687e+00 ? ?-5.849987e+00 ? ? ? ? ? 5.428470e+00 ? ?4.665590e+00 ? ?-3.095680e+00 > ? ? ? ?Atom coordinates: ? ? ? 422 ? ? H ? ? ? 1.167380e+01 ? ?6.836443e+00 ? ?-1.229785e+01 ? ? ? ? ? 6.177510e+00 ? ?3.617690e+00 ? ?-6.507740e+00 > ? ? ? ?Atom coordinates: ? ? ? 423 ? ? H ? ? ? 1.308320e+01 ? ?3.445632e+00 ? ?-9.022913e+00 ? ? ? ? ? 6.923330e+00 ? ?1.823350e+00 ? ?-4.774720e+00 > ? ? ? ?Atom coordinates: ? ? ? 424 ? ? C ? ? ? 1.347675e+01 ? ?-1.186483e+00 ? 6.618199e-01 ? ? ? ? ? ?7.131590e+00 ? ?-6.278600e-01 ? 3.502200e-01 > ? ? ? ?Atom coordinates: ? ? ? 425 ? ? C ? ? ? 1.306923e+01 ? ?-3.498828e+00 ? -4.557264e-01 ? ? ? ? ? 6.915940e+00 ? ?-1.851500e+00 ? -2.411600e-01 > ? ? ? ?Atom coordinates: ? ? ? 426 ? ? C ? ? ? 1.240611e+01 ? ?-5.397719e+00 ? 1.333995e+00 ? ? ? ? ? ?6.565030e+00 ? ?-2.856350e+00 ? 7.059200e-01 > ? ? ? ?Atom coordinates: ? ? ? 427 ? ? C ? ? ? 1.271504e+01 ? ?-4.621571e+00 ? 3.798671e+00 ? ? ? ? ? ?6.728510e+00 ? ?-2.445630e+00 ? 2.010170e+00 > ? ? ? ?Atom coordinates: ? ? ? 428 ? ? S ? ? ? 1.345394e+01 ? ?-1.417635e+00 ? 3.952381e+00 ? ? ? ? ? ?7.119520e+00 ? ?-7.501800e-01 ? 2.091510e+00 > ? ? ? ?Atom coordinates: ? ? ? 429 ? ? H ? ? ? 1.298351e+01 ? ?-3.805890e+00 ? -2.495648e+00 ? ? ? ? ? 6.870580e+00 ? ?-2.013990e+00 ? -1.320640e+00 > ? ? ? ?Atom coordinates: ? ? ? 430 ? ? H ? ? ? 1.148173e+01 ? ?-7.157300e+00 ? 7.791908e-01 ? ? ? ? ? ?6.075870e+00 ? ?-3.787480e+00 ? 4.123300e-01 > ? ? ? ?Atom coordinates: ? ? ? 431 ? ? S ? ? ? -2.226570e+00 ? -1.333674e+01 ? 2.356481e+01 ? ? ? ? ? ?-1.178250e+00 ? -7.057500e+00 ? 1.246996e+01 > ? ? ? ?Atom coordinates: ? ? ? 432 ? ? C ? ? ? -5.332921e+00 ? -1.242278e+01 ? 2.339528e+01 ? ? ? ? ? ?-2.822060e+00 ? -6.573850e+00 ? 1.238025e+01 > ? ? ? ?Atom coordinates: ? ? ? 433 ? ? C ? ? ? -6.114889e+00 ? -1.205583e+01 ? 2.096241e+01 ? ? ? ? ? ?-3.235860e+00 ? -6.379670e+00 ? 1.109283e+01 > ? ? ? ?Atom coordinates: ? ? ? 434 ? ? C ? ? ? -1.979261e+00 ? -1.337524e+01 ? 2.026911e+01 ? ? ? ? ? ?-1.047380e+00 ? -7.077870e+00 ? 1.072595e+01 > ? ? ? ?Atom coordinates: ? ? ? 435 ? ? C ? ? ? 2.719221e+00 ? ?-1.324798e+01 ? 2.006063e+01 ? ? ? ? ? ?1.438950e+00 ? ?-7.010530e+00 ? 1.061563e+01 > ? ? ? ?Atom coordinates: ? ? ? 436 ? ? C ? ? ? -4.261597e+00 ? -1.282973e+01 ? 1.915481e+01 ? ? ? ? ? ?-2.255140e+00 ? -6.789200e+00 ? 1.013629e+01 > ? ? ? ?Atom coordinates: ? ? ? 437 ? ? C ? ? ? 3.883387e-01 ? ?-1.351676e+01 ? 1.894382e+01 ? ? ? ? ? ?2.055000e-01 ? ?-7.152760e+00 ? 1.002464e+01 > ? ? ? ?Atom coordinates: ? ? ? 438 ? ? C ? ? ? 4.654018e+00 ? ?-1.269924e+01 ? 1.827059e+01 ? ? ? ? ? ?2.462800e+00 ? ?-6.720150e+00 ? 9.668380e+00 > ? ? ? ?Atom coordinates: ? ? ? 439 ? ? H ? ? ? 3.030478e+00 ? ?-1.318088e+01 ? 2.210057e+01 ? ? ? ? ? ?1.603660e+00 ? ?-6.975020e+00 ? 1.169512e+01 > ? ? ? ?Atom coordinates: ? ? ? 440 ? ? H ? ? ? -7.812789e+00 ? -1.102973e+01 ? 2.041558e+01 ? ? ? ? ? ?-4.134350e+00 ? -5.836680e+00 ? 1.080346e+01 > ? ? ? ?Atom coordinates: ? ? ? 441 ? ? S ? ? ? 6.198113e-01 ? ?-1.350769e+01 ? 1.565307e+01 ? ? ? ? ? ?3.279900e-01 ? ?-7.147960e+00 ? 8.283250e+00 > ? ? ? ?Atom coordinates: ? ? ? 442 ? ? C ? ? ? 3.861183e+00 ? ?-1.296123e+01 ? 1.580626e+01 ? ? ? ? ? ?2.043250e+00 ? ?-6.858790e+00 ? 8.364310e+00 > ? ? ? ?Atom coordinates: ? ? ? 443 ? ? H ? ? ? 6.464923e+00 ? ?-1.188169e+01 ? 1.882581e+01 ? ? ? ? ? ?3.421090e+00 ? ?-6.287520e+00 ? 9.962190e+00 > ? ? ? ?Atom coordinates: ? ? ? 444 ? ? H ? ? ? -4.569339e+00 ? -1.272271e+01 ? 1.711686e+01 ? ? ? ? ? ?-2.417990e+00 ? -6.732570e+00 ? 9.057850e+00 > ? ? ? ?Atom coordinates: ? ? ? 445 ? ? S ? ? ? 8.195648e+00 ? ?-1.076129e+01 ? 1.375500e+01 ? ? ? ? ? ?4.336950e+00 ? ?-5.694630e+00 ? 7.278830e+00 > ? ? ? ?Atom coordinates: ? ? ? 446 ? ? C ? ? ? 5.356712e+00 ? ?-1.241869e+01 ? 1.360157e+01 ? ? ? ? ? ?2.834650e+00 ? ?-6.571690e+00 ? 7.197640e+00 > ? ? ? ?Atom coordinates: ? ? ? 447 ? ? C ? ? ? 4.579676e+00 ? ?-1.272472e+01 ? 1.113701e+01 ? ? ? ? ? ?2.423460e+00 ? ?-6.733630e+00 ? 5.893450e+00 > ? ? ? ?Atom coordinates: ? ? ? 448 ? ? C ? ? ? 8.378800e+00 ? ?-1.061869e+01 ? 1.046430e+01 ? ? ? ? ? ?4.433870e+00 ? ?-5.619170e+00 ? 5.537470e+00 > ? ? ? ?Atom coordinates: ? ? ? 449 ? ? C ? ? ? 1.150985e+01 ? ?-7.110208e+00 ? 1.025779e+01 ? ? ? ? ? ?6.090750e+00 ? ?-3.762560e+00 ? 5.428190e+00 > ? ? ? ?Atom coordinates: ? ? ? 450 ? ? C ? ? ? 6.415866e+00 ? ?-1.190601e+01 ? 9.347077e+00 ? ? ? ? ? ?3.395130e+00 ? ?-6.300390e+00 ? 4.946260e+00 > ? ? ? ?Atom coordinates: ? ? ? 451 ? ? C ? ? ? 1.010607e+01 ? ?-8.992167e+00 ? 9.140454e+00 ? ? ? ? ? ?5.347900e+00 ? ?-4.758450e+00 ? 4.836920e+00 > ? ? ? ?Atom coordinates: ? ? ? 452 ? ? C ? ? ? 1.243737e+01 ? ?-5.325607e+00 ? 8.467957e+00 ? ? ? ? ? ?6.581570e+00 ? ?-2.818190e+00 ? 4.481050e+00 > ? ? ? ?Atom coordinates: ? ? ? 453 ? ? H ? ? ? 1.167469e+01 ? ?-6.837237e+00 ? 1.229771e+01 ? ? ? ? ? ?6.177980e+00 ? ?-3.618110e+00 ? 6.507670e+00 > ? ? ? ?Atom coordinates: ? ? ? 454 ? ? H ? ? ? 2.665591e+00 ? ?-1.325709e+01 ? 1.058250e+01 ? ? ? ? ? ?1.410570e+00 ? ?-7.015350e+00 ? 5.600020e+00 > ? ? ? ?Atom coordinates: ? ? ? 455 ? ? S ? ? ? 1.025849e+01 ? ?-8.817160e+00 ? 5.849836e+00 ? ? ? ? ? ?5.428560e+00 ? ?-4.665840e+00 ? 3.095600e+00 > ? ? ? ?Atom coordinates: ? ? ? 456 ? ? C ? ? ? 1.208408e+01 ? ?-6.082726e+00 ? 6.003339e+00 ? ? ? ? ? ?6.394620e+00 ? ?-3.218840e+00 ? 3.176830e+00 > ? ? ? ?Atom coordinates: ? ? ? 457 ? ? H ? ? ? 1.308448e+01 ? ?-3.446199e+00 ? 9.022819e+00 ? ? ? ? ? ?6.924010e+00 ? ?-1.823650e+00 ? 4.774670e+00 > ? ? ? ?Atom coordinates: ? ? ? 458 ? ? H ? ? ? 6.132993e+00 ? ?-1.205350e+01 ? 7.307231e+00 ? ? ? ? ? ?3.245440e+00 ? ?-6.378440e+00 ? 3.866820e+00 > ? ? ? ?Atom coordinates: ? ? ? 459 ? ? H ? ? ? -6.390770e+00 ? -1.191264e+01 ? 2.508487e+01 ? ? ? ? ? ?-3.381850e+00 ? -6.303900e+00 ? 1.327434e+01 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Mass: 9.232687e-01 ? ?-1.341148e-05 ? -1.217920e-07 ? ? ? ? ? 4.885727e-01 ? ?-7.097052e-06 ? -6.444954e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Core: 9.232899e-01 ? ?-1.327036e-05 ? -1.219683e-07 ? ? ? ? ? 4.885839e-01 ? ?-7.022369e-06 ? -6.454285e-08 > > ? ? ? ?SCF conditions: > ? ? ? ? ? ? ? ?Max iterations: 200 > ? ? ? ? ? ? ? ?RMS density: 1.000000e-06 > ? ? ? ? ? ? ? ?Damping threshold: 1.000000e-03 > ? ? ? ? ? ? ? ?Damping weight: 9.500000e-01 > ? ? ? ? ? ? ? ?DIIS number of error vectors: 5 > ? ? ? ? ? ? ? ?DIIS starting error: 1.000000e-03 > ? ? ? ? ? ? ? ?DIIS ending error: 0.000000e+00 > ? ? ? ? ? ? ? ?van der Waals (vdW) correction: yes > ? ? ? ? ? ? ? ?vdW corr. scaling factor (s6): 1.400000 > ? ? ? ? ? ? ? ?vdW corr. damping factor (d): 23.000000 > > ? ? ? ?Memory conditions: > ? ? ? ? ? ? ? ?Heap limit: 2.000000e+04[MB] > > ? ? ? ?Optimization conditions: > ? ? ? ? ? ? ? ?Method: Conjugate gradient > ? ? ? ? ? ? ? ?Total steps: 10000 > ? ? ? ? ? ? ? ?Electronic eigenstate: 0 > ? ? ? ? ? ? ? ?Max gradient: 0.000450 > ? ? ? ? ? ? ? ?Rms gradient: 0.000300 > ? ? ? ? ? ? ? ?Fictious time width: 50.000000[fs] > > Input terms: > theory | pm3-d | theory_end | memory | limit_heap | 20000 | memory_end | scf | max_iter | 200 | > rms_density | 1e-6 | damping_thresh | 0.001 | damping_weight | 0.95 | diis_start_error | 0.001 | diis_end_error | 0.0 | > diis_num_error_vect | 5 | scf_end | optimization | method | conjugate_gradient | total_steps | 10000 | electronic_state | 0 | > max_gradient | 0.00045 | rms_gradient | 0.00030 | dt | 50 | optimization_end | geometry | c | 0.54011 | > 3.76372 | 20.27863 | c | 3.65918 | 0.97866 | 20.06359 | c | 3.06085 | 2.19840 | 20.13443 | > c | 2.43512 | 2.75750 | 18.96850 | c | 1.21682 | 3.48598 | 19.03504 | c | 0.48452 | > 3.66984 | 17.84537 | c | 2.38196 | -2.99909 | 19.83147 | c | 3.25405 | -1.95376 | 19.90715 | > c | 3.51488 | -1.15547 | 18.74641 | c | 3.68119 | 0.26131 | 18.82004 | c | 3.52819 | > 1.01246 | 17.63966 | c | 2.87408 | 2.28586 | 17.71175 | c | 2.33953 | 2.83531 | 16.51139 | > c | 1.11460 | 3.51648 | 16.57782 | c | 0.35480 | 3.69917 | 15.37406 | c | -1.77174 | > -3.50368 | 19.58611 | c | -0.45244 | -3.84949 | 19.66512 | c | 0.38248 | -3.75202 | 18.50922 | > c | 1.74458 | -3.31271 | 18.58818 | c | 2.36429 | -2.85471 | 17.41152 | c | 3.25568 | > -1.73763 | 17.48995 | c | 3.53618 | -1.01468 | 16.28990 | c | 3.64952 | 0.38016 | 16.36413 | > c | 3.50937 | 1.15067 | 15.16341 | c | 2.81928 | 2.38690 | 15.23405 | c | 2.27489 | > 2.93596 | 14.05053 | c | 1.00239 | 3.58930 | 14.11649 | c | 0.24162 | 3.72207 | 12.92744 | > c | -4.00309 | 0.03409 | 19.34597 | c | -3.75905 | -1.31204 | 19.41888 | c | -3.30627 | > -2.01542 | 18.26574 | c | -2.32343 | -3.06203 | 18.34458 | c | -1.63761 | -3.41747 | 17.16987 | > c | -0.25056 | -3.75250 | 17.25170 | c | 0.52807 | -3.70215 | 16.05145 | c | 1.84255 | > -3.22373 | 16.13084 | c | 2.49036 | -2.77667 | 14.93559 | c | 3.33271 | -1.63344 | 15.01266 | > c | 3.60592 | -0.90644 | 13.83398 | c | 3.67362 | 0.52097 | 13.90692 | c | 3.47344 | > 1.27310 | 12.71620 | c | 2.74631 | 2.48166 | 12.78673 | c | 2.16984 | 3.00920 | 11.58644 | > c | 0.89268 | 3.61307 | 11.65405 | c | 0.12998 | 3.74142 | 10.46360 | c | -1.57691 | > 3.41613 | 19.15775 | c | -2.76061 | 2.67954 | 19.21987 | c | -3.25269 | 2.05727 | 18.05911 | > c | -3.82217 | 0.72735 | 18.11545 | c | -3.84163 | -0.03392 | 16.93534 | c | -3.56117 | > -1.43056 | 17.00999 | c | -3.18037 | -2.10973 | 15.80630 | c | -2.18938 | -3.09808 | 15.88555 | > c | -1.50870 | -3.49277 | 14.69414 | c | -0.11361 | -3.77653 | 14.77447 | c | 0.66358 | > -3.71264 | 13.59927 | c | 1.98764 | -3.18016 | 13.67817 | c | 2.59297 | -2.68094 | 12.48758 | > c | 3.38936 | -1.51971 | 12.56446 | c | 3.63596 | -0.77353 | 11.36826 | c | 3.65218 | > 0.64217 | 11.44160 | c | 3.44849 | 1.39149 | 10.25609 | c | 2.67182 | 2.58814 | 10.32550 | > c | 2.07871 | 3.08510 | 9.13617 | c | 0.77946 | 3.64919 | 9.20364 | c | 0.00750 | > 3.73778 | 8.00443 | c | -0.94660 | 3.60999 | 17.90271 | c | -1.66986 | 3.35440 | 16.71756 | > c | -2.81906 | 2.53673 | 16.79369 | c | -3.28870 | 1.92512 | 15.58231 | c | -3.77725 | > 0.60972 | 15.65062 | c | -3.84371 | -0.16489 | 14.46063 | c | -3.51422 | -1.55457 | 14.53402 | > c | -3.11917 | -2.22400 | 13.35785 | c | -2.08006 | -3.19861 | 13.43625 | c | -1.36788 | > -3.53485 | 12.24436 | c | 0.01949 | -3.76974 | 12.32474 | c | 0.80343 | -3.68124 | 11.13273 | > c | 2.09978 | -3.10458 | 11.21168 | c | 2.69703 | -2.60216 | 10.03083 | c | 3.46188 | > -1.39879 | 10.10682 | c | 3.66717 | -0.64623 | 8.91847 | c | 3.63654 | 0.76706 | 8.99172 | > c | 3.39833 | 1.51150 | 7.79528 | c | 2.58902 | 2.67047 | 7.86520 | c | 1.98733 | > 3.15986 | 6.67389 | c | 0.66321 | 3.68121 | 6.74067 | c | -0.10615 | 3.74370 | 5.55047 | > c | -1.05163 | 3.59069 | 15.43966 | c | -1.77868 | 3.33672 | 14.25169 | c | -2.91163 | > 2.46317 | 14.31877 | c | -3.34857 | 1.82895 | 13.13405 | c | -3.80179 | 0.48328 | 13.20361 | > c | -3.80762 | -0.30019 | 12.00623 | c | -3.43881 | -1.65866 | 12.08161 | c | -3.02684 | > -2.32769 | 10.89120 | c | -1.95638 | -3.26379 | 10.96960 | c | -1.24511 | -3.58711 | 9.79056 | > c | 0.16658 | -3.77746 | 9.87020 | c | 0.94038 | -3.64501 | 8.68218 | c | 2.21020 | > -3.02841 | 8.76127 | c | 2.79248 | -2.49939 | 7.56871 | c | 3.50876 | -1.27876 | 7.64505 | > c | 3.70325 | -0.52325 | 6.45880 | c | 3.62305 | 0.89790 | 6.53132 | c | 3.35822 | > 1.62771 | 5.34271 | c | 2.50839 | 2.76297 | 5.41218 | c | 1.88298 | 3.22399 | 4.21633 | > c | 0.55045 | 3.69734 | 4.28346 | c | -0.22361 | 3.73912 | 3.08876 | c | -1.16500 | > 3.57154 | 12.99367 | c | -1.88026 | 3.26408 | 11.79174 | c | -2.96498 | 2.36360 | 11.85970 | > c | -3.39779 | 1.71885 | 10.66742 | c | -3.80360 | 0.35295 | 10.73736 | c | -3.79138 | > -0.42306 | 9.55461 | c | -3.37370 | -1.78271 | 9.62980 | c | -2.92469 | -2.42600 | 8.43886 | > c | -1.83299 | -3.31940 | 8.51785 | c | -1.10653 | -3.62385 | 7.32744 | c | 0.30385 | > -3.76388 | 7.40726 | c | 1.07365 | -3.61915 | 6.22459 | c | 2.33140 | -2.95336 | 6.30313 | > c | 2.88648 | -2.40192 | 5.11671 | c | 3.56164 | -1.15711 | 5.19297 | c | 3.72329 | > -0.39106 | 4.00060 | c | 3.59540 | 1.01757 | 4.07336 | c | 3.31285 | 1.74298 | 2.88212 | > c | 2.42315 | 2.84972 | 2.95111 | c | 1.78691 | 3.29025 | 1.76003 | c | 0.43295 | > 3.72003 | 1.82673 | c | -0.34099 | 3.72791 | 0.63279 | c | -1.28213 | 3.53937 | 10.52904 | > c | -1.97855 | 3.20886 | 9.34082 | c | -3.03895 | 2.26508 | 9.40848 | c | -3.43498 | > 1.59465 | 8.21160 | c | -3.79075 | 0.22923 | 8.28303 | c | -3.76074 | -0.55210 | 7.09109 | > c | -3.29692 | -1.89389 | 7.16646 | c | -2.83769 | -2.52564 | 5.98324 | c | -1.70711 | > -3.38883 | 6.06176 | c | -0.96980 | -3.65719 | 4.87500 | c | 0.44178 | -3.74988 | 4.95495 | > c | 1.20891 | -3.57362 | 3.76535 | c | 2.43575 | -2.86853 | 3.84420 | c | 2.97919 | > -2.30398 | 2.65746 | c | 3.61249 | -1.03258 | 2.73338 | c | 3.74827 | -0.26498 | 1.54576 | > c | 3.57227 | 1.14362 | 1.61811 | c | 3.25883 | 1.85561 | 0.42614 | c | 2.33495 | > 2.92861 | 0.49503 | c | 1.68179 | 3.34829 | -0.69949 | c | 0.31761 | 3.73000 | -0.63278 | > c | -0.45625 | 3.71721 | -1.82672 | c | -1.38272 | 3.48983 | 8.07100 | c | -2.07644 | > 3.14388 | 6.87705 | c | -3.10389 | 2.16106 | 6.94464 | c | -3.48027 | 1.48422 | 5.75704 | > c | -3.79175 | 0.09727 | 5.82843 | c | -3.72325 | -0.68041 | 4.63746 | c | -3.21721 | > -2.00070 | 4.71332 | c | -2.73382 | -2.61955 | 3.52316 | c | -1.57928 | -3.43966 | 3.60191 | > c | -0.83630 | -3.69161 | 2.41676 | c | 0.58365 | -3.73564 | 2.49642 | c | 1.34071 | > -3.53219 | 1.31112 | c | 2.54578 | -2.78415 | 1.38987 | c | 3.06502 | -2.19648 | 0.20140 | > c | 3.65256 | -0.90896 | 0.27743 | c | 3.76453 | -0.13510 | -0.91325 | c | 3.54045 | > 1.26410 | -0.84109 | c | 3.20869 | 1.96660 | -2.03231 | c | 2.24498 | 3.01088 | -1.96391 | > c | 1.57899 | 3.40452 | -3.15517 | c | 0.20017 | 3.74045 | -3.08875 | c | -0.57361 | > 3.69377 | -4.28345 | c | -1.49490 | 3.44722 | 5.61683 | c | -2.17058 | 3.06630 | 4.42108 | > c | -3.15841 | 2.05468 | 4.48948 | c | -3.51584 | 1.36286 | 3.29596 | c | -3.77814 | > -0.03042 | 3.36776 | c | -3.69176 | -0.80516 | 2.18011 | c | -3.13818 | -2.11380 | 2.25582 | > c | -2.63262 | -2.71114 | 1.06901 | c | -1.45006 | -3.49269 | 1.14777 | c | -0.69582 | > -3.71423 | -0.03993 | c | 0.71910 | -3.70971 | 0.03992 | c | 1.47193 | -3.48343 | -1.14777 | > c | 2.64965 | -2.69458 | -1.06902 | c | 3.15148 | -2.09410 | -2.25582 | c | 3.69684 | > -0.78202 | -2.18011 | c | 3.77829 | -0.00674 | -3.36776 | c | 3.50712 | 1.38484 | -3.29596 | > c | 3.14537 | 2.07442 | -4.48947 | c | 2.15132 | 3.07993 | -4.42106 | c | 1.47327 | > 3.45663 | -5.61681 | c | 0.08268 | 3.74429 | -5.55046 | c | -0.03093 | 3.73764 | -8.00441 | > c | -0.15343 | 3.74052 | -10.46358 | c | -0.26494 | 3.72048 | -12.92741 | c | -0.37795 | > 3.69696 | -15.37401 | c | -0.50741 | 3.66680 | -17.84535 | c | -1.60029 | 3.39446 | 3.15518 | > c | -2.26381 | 2.99668 | 1.96392 | c | -3.22106 | 1.94648 | 2.03233 | c | -3.54841 | > 1.24191 | 0.84109 | c | -3.76355 | -0.15868 | 0.91326 | c | -3.64669 | -0.93181 | -0.27743 | > c | -3.05109 | -2.21563 | -0.20140 | c | -2.52822 | -2.80006 | -1.38986 | c | -1.31853 | > -3.54062 | -1.31112 | c | -0.56021 | -3.73928 | -2.49642 | c | 0.85943 | -3.68619 | -2.41676 | > c | 1.60081 | -3.42956 | -3.60191 | c | 2.75028 | -2.60235 | -3.52317 | c | 3.22981 | > -1.98051 | -4.71333 | c | 3.72753 | -0.65706 | -4.63746 | c | 3.79109 | 0.12104 | -5.82843 | > c | 3.47080 | 1.50599 | -5.75704 | c | 3.09019 | 2.18047 | -6.94464 | c | 2.05671 | > 3.15693 | -6.87704 | c | 1.36083 | 3.49854 | -8.07098 | c | 1.95841 | 3.22132 | -9.34080 | > c | 1.25993 | 3.54747 | -10.52901 | c | 1.85978 | 3.27596 | -11.79171 | c | 1.14260 | > 3.57896 | -12.99362 | c | 1.75778 | 3.34806 | -14.25165 | c | 1.02916 | 3.59753 | -15.43958 | > c | 1.64890 | 3.36521 | -16.71747 | c | 0.92410 | 3.61632 | -17.90265 | c | 1.55570 | > 3.42669 | -19.15761 | c | -1.70272 | 3.33758 | 0.69950 | c | -2.35327 | 2.91385 | -0.49502 | > c | -3.27052 | 1.83518 | -0.42613 | c | -3.57948 | 1.12124 | -1.61809 | c | -3.74648 | > -0.28845 | -1.54575 | c | -3.60583 | -1.05516 | -2.73338 | c | -2.96460 | -2.32259 | -2.65745 | > c | -2.41768 | -2.88375 | -3.84420 | c | -1.18648 | -3.58120 | -3.76536 | c | -0.41825 | > -3.75261 | -4.95494 | c | 0.99272 | -3.65092 | -4.87501 | c | 1.72832 | -3.37792 | -6.06177 | > c | 2.85356 | -2.50778 | -5.98325 | c | 3.30885 | -1.87319 | -7.16648 | c | 3.76420 | > -0.52851 | -7.09111 | c | 3.78925 | 0.25300 | -8.28304 | c | 3.42482 | 1.61614 | -8.21160 | > c | 3.02460 | 2.28410 | -9.40847 | c | 3.38685 | 1.74013 | -10.66742 | c | 2.95004 | > 2.38220 | -11.85969 | c | 3.33694 | 1.84996 | -13.13404 | c | 2.89609 | 2.48150 | -14.31875 | > c | 3.27647 | 1.94583 | -15.58231 | c | 2.80307 | 2.55463 | -16.79365 | c | 3.23968 | > 2.07798 | -18.05914 | c | 2.74404 | 2.69751 | -19.21982 | c | -1.80749 | 3.27890 | -1.76002 | > c | -2.44098 | 2.83442 | -2.95110 | c | -3.32384 | 1.72222 | -2.88211 | c | -3.60183 | > 0.99506 | -4.07335 | c | -3.72070 | -0.41436 | -4.00059 | c | -3.55421 | -1.17936 | -5.19296 | > c | -2.87130 | -2.41995 | -5.11669 | c | -2.31281 | -2.96793 | -6.30311 | c | -1.05094 | > -3.62586 | -6.22458 | c | -0.28025 | -3.76572 | -7.40725 | c | 1.12922 | -3.61670 | -7.32745 | > c | 1.85375 | -3.30770 | -8.51786 | c | 2.93993 | -2.40759 | -8.43889 | c | 3.38492 | > -1.76152 | -9.62983 | c | 3.79400 | -0.39927 | -9.55464 | c | 3.80128 | 0.37681 | -10.73739 | > c | 3.80940 | -0.27627 | -12.00627 | c | 3.79859 | 0.50716 | -13.20365 | c | 3.84456 | > -0.14071 | -14.46069 | c | 3.77318 | 0.63348 | -15.65067 | c | 3.84143 | -0.00972 | -16.93542 | > c | 3.81715 | 0.75147 | -18.11553 | c | 4.00195 | 0.05942 | -19.34609 | c | -1.90316 | > 3.21205 | -4.21633 | c | -2.52569 | 2.74715 | -5.41217 | c | -3.36849 | 1.60668 | -5.34270 | > c | -3.62872 | 0.87521 | -6.53132 | c | -3.69982 | -0.54641 | -6.45878 | c | -3.50058 | > -1.30068 | -7.64504 | c | -2.77672 | -2.51683 | -7.56869 | c | -2.19117 | -3.04224 | -8.76125 | > c | -0.91753 | -3.65088 | -8.68216 | c | -0.14290 | -3.77844 | -9.87018 | c | 1.26754 | > -3.57908 | -9.79056 | c | 1.97677 | -3.25131 | -10.96961 | c | 3.04144 | -2.30863 | -10.89124 | > c | 3.44919 | -1.63704 | -12.08166 | c | 3.13305 | -2.20433 | -13.35791 | c | 3.52386 | > -1.53244 | -14.53411 | c | 3.19340 | -2.08964 | -15.80638 | c | 3.56977 | -1.40804 | -17.01012 | > c | 3.31842 | -1.99449 | -18.26588 | c | 3.76639 | -1.28825 | -19.41907 | c | -0.68627 | > 3.67691 | -6.74065 | c | -2.00711 | 3.14726 | -6.67389 | c | -2.60575 | 2.65416 | -7.86520 | > c | -3.40788 | 1.49021 | -7.79528 | c | -3.64138 | 0.74429 | -8.99172 | c | -3.66297 | > -0.66917 | -8.91846 | c | -3.45294 | -1.42042 | -10.10680 | c | -2.68066 | -2.61903 | -10.03080 | > c | -2.08031 | -3.11776 | -11.21165 | c | -0.78038 | -3.68627 | -11.13270 | c | 0.00411 | > -3.76981 | -12.32470 | c | 1.38996 | -3.52605 | -12.24436 | c | 2.09998 | -3.18535 | -13.43627 | > c | 1.53046 | -3.48311 | -14.69414 | c | 2.20858 | -3.08412 | -15.88556 | c | 1.65879 | > -3.40705 | -17.16986 | c | 2.34221 | -3.04732 | -18.34458 | c | 1.79338 | -3.49277 | -19.58606 | > c | -0.80232 | 3.64417 | -9.20362 | c | -2.09802 | 3.07195 | -9.13616 | c | -2.68803 | > 2.57132 | -10.32550 | c | -3.45726 | 1.36988 | -10.25609 | c | -3.65621 | 0.61929 | -11.44161 | > c | -3.63095 | -0.79628 | -11.36825 | c | -3.37968 | -1.54090 | -12.56444 | c | -2.57615 | > -2.69720 | -12.48753 | c | -1.96775 | -3.19270 | -13.67813 | c | -0.64037 | -3.71683 | -13.59923 | > c | 0.13720 | -3.77584 | -14.77442 | c | -0.50500 | -3.70561 | -16.05137 | c | 0.27391 | > -3.75107 | -17.25164 | c | -0.35915 | -3.75486 | -18.50909 | c | 0.47642 | -3.84735 | -19.66502 | > c | -0.91530 | 3.60734 | -11.65403 | c | -2.18867 | 2.99549 | -11.58644 | c | -2.76182 | > 2.46436 | -12.78674 | c | -3.48141 | 1.25131 | -12.71621 | c | -3.67682 | 0.49792 | -13.90695 | > c | -3.60007 | -0.92903 | -13.83398 | c | -3.32235 | -1.65433 | -15.01264 | c | -2.47301 | > -2.79239 | -14.93554 | c | -1.82244 | -3.23551 | -16.13077 | c | -2.34649 | -2.86983 | -17.41150 | > c | -1.72401 | -3.32420 | -18.58809 | c | -2.36334 | -3.01466 | -19.83150 | c | -1.02485 | > 3.58291 | -14.11648 | c | -2.29323 | 2.92157 | -14.05056 | c | -2.83414 | 2.36913 | -15.23407 | > c | -3.51651 | 1.12861 | -15.16344 | c | -3.65174 | 0.35720 | -16.36414 | c | -3.52962 | > -1.03687 | -16.28989 | c | -3.24460 | -1.75814 | -17.48992 | c | -3.50719 | -1.17768 | -18.74640 | > c | -3.24120 | -1.97419 | -19.90719 | c | -1.13655 | 3.50938 | -16.57781 | c | -2.35713 | > 2.82050 | -16.51140 | c | -2.88818 | 2.26771 | -17.71182 | c | -3.53431 | 0.99023 | -17.63971 | > c | -3.68239 | 0.23814 | -18.82002 | c | -3.66425 | 0.95517 | -20.06384 | c | -1.23830 | > 3.47812 | -19.03504 | c | -0.56339 | 3.75998 | -20.27875 | c | -2.45207 | 2.74192 | -18.96853 | > c | -3.07365 | 2.17865 | -20.13472 | c | -0.81461 | 3.74333 | 20.33899 | c | 0.79142 | > 3.74896 | -20.33896 | h | 1.14804 | 3.94186 | 21.17350 | h | 4.07721 | 0.49739 | 20.95560 | > h | 2.98218 | 2.73835 | 21.08547 | h | 2.10311 | -3.56976 | 20.72533 | h | 3.70347 | > -1.66027 | 20.86319 | h | -2.40480 | -3.48784 | 20.48129 | h | 0.00211 | -4.12268 | 20.62492 | > h | -4.25191 | 0.61028 | 20.24577 | h | -3.81733 | -1.84207 | 20.37733 | h | -3.21021 | > 2.44665 | 20.19441 | h | 3.19497 | 2.46775 | -20.19438 | h | 4.24661 | 0.63730 | -20.24598 | > h | 3.82739 | -1.81750 | -20.37764 | h | 2.42659 | -3.47306 | -20.48113 | h | 0.02361 | > -4.12464 | -20.62468 | h | -2.08171 | -3.58436 | -20.72505 | h | -3.69179 | -1.68235 | -20.86322 | > h | -4.07854 | 0.47079 | -20.95606 | h | -1.17314 | 3.93345 | -21.17333 | h | -2.99775 | > 2.71906 | -21.08572 | h | -1.35204 | 3.90829 | 21.27895 | h | 1.32814 | 3.91798 | -21.27847 | > c | 2.83469 | 6.57157 | -7.19771 | c | 2.42358 | 6.73365 | -5.89352 | c | 3.39523 | > 6.30032 | -4.94634 | c | 4.43382 | 5.61892 | -5.53757 | s | 4.33682 | 5.69431 | -7.27893 | > h | 1.41073 | 7.01555 | -5.60007 | h | 3.24560 | 6.37846 | -3.86690 | c | -2.82254 | > 6.57400 | -12.37977 | c | -3.23626 | 6.38003 | -11.09225 | c | -2.25528 | 6.78960 | -10.13598 | > c | -1.04748 | 7.07805 | -10.72581 | s | -1.17867 | 7.05751 | -12.46981 | h | -3.38238 | > 6.30400 | -13.27380 | h | -4.13491 | 5.83712 | -10.80294 | h | -2.41780 | 6.73321 | -9.05748 | > c | 6.72811 | 2.44539 | -2.01034 | c | 6.56405 | 2.85590 | -0.70609 | c | 6.91506 | > 1.85129 | 0.24101 | c | 7.13142 | 0.62783 | -0.35029 | s | 7.11983 | 0.75018 | -2.09159 | > h | 6.07450 | 3.78662 | -0.41254 | h | 6.86929 | 2.01371 | 1.32049 | c | 0.20548 | > 7.15282 | -10.02462 | c | 1.43887 | 7.01038 | -10.61566 | c | 2.46272 | 6.71993 | -9.66845 | > c | 2.04328 | 6.85870 | -8.36435 | s | 0.32805 | 7.14813 | -8.28322 | h | 1.60354 | > 6.97476 | -11.69515 | h | 3.42088 | 6.28717 | -9.96230 | c | 5.34772 | 4.75816 | -4.83702 | > c | 6.09037 | 3.76218 | -5.42826 | c | 6.58108 | 2.81785 | -4.48114 | c | 6.39426 | > 3.21855 | -3.17691 | s | 5.42847 | 4.66559 | -3.09568 | h | 6.17751 | 3.61769 | -6.50774 | > h | 6.92333 | 1.82335 | -4.77472 | c | 7.13159 | -0.62786 | 0.35022 | c | 6.91594 | > -1.85150 | -0.24116 | c | 6.56503 | -2.85635 | 0.70592 | c | 6.72851 | -2.44563 | 2.01017 | > s | 7.11952 | -0.75018 | 2.09151 | h | 6.87058 | -2.01399 | -1.32064 | h | 6.07587 | > -3.78748 | 0.41233 | s | -1.17825 | -7.05750 | 12.46996 | c | -2.82206 | -6.57385 | 12.38025 | > c | -3.23586 | -6.37967 | 11.09283 | c | -1.04738 | -7.07787 | 10.72595 | c | 1.43895 | > -7.01053 | 10.61563 | c | -2.25514 | -6.78920 | 10.13629 | c | 0.20550 | -7.15276 | 10.02464 | > c | 2.46280 | -6.72015 | 9.66838 | h | 1.60366 | -6.97502 | 11.69512 | h | -4.13435 | > -5.83668 | 10.80346 | s | 0.32799 | -7.14796 | 8.28325 | c | 2.04325 | -6.85879 | 8.36431 | > h | 3.42109 | -6.28752 | 9.96219 | h | -2.41799 | -6.73257 | 9.05785 | s | 4.33695 | > -5.69463 | 7.27883 | c | 2.83465 | -6.57169 | 7.19764 | c | 2.42346 | -6.73363 | 5.89345 | > c | 4.43387 | -5.61917 | 5.53747 | c | 6.09075 | -3.76256 | 5.42819 | c | 3.39513 | > -6.30039 | 4.94626 | c | 5.34790 | -4.75845 | 4.83692 | c | 6.58157 | -2.81819 | 4.48105 | > h | 6.17798 | -3.61811 | 6.50767 | h | 1.41057 | -7.01535 | 5.60002 | s | 5.42856 | > -4.66584 | 3.09560 | c | 6.39462 | -3.21884 | 3.17683 | h | 6.92401 | -1.82365 | 4.77467 | > h | 3.24544 | -6.37844 | 3.86682 | h | -3.38185 | -6.30390 | 13.27434 | geometry_end | > > ********** ?DONE: Parse input ?*********** > > > ********** ?START: Geometry optimization ?********** > ********** ?START: PM3-D-SCF ?********** > SCF iter=0: RMS density=58.787753826796155 > SCF iter=1: RMS density=21.533104488511167 > SCF iter=2: RMS density=13.269780123386894 > SCF iter=3: RMS density=11.927417646020425 > SCF iter=4: RMS density=11.308878599367061 > SCF iter=5: RMS density=10.863782684545834 > SCF iter=6: RMS density=10.440284692163139 > SCF iter=7: RMS density=9.903103704401319 > SCF iter=8: RMS density=9.525638186500997 > SCF iter=9: RMS density=9.164539893910243 > SCF iter=10: RMS density=8.818730849564755 > SCF iter=11: RMS density=8.487812138123015 > SCF iter=12: RMS density=8.187447094840863 > SCF iter=13: RMS density=8.037635349037648 > SCF iter=14: RMS density=7.754715397577918 > SCF iter=15: RMS density=7.468741120720107 > SCF iter=16: RMS density=7.191370853701235 > SCF iter=17: RMS density=6.924187571508956 > SCF iter=18: RMS density=6.667356130701478 > SCF iter=19: RMS density=6.420677323014948 > SCF iter=20: RMS density=6.183832996414768 > SCF iter=21: RMS density=5.956464199257997 > SCF iter=22: RMS density=5.738201235322552 > SCF iter=23: RMS density=5.528676658986509 > SCF iter=24: RMS density=5.327531285166144 > SCF iter=25: RMS density=5.134417027782507 > SCF iter=26: RMS density=4.948998184969339 > SCF iter=27: RMS density=4.770951920586270 > SCF iter=28: RMS density=4.599968313949371 > SCF iter=29: RMS density=4.435750172639366 > SCF iter=30: RMS density=4.278012714977886 > SCF iter=31: RMS density=4.126483182480362 > SCF iter=32: RMS density=3.980900417289092 > SCF iter=33: RMS density=3.841014425272413 > SCF iter=34: RMS density=3.706585937137159 > SCF iter=35: RMS density=3.577385974934572 > SCF iter=36: RMS density=3.453195428323361 > SCF iter=37: RMS density=3.333804643099187 > SCF iter=38: RMS density=3.219013023345150 > SCF iter=39: RMS density=3.108628647837649 > SCF iter=40: RMS density=3.002467900891771 > SCF iter=41: RMS density=2.900355117551651 > SCF iter=42: RMS density=2.802122242859945 > SCF iter=43: RMS density=2.707608504839418 > SCF iter=44: RMS density=2.616660100764260 > SCF iter=45: RMS density=2.529129896267951 > SCF iter=46: RMS density=2.444877136827519 > SCF iter=47: RMS density=2.363767171161827 > SCF iter=48: RMS density=2.285671186091674 > SCF iter=49: RMS density=2.210465952420145 > SCF iter=50: RMS density=2.138033581405368 > SCF iter=51: RMS density=2.068261291414423 > SCF iter=52: RMS density=2.001041184360103 > SCF iter=53: RMS density=1.936270031539295 > SCF iter=54: RMS density=1.873849068505059 > SCF iter=55: RMS density=1.813683798619793 > SCF iter=56: RMS density=1.755683804948550 > SCF iter=57: RMS density=1.699762570166677 > SCF iter=58: RMS density=1.645837304165721 > SCF iter=59: RMS density=1.593828779055609 > SCF iter=60: RMS density=1.543661171269743 > SCF iter=61: RMS density=1.495261910492267 > SCF iter=62: RMS density=1.448561535135540 > SCF iter=63: RMS density=1.403493554106113 > SCF iter=64: RMS density=1.359994314606630 > SCF iter=65: RMS density=1.318002875730256 > SCF iter=66: RMS density=1.277460887612104 > SCF iter=67: RMS density=1.238312475911550 > SCF iter=68: RMS density=1.200504131406522 > SCF iter=69: RMS density=1.163984604488825 > SCF iter=70: RMS density=1.128704804357328 > SCF iter=71: RMS density=1.094617702712901 > SCF iter=72: RMS density=1.061678241766077 > SCF iter=73: RMS density=1.029843246375568 > SCF iter=74: RMS density=0.999071340142103 > SCF iter=75: RMS density=0.969322865288647 > SCF iter=76: RMS density=0.940559806164560 > SCF iter=77: RMS density=0.912745716217105 > SCF iter=78: RMS density=0.885845648279772 > SCF iter=79: RMS density=0.859826088032667 > SCF iter=80: RMS density=0.834654890495800 > SCF iter=81: RMS density=0.810301219421515 > SCF iter=82: RMS density=0.786735489457585 > SCF iter=83: RMS density=0.763929310957626 > SCF iter=84: RMS density=0.741855437320429 > SCF iter=85: RMS density=0.720487714744468 > SCF iter=86: RMS density=0.699801034288882 > SCF iter=87: RMS density=0.679771286136020 > SCF iter=88: RMS density=0.660375315955912 > SCF iter=89: RMS density=0.641590883276159 > SCF iter=90: RMS density=0.623396621765947 > SCF iter=91: RMS density=0.605772001345576 > SCF iter=92: RMS density=0.588697292037816 > SCF iter=93: RMS density=0.572153529480233 > SCF iter=94: RMS density=0.556122482021576 > SCF iter=95: RMS density=0.540586619328281 > SCF iter=96: RMS density=0.525529082431182 > SCF iter=97: RMS density=0.510933655144576 > SCF iter=98: RMS density=0.496784736793615 > SCF iter=99: RMS density=0.483067316188830 > SCF iter=100: RMS density=0.469766946788704 > SCF iter=101: RMS density=0.456869722994816 > SCF iter=102: RMS density=0.444362257525859 > SCF iter=103: RMS density=0.432231659819810 > SCF iter=104: RMS density=0.420465515415544 > SCF iter=105: RMS density=0.409051866267642 > SCF iter=106: RMS density=0.397979191950246 > SCF iter=107: RMS density=0.387236391707809 > SCF iter=108: RMS density=0.376812767312760 > SCF iter=109: RMS density=0.366698006691703 > SCF iter=110: RMS density=0.356882168283917 > SCF iter=111: RMS density=0.347355666097353 > SCF iter=112: RMS density=0.338109255429209 > SCF iter=113: RMS density=0.329134019219558 > SCF iter=114: RMS density=0.320421355008199 > SCF iter=115: RMS density=0.311962962466110 > SCF iter=116: RMS density=0.303750831474524 > SCF iter=117: RMS density=0.295777230725680 > SCF iter=118: RMS density=0.288034696820826 > SCF iter=119: RMS density=0.280516023841985 > SCF iter=120: RMS density=0.273214253375268 > SCF iter=121: RMS density=0.266122664964699 > SCF iter=122: RMS density=0.259234766976193 > SCF iter=123: RMS density=0.016143633668853 > SCF iter=124: RMS density=0.015747038870553 > SCF iter=125: RMS density=0.006265021725683 > SCF iter=126: RMS density=0.005823445691056 > SCF iter=127: RMS density=0.005538380110772 > SCF iter=128: RMS density=0.004670978784073 > SCF iter=129: RMS density=0.004568946695491 > SCF iter=130: RMS density=0.002136067100218 > SCF iter=131: RMS density=0.002096418206618 > SCF iter=132: RMS density=0.001074283759495 > SCF iter=133: RMS density=0.001053535248543 > SCF iter=134: RMS density=0.000710983295568 > SCF iter=135: RMS density=0.000767600546264 > SCF iter=136: RMS density=0.000830671128272 > SCF iter=137: RMS density=0.000859062589523 > SCF iter=138: RMS density=0.001062193796407 > SCF iter=139: RMS density=0.001072185636565 > SCF iter=140: RMS density=0.000928777990075 > SCF iter=141: RMS density=0.000943286112379 > SCF iter=142: RMS density=0.000942818200790 > SCF iter=143: RMS density=0.000942838781850 > SCF iter=144: RMS density=0.001136769371137 > SCF iter=145: RMS density=0.001211061905911 > SCF iter=146: RMS density=0.000279242492456 > SCF iter=147: RMS density=0.000278609305187 > SCF iter=148: RMS density=0.000278402641697 > SCF iter=149: RMS density=0.000278422302885 > SCF iter=150: RMS density=0.001262681220922 > SCF iter=151: RMS density=0.001320018778811 > SCF iter=152: RMS density=0.000216283464491 > SCF iter=153: RMS density=0.000217045734800 > SCF iter=154: RMS density=0.000214417512162 > SCF iter=155: RMS density=0.000316420872954 > SCF iter=156: RMS density=0.001324265324601 > SCF iter=157: RMS density=0.001328631321118 > SCF iter=158: RMS density=0.001430614471580 > SCF iter=159: RMS density=0.001262006220700 > SCF iter=160: RMS density=0.000029412486947 > SCF iter=161: RMS density=0.000028341560619 > SCF iter=162: RMS density=0.000032743779289 > SCF iter=163: RMS density=0.000029078621278 > SCF iter=164: RMS density=0.000078464934722 > SCF iter=165: RMS density=0.000001770045285 > SCF iter=166: RMS density=0.000001195637975 > SCF iter=167: RMS density=0.000000842037276 > > > > ? ? ? ? ? ? ? ?PM3-D-SCF met convergence criterion(^^b > > > ? ? ? ? ? ? ? ? ? ? ? ?| i-th | occ/unocc | ?e[a.u.] ?| ?e[eV] ?| > ? ? ? ?Energy of MO: ? 0 ? ? ? occ ? ? -1.743301e+00 ? -4.743802e+01 > ? ? ? ?Energy of MO: ? 1 ? ? ? occ ? ? -1.731976e+00 ? -4.712984e+01 > ? ? ? ?Energy of MO: ? 2 ? ? ? occ ? ? -1.714935e+00 ? -4.666612e+01 > ? ? ? ?Energy of MO: ? 3 ? ? ? occ ? ? -1.693314e+00 ? -4.607778e+01 > ? ? ? ?Energy of MO: ? 4 ? ? ? occ ? ? -1.693165e+00 ? -4.607372e+01 > ? ? ? ?Energy of MO: ? 5 ? ? ? occ ? ? -1.691851e+00 ? -4.603799e+01 > ? ? ? ?Energy of MO: ? 6 ? ? ? occ ? ? -1.682707e+00 ? -4.578915e+01 > ? ? ? ?Energy of MO: ? 7 ? ? ? occ ? ? -1.682014e+00 ? -4.577029e+01 > ? ? ? ?Energy of MO: ? 8 ? ? ? occ ? ? -1.666482e+00 ? -4.534764e+01 > ? ? ? ?Energy of MO: ? 9 ? ? ? occ ? ? -1.665952e+00 ? -4.533321e+01 > ? ? ? ?Energy of MO: ? 10 ? ? ?occ ? ? -1.663125e+00 ? -4.525629e+01 > ? ? ? ?Energy of MO: ? 11 ? ? ?occ ? ? -1.644873e+00 ? -4.475963e+01 > ? ? ? ?Energy of MO: ? 12 ? ? ?occ ? ? -1.643777e+00 ? -4.472981e+01 > ? ? ? ?Energy of MO: ? 13 ? ? ?occ ? ? -1.629463e+00 ? -4.434031e+01 > ? ? ? ?Energy of MO: ? 14 ? ? ?occ ? ? -1.617989e+00 ? -4.402807e+01 > ? ? ? ?Energy of MO: ? 15 ? ? ?occ ? ? -1.616046e+00 ? -4.397520e+01 > ? ? ? ?Energy of MO: ? 16 ? ? ?occ ? ? -1.591524e+00 ? -4.330793e+01 > ? ? ? ?Energy of MO: ? 17 ? ? ?occ ? ? -1.586214e+00 ? -4.316343e+01 > ? ? ? ?Energy of MO: ? 18 ? ? ?occ ? ? -1.582879e+00 ? -4.307267e+01 > ? ? ? ?Energy of MO: ? 19 ? ? ?occ ? ? -1.560803e+00 ? -4.247196e+01 > ? ? ? ?Energy of MO: ? 20 ? ? ?occ ? ? -1.560709e+00 ? -4.246941e+01 > ? ? ? ?Energy of MO: ? 21 ? ? ?occ ? ? -1.551638e+00 ? -4.222255e+01 > ? ? ? ?Energy of MO: ? 22 ? ? ?occ ? ? -1.551176e+00 ? -4.221000e+01 > ? ? ? ?Energy of MO: ? 23 ? ? ?occ ? ? -1.550732e+00 ? -4.219789e+01 > ? ? ? ?Energy of MO: ? 24 ? ? ?occ ? ? -1.549683e+00 ? -4.216937e+01 > ? ? ? ?Energy of MO: ? 25 ? ? ?occ ? ? -1.544127e+00 ? -4.201816e+01 > ? ? ? ?Energy of MO: ? 26 ? ? ?occ ? ? -1.537618e+00 ? -4.184106e+01 > ? ? ? ?Energy of MO: ? 27 ? ? ?occ ? ? -1.536566e+00 ? -4.181243e+01 > ? ? ? ?Energy of MO: ? 28 ? ? ?occ ? ? -1.519111e+00 ? -4.133743e+01 > ? ? ? ?Energy of MO: ? 29 ? ? ?occ ? ? -1.518550e+00 ? -4.132218e+01 > ? ? ? ?Energy of MO: ? 30 ? ? ?occ ? ? -1.509404e+00 ? -4.107331e+01 > ? ? ? ?Energy of MO: ? 31 ? ? ?occ ? ? -1.508895e+00 ? -4.105944e+01 > ? ? ? ?Energy of MO: ? 32 ? ? ?occ ? ? -1.501600e+00 ? -4.086093e+01 > ? ? ? ?Energy of MO: ? 33 ? ? ?occ ? ? -1.498250e+00 ? -4.076978e+01 > ? ? ? ?Energy of MO: ? 34 ? ? ?occ ? ? -1.494586e+00 ? -4.067008e+01 > ? ? ? ?Energy of MO: ? 35 ? ? ?occ ? ? -1.489035e+00 ? -4.051902e+01 > ? ? ? ?Energy of MO: ? 36 ? ? ?occ ? ? -1.487310e+00 ? -4.047209e+01 > ? ? ? ?Energy of MO: ? 37 ? ? ?occ ? ? -1.476590e+00 ? -4.018038e+01 > ? ? ? ?Energy of MO: ? 38 ? ? ?occ ? ? -1.471104e+00 ? -4.003110e+01 > ? ? ? ?Energy of MO: ? 39 ? ? ?occ ? ? -1.467975e+00 ? -3.994596e+01 > ? ? ? ?Energy of MO: ? 40 ? ? ?occ ? ? -1.465093e+00 ? -3.986752e+01 > ? ? ? ?Energy of MO: ? 41 ? ? ?occ ? ? -1.464011e+00 ? -3.983808e+01 > ? ? ? ?Energy of MO: ? 42 ? ? ?occ ? ? -1.459244e+00 ? -3.970837e+01 > ? ? ? ?Energy of MO: ? 43 ? ? ?occ ? ? -1.452163e+00 ? -3.951568e+01 > ? ? ? ?Energy of MO: ? 44 ? ? ?occ ? ? -1.444353e+00 ? -3.930315e+01 > ? ? ? ?Energy of MO: ? 45 ? ? ?occ ? ? -1.436491e+00 ? -3.908921e+01 > ? ? ? ?Energy of MO: ? 46 ? ? ?occ ? ? -1.434568e+00 ? -3.903688e+01 > ? ? ? ?Energy of MO: ? 47 ? ? ?occ ? ? -1.422216e+00 ? -3.870077e+01 > ? ? ? ?Energy of MO: ? 48 ? ? ?occ ? ? -1.419823e+00 ? -3.863566e+01 > ? ? ? ?Energy of MO: ? 49 ? ? ?occ ? ? -1.417544e+00 ? -3.857365e+01 > ? ? ? ?Energy of MO: ? 50 ? ? ?occ ? ? -1.404049e+00 ? -3.820642e+01 > ? ? ? ?Energy of MO: ? 51 ? ? ?occ ? ? -1.401464e+00 ? -3.813607e+01 > ? ? ? ?Energy of MO: ? 52 ? ? ?occ ? ? -1.399471e+00 ? -3.808185e+01 > ? ? ? ?Energy of MO: ? 53 ? ? ?occ ? ? -1.395420e+00 ? -3.797162e+01 > ? ? ? ?Energy of MO: ? 54 ? ? ?occ ? ? -1.381395e+00 ? -3.758998e+01 > ? ? ? ?Energy of MO: ? 55 ? ? ?occ ? ? -1.380932e+00 ? -3.757738e+01 > ? ? ? ?Energy of MO: ? 56 ? ? ?occ ? ? -1.377467e+00 ? -3.748310e+01 > ? ? ? ?Energy of MO: ? 57 ? ? ?occ ? ? -1.374375e+00 ? -3.739896e+01 > ? ? ? ?Energy of MO: ? 58 ? ? ?occ ? ? -1.373329e+00 ? -3.737048e+01 > ? ? ? ?Energy of MO: ? 59 ? ? ?occ ? ? -1.369764e+00 ? -3.727348e+01 > ? ? ? ?Energy of MO: ? 60 ? ? ?occ ? ? -1.367607e+00 ? -3.721479e+01 > ? ? ? ?Energy of MO: ? 61 ? ? ?occ ? ? -1.364533e+00 ? -3.713114e+01 > ? ? ? ?Energy of MO: ? 62 ? ? ?occ ? ? -1.363220e+00 ? -3.709541e+01 > ? ? ? ?Energy of MO: ? 63 ? ? ?occ ? ? -1.362727e+00 ? -3.708197e+01 > ? ? ? ?Energy of MO: ? 64 ? ? ?occ ? ? -1.361026e+00 ? -3.703570e+01 > ? ? ? ?Energy of MO: ? 65 ? ? ?occ ? ? -1.350518e+00 ? -3.674977e+01 > ? ? ? ?Energy of MO: ? 66 ? ? ?occ ? ? -1.348626e+00 ? -3.669827e+01 > ? ? ? ?Energy of MO: ? 67 ? ? ?occ ? ? -1.347632e+00 ? -3.667124e+01 > ? ? ? ?Energy of MO: ? 68 ? ? ?occ ? ? -1.344910e+00 ? -3.659717e+01 > ? ? ? ?Energy of MO: ? 69 ? ? ?occ ? ? -1.333954e+00 ? -3.629904e+01 > ? ? ? ?Energy of MO: ? 70 ? ? ?occ ? ? -1.331593e+00 ? -3.623479e+01 > ? ? ? ?Energy of MO: ? 71 ? ? ?occ ? ? -1.328795e+00 ? -3.615865e+01 > ? ? ? ?Energy of MO: ? 72 ? ? ?occ ? ? -1.325309e+00 ? -3.606378e+01 > ? ? ? ?Energy of MO: ? 73 ? ? ?occ ? ? -1.318946e+00 ? -3.589063e+01 > ? ? ? ?Energy of MO: ? 74 ? ? ?occ ? ? -1.318223e+00 ? -3.587095e+01 > ? ? ? ?Energy of MO: ? 75 ? ? ?occ ? ? -1.317762e+00 ? -3.585840e+01 > ? ? ? ?Energy of MO: ? 76 ? ? ?occ ? ? -1.308523e+00 ? -3.560700e+01 > ? ? ? ?Energy of MO: ? 77 ? ? ?occ ? ? -1.307895e+00 ? -3.558992e+01 > ? ? ? ?Energy of MO: ? 78 ? ? ?occ ? ? -1.300409e+00 ? -3.538621e+01 > ? ? ? ?Energy of MO: ? 79 ? ? ?occ ? ? -1.283434e+00 ? -3.492431e+01 > ? ? ? ?Energy of MO: ? 80 ? ? ?occ ? ? -1.281576e+00 ? -3.487374e+01 > ? ? ? ?Energy of MO: ? 81 ? ? ?occ ? ? -1.279395e+00 ? -3.481439e+01 > ? ? ? ?Energy of MO: ? 82 ? ? ?occ ? ? -1.278200e+00 ? -3.478187e+01 > ? ? ? ?Energy of MO: ? 83 ? ? ?occ ? ? -1.271640e+00 ? -3.460337e+01 > ? ? ? ?Energy of MO: ? 84 ? ? ?occ ? ? -1.269918e+00 ? -3.455650e+01 > ? ? ? ?Energy of MO: ? 85 ? ? ?occ ? ? -1.256966e+00 ? -3.420407e+01 > ? ? ? ?Energy of MO: ? 86 ? ? ?occ ? ? -1.253418e+00 ? -3.410752e+01 > ? ? ? ?Energy of MO: ? 87 ? ? ?occ ? ? -1.247323e+00 ? -3.394165e+01 > ? ? ? ?Energy of MO: ? 88 ? ? ?occ ? ? -1.238067e+00 ? -3.368977e+01 > ? ? ? ?Energy of MO: ? 89 ? ? ?occ ? ? -1.235586e+00 ? -3.362229e+01 > ? ? ? ?Energy of MO: ? 90 ? ? ?occ ? ? -1.224285e+00 ? -3.331476e+01 > ? ? ? ?Energy of MO: ? 91 ? ? ?occ ? ? -1.223127e+00 ? -3.328323e+01 > ? ? ? ?Energy of MO: ? 92 ? ? ?occ ? ? -1.222554e+00 ? -3.326765e+01 > ? ? ? ?Energy of MO: ? 93 ? ? ?occ ? ? -1.218676e+00 ? -3.316212e+01 > ? ? ? ?Energy of MO: ? 94 ? ? ?occ ? ? -1.203981e+00 ? -3.276224e+01 > ? ? ? ?Energy of MO: ? 95 ? ? ?occ ? ? -1.200637e+00 ? -3.267125e+01 > ? ? ? ?Energy of MO: ? 96 ? ? ?occ ? ? -1.196781e+00 ? -3.256633e+01 > ? ? ? ?Energy of MO: ? 97 ? ? ?occ ? ? -1.196601e+00 ? -3.256143e+01 > ? ? ? ?Energy of MO: ? 98 ? ? ?occ ? ? -1.192523e+00 ? -3.245046e+01 > ? ? ? ?Energy of MO: ? 99 ? ? ?occ ? ? -1.191537e+00 ? -3.242364e+01 > ? ? ? ?Energy of MO: ? 100 ? ? occ ? ? -1.189898e+00 ? -3.237904e+01 > ? ? ? ?Energy of MO: ? 101 ? ? occ ? ? -1.188383e+00 ? -3.233781e+01 > ? ? ? ?Energy of MO: ? 102 ? ? occ ? ? -1.186752e+00 ? -3.229343e+01 > ? ? ? ?Energy of MO: ? 103 ? ? occ ? ? -1.183275e+00 ? -3.219882e+01 > ? ? ? ?Energy of MO: ? 104 ? ? occ ? ? -1.181978e+00 ? -3.216350e+01 > ? ? ? ?Energy of MO: ? 105 ? ? occ ? ? -1.181235e+00 ? -3.214330e+01 > ? ? ? ?Energy of MO: ? 106 ? ? occ ? ? -1.177290e+00 ? -3.203595e+01 > ? ? ? ?Energy of MO: ? 107 ? ? occ ? ? -1.174300e+00 ? -3.195458e+01 > ? ? ? ?Energy of MO: ? 108 ? ? occ ? ? -1.168894e+00 ? -3.180749e+01 > ? ? ? ?Energy of MO: ? 109 ? ? occ ? ? -1.168334e+00 ? -3.179224e+01 > ? ? ? ?Energy of MO: ? 110 ? ? occ ? ? -1.163264e+00 ? -3.165428e+01 > ? ? ? ?Energy of MO: ? 111 ? ? occ ? ? -1.161051e+00 ? -3.159406e+01 > ? ? ? ?Energy of MO: ? 112 ? ? occ ? ? -1.158505e+00 ? -3.152478e+01 > ? ? ? ?Energy of MO: ? 113 ? ? occ ? ? -1.157597e+00 ? -3.150006e+01 > ? ? ? ?Energy of MO: ? 114 ? ? occ ? ? -1.156233e+00 ? -3.146294e+01 > ? ? ? ?Energy of MO: ? 115 ? ? occ ? ? -1.152927e+00 ? -3.137299e+01 > ? ? ? ?Energy of MO: ? 116 ? ? occ ? ? -1.142183e+00 ? -3.108062e+01 > ? ? ? ?Energy of MO: ? 117 ? ? occ ? ? -1.141426e+00 ? -3.106004e+01 > ? ? ? ?Energy of MO: ? 118 ? ? occ ? ? -1.138493e+00 ? -3.098021e+01 > ? ? ? ?Energy of MO: ? 119 ? ? occ ? ? -1.137516e+00 ? -3.095363e+01 > ? ? ? ?Energy of MO: ? 120 ? ? occ ? ? -1.130554e+00 ? -3.076420e+01 > ? ? ? ?Energy of MO: ? 121 ? ? occ ? ? -1.129076e+00 ? -3.072397e+01 > ? ? ? ?Energy of MO: ? 122 ? ? occ ? ? -1.128026e+00 ? -3.069541e+01 > ? ? ? ?Energy of MO: ? 123 ? ? occ ? ? -1.124354e+00 ? -3.059547e+01 > ? ? ? ?Energy of MO: ? 124 ? ? occ ? ? -1.119333e+00 ? -3.045885e+01 > ? ? ? ?Energy of MO: ? 125 ? ? occ ? ? -1.116850e+00 ? -3.039128e+01 > ? ? ? ?Energy of MO: ? 126 ? ? occ ? ? -1.116441e+00 ? -3.038014e+01 > ? ? ? ?Energy of MO: ? 127 ? ? occ ? ? -1.112287e+00 ? -3.026711e+01 > ? ? ? ?Energy of MO: ? 128 ? ? occ ? ? -1.102395e+00 ? -2.999794e+01 > ? ? ? ?Energy of MO: ? 129 ? ? occ ? ? -1.102054e+00 ? -2.998866e+01 > ? ? ? ?Energy of MO: ? 130 ? ? occ ? ? -1.096514e+00 ? -2.983792e+01 > ? ? ? ?Energy of MO: ? 131 ? ? occ ? ? -1.095927e+00 ? -2.982194e+01 > ? ? ? ?Energy of MO: ? 132 ? ? occ ? ? -1.091794e+00 ? -2.970945e+01 > ? ? ? ?Energy of MO: ? 133 ? ? occ ? ? -1.086239e+00 ? -2.955830e+01 > ? ? ? ?Energy of MO: ? 134 ? ? occ ? ? -1.082134e+00 ? -2.944660e+01 > ? ? ? ?Energy of MO: ? 135 ? ? occ ? ? -1.081170e+00 ? -2.942036e+01 > ? ? ? ?Energy of MO: ? 136 ? ? occ ? ? -1.079430e+00 ? -2.937303e+01 > ? ? ? ?Energy of MO: ? 137 ? ? occ ? ? -1.075690e+00 ? -2.927126e+01 > ? ? ? ?Energy of MO: ? 138 ? ? occ ? ? -1.074971e+00 ? -2.925170e+01 > ? ? ? ?Energy of MO: ? 139 ? ? occ ? ? -1.069065e+00 ? -2.909098e+01 > ? ? ? ?Energy of MO: ? 140 ? ? occ ? ? -1.062418e+00 ? -2.891009e+01 > ? ? ? ?Energy of MO: ? 141 ? ? occ ? ? -1.056950e+00 ? -2.876130e+01 > ? ? ? ?Energy of MO: ? 142 ? ? occ ? ? -1.052727e+00 ? -2.864638e+01 > ? ? ? ?Energy of MO: ? 143 ? ? occ ? ? -1.049749e+00 ? -2.856535e+01 > ? ? ? ?Energy of MO: ? 144 ? ? occ ? ? -1.048894e+00 ? -2.854208e+01 > ? ? ? ?Energy of MO: ? 145 ? ? occ ? ? -1.046444e+00 ? -2.847541e+01 > ? ? ? ?Energy of MO: ? 146 ? ? occ ? ? -1.046247e+00 ? -2.847006e+01 > ? ? ? ?Energy of MO: ? 147 ? ? occ ? ? -1.037048e+00 ? -2.821974e+01 > ? ? ? ?Energy of MO: ? 148 ? ? occ ? ? -1.036743e+00 ? -2.821144e+01 > ? ? ? ?Energy of MO: ? 149 ? ? occ ? ? -1.033841e+00 ? -2.813246e+01 > ? ? ? ?Energy of MO: ? 150 ? ? occ ? ? -1.028274e+00 ? -2.798098e+01 > ? ? ? ?Energy of MO: ? 151 ? ? occ ? ? -1.026949e+00 ? -2.794492e+01 > ? ? ? ?Energy of MO: ? 152 ? ? occ ? ? -1.026407e+00 ? -2.793018e+01 > ? ? ? ?Energy of MO: ? 153 ? ? occ ? ? -1.022238e+00 ? -2.781674e+01 > ? ? ? ?Energy of MO: ? 154 ? ? occ ? ? -1.022137e+00 ? -2.781400e+01 > ? ? ? ?Energy of MO: ? 155 ? ? occ ? ? -1.021720e+00 ? -2.780264e+01 > ? ? ? ?Energy of MO: ? 156 ? ? occ ? ? -1.020847e+00 ? -2.777888e+01 > ? ? ? ?Energy of MO: ? 157 ? ? occ ? ? -1.015950e+00 ? -2.764563e+01 > ? ? ? ?Energy of MO: ? 158 ? ? occ ? ? -1.015623e+00 ? -2.763673e+01 > ? ? ? ?Energy of MO: ? 159 ? ? occ ? ? -1.015582e+00 ? -2.763562e+01 > ? ? ? ?Energy of MO: ? 160 ? ? occ ? ? -1.012664e+00 ? -2.755620e+01 > ? ? ? ?Energy of MO: ? 161 ? ? occ ? ? -1.011396e+00 ? -2.752170e+01 > ? ? ? ?Energy of MO: ? 162 ? ? occ ? ? -1.008548e+00 ? -2.744422e+01 > ? ? ? ?Energy of MO: ? 163 ? ? occ ? ? -1.007889e+00 ? -2.742627e+01 > ? ? ? ?Energy of MO: ? 164 ? ? occ ? ? -1.007123e+00 ? -2.740543e+01 > ? ? ? ?Energy of MO: ? 165 ? ? occ ? ? -1.006241e+00 ? -2.738143e+01 > ? ? ? ?Energy of MO: ? 166 ? ? occ ? ? -1.001479e+00 ? -2.725184e+01 > ? ? ? ?Energy of MO: ? 167 ? ? occ ? ? -9.978710e-01 ? -2.715367e+01 > ? ? ? ?Energy of MO: ? 168 ? ? occ ? ? -9.969862e-01 ? -2.712959e+01 > ? ? ? ?Energy of MO: ? 169 ? ? occ ? ? -9.962658e-01 ? -2.710999e+01 > ? ? ? ?Energy of MO: ? 170 ? ? occ ? ? -9.902054e-01 ? -2.694508e+01 > ? ? ? ?Energy of MO: ? 171 ? ? occ ? ? -9.898280e-01 ? -2.693481e+01 > ? ? ? ?Energy of MO: ? 172 ? ? occ ? ? -9.891396e-01 ? -2.691607e+01 > ? ? ? ?Energy of MO: ? 173 ? ? occ ? ? -9.887016e-01 ? -2.690415e+01 > ? ? ? ?Energy of MO: ? 174 ? ? occ ? ? -9.872316e-01 ? -2.686415e+01 > ? ? ? ?Energy of MO: ? 175 ? ? occ ? ? -9.842227e-01 ? -2.678228e+01 > ? ? ? ?Energy of MO: ? 176 ? ? occ ? ? -9.841785e-01 ? -2.678107e+01 > ? ? ? ?Energy of MO: ? 177 ? ? occ ? ? -9.828027e-01 ? -2.674364e+01 > ? ? ? ?Energy of MO: ? 178 ? ? occ ? ? -9.820458e-01 ? -2.672304e+01 > ? ? ? ?Energy of MO: ? 179 ? ? occ ? ? -9.809826e-01 ? -2.669411e+01 > ? ? ? ?Energy of MO: ? 180 ? ? occ ? ? -9.801834e-01 ? -2.667236e+01 > ? ? ? ?Energy of MO: ? 181 ? ? occ ? ? -9.745343e-01 ? -2.651864e+01 > ? ? ? ?Energy of MO: ? 182 ? ? occ ? ? -9.740665e-01 ? -2.650591e+01 > ? ? ? ?Energy of MO: ? 183 ? ? occ ? ? -9.722490e-01 ? -2.645645e+01 > ? ? ? ?Energy of MO: ? 184 ? ? occ ? ? -9.714276e-01 ? -2.643410e+01 > ? ? ? ?Energy of MO: ? 185 ? ? occ ? ? -9.710158e-01 ? -2.642290e+01 > ? ? ? ?Energy of MO: ? 186 ? ? occ ? ? -9.702636e-01 ? -2.640243e+01 > ? ? ? ?Energy of MO: ? 187 ? ? occ ? ? -9.623549e-01 ? -2.618722e+01 > ? ? ? ?Energy of MO: ? 188 ? ? occ ? ? -9.615373e-01 ? -2.616497e+01 > ? ? ? ?Energy of MO: ? 189 ? ? occ ? ? -9.605458e-01 ? -2.613799e+01 > ? ? ? ?Energy of MO: ? 190 ? ? occ ? ? -9.601852e-01 ? -2.612818e+01 > ? ? ? ?Energy of MO: ? 191 ? ? occ ? ? -9.571460e-01 ? -2.604548e+01 > ? ? ? ?Energy of MO: ? 192 ? ? occ ? ? -9.555065e-01 ? -2.600086e+01 > ? ? ? ?Energy of MO: ? 193 ? ? occ ? ? -9.538931e-01 ? -2.595696e+01 > ? ? ? ?Energy of MO: ? 194 ? ? occ ? ? -9.523667e-01 ? -2.591543e+01 > ? ? ? ?Energy of MO: ? 195 ? ? occ ? ? -9.502531e-01 ? -2.585791e+01 > ? ? ? ?Energy of MO: ? 196 ? ? occ ? ? -9.476613e-01 ? -2.578738e+01 > ? ? ? ?Energy of MO: ? 197 ? ? occ ? ? -9.463991e-01 ? -2.575304e+01 > ? ? ? ?Energy of MO: ? 198 ? ? occ ? ? -9.380002e-01 ? -2.552449e+01 > ? ? ? ?Energy of MO: ? 199 ? ? occ ? ? -9.374380e-01 ? -2.550919e+01 > ? ? ? ?Energy of MO: ? 200 ? ? occ ? ? -9.363719e-01 ? -2.548018e+01 > ? ? ? ?Energy of MO: ? 201 ? ? occ ? ? -9.262546e-01 ? -2.520487e+01 > ? ? ? ?Energy of MO: ? 202 ? ? occ ? ? -9.242474e-01 ? -2.515025e+01 > ? ? ? ?Energy of MO: ? 203 ? ? occ ? ? -9.178269e-01 ? -2.497554e+01 > ? ? ? ?Energy of MO: ? 204 ? ? occ ? ? -9.159273e-01 ? -2.492385e+01 > ? ? ? ?Energy of MO: ? 205 ? ? occ ? ? -9.155725e-01 ? -2.491420e+01 > ? ? ? ?Energy of MO: ? 206 ? ? occ ? ? -9.137109e-01 ? -2.486354e+01 > ? ? ? ?Energy of MO: ? 207 ? ? occ ? ? -9.126881e-01 ? -2.483571e+01 > ? ? ? ?Energy of MO: ? 208 ? ? occ ? ? -9.104130e-01 ? -2.477380e+01 > ? ? ? ?Energy of MO: ? 209 ? ? occ ? ? -9.053624e-01 ? -2.463636e+01 > ? ? ? ?Energy of MO: ? 210 ? ? occ ? ? -9.051803e-01 ? -2.463141e+01 > ? ? ? ?Energy of MO: ? 211 ? ? occ ? ? -8.985417e-01 ? -2.445076e+01 > ? ? ? ?Energy of MO: ? 212 ? ? occ ? ? -8.981193e-01 ? -2.443927e+01 > ? ? ? ?Energy of MO: ? 213 ? ? occ ? ? -8.978600e-01 ? -2.443221e+01 > ? ? ? ?Energy of MO: ? 214 ? ? occ ? ? -8.902512e-01 ? -2.422516e+01 > ? ? ? ?Energy of MO: ? 215 ? ? occ ? ? -8.889666e-01 ? -2.419021e+01 > ? ? ? ?Energy of MO: ? 216 ? ? occ ? ? -8.866342e-01 ? -2.412674e+01 > ? ? ? ?Energy of MO: ? 217 ? ? occ ? ? -8.854659e-01 ? -2.409495e+01 > ? ? ? ?Energy of MO: ? 218 ? ? occ ? ? -8.844838e-01 ? -2.406822e+01 > ? ? ? ?Energy of MO: ? 219 ? ? occ ? ? -8.841274e-01 ? -2.405852e+01 > ? ? ? ?Energy of MO: ? 220 ? ? occ ? ? -8.832009e-01 ? -2.403331e+01 > ? ? ? ?Energy of MO: ? 221 ? ? occ ? ? -8.828235e-01 ? -2.402304e+01 > ? ? ? ?Energy of MO: ? 222 ? ? occ ? ? -8.823152e-01 ? -2.400921e+01 > ? ? ? ?Energy of MO: ? 223 ? ? occ ? ? -8.712039e-01 ? -2.370685e+01 > ? ? ? ?Energy of MO: ? 224 ? ? occ ? ? -8.705674e-01 ? -2.368953e+01 > ? ? ? ?Energy of MO: ? 225 ? ? occ ? ? -8.672331e-01 ? -2.359880e+01 > ? ? ? ?Energy of MO: ? 226 ? ? occ ? ? -8.672047e-01 ? -2.359803e+01 > ? ? ? ?Energy of MO: ? 227 ? ? occ ? ? -8.639045e-01 ? -2.350823e+01 > ? ? ? ?Energy of MO: ? 228 ? ? occ ? ? -8.637347e-01 ? -2.350360e+01 > ? ? ? ?Energy of MO: ? 229 ? ? occ ? ? -8.610721e-01 ? -2.343115e+01 > ? ? ? ?Energy of MO: ? 230 ? ? occ ? ? -8.596161e-01 ? -2.339153e+01 > ? ? ? ?Energy of MO: ? 231 ? ? occ ? ? -8.595201e-01 ? -2.338892e+01 > ? ? ? ?Energy of MO: ? 232 ? ? occ ? ? -8.594060e-01 ? -2.338581e+01 > ? ? ? ?Energy of MO: ? 233 ? ? occ ? ? -8.576668e-01 ? -2.333849e+01 > ? ? ? ?Energy of MO: ? 234 ? ? occ ? ? -8.567936e-01 ? -2.331473e+01 > ? ? ? ?Energy of MO: ? 235 ? ? occ ? ? -8.565788e-01 ? -2.330888e+01 > ? ? ? ?Energy of MO: ? 236 ? ? occ ? ? -8.532611e-01 ? -2.321860e+01 > ? ? ? ?Energy of MO: ? 237 ? ? occ ? ? -8.528805e-01 ? -2.320824e+01 > ? ? ? ?Energy of MO: ? 238 ? ? occ ? ? -8.508963e-01 ? -2.315425e+01 > ? ? ? ?Energy of MO: ? 239 ? ? occ ? ? -8.498988e-01 ? -2.312711e+01 > ? ? ? ?Energy of MO: ? 240 ? ? occ ? ? -8.486308e-01 ? -2.309260e+01 > ? ? ? ?Energy of MO: ? 241 ? ? occ ? ? -8.470001e-01 ? -2.304823e+01 > ? ? ? ?Energy of MO: ? 242 ? ? occ ? ? -8.441805e-01 ? -2.297150e+01 > ? ? ? ?Energy of MO: ? 243 ? ? occ ? ? -8.433943e-01 ? -2.295011e+01 > ? ? ? ?Energy of MO: ? 244 ? ? occ ? ? -8.412929e-01 ? -2.289293e+01 > ? ? ? ?Energy of MO: ? 245 ? ? occ ? ? -8.403777e-01 ? -2.286803e+01 > ? ? ? ?Energy of MO: ? 246 ? ? occ ? ? -8.393000e-01 ? -2.283870e+01 > ? ? ? ?Energy of MO: ? 247 ? ? occ ? ? -8.392825e-01 ? -2.283822e+01 > ? ? ? ?Energy of MO: ? 248 ? ? occ ? ? -8.373948e-01 ? -2.278685e+01 > ? ? ? ?Energy of MO: ? 249 ? ? occ ? ? -8.354376e-01 ? -2.273360e+01 > ? ? ? ?Energy of MO: ? 250 ? ? occ ? ? -8.313864e-01 ? -2.262336e+01 > ? ? ? ?Energy of MO: ? 251 ? ? occ ? ? -8.298790e-01 ? -2.258234e+01 > ? ? ? ?Energy of MO: ? 252 ? ? occ ? ? -8.296536e-01 ? -2.257620e+01 > ? ? ? ?Energy of MO: ? 253 ? ? occ ? ? -8.293961e-01 ? -2.256920e+01 > ? ? ? ?Energy of MO: ? 254 ? ? occ ? ? -8.280998e-01 ? -2.253392e+01 > ? ? ? ?Energy of MO: ? 255 ? ? occ ? ? -8.260372e-01 ? -2.247780e+01 > ? ? ? ?Energy of MO: ? 256 ? ? occ ? ? -8.259282e-01 ? -2.247483e+01 > ? ? ? ?Energy of MO: ? 257 ? ? occ ? ? -8.255903e-01 ? -2.246563e+01 > ? ? ? ?Energy of MO: ? 258 ? ? occ ? ? -8.213764e-01 ? -2.235097e+01 > ? ? ? ?Energy of MO: ? 259 ? ? occ ? ? -8.172080e-01 ? -2.223754e+01 > ? ? ? ?Energy of MO: ? 260 ? ? occ ? ? -8.161334e-01 ? -2.220830e+01 > ? ? ? ?Energy of MO: ? 261 ? ? occ ? ? -8.156208e-01 ? -2.219435e+01 > ? ? ? ?Energy of MO: ? 262 ? ? occ ? ? -8.136013e-01 ? -2.213939e+01 > ? ? ? ?Energy of MO: ? 263 ? ? occ ? ? -8.110396e-01 ? -2.206969e+01 > ? ? ? ?Energy of MO: ? 264 ? ? occ ? ? -8.104197e-01 ? -2.205282e+01 > ? ? ? ?Energy of MO: ? 265 ? ? occ ? ? -8.073124e-01 ? -2.196827e+01 > ? ? ? ?Energy of MO: ? 266 ? ? occ ? ? -8.072104e-01 ? -2.196549e+01 > ? ? ? ?Energy of MO: ? 267 ? ? occ ? ? -8.044126e-01 ? -2.188936e+01 > ? ? ? ?Energy of MO: ? 268 ? ? occ ? ? -8.043773e-01 ? -2.188840e+01 > ? ? ? ?Energy of MO: ? 269 ? ? occ ? ? -7.982479e-01 ? -2.172161e+01 > ? ? ? ?Energy of MO: ? 270 ? ? occ ? ? -7.976634e-01 ? -2.170570e+01 > ? ? ? ?Energy of MO: ? 271 ? ? occ ? ? -7.956778e-01 ? -2.165167e+01 > ? ? ? ?Energy of MO: ? 272 ? ? occ ? ? -7.948949e-01 ? -2.163036e+01 > ? ? ? ?Energy of MO: ? 273 ? ? occ ? ? -7.914648e-01 ? -2.153703e+01 > ? ? ? ?Energy of MO: ? 274 ? ? occ ? ? -7.864665e-01 ? -2.140101e+01 > ? ? ? ?Energy of MO: ? 275 ? ? occ ? ? -7.855371e-01 ? -2.137572e+01 > ? ? ? ?Energy of MO: ? 276 ? ? occ ? ? -7.851657e-01 ? -2.136562e+01 > ? ? ? ?Energy of MO: ? 277 ? ? occ ? ? -7.840929e-01 ? -2.133642e+01 > ? ? ? ?Energy of MO: ? 278 ? ? occ ? ? -7.827865e-01 ? -2.130087e+01 > ? ? ? ?Energy of MO: ? 279 ? ? occ ? ? -7.801789e-01 ? -2.122992e+01 > ? ? ? ?Energy of MO: ? 280 ? ? occ ? ? -7.796087e-01 ? -2.121440e+01 > ? ? ? ?Energy of MO: ? 281 ? ? occ ? ? -7.788546e-01 ? -2.119388e+01 > ? ? ? ?Energy of MO: ? 282 ? ? occ ? ? -7.697798e-01 ? -2.094694e+01 > ? ? ? ?Energy of MO: ? 283 ? ? occ ? ? -7.696086e-01 ? -2.094228e+01 > ? ? ? ?Energy of MO: ? 284 ? ? occ ? ? -7.672536e-01 ? -2.087820e+01 > ? ? ? ?Energy of MO: ? 285 ? ? occ ? ? -7.623566e-01 ? -2.074495e+01 > ? ? ? ?Energy of MO: ? 286 ? ? occ ? ? -7.615236e-01 ? -2.072228e+01 > ? ? ? ?Energy of MO: ? 287 ? ? occ ? ? -7.610756e-01 ? -2.071009e+01 > ? ? ? ?Energy of MO: ? 288 ? ? occ ? ? -7.551126e-01 ? -2.054782e+01 > ? ? ? ?Energy of MO: ? 289 ? ? occ ? ? -7.545760e-01 ? -2.053322e+01 > ? ? ? ?Energy of MO: ? 290 ? ? occ ? ? -7.543377e-01 ? -2.052674e+01 > ? ? ? ?Energy of MO: ? 291 ? ? occ ? ? -7.542606e-01 ? -2.052464e+01 > ? ? ? ?Energy of MO: ? 292 ? ? occ ? ? -7.520285e-01 ? -2.046390e+01 > ? ? ? ?Energy of MO: ? 293 ? ? occ ? ? -7.512371e-01 ? -2.044237e+01 > ? ? ? ?Energy of MO: ? 294 ? ? occ ? ? -7.504631e-01 ? -2.042130e+01 > ? ? ? ?Energy of MO: ? 295 ? ? occ ? ? -7.474128e-01 ? -2.033830e+01 > ? ? ? ?Energy of MO: ? 296 ? ? occ ? ? -7.465832e-01 ? -2.031573e+01 > ? ? ? ?Energy of MO: ? 297 ? ? occ ? ? -7.440326e-01 ? -2.024632e+01 > ? ? ? ?Energy of MO: ? 298 ? ? occ ? ? -7.424214e-01 ? -2.020248e+01 > ? ? ? ?Energy of MO: ? 299 ? ? occ ? ? -7.406116e-01 ? -2.015323e+01 > ? ? ? ?Energy of MO: ? 300 ? ? occ ? ? -7.405761e-01 ? -2.015226e+01 > ? ? ? ?Energy of MO: ? 301 ? ? occ ? ? -7.395403e-01 ? -2.012408e+01 > ? ? ? ?Energy of MO: ? 302 ? ? occ ? ? -7.385016e-01 ? -2.009581e+01 > ? ? ? ?Energy of MO: ? 303 ? ? occ ? ? -7.384404e-01 ? -2.009415e+01 > ? ? ? ?Energy of MO: ? 304 ? ? occ ? ? -7.382519e-01 ? -2.008902e+01 > ? ? ? ?Energy of MO: ? 305 ? ? occ ? ? -7.372748e-01 ? -2.006243e+01 > ? ? ? ?Energy of MO: ? 306 ? ? occ ? ? -7.365499e-01 ? -2.004270e+01 > ? ? ? ?Energy of MO: ? 307 ? ? occ ? ? -7.362460e-01 ? -2.003443e+01 > ? ? ? ?Energy of MO: ? 308 ? ? occ ? ? -7.358435e-01 ? -2.002348e+01 > ? ? ? ?Energy of MO: ? 309 ? ? occ ? ? -7.355480e-01 ? -2.001544e+01 > ? ? ? ?Energy of MO: ? 310 ? ? occ ? ? -7.343929e-01 ? -1.998401e+01 > ? ? ? ?Energy of MO: ? 311 ? ? occ ? ? -7.337188e-01 ? -1.996567e+01 > ? ? ? ?Energy of MO: ? 312 ? ? occ ? ? -7.336434e-01 ? -1.996361e+01 > ? ? ? ?Energy of MO: ? 313 ? ? occ ? ? -7.326775e-01 ? -1.993733e+01 > ? ? ? ?Energy of MO: ? 314 ? ? occ ? ? -7.322517e-01 ? -1.992574e+01 > ? ? ? ?Energy of MO: ? 315 ? ? occ ? ? -7.290834e-01 ? -1.983953e+01 > ? ? ? ?Energy of MO: ? 316 ? ? occ ? ? -7.284067e-01 ? -1.982111e+01 > ? ? ? ?Energy of MO: ? 317 ? ? occ ? ? -7.283068e-01 ? -1.981840e+01 > ? ? ? ?Energy of MO: ? 318 ? ? occ ? ? -7.259261e-01 ? -1.975361e+01 > ? ? ? ?Energy of MO: ? 319 ? ? occ ? ? -7.248033e-01 ? -1.972306e+01 > ? ? ? ?Energy of MO: ? 320 ? ? occ ? ? -7.245569e-01 ? -1.971635e+01 > ? ? ? ?Energy of MO: ? 321 ? ? occ ? ? -7.229455e-01 ? -1.967251e+01 > ? ? ? ?Energy of MO: ? 322 ? ? occ ? ? -7.220842e-01 ? -1.964907e+01 > ? ? ? ?Energy of MO: ? 323 ? ? occ ? ? -7.216656e-01 ? -1.963768e+01 > ? ? ? ?Energy of MO: ? 324 ? ? occ ? ? -7.210735e-01 ? -1.962157e+01 > ? ? ? ?Energy of MO: ? 325 ? ? occ ? ? -7.207942e-01 ? -1.961397e+01 > ? ? ? ?Energy of MO: ? 326 ? ? occ ? ? -7.199913e-01 ? -1.959212e+01 > ? ? ? ?Energy of MO: ? 327 ? ? occ ? ? -7.183008e-01 ? -1.954611e+01 > ? ? ? ?Energy of MO: ? 328 ? ? occ ? ? -7.178680e-01 ? -1.953434e+01 > ? ? ? ?Energy of MO: ? 329 ? ? occ ? ? -7.177498e-01 ? -1.953112e+01 > ? ? ? ?Energy of MO: ? 330 ? ? occ ? ? -7.141881e-01 ? -1.943420e+01 > ? ? ? ?Energy of MO: ? 331 ? ? occ ? ? -7.122199e-01 ? -1.938064e+01 > ? ? ? ?Energy of MO: ? 332 ? ? occ ? ? -7.101294e-01 ? -1.932376e+01 > ? ? ? ?Energy of MO: ? 333 ? ? occ ? ? -7.083928e-01 ? -1.927650e+01 > ? ? ? ?Energy of MO: ? 334 ? ? occ ? ? -7.075225e-01 ? -1.925282e+01 > ? ? ? ?Energy of MO: ? 335 ? ? occ ? ? -7.061365e-01 ? -1.921511e+01 > ? ? ? ?Energy of MO: ? 336 ? ? occ ? ? -7.060283e-01 ? -1.921216e+01 > ? ? ? ?Energy of MO: ? 337 ? ? occ ? ? -7.040939e-01 ? -1.915952e+01 > ? ? ? ?Energy of MO: ? 338 ? ? occ ? ? -6.987875e-01 ? -1.901513e+01 > ? ? ? ?Energy of MO: ? 339 ? ? occ ? ? -6.979522e-01 ? -1.899240e+01 > ? ? ? ?Energy of MO: ? 340 ? ? occ ? ? -6.951330e-01 ? -1.891568e+01 > ? ? ? ?Energy of MO: ? 341 ? ? occ ? ? -6.933966e-01 ? -1.886843e+01 > ? ? ? ?Energy of MO: ? 342 ? ? occ ? ? -6.933871e-01 ? -1.886817e+01 > ? ? ? ?Energy of MO: ? 343 ? ? occ ? ? -6.910114e-01 ? -1.880353e+01 > ? ? ? ?Energy of MO: ? 344 ? ? occ ? ? -6.906754e-01 ? -1.879438e+01 > ? ? ? ?Energy of MO: ? 345 ? ? occ ? ? -6.878873e-01 ? -1.871852e+01 > ? ? ? ?Energy of MO: ? 346 ? ? occ ? ? -6.877753e-01 ? -1.871547e+01 > ? ? ? ?Energy of MO: ? 347 ? ? occ ? ? -6.868589e-01 ? -1.869053e+01 > ? ? ? ?Energy of MO: ? 348 ? ? occ ? ? -6.851381e-01 ? -1.864371e+01 > ? ? ? ?Energy of MO: ? 349 ? ? occ ? ? -6.846924e-01 ? -1.863158e+01 > ? ? ? ?Energy of MO: ? 350 ? ? occ ? ? -6.842200e-01 ? -1.861872e+01 > ? ? ? ?Energy of MO: ? 351 ? ? occ ? ? -6.838604e-01 ? -1.860894e+01 > ? ? ? ?Energy of MO: ? 352 ? ? occ ? ? -6.837395e-01 ? -1.860565e+01 > ? ? ? ?Energy of MO: ? 353 ? ? occ ? ? -6.833814e-01 ? -1.859590e+01 > ? ? ? ?Energy of MO: ? 354 ? ? occ ? ? -6.780544e-01 ? -1.845095e+01 > ? ? ? ?Energy of MO: ? 355 ? ? occ ? ? -6.774334e-01 ? -1.843405e+01 > ? ? ? ?Energy of MO: ? 356 ? ? occ ? ? -6.769973e-01 ? -1.842218e+01 > ? ? ? ?Energy of MO: ? 357 ? ? occ ? ? -6.764744e-01 ? -1.840795e+01 > ? ? ? ?Energy of MO: ? 358 ? ? occ ? ? -6.745234e-01 ? -1.835486e+01 > ? ? ? ?Energy of MO: ? 359 ? ? occ ? ? -6.731910e-01 ? -1.831861e+01 > ? ? ? ?Energy of MO: ? 360 ? ? occ ? ? -6.722452e-01 ? -1.829287e+01 > ? ? ? ?Energy of MO: ? 361 ? ? occ ? ? -6.718449e-01 ? -1.828198e+01 > ? ? ? ?Energy of MO: ? 362 ? ? occ ? ? -6.710107e-01 ? -1.825928e+01 > ? ? ? ?Energy of MO: ? 363 ? ? occ ? ? -6.702510e-01 ? -1.823860e+01 > ? ? ? ?Energy of MO: ? 364 ? ? occ ? ? -6.697162e-01 ? -1.822405e+01 > ? ? ? ?Energy of MO: ? 365 ? ? occ ? ? -6.690459e-01 ? -1.820581e+01 > ? ? ? ?Energy of MO: ? 366 ? ? occ ? ? -6.684869e-01 ? -1.819060e+01 > ? ? ? ?Energy of MO: ? 367 ? ? occ ? ? -6.682435e-01 ? -1.818398e+01 > ? ? ? ?Energy of MO: ? 368 ? ? occ ? ? -6.679361e-01 ? -1.817561e+01 > ? ? ? ?Energy of MO: ? 369 ? ? occ ? ? -6.659069e-01 ? -1.812039e+01 > ? ? ? ?Energy of MO: ? 370 ? ? occ ? ? -6.655065e-01 ? -1.810950e+01 > ? ? ? ?Energy of MO: ? 371 ? ? occ ? ? -6.647645e-01 ? -1.808931e+01 > ? ? ? ?Energy of MO: ? 372 ? ? occ ? ? -6.646282e-01 ? -1.808560e+01 > ? ? ? ?Energy of MO: ? 373 ? ? occ ? ? -6.642736e-01 ? -1.807595e+01 > ? ? ? ?Energy of MO: ? 374 ? ? occ ? ? -6.634062e-01 ? -1.805235e+01 > ? ? ? ?Energy of MO: ? 375 ? ? occ ? ? -6.632937e-01 ? -1.804928e+01 > ? ? ? ?Energy of MO: ? 376 ? ? occ ? ? -6.631523e-01 ? -1.804544e+01 > ? ? ? ?Energy of MO: ? 377 ? ? occ ? ? -6.628178e-01 ? -1.803634e+01 > ? ? ? ?Energy of MO: ? 378 ? ? occ ? ? -6.624261e-01 ? -1.802568e+01 > ? ? ? ?Energy of MO: ? 379 ? ? occ ? ? -6.614867e-01 ? -1.800011e+01 > ? ? ? ?Energy of MO: ? 380 ? ? occ ? ? -6.597124e-01 ? -1.795183e+01 > ? ? ? ?Energy of MO: ? 381 ? ? occ ? ? -6.566652e-01 ? -1.786891e+01 > ? ? ? ?Energy of MO: ? 382 ? ? occ ? ? -6.557428e-01 ? -1.784381e+01 > ? ? ? ?Energy of MO: ? 383 ? ? occ ? ? -6.538870e-01 ? -1.779331e+01 > ? ? ? ?Energy of MO: ? 384 ? ? occ ? ? -6.530819e-01 ? -1.777140e+01 > ? ? ? ?Energy of MO: ? 385 ? ? occ ? ? -6.530379e-01 ? -1.777021e+01 > ? ? ? ?Energy of MO: ? 386 ? ? occ ? ? -6.519373e-01 ? -1.774026e+01 > ? ? ? ?Energy of MO: ? 387 ? ? occ ? ? -6.517532e-01 ? -1.773525e+01 > ? ? ? ?Energy of MO: ? 388 ? ? occ ? ? -6.517421e-01 ? -1.773495e+01 > ? ? ? ?Energy of MO: ? 389 ? ? occ ? ? -6.512158e-01 ? -1.772063e+01 > ? ? ? ?Energy of MO: ? 390 ? ? occ ? ? -6.480946e-01 ? -1.763569e+01 > ? ? ? ?Energy of MO: ? 391 ? ? occ ? ? -6.480165e-01 ? -1.763357e+01 > ? ? ? ?Energy of MO: ? 392 ? ? occ ? ? -6.469491e-01 ? -1.760452e+01 > ? ? ? ?Energy of MO: ? 393 ? ? occ ? ? -6.452689e-01 ? -1.755880e+01 > ? ? ? ?Energy of MO: ? 394 ? ? occ ? ? -6.439746e-01 ? -1.752358e+01 > ? ? ? ?Energy of MO: ? 395 ? ? occ ? ? -6.437408e-01 ? -1.751722e+01 > ? ? ? ?Energy of MO: ? 396 ? ? occ ? ? -6.419942e-01 ? -1.746969e+01 > ? ? ? ?Energy of MO: ? 397 ? ? occ ? ? -6.410267e-01 ? -1.744336e+01 > ? ? ? ?Energy of MO: ? 398 ? ? occ ? ? -6.403268e-01 ? -1.742432e+01 > ? ? ? ?Energy of MO: ? 399 ? ? occ ? ? -6.399845e-01 ? -1.741500e+01 > ? ? ? ?Energy of MO: ? 400 ? ? occ ? ? -6.397536e-01 ? -1.740872e+01 > ? ? ? ?Energy of MO: ? 401 ? ? occ ? ? -6.388537e-01 ? -1.738423e+01 > ? ? ? ?Energy of MO: ? 402 ? ? occ ? ? -6.376412e-01 ? -1.735124e+01 > ? ? ? ?Energy of MO: ? 403 ? ? occ ? ? -6.363298e-01 ? -1.731555e+01 > ? ? ? ?Energy of MO: ? 404 ? ? occ ? ? -6.357921e-01 ? -1.730092e+01 > ? ? ? ?Energy of MO: ? 405 ? ? occ ? ? -6.344616e-01 ? -1.726472e+01 > ? ? ? ?Energy of MO: ? 406 ? ? occ ? ? -6.340545e-01 ? -1.725364e+01 > ? ? ? ?Energy of MO: ? 407 ? ? occ ? ? -6.338162e-01 ? -1.724716e+01 > ? ? ? ?Energy of MO: ? 408 ? ? occ ? ? -6.332124e-01 ? -1.723072e+01 > ? ? ? ?Energy of MO: ? 409 ? ? occ ? ? -6.320296e-01 ? -1.719854e+01 > ? ? ? ?Energy of MO: ? 410 ? ? occ ? ? -6.318599e-01 ? -1.719392e+01 > ? ? ? ?Energy of MO: ? 411 ? ? occ ? ? -6.312451e-01 ? -1.717719e+01 > ? ? ? ?Energy of MO: ? 412 ? ? occ ? ? -6.310830e-01 ? -1.717278e+01 > ? ? ? ?Energy of MO: ? 413 ? ? occ ? ? -6.291213e-01 ? -1.711940e+01 > ? ? ? ?Energy of MO: ? 414 ? ? occ ? ? -6.287701e-01 ? -1.710984e+01 > ? ? ? ?Energy of MO: ? 415 ? ? occ ? ? -6.286531e-01 ? -1.710666e+01 > ? ? ? ?Energy of MO: ? 416 ? ? occ ? ? -6.283733e-01 ? -1.709904e+01 > ? ? ? ?Energy of MO: ? 417 ? ? occ ? ? -6.281506e-01 ? -1.709299e+01 > ? ? ? ?Energy of MO: ? 418 ? ? occ ? ? -6.279331e-01 ? -1.708706e+01 > ? ? ? ?Energy of MO: ? 419 ? ? occ ? ? -6.277704e-01 ? -1.708264e+01 > ? ? ? ?Energy of MO: ? 420 ? ? occ ? ? -6.274480e-01 ? -1.707386e+01 > ? ? ? ?Energy of MO: ? 421 ? ? occ ? ? -6.264867e-01 ? -1.704771e+01 > ? ? ? ?Energy of MO: ? 422 ? ? occ ? ? -6.242784e-01 ? -1.698762e+01 > ? ? ? ?Energy of MO: ? 423 ? ? occ ? ? -6.222458e-01 ? -1.693231e+01 > ? ? ? ?Energy of MO: ? 424 ? ? occ ? ? -6.216073e-01 ? -1.691493e+01 > ? ? ? ?Energy of MO: ? 425 ? ? occ ? ? -6.199218e-01 ? -1.686907e+01 > ? ? ? ?Energy of MO: ? 426 ? ? occ ? ? -6.193726e-01 ? -1.685412e+01 > ? ? ? ?Energy of MO: ? 427 ? ? occ ? ? -6.189762e-01 ? -1.684334e+01 > ? ? ? ?Energy of MO: ? 428 ? ? occ ? ? -6.174711e-01 ? -1.680238e+01 > ? ? ? ?Energy of MO: ? 429 ? ? occ ? ? -6.161178e-01 ? -1.676555e+01 > ? ? ? ?Energy of MO: ? 430 ? ? occ ? ? -6.158665e-01 ? -1.675871e+01 > ? ? ? ?Energy of MO: ? 431 ? ? occ ? ? -6.143309e-01 ? -1.671693e+01 > ? ? ? ?Energy of MO: ? 432 ? ? occ ? ? -6.142362e-01 ? -1.671435e+01 > ? ? ? ?Energy of MO: ? 433 ? ? occ ? ? -6.116069e-01 ? -1.664280e+01 > ? ? ? ?Energy of MO: ? 434 ? ? occ ? ? -6.111740e-01 ? -1.663102e+01 > ? ? ? ?Energy of MO: ? 435 ? ? occ ? ? -6.107673e-01 ? -1.661996e+01 > ? ? ? ?Energy of MO: ? 436 ? ? occ ? ? -6.107003e-01 ? -1.661813e+01 > ? ? ? ?Energy of MO: ? 437 ? ? occ ? ? -6.105751e-01 ? -1.661473e+01 > ? ? ? ?Energy of MO: ? 438 ? ? occ ? ? -6.101850e-01 ? -1.660411e+01 > ? ? ? ?Energy of MO: ? 439 ? ? occ ? ? -6.095170e-01 ? -1.658593e+01 > ? ? ? ?Energy of MO: ? 440 ? ? occ ? ? -6.091797e-01 ? -1.657676e+01 > ? ? ? ?Energy of MO: ? 441 ? ? occ ? ? -6.082829e-01 ? -1.655235e+01 > ? ? ? ?Energy of MO: ? 442 ? ? occ ? ? -6.078066e-01 ? -1.653939e+01 > ? ? ? ?Energy of MO: ? 443 ? ? occ ? ? -6.076879e-01 ? -1.653616e+01 > ? ? ? ?Energy of MO: ? 444 ? ? occ ? ? -6.074941e-01 ? -1.653089e+01 > ? ? ? ?Energy of MO: ? 445 ? ? occ ? ? -6.073549e-01 ? -1.652710e+01 > ? ? ? ?Energy of MO: ? 446 ? ? occ ? ? -6.057369e-01 ? -1.648307e+01 > ? ? ? ?Energy of MO: ? 447 ? ? occ ? ? -6.047059e-01 ? -1.645502e+01 > ? ? ? ?Energy of MO: ? 448 ? ? occ ? ? -6.044856e-01 ? -1.644902e+01 > ? ? ? ?Energy of MO: ? 449 ? ? occ ? ? -6.042905e-01 ? -1.644371e+01 > ? ? ? ?Energy of MO: ? 450 ? ? occ ? ? -6.035131e-01 ? -1.642256e+01 > ? ? ? ?Energy of MO: ? 451 ? ? occ ? ? -6.034780e-01 ? -1.642160e+01 > ? ? ? ?Energy of MO: ? 452 ? ? occ ? ? -6.030863e-01 ? -1.641095e+01 > ? ? ? ?Energy of MO: ? 453 ? ? occ ? ? -6.025981e-01 ? -1.639766e+01 > ? ? ? ?Energy of MO: ? 454 ? ? occ ? ? -6.024687e-01 ? -1.639414e+01 > ? ? ? ?Energy of MO: ? 455 ? ? occ ? ? -6.013287e-01 ? -1.636312e+01 > ? ? ? ?Energy of MO: ? 456 ? ? occ ? ? -6.003557e-01 ? -1.633664e+01 > ? ? ? ?Energy of MO: ? 457 ? ? occ ? ? -5.999782e-01 ? -1.632637e+01 > ? ? ? ?Energy of MO: ? 458 ? ? occ ? ? -5.992963e-01 ? -1.630781e+01 > ? ? ? ?Energy of MO: ? 459 ? ? occ ? ? -5.992737e-01 ? -1.630720e+01 > ? ? ? ?Energy of MO: ? 460 ? ? occ ? ? -5.991827e-01 ? -1.630472e+01 > ? ? ? ?Energy of MO: ? 461 ? ? occ ? ? -5.985084e-01 ? -1.628637e+01 > ? ? ? ?Energy of MO: ? 462 ? ? occ ? ? -5.984168e-01 ? -1.628388e+01 > ? ? ? ?Energy of MO: ? 463 ? ? occ ? ? -5.977716e-01 ? -1.626632e+01 > ? ? ? ?Energy of MO: ? 464 ? ? occ ? ? -5.971559e-01 ? -1.624957e+01 > ? ? ? ?Energy of MO: ? 465 ? ? occ ? ? -5.966927e-01 ? -1.623697e+01 > ? ? ? ?Energy of MO: ? 466 ? ? occ ? ? -5.958558e-01 ? -1.621419e+01 > ? ? ? ?Energy of MO: ? 467 ? ? occ ? ? -5.953480e-01 ? -1.620037e+01 > ? ? ? ?Energy of MO: ? 468 ? ? occ ? ? -5.953258e-01 ? -1.619977e+01 > ? ? ? ?Energy of MO: ? 469 ? ? occ ? ? -5.952315e-01 ? -1.619720e+01 > ? ? ? ?Energy of MO: ? 470 ? ? occ ? ? -5.924617e-01 ? -1.612183e+01 > ? ? ? ?Energy of MO: ? 471 ? ? occ ? ? -5.924328e-01 ? -1.612105e+01 > ? ? ? ?Energy of MO: ? 472 ? ? occ ? ? -5.923702e-01 ? -1.611934e+01 > ? ? ? ?Energy of MO: ? 473 ? ? occ ? ? -5.923434e-01 ? -1.611861e+01 > ? ? ? ?Energy of MO: ? 474 ? ? occ ? ? -5.911697e-01 ? -1.608667e+01 > ? ? ? ?Energy of MO: ? 475 ? ? occ ? ? -5.909082e-01 ? -1.607956e+01 > ? ? ? ?Energy of MO: ? 476 ? ? occ ? ? -5.907354e-01 ? -1.607486e+01 > ? ? ? ?Energy of MO: ? 477 ? ? occ ? ? -5.903956e-01 ? -1.606561e+01 > ? ? ? ?Energy of MO: ? 478 ? ? occ ? ? -5.900891e-01 ? -1.605727e+01 > ? ? ? ?Energy of MO: ? 479 ? ? occ ? ? -5.899993e-01 ? -1.605483e+01 > ? ? ? ?Energy of MO: ? 480 ? ? occ ? ? -5.892694e-01 ? -1.603496e+01 > ? ? ? ?Energy of MO: ? 481 ? ? occ ? ? -5.888203e-01 ? -1.602274e+01 > ? ? ? ?Energy of MO: ? 482 ? ? occ ? ? -5.885725e-01 ? -1.601600e+01 > ? ? ? ?Energy of MO: ? 483 ? ? occ ? ? -5.880873e-01 ? -1.600280e+01 > ? ? ? ?Energy of MO: ? 484 ? ? occ ? ? -5.877597e-01 ? -1.599388e+01 > ? ? ? ?Energy of MO: ? 485 ? ? occ ? ? -5.875997e-01 ? -1.598953e+01 > ? ? ? ?Energy of MO: ? 486 ? ? occ ? ? -5.872618e-01 ? -1.598034e+01 > ? ? ? ?Energy of MO: ? 487 ? ? occ ? ? -5.870319e-01 ? -1.597408e+01 > ? ? ? ?Energy of MO: ? 488 ? ? occ ? ? -5.865944e-01 ? -1.596217e+01 > ? ? ? ?Energy of MO: ? 489 ? ? occ ? ? -5.865057e-01 ? -1.595976e+01 > ? ? ? ?Energy of MO: ? 490 ? ? occ ? ? -5.864332e-01 ? -1.595779e+01 > ? ? ? ?Energy of MO: ? 491 ? ? occ ? ? -5.862753e-01 ? -1.595349e+01 > ? ? ? ?Energy of MO: ? 492 ? ? occ ? ? -5.859848e-01 ? -1.594559e+01 > ? ? ? ?Energy of MO: ? 493 ? ? occ ? ? -5.854841e-01 ? -1.593196e+01 > ? ? ? ?Energy of MO: ? 494 ? ? occ ? ? -5.851464e-01 ? -1.592277e+01 > ? ? ? ?Energy of MO: ? 495 ? ? occ ? ? -5.849428e-01 ? -1.591723e+01 > ? ? ? ?Energy of MO: ? 496 ? ? occ ? ? -5.845107e-01 ? -1.590547e+01 > ? ? ? ?Energy of MO: ? 497 ? ? occ ? ? -5.841533e-01 ? -1.589575e+01 > ? ? ? ?Energy of MO: ? 498 ? ? occ ? ? -5.840516e-01 ? -1.589298e+01 > ? ? ? ?Energy of MO: ? 499 ? ? occ ? ? -5.839319e-01 ? -1.588972e+01 > ? ? ? ?Energy of MO: ? 500 ? ? occ ? ? -5.833917e-01 ? -1.587502e+01 > ? ? ? ?Energy of MO: ? 501 ? ? occ ? ? -5.825127e-01 ? -1.585110e+01 > ? ? ? ?Energy of MO: ? 502 ? ? occ ? ? -5.824239e-01 ? -1.584869e+01 > ? ? ? ?Energy of MO: ? 503 ? ? occ ? ? -5.821778e-01 ? -1.584199e+01 > ? ? ? ?Energy of MO: ? 504 ? ? occ ? ? -5.821140e-01 ? -1.584026e+01 > ? ? ? ?Energy of MO: ? 505 ? ? occ ? ? -5.813175e-01 ? -1.581858e+01 > ? ? ? ?Energy of MO: ? 506 ? ? occ ? ? -5.799457e-01 ? -1.578125e+01 > ? ? ? ?Energy of MO: ? 507 ? ? occ ? ? -5.797504e-01 ? -1.577594e+01 > ? ? ? ?Energy of MO: ? 508 ? ? occ ? ? -5.796427e-01 ? -1.577301e+01 > ? ? ? ?Energy of MO: ? 509 ? ? occ ? ? -5.791788e-01 ? -1.576038e+01 > ? ? ? ?Energy of MO: ? 510 ? ? occ ? ? -5.790376e-01 ? -1.575654e+01 > ? ? ? ?Energy of MO: ? 511 ? ? occ ? ? -5.779848e-01 ? -1.572789e+01 > ? ? ? ?Energy of MO: ? 512 ? ? occ ? ? -5.779150e-01 ? -1.572599e+01 > ? ? ? ?Energy of MO: ? 513 ? ? occ ? ? -5.772467e-01 ? -1.570781e+01 > ? ? ? ?Energy of MO: ? 514 ? ? occ ? ? -5.770291e-01 ? -1.570189e+01 > ? ? ? ?Energy of MO: ? 515 ? ? occ ? ? -5.765630e-01 ? -1.568920e+01 > ? ? ? ?Energy of MO: ? 516 ? ? occ ? ? -5.764255e-01 ? -1.568546e+01 > ? ? ? ?Energy of MO: ? 517 ? ? occ ? ? -5.761595e-01 ? -1.567822e+01 > ? ? ? ?Energy of MO: ? 518 ? ? occ ? ? -5.757500e-01 ? -1.566708e+01 > ? ? ? ?Energy of MO: ? 519 ? ? occ ? ? -5.752464e-01 ? -1.565338e+01 > ? ? ? ?Energy of MO: ? 520 ? ? occ ? ? -5.750058e-01 ? -1.564683e+01 > ? ? ? ?Energy of MO: ? 521 ? ? occ ? ? -5.746869e-01 ? -1.563815e+01 > ? ? ? ?Energy of MO: ? 522 ? ? occ ? ? -5.743328e-01 ? -1.562852e+01 > ? ? ? ?Energy of MO: ? 523 ? ? occ ? ? -5.740837e-01 ? -1.562174e+01 > ? ? ? ?Energy of MO: ? 524 ? ? occ ? ? -5.739142e-01 ? -1.561713e+01 > ? ? ? ?Energy of MO: ? 525 ? ? occ ? ? -5.728089e-01 ? -1.558705e+01 > ? ? ? ?Energy of MO: ? 526 ? ? occ ? ? -5.727478e-01 ? -1.558539e+01 > ? ? ? ?Energy of MO: ? 527 ? ? occ ? ? -5.725956e-01 ? -1.558124e+01 > ? ? ? ?Energy of MO: ? 528 ? ? occ ? ? -5.724738e-01 ? -1.557793e+01 > ? ? ? ?Energy of MO: ? 529 ? ? occ ? ? -5.717463e-01 ? -1.555813e+01 > ? ? ? ?Energy of MO: ? 530 ? ? occ ? ? -5.716022e-01 ? -1.555421e+01 > ? ? ? ?Energy of MO: ? 531 ? ? occ ? ? -5.711265e-01 ? -1.554127e+01 > ? ? ? ?Energy of MO: ? 532 ? ? occ ? ? -5.698817e-01 ? -1.550739e+01 > ? ? ? ?Energy of MO: ? 533 ? ? occ ? ? -5.692315e-01 ? -1.548970e+01 > ? ? ? ?Energy of MO: ? 534 ? ? occ ? ? -5.682432e-01 ? -1.546281e+01 > ? ? ? ?Energy of MO: ? 535 ? ? occ ? ? -5.676058e-01 ? -1.544546e+01 > ? ? ? ?Energy of MO: ? 536 ? ? occ ? ? -5.671696e-01 ? -1.543359e+01 > ? ? ? ?Energy of MO: ? 537 ? ? occ ? ? -5.670249e-01 ? -1.542966e+01 > ? ? ? ?Energy of MO: ? 538 ? ? occ ? ? -5.663249e-01 ? -1.541061e+01 > ? ? ? ?Energy of MO: ? 539 ? ? occ ? ? -5.661309e-01 ? -1.540533e+01 > ? ? ? ?Energy of MO: ? 540 ? ? occ ? ? -5.656503e-01 ? -1.539225e+01 > ? ? ? ?Energy of MO: ? 541 ? ? occ ? ? -5.656023e-01 ? -1.539094e+01 > ? ? ? ?Energy of MO: ? 542 ? ? occ ? ? -5.651991e-01 ? -1.537997e+01 > ? ? ? ?Energy of MO: ? 543 ? ? occ ? ? -5.649148e-01 ? -1.537224e+01 > ? ? ? ?Energy of MO: ? 544 ? ? occ ? ? -5.641437e-01 ? -1.535125e+01 > ? ? ? ?Energy of MO: ? 545 ? ? occ ? ? -5.635205e-01 ? -1.533430e+01 > ? ? ? ?Energy of MO: ? 546 ? ? occ ? ? -5.631189e-01 ? -1.532337e+01 > ? ? ? ?Energy of MO: ? 547 ? ? occ ? ? -5.616287e-01 ? -1.528282e+01 > ? ? ? ?Energy of MO: ? 548 ? ? occ ? ? -5.610699e-01 ? -1.526761e+01 > ? ? ? ?Energy of MO: ? 549 ? ? occ ? ? -5.609028e-01 ? -1.526306e+01 > ? ? ? ?Energy of MO: ? 550 ? ? occ ? ? -5.605933e-01 ? -1.525464e+01 > ? ? ? ?Energy of MO: ? 551 ? ? occ ? ? -5.586895e-01 ? -1.520284e+01 > ? ? ? ?Energy of MO: ? 552 ? ? occ ? ? -5.580367e-01 ? -1.518507e+01 > ? ? ? ?Energy of MO: ? 553 ? ? occ ? ? -5.579767e-01 ? -1.518344e+01 > ? ? ? ?Energy of MO: ? 554 ? ? occ ? ? -5.564140e-01 ? -1.514092e+01 > ? ? ? ?Energy of MO: ? 555 ? ? occ ? ? -5.541233e-01 ? -1.507858e+01 > ? ? ? ?Energy of MO: ? 556 ? ? occ ? ? -5.536730e-01 ? -1.506633e+01 > ? ? ? ?Energy of MO: ? 557 ? ? occ ? ? -5.533485e-01 ? -1.505750e+01 > ? ? ? ?Energy of MO: ? 558 ? ? occ ? ? -5.522983e-01 ? -1.502892e+01 > ? ? ? ?Energy of MO: ? 559 ? ? occ ? ? -5.519832e-01 ? -1.502035e+01 > ? ? ? ?Energy of MO: ? 560 ? ? occ ? ? -5.517766e-01 ? -1.501472e+01 > ? ? ? ?Energy of MO: ? 561 ? ? occ ? ? -5.510090e-01 ? -1.499384e+01 > ? ? ? ?Energy of MO: ? 562 ? ? occ ? ? -5.499364e-01 ? -1.496465e+01 > ? ? ? ?Energy of MO: ? 563 ? ? occ ? ? -5.485169e-01 ? -1.492602e+01 > ? ? ? ?Energy of MO: ? 564 ? ? occ ? ? -5.470103e-01 ? -1.488503e+01 > ? ? ? ?Energy of MO: ? 565 ? ? occ ? ? -5.460278e-01 ? -1.485829e+01 > ? ? ? ?Energy of MO: ? 566 ? ? occ ? ? -5.457625e-01 ? -1.485107e+01 > ? ? ? ?Energy of MO: ? 567 ? ? occ ? ? -5.457125e-01 ? -1.484971e+01 > ? ? ? ?Energy of MO: ? 568 ? ? occ ? ? -5.451496e-01 ? -1.483440e+01 > ? ? ? ?Energy of MO: ? 569 ? ? occ ? ? -5.449317e-01 ? -1.482847e+01 > ? ? ? ?Energy of MO: ? 570 ? ? occ ? ? -5.440740e-01 ? -1.480513e+01 > ? ? ? ?Energy of MO: ? 571 ? ? occ ? ? -5.437460e-01 ? -1.479620e+01 > ? ? ? ?Energy of MO: ? 572 ? ? occ ? ? -5.431417e-01 ? -1.477976e+01 > ? ? ? ?Energy of MO: ? 573 ? ? occ ? ? -5.430607e-01 ? -1.477755e+01 > ? ? ? ?Energy of MO: ? 574 ? ? occ ? ? -5.423558e-01 ? -1.475837e+01 > ? ? ? ?Energy of MO: ? 575 ? ? occ ? ? -5.421541e-01 ? -1.475288e+01 > ? ? ? ?Energy of MO: ? 576 ? ? occ ? ? -5.418527e-01 ? -1.474468e+01 > ? ? ? ?Energy of MO: ? 577 ? ? occ ? ? -5.411736e-01 ? -1.472620e+01 > ? ? ? ?Energy of MO: ? 578 ? ? occ ? ? -5.403326e-01 ? -1.470332e+01 > ? ? ? ?Energy of MO: ? 579 ? ? occ ? ? -5.396840e-01 ? -1.468567e+01 > ? ? ? ?Energy of MO: ? 580 ? ? occ ? ? -5.393836e-01 ? -1.467749e+01 > ? ? ? ?Energy of MO: ? 581 ? ? occ ? ? -5.389239e-01 ? -1.466498e+01 > ? ? ? ?Energy of MO: ? 582 ? ? occ ? ? -5.382351e-01 ? -1.464624e+01 > ? ? ? ?Energy of MO: ? 583 ? ? occ ? ? -5.376614e-01 ? -1.463063e+01 > ? ? ? ?Energy of MO: ? 584 ? ? occ ? ? -5.362046e-01 ? -1.459099e+01 > ? ? ? ?Energy of MO: ? 585 ? ? occ ? ? -5.360543e-01 ? -1.458690e+01 > ? ? ? ?Energy of MO: ? 586 ? ? occ ? ? -5.356818e-01 ? -1.457676e+01 > ? ? ? ?Energy of MO: ? 587 ? ? occ ? ? -5.347867e-01 ? -1.455240e+01 > ? ? ? ?Energy of MO: ? 588 ? ? occ ? ? -5.346733e-01 ? -1.454932e+01 > ? ? ? ?Energy of MO: ? 589 ? ? occ ? ? -5.339380e-01 ? -1.452931e+01 > ? ? ? ?Energy of MO: ? 590 ? ? occ ? ? -5.334839e-01 ? -1.451695e+01 > ? ? ? ?Energy of MO: ? 591 ? ? occ ? ? -5.322770e-01 ? -1.448411e+01 > ? ? ? ?Energy of MO: ? 592 ? ? occ ? ? -5.320175e-01 ? -1.447705e+01 > ? ? ? ?Energy of MO: ? 593 ? ? occ ? ? -5.317831e-01 ? -1.447067e+01 > ? ? ? ?Energy of MO: ? 594 ? ? occ ? ? -5.310865e-01 ? -1.445171e+01 > ? ? ? ?Energy of MO: ? 595 ? ? occ ? ? -5.303263e-01 ? -1.443103e+01 > ? ? ? ?Energy of MO: ? 596 ? ? occ ? ? -5.301147e-01 ? -1.442527e+01 > ? ? ? ?Energy of MO: ? 597 ? ? occ ? ? -5.276965e-01 ? -1.435947e+01 > ? ? ? ?Energy of MO: ? 598 ? ? occ ? ? -5.275435e-01 ? -1.435530e+01 > ? ? ? ?Energy of MO: ? 599 ? ? occ ? ? -5.268230e-01 ? -1.433570e+01 > ? ? ? ?Energy of MO: ? 600 ? ? occ ? ? -5.260196e-01 ? -1.431384e+01 > ? ? ? ?Energy of MO: ? 601 ? ? occ ? ? -5.223494e-01 ? -1.421396e+01 > ? ? ? ?Energy of MO: ? 602 ? ? occ ? ? -5.220941e-01 ? -1.420702e+01 > ? ? ? ?Energy of MO: ? 603 ? ? occ ? ? -5.212143e-01 ? -1.418308e+01 > ? ? ? ?Energy of MO: ? 604 ? ? occ ? ? -5.202812e-01 ? -1.415768e+01 > ? ? ? ?Energy of MO: ? 605 ? ? occ ? ? -5.197313e-01 ? -1.414272e+01 > ? ? ? ?Energy of MO: ? 606 ? ? occ ? ? -5.182371e-01 ? -1.410206e+01 > ? ? ? ?Energy of MO: ? 607 ? ? occ ? ? -5.175686e-01 ? -1.408387e+01 > ? ? ? ?Energy of MO: ? 608 ? ? occ ? ? -5.162081e-01 ? -1.404685e+01 > ? ? ? ?Energy of MO: ? 609 ? ? occ ? ? -5.156897e-01 ? -1.403274e+01 > ? ? ? ?Energy of MO: ? 610 ? ? occ ? ? -5.155896e-01 ? -1.403002e+01 > ? ? ? ?Energy of MO: ? 611 ? ? occ ? ? -5.150138e-01 ? -1.401435e+01 > ? ? ? ?Energy of MO: ? 612 ? ? occ ? ? -5.133006e-01 ? -1.396773e+01 > ? ? ? ?Energy of MO: ? 613 ? ? occ ? ? -5.130142e-01 ? -1.395994e+01 > ? ? ? ?Energy of MO: ? 614 ? ? occ ? ? -5.126902e-01 ? -1.395112e+01 > ? ? ? ?Energy of MO: ? 615 ? ? occ ? ? -5.124592e-01 ? -1.394483e+01 > ? ? ? ?Energy of MO: ? 616 ? ? occ ? ? -5.117882e-01 ? -1.392658e+01 > ? ? ? ?Energy of MO: ? 617 ? ? occ ? ? -5.083196e-01 ? -1.383219e+01 > ? ? ? ?Energy of MO: ? 618 ? ? occ ? ? -5.081286e-01 ? -1.382699e+01 > ? ? ? ?Energy of MO: ? 619 ? ? occ ? ? -5.076970e-01 ? -1.381525e+01 > ? ? ? ?Energy of MO: ? 620 ? ? occ ? ? -5.073393e-01 ? -1.380552e+01 > ? ? ? ?Energy of MO: ? 621 ? ? occ ? ? -5.058172e-01 ? -1.376410e+01 > ? ? ? ?Energy of MO: ? 622 ? ? occ ? ? -5.056272e-01 ? -1.375893e+01 > ? ? ? ?Energy of MO: ? 623 ? ? occ ? ? -5.053686e-01 ? -1.375189e+01 > ? ? ? ?Energy of MO: ? 624 ? ? occ ? ? -5.050067e-01 ? -1.374204e+01 > ? ? ? ?Energy of MO: ? 625 ? ? occ ? ? -5.039411e-01 ? -1.371304e+01 > ? ? ? ?Energy of MO: ? 626 ? ? occ ? ? -5.038063e-01 ? -1.370938e+01 > ? ? ? ?Energy of MO: ? 627 ? ? occ ? ? -5.032251e-01 ? -1.369356e+01 > ? ? ? ?Energy of MO: ? 628 ? ? occ ? ? -5.031584e-01 ? -1.369175e+01 > ? ? ? ?Energy of MO: ? 629 ? ? occ ? ? -5.020678e-01 ? -1.366207e+01 > ? ? ? ?Energy of MO: ? 630 ? ? occ ? ? -5.012480e-01 ? -1.363976e+01 > ? ? ? ?Energy of MO: ? 631 ? ? occ ? ? -5.007901e-01 ? -1.362730e+01 > ? ? ? ?Energy of MO: ? 632 ? ? occ ? ? -5.005715e-01 ? -1.362135e+01 > ? ? ? ?Energy of MO: ? 633 ? ? occ ? ? -5.005130e-01 ? -1.361976e+01 > ? ? ? ?Energy of MO: ? 634 ? ? occ ? ? -4.999002e-01 ? -1.360308e+01 > ? ? ? ?Energy of MO: ? 635 ? ? occ ? ? -4.998764e-01 ? -1.360244e+01 > ? ? ? ?Energy of MO: ? 636 ? ? occ ? ? -4.997230e-01 ? -1.359826e+01 > ? ? ? ?Energy of MO: ? 637 ? ? occ ? ? -4.993651e-01 ? -1.358852e+01 > ? ? ? ?Energy of MO: ? 638 ? ? occ ? ? -4.986598e-01 ? -1.356933e+01 > ? ? ? ?Energy of MO: ? 639 ? ? occ ? ? -4.983493e-01 ? -1.356088e+01 > ? ? ? ?Energy of MO: ? 640 ? ? occ ? ? -4.968282e-01 ? -1.351949e+01 > ? ? ? ?Energy of MO: ? 641 ? ? occ ? ? -4.957526e-01 ? -1.349022e+01 > ? ? ? ?Energy of MO: ? 642 ? ? occ ? ? -4.956089e-01 ? -1.348631e+01 > ? ? ? ?Energy of MO: ? 643 ? ? occ ? ? -4.953239e-01 ? -1.347856e+01 > ? ? ? ?Energy of MO: ? 644 ? ? occ ? ? -4.952436e-01 ? -1.347637e+01 > ? ? ? ?Energy of MO: ? 645 ? ? occ ? ? -4.949508e-01 ? -1.346840e+01 > ? ? ? ?Energy of MO: ? 646 ? ? occ ? ? -4.945821e-01 ? -1.345837e+01 > ? ? ? ?Energy of MO: ? 647 ? ? occ ? ? -4.940928e-01 ? -1.344506e+01 > ? ? ? ?Energy of MO: ? 648 ? ? occ ? ? -4.930774e-01 ? -1.341743e+01 > ? ? ? ?Energy of MO: ? 649 ? ? occ ? ? -4.920993e-01 ? -1.339081e+01 > ? ? ? ?Energy of MO: ? 650 ? ? occ ? ? -4.917115e-01 ? -1.338026e+01 > ? ? ? ?Energy of MO: ? 651 ? ? occ ? ? -4.907180e-01 ? -1.335322e+01 > ? ? ? ?Energy of MO: ? 652 ? ? occ ? ? -4.905720e-01 ? -1.334925e+01 > ? ? ? ?Energy of MO: ? 653 ? ? occ ? ? -4.904133e-01 ? -1.334493e+01 > ? ? ? ?Energy of MO: ? 654 ? ? occ ? ? -4.900029e-01 ? -1.333376e+01 > ? ? ? ?Energy of MO: ? 655 ? ? occ ? ? -4.899783e-01 ? -1.333310e+01 > ? ? ? ?Energy of MO: ? 656 ? ? occ ? ? -4.894036e-01 ? -1.331746e+01 > ? ? ? ?Energy of MO: ? 657 ? ? occ ? ? -4.893023e-01 ? -1.331470e+01 > ? ? ? ?Energy of MO: ? 658 ? ? occ ? ? -4.892784e-01 ? -1.331405e+01 > ? ? ? ?Energy of MO: ? 659 ? ? occ ? ? -4.888760e-01 ? -1.330310e+01 > ? ? ? ?Energy of MO: ? 660 ? ? occ ? ? -4.885146e-01 ? -1.329326e+01 > ? ? ? ?Energy of MO: ? 661 ? ? occ ? ? -4.882802e-01 ? -1.328689e+01 > ? ? ? ?Energy of MO: ? 662 ? ? occ ? ? -4.865909e-01 ? -1.324092e+01 > ? ? ? ?Energy of MO: ? 663 ? ? occ ? ? -4.858452e-01 ? -1.322063e+01 > ? ? ? ?Energy of MO: ? 664 ? ? occ ? ? -4.849229e-01 ? -1.319553e+01 > ? ? ? ?Energy of MO: ? 665 ? ? occ ? ? -4.847030e-01 ? -1.318955e+01 > ? ? ? ?Energy of MO: ? 666 ? ? occ ? ? -4.846453e-01 ? -1.318798e+01 > ? ? ? ?Energy of MO: ? 667 ? ? occ ? ? -4.830577e-01 ? -1.314477e+01 > ? ? ? ?Energy of MO: ? 668 ? ? occ ? ? -4.827936e-01 ? -1.313759e+01 > ? ? ? ?Energy of MO: ? 669 ? ? occ ? ? -4.826706e-01 ? -1.313424e+01 > ? ? ? ?Energy of MO: ? 670 ? ? occ ? ? -4.824891e-01 ? -1.312930e+01 > ? ? ? ?Energy of MO: ? 671 ? ? occ ? ? -4.823662e-01 ? -1.312596e+01 > ? ? ? ?Energy of MO: ? 672 ? ? occ ? ? -4.820071e-01 ? -1.311618e+01 > ? ? ? ?Energy of MO: ? 673 ? ? occ ? ? -4.804835e-01 ? -1.307473e+01 > ? ? ? ?Energy of MO: ? 674 ? ? occ ? ? -4.799942e-01 ? -1.306141e+01 > ? ? ? ?Energy of MO: ? 675 ? ? occ ? ? -4.793525e-01 ? -1.304395e+01 > ? ? ? ?Energy of MO: ? 676 ? ? occ ? ? -4.791019e-01 ? -1.303713e+01 > ? ? ? ?Energy of MO: ? 677 ? ? occ ? ? -4.782939e-01 ? -1.301514e+01 > ? ? ? ?Energy of MO: ? 678 ? ? occ ? ? -4.778186e-01 ? -1.300221e+01 > ? ? ? ?Energy of MO: ? 679 ? ? occ ? ? -4.771334e-01 ? -1.298357e+01 > ? ? ? ?Energy of MO: ? 680 ? ? occ ? ? -4.764615e-01 ? -1.296528e+01 > ? ? ? ?Energy of MO: ? 681 ? ? occ ? ? -4.749782e-01 ? -1.292492e+01 > ? ? ? ?Energy of MO: ? 682 ? ? occ ? ? -4.748893e-01 ? -1.292250e+01 > ? ? ? ?Energy of MO: ? 683 ? ? occ ? ? -4.737243e-01 ? -1.289080e+01 > ? ? ? ?Energy of MO: ? 684 ? ? occ ? ? -4.732340e-01 ? -1.287746e+01 > ? ? ? ?Energy of MO: ? 685 ? ? occ ? ? -4.716067e-01 ? -1.283317e+01 > ? ? ? ?Energy of MO: ? 686 ? ? occ ? ? -4.712094e-01 ? -1.282236e+01 > ? ? ? ?Energy of MO: ? 687 ? ? occ ? ? -4.711300e-01 ? -1.282020e+01 > ? ? ? ?Energy of MO: ? 688 ? ? occ ? ? -4.710336e-01 ? -1.281758e+01 > ? ? ? ?Energy of MO: ? 689 ? ? occ ? ? -4.705657e-01 ? -1.280485e+01 > ? ? ? ?Energy of MO: ? 690 ? ? occ ? ? -4.704128e-01 ? -1.280069e+01 > ? ? ? ?Energy of MO: ? 691 ? ? occ ? ? -4.696357e-01 ? -1.277954e+01 > ? ? ? ?Energy of MO: ? 692 ? ? occ ? ? -4.694389e-01 ? -1.277418e+01 > ? ? ? ?Energy of MO: ? 693 ? ? occ ? ? -4.691505e-01 ? -1.276634e+01 > ? ? ? ?Energy of MO: ? 694 ? ? occ ? ? -4.680736e-01 ? -1.273703e+01 > ? ? ? ?Energy of MO: ? 695 ? ? occ ? ? -4.671538e-01 ? -1.271200e+01 > ? ? ? ?Energy of MO: ? 696 ? ? occ ? ? -4.670842e-01 ? -1.271011e+01 > ? ? ? ?Energy of MO: ? 697 ? ? occ ? ? -4.661748e-01 ? -1.268536e+01 > ? ? ? ?Energy of MO: ? 698 ? ? occ ? ? -4.659041e-01 ? -1.267800e+01 > ? ? ? ?Energy of MO: ? 699 ? ? occ ? ? -4.652197e-01 ? -1.265937e+01 > ? ? ? ?Energy of MO: ? 700 ? ? occ ? ? -4.643997e-01 ? -1.263706e+01 > ? ? ? ?Energy of MO: ? 701 ? ? occ ? ? -4.642157e-01 ? -1.263205e+01 > ? ? ? ?Energy of MO: ? 702 ? ? occ ? ? -4.639228e-01 ? -1.262408e+01 > ? ? ? ?Energy of MO: ? 703 ? ? occ ? ? -4.633230e-01 ? -1.260776e+01 > ? ? ? ?Energy of MO: ? 704 ? ? occ ? ? -4.618705e-01 ? -1.256824e+01 > ? ? ? ?Energy of MO: ? 705 ? ? occ ? ? -4.615072e-01 ? -1.255835e+01 > ? ? ? ?Energy of MO: ? 706 ? ? occ ? ? -4.609610e-01 ? -1.254349e+01 > ? ? ? ?Energy of MO: ? 707 ? ? occ ? ? -4.607873e-01 ? -1.253876e+01 > ? ? ? ?Energy of MO: ? 708 ? ? occ ? ? -4.595694e-01 ? -1.250562e+01 > ? ? ? ?Energy of MO: ? 709 ? ? occ ? ? -4.594397e-01 ? -1.250209e+01 > ? ? ? ?Energy of MO: ? 710 ? ? occ ? ? -4.575079e-01 ? -1.244952e+01 > ? ? ? ?Energy of MO: ? 711 ? ? occ ? ? -4.572824e-01 ? -1.244339e+01 > ? ? ? ?Energy of MO: ? 712 ? ? occ ? ? -4.569751e-01 ? -1.243503e+01 > ? ? ? ?Energy of MO: ? 713 ? ? occ ? ? -4.562904e-01 ? -1.241639e+01 > ? ? ? ?Energy of MO: ? 714 ? ? occ ? ? -4.562138e-01 ? -1.241431e+01 > ? ? ? ?Energy of MO: ? 715 ? ? occ ? ? -4.553496e-01 ? -1.239079e+01 > ? ? ? ?Energy of MO: ? 716 ? ? occ ? ? -4.547883e-01 ? -1.237552e+01 > ? ? ? ?Energy of MO: ? 717 ? ? occ ? ? -4.541552e-01 ? -1.235829e+01 > ? ? ? ?Energy of MO: ? 718 ? ? occ ? ? -4.531464e-01 ? -1.233084e+01 > ? ? ? ?Energy of MO: ? 719 ? ? occ ? ? -4.529500e-01 ? -1.232550e+01 > ? ? ? ?Energy of MO: ? 720 ? ? occ ? ? -4.514308e-01 ? -1.228416e+01 > ? ? ? ?Energy of MO: ? 721 ? ? occ ? ? -4.507092e-01 ? -1.226452e+01 > ? ? ? ?Energy of MO: ? 722 ? ? occ ? ? -4.500365e-01 ? -1.224621e+01 > ? ? ? ?Energy of MO: ? 723 ? ? occ ? ? -4.498298e-01 ? -1.224059e+01 > ? ? ? ?Energy of MO: ? 724 ? ? occ ? ? -4.483972e-01 ? -1.220161e+01 > ? ? ? ?Energy of MO: ? 725 ? ? occ ? ? -4.466450e-01 ? -1.215393e+01 > ? ? ? ?Energy of MO: ? 726 ? ? occ ? ? -4.449221e-01 ? -1.210704e+01 > ? ? ? ?Energy of MO: ? 727 ? ? occ ? ? -4.442239e-01 ? -1.208804e+01 > ? ? ? ?Energy of MO: ? 728 ? ? occ ? ? -4.439646e-01 ? -1.208099e+01 > ? ? ? ?Energy of MO: ? 729 ? ? occ ? ? -4.433143e-01 ? -1.206329e+01 > ? ? ? ?Energy of MO: ? 730 ? ? occ ? ? -4.425614e-01 ? -1.204280e+01 > ? ? ? ?Energy of MO: ? 731 ? ? occ ? ? -4.422882e-01 ? -1.203537e+01 > ? ? ? ?Energy of MO: ? 732 ? ? occ ? ? -4.417343e-01 ? -1.202030e+01 > ? ? ? ?Energy of MO: ? 733 ? ? occ ? ? -4.402140e-01 ? -1.197893e+01 > ? ? ? ?Energy of MO: ? 734 ? ? occ ? ? -4.385057e-01 ? -1.193244e+01 > ? ? ? ?Energy of MO: ? 735 ? ? occ ? ? -4.364960e-01 ? -1.187776e+01 > ? ? ? ?Energy of MO: ? 736 ? ? occ ? ? -4.341189e-01 ? -1.181307e+01 > ? ? ? ?Energy of MO: ? 737 ? ? occ ? ? -4.339850e-01 ? -1.180943e+01 > ? ? ? ?Energy of MO: ? 738 ? ? occ ? ? -4.329360e-01 ? -1.178088e+01 > ? ? ? ?Energy of MO: ? 739 ? ? occ ? ? -4.325163e-01 ? -1.176946e+01 > ? ? ? ?Energy of MO: ? 740 ? ? occ ? ? -4.315610e-01 ? -1.174347e+01 > ? ? ? ?Energy of MO: ? 741 ? ? occ ? ? -4.313118e-01 ? -1.173668e+01 > ? ? ? ?Energy of MO: ? 742 ? ? occ ? ? -4.287204e-01 ? -1.166617e+01 > ? ? ? ?Energy of MO: ? 743 ? ? occ ? ? -4.276592e-01 ? -1.163729e+01 > ? ? ? ?Energy of MO: ? 744 ? ? occ ? ? -4.270788e-01 ? -1.162150e+01 > ? ? ? ?Energy of MO: ? 745 ? ? occ ? ? -4.262288e-01 ? -1.159837e+01 > ? ? ? ?Energy of MO: ? 746 ? ? occ ? ? -4.259243e-01 ? -1.159008e+01 > ? ? ? ?Energy of MO: ? 747 ? ? occ ? ? -4.243859e-01 ? -1.154822e+01 > ? ? ? ?Energy of MO: ? 748 ? ? occ ? ? -4.243056e-01 ? -1.154604e+01 > ? ? ? ?Energy of MO: ? 749 ? ? occ ? ? -4.221409e-01 ? -1.148713e+01 > ? ? ? ?Energy of MO: ? 750 ? ? occ ? ? -4.219502e-01 ? -1.148194e+01 > ? ? ? ?Energy of MO: ? 751 ? ? occ ? ? -4.217198e-01 ? -1.147567e+01 > ? ? ? ?Energy of MO: ? 752 ? ? occ ? ? -4.205421e-01 ? -1.144362e+01 > ? ? ? ?Energy of MO: ? 753 ? ? occ ? ? -4.204149e-01 ? -1.144016e+01 > ? ? ? ?Energy of MO: ? 754 ? ? occ ? ? -4.186970e-01 ? -1.139342e+01 > ? ? ? ?Energy of MO: ? 755 ? ? occ ? ? -4.168372e-01 ? -1.134281e+01 > ? ? ? ?Energy of MO: ? 756 ? ? occ ? ? -4.165305e-01 ? -1.133446e+01 > ? ? ? ?Energy of MO: ? 757 ? ? occ ? ? -4.160340e-01 ? -1.132095e+01 > ? ? ? ?Energy of MO: ? 758 ? ? occ ? ? -4.154119e-01 ? -1.130402e+01 > ? ? ? ?Energy of MO: ? 759 ? ? occ ? ? -4.135841e-01 ? -1.125429e+01 > ? ? ? ?Energy of MO: ? 760 ? ? occ ? ? -4.120201e-01 ? -1.121173e+01 > ? ? ? ?Energy of MO: ? 761 ? ? occ ? ? -4.109953e-01 ? -1.118384e+01 > ? ? ? ?Energy of MO: ? 762 ? ? occ ? ? -4.103243e-01 ? -1.116558e+01 > ? ? ? ?Energy of MO: ? 763 ? ? occ ? ? -4.101727e-01 ? -1.116146e+01 > ? ? ? ?Energy of MO: ? 764 ? ? occ ? ? -4.093909e-01 ? -1.114018e+01 > ? ? ? ?Energy of MO: ? 765 ? ? occ ? ? -4.074073e-01 ? -1.108621e+01 > ? ? ? ?Energy of MO: ? 766 ? ? occ ? ? -4.051187e-01 ? -1.102393e+01 > ? ? ? ?Energy of MO: ? 767 ? ? occ ? ? -4.046368e-01 ? -1.101082e+01 > ? ? ? ?Energy of MO: ? 768 ? ? occ ? ? -4.026000e-01 ? -1.095539e+01 > ? ? ? ?Energy of MO: ? 769 ? ? occ ? ? -4.006156e-01 ? -1.090139e+01 > ? ? ? ?Energy of MO: ? 770 ? ? occ ? ? -4.002547e-01 ? -1.089157e+01 > ? ? ? ?Energy of MO: ? 771 ? ? occ ? ? -3.980860e-01 ? -1.083256e+01 > ? ? ? ?Energy of MO: ? 772 ? ? occ ? ? -3.976565e-01 ? -1.082087e+01 > ? ? ? ?Energy of MO: ? 773 ? ? occ ? ? -3.962916e-01 ? -1.078373e+01 > ? ? ? ?Energy of MO: ? 774 ? ? occ ? ? -3.961889e-01 ? -1.078094e+01 > ? ? ? ?Energy of MO: ? 775 ? ? occ ? ? -3.957448e-01 ? -1.076885e+01 > ? ? ? ?Energy of MO: ? 776 ? ? occ ? ? -3.944205e-01 ? -1.073281e+01 > ? ? ? ?Energy of MO: ? 777 ? ? occ ? ? -3.935139e-01 ? -1.070814e+01 > ? ? ? ?Energy of MO: ? 778 ? ? occ ? ? -3.901726e-01 ? -1.061722e+01 > ? ? ? ?Energy of MO: ? 779 ? ? occ ? ? -3.889275e-01 ? -1.058334e+01 > ? ? ? ?Energy of MO: ? 780 ? ? occ ? ? -3.879835e-01 ? -1.055765e+01 > ? ? ? ?Energy of MO: ? 781 ? ? occ ? ? -3.874251e-01 ? -1.054246e+01 > ? ? ? ?Energy of MO: ? 782 ? ? occ ? ? -3.852349e-01 ? -1.048286e+01 > ? ? ? ?Energy of MO: ? 783 ? ? occ ? ? -3.849004e-01 ? -1.047376e+01 > ? ? ? ?Energy of MO: ? 784 ? ? occ ? ? -3.844573e-01 ? -1.046170e+01 > ? ? ? ?Energy of MO: ? 785 ? ? occ ? ? -3.820562e-01 ? -1.039636e+01 > ? ? ? ?Energy of MO: ? 786 ? ? occ ? ? -3.819029e-01 ? -1.039219e+01 > ? ? ? ?Energy of MO: ? 787 ? ? occ ? ? -3.807607e-01 ? -1.036111e+01 > ? ? ? ?Energy of MO: ? 788 ? ? occ ? ? -3.782917e-01 ? -1.029392e+01 > ? ? ? ?Energy of MO: ? 789 ? ? occ ? ? -3.778216e-01 ? -1.028113e+01 > ? ? ? ?Energy of MO: ? 790 ? ? occ ? ? -3.770246e-01 ? -1.025944e+01 > ? ? ? ?Energy of MO: ? 791 ? ? occ ? ? -3.757116e-01 ? -1.022371e+01 > ? ? ? ?Energy of MO: ? 792 ? ? occ ? ? -3.751783e-01 ? -1.020920e+01 > ? ? ? ?Energy of MO: ? 793 ? ? occ ? ? -3.751150e-01 ? -1.020748e+01 > ? ? ? ?Energy of MO: ? 794 ? ? occ ? ? -3.747127e-01 ? -1.019653e+01 > ? ? ? ?Energy of MO: ? 795 ? ? occ ? ? -3.738752e-01 ? -1.017374e+01 > ? ? ? ?Energy of MO: ? 796 ? ? occ ? ? -3.722981e-01 ? -1.013083e+01 > ? ? ? ?Energy of MO: ? 797 ? ? occ ? ? -3.716757e-01 ? -1.011389e+01 > ? ? ? ?Energy of MO: ? 798 ? ? occ ? ? -3.715441e-01 ? -1.011031e+01 > ? ? ? ?Energy of MO: ? 799 ? ? occ ? ? -3.682533e-01 ? -1.002076e+01 > ? ? ? ?Energy of MO: ? 800 ? ? occ ? ? -3.680685e-01 ? -1.001573e+01 > ? ? ? ?Energy of MO: ? 801 ? ? occ ? ? -3.678246e-01 ? -1.000910e+01 > ? ? ? ?Energy of MO: ? 802 ? ? occ ? ? -3.676556e-01 ? -1.000450e+01 > ? ? ? ?Energy of MO: ? 803 ? ? occ ? ? -3.674827e-01 ? -9.999794e+00 > ? ? ? ?Energy of MO: ? 804 ? ? occ ? ? -3.647734e-01 ? -9.926070e+00 > ? ? ? ?Energy of MO: ? 805 ? ? occ ? ? -3.638494e-01 ? -9.900926e+00 > ? ? ? ?Energy of MO: ? 806 ? ? occ ? ? -3.637356e-01 ? -9.897830e+00 > ? ? ? ?Energy of MO: ? 807 ? ? occ ? ? -3.614211e-01 ? -9.834847e+00 > ? ? ? ?Energy of MO: ? 808 ? ? occ ? ? -3.610137e-01 ? -9.823761e+00 > ? ? ? ?Energy of MO: ? 809 ? ? occ ? ? -3.594436e-01 ? -9.781036e+00 > ? ? ? ?Energy of MO: ? 810 ? ? occ ? ? -3.591980e-01 ? -9.774354e+00 > ? ? ? ?Energy of MO: ? 811 ? ? occ ? ? -3.586608e-01 ? -9.759736e+00 > ? ? ? ?Energy of MO: ? 812 ? ? occ ? ? -3.583907e-01 ? -9.752385e+00 > ? ? ? ?Energy of MO: ? 813 ? ? occ ? ? -3.549945e-01 ? -9.659970e+00 > ? ? ? ?Energy of MO: ? 814 ? ? occ ? ? -3.538498e-01 ? -9.628821e+00 > ? ? ? ?Energy of MO: ? 815 ? ? occ ? ? -3.523757e-01 ? -9.588708e+00 > ? ? ? ?Energy of MO: ? 816 ? ? occ ? ? -3.519542e-01 ? -9.577237e+00 > ? ? ? ?Energy of MO: ? 817 ? ? occ ? ? -3.517923e-01 ? -9.572833e+00 > ? ? ? ?Energy of MO: ? 818 ? ? occ ? ? -3.515412e-01 ? -9.566001e+00 > ? ? ? ?Energy of MO: ? 819 ? ? occ ? ? -3.508435e-01 ? -9.547014e+00 > ? ? ? ?Energy of MO: ? 820 ? ? occ ? ? -3.506296e-01 ? -9.541193e+00 > ? ? ? ?Energy of MO: ? 821 ? ? occ ? ? -3.496352e-01 ? -9.514133e+00 > ? ? ? ?Energy of MO: ? 822 ? ? occ ? ? -3.491084e-01 ? -9.499800e+00 > ? ? ? ?Energy of MO: ? 823 ? ? occ ? ? -3.488247e-01 ? -9.492080e+00 > ? ? ? ?Energy of MO: ? 824 ? ? occ ? ? -3.479698e-01 ? -9.468816e+00 > ? ? ? ?Energy of MO: ? 825 ? ? occ ? ? -3.474812e-01 ? -9.455519e+00 > ? ? ? ?Energy of MO: ? 826 ? ? occ ? ? -3.470975e-01 ? -9.445080e+00 > ? ? ? ?Energy of MO: ? 827 ? ? occ ? ? -3.466030e-01 ? -9.431624e+00 > ? ? ? ?Energy of MO: ? 828 ? ? occ ? ? -3.457255e-01 ? -9.407746e+00 > ? ? ? ?Energy of MO: ? 829 ? ? occ ? ? -3.456162e-01 ? -9.404770e+00 > ? ? ? ?Energy of MO: ? 830 ? ? occ ? ? -3.451838e-01 ? -9.393005e+00 > ? ? ? ?Energy of MO: ? 831 ? ? occ ? ? -3.432399e-01 ? -9.340108e+00 > ? ? ? ?Energy of MO: ? 832 ? ? occ ? ? -3.429560e-01 ? -9.332383e+00 > ? ? ? ?Energy of MO: ? 833 ? ? occ ? ? -3.424523e-01 ? -9.318675e+00 > ? ? ? ?Energy of MO: ? 834 ? ? occ ? ? -3.420096e-01 ? -9.306628e+00 > ? ? ? ?Energy of MO: ? 835 ? ? occ ? ? -3.412597e-01 ? -9.286224e+00 > ? ? ? ?Energy of MO: ? 836 ? ? occ ? ? -3.389381e-01 ? -9.223048e+00 > ? ? ? ?Energy of MO: ? 837 ? ? occ ? ? -3.385798e-01 ? -9.213298e+00 > ? ? ? ?Energy of MO: ? 838 ? ? occ ? ? -3.345333e-01 ? -9.103187e+00 > ? ? ? ?Energy of MO: ? 839 ? ? occ ? ? -3.343179e-01 ? -9.097325e+00 > ? ? ? ?Energy of MO: ? 840 ? ? occ ? ? -3.336456e-01 ? -9.079031e+00 > ? ? ? ?Energy of MO: ? 841 ? ? occ ? ? -3.323367e-01 ? -9.043414e+00 > ? ? ? ?Energy of MO: ? 842 ? ? occ ? ? -3.311673e-01 ? -9.011593e+00 > ? ? ? ?Energy of MO: ? 843 ? ? occ ? ? -3.299221e-01 ? -8.977709e+00 > ? ? ? ?Energy of MO: ? 844 ? ? occ ? ? -3.288012e-01 ? -8.947208e+00 > ? ? ? ?Energy of MO: ? 845 ? ? occ ? ? -3.202778e-01 ? -8.715272e+00 > ? ? ? ?Energy of MO: ? 846 ? ? occ ? ? -3.198978e-01 ? -8.704932e+00 > ? ? ? ?Energy of MO: ? 847 ? ? occ ? ? -3.160375e-01 ? -8.599886e+00 > ? ? ? ?Energy of MO: ? 848 ? ? occ ? ? -3.128044e-01 ? -8.511909e+00 > ? ? ? ?Energy of MO: ? 849 ? ? occ ? ? -3.108159e-01 ? -8.457798e+00 > ? ? ? ?Energy of MO: ? 850 ? ? occ ? ? -3.072380e-01 ? -8.360439e+00 > ? ? ? ?Energy of MO: ? 851 ? ? occ ? ? -3.062688e-01 ? -8.334066e+00 > ? ? ? ?Energy of MO: ? 852 ? ? occ ? ? -3.043936e-01 ? -8.283038e+00 > ? ? ? ?Energy of MO: ? 853 ? ? occ ? ? -2.972070e-01 ? -8.087478e+00 > ? ? ? ?Energy of MO: ? 854 ? ? occ ? ? -2.957443e-01 ? -8.047677e+00 > ? ? ? ?Energy of MO: ? 855 ? ? occ ? ? -2.951196e-01 ? -8.030678e+00 > ? ? ? ?Energy of MO: ? 856 ? ? occ ? ? -2.926839e-01 ? -7.964399e+00 > ? ? ? ?Energy of MO: ? 857 ? ? occ ? ? -2.906427e-01 ? -7.908853e+00 > ? ? ? ?Energy of MO: ? 858 ? ? occ ? ? -2.847644e-01 ? -7.748896e+00 > ? ? ? ?Energy of MO: ? 859 ? ? occ ? ? -2.841846e-01 ? -7.733118e+00 > ? ? ? ?Energy of MO: ? 860 ? ? occ ? ? -2.755089e-01 ? -7.497038e+00 > ? ? ? ?Energy of MO: ? 861 ? ? occ ? ? -2.742426e-01 ? -7.462580e+00 > ? ? ? ?Energy of MO: ? 862 ? ? occ ? ? -2.618499e-01 ? -7.125356e+00 > ? ? ? ?Energy of MO: ? 863 ? ? occ ? ? -2.616217e-01 ? -7.119145e+00 > ? ? ? ?Energy of MO: ? 864 ? ? unocc ? -1.269448e-01 ? -3.454372e+00 > ? ? ? ?Energy of MO: ? 865 ? ? unocc ? -1.269168e-01 ? -3.453609e+00 > ? ? ? ?Energy of MO: ? 866 ? ? unocc ? -1.120229e-01 ? -3.048322e+00 > ? ? ? ?Energy of MO: ? 867 ? ? unocc ? -1.115496e-01 ? -3.035442e+00 > ? ? ? ?Energy of MO: ? 868 ? ? unocc ? -1.060647e-01 ? -2.886189e+00 > ? ? ? ?Energy of MO: ? 869 ? ? unocc ? -1.059169e-01 ? -2.882168e+00 > ? ? ? ?Energy of MO: ? 870 ? ? unocc ? -9.642653e-02 ? -2.623920e+00 > ? ? ? ?Energy of MO: ? 871 ? ? unocc ? -9.514530e-02 ? -2.589056e+00 > ? ? ? ?Energy of MO: ? 872 ? ? unocc ? -9.351581e-02 ? -2.544715e+00 > ? ? ? ?Energy of MO: ? 873 ? ? unocc ? -9.344051e-02 ? -2.542666e+00 > ? ? ? ?Energy of MO: ? 874 ? ? unocc ? -8.067044e-02 ? -2.195172e+00 > ? ? ? ?Energy of MO: ? 875 ? ? unocc ? -8.000763e-02 ? -2.177136e+00 > ? ? ? ?Energy of MO: ? 876 ? ? unocc ? -7.966965e-02 ? -2.167939e+00 > ? ? ? ?Energy of MO: ? 877 ? ? unocc ? -7.809143e-02 ? -2.124993e+00 > ? ? ? ?Energy of MO: ? 878 ? ? unocc ? -6.755357e-02 ? -1.838241e+00 > ? ? ? ?Energy of MO: ? 879 ? ? unocc ? -6.728637e-02 ? -1.830970e+00 > ? ? ? ?Energy of MO: ? 880 ? ? unocc ? -6.416469e-02 ? -1.746024e+00 > ? ? ? ?Energy of MO: ? 881 ? ? unocc ? -6.395863e-02 ? -1.740417e+00 > ? ? ? ?Energy of MO: ? 882 ? ? unocc ? -6.369629e-02 ? -1.733278e+00 > ? ? ? ?Energy of MO: ? 883 ? ? unocc ? -6.123315e-02 ? -1.666252e+00 > ? ? ? ?Energy of MO: ? 884 ? ? unocc ? -6.097032e-02 ? -1.659100e+00 > ? ? ? ?Energy of MO: ? 885 ? ? unocc ? -5.742114e-02 ? -1.562521e+00 > ? ? ? ?Energy of MO: ? 886 ? ? unocc ? -5.730431e-02 ? -1.559342e+00 > ? ? ? ?Energy of MO: ? 887 ? ? unocc ? -5.612686e-02 ? -1.527302e+00 > ? ? ? ?Energy of MO: ? 888 ? ? unocc ? -5.594549e-02 ? -1.522367e+00 > ? ? ? ?Energy of MO: ? 889 ? ? unocc ? -5.411533e-02 ? -1.472565e+00 > ? ? ? ?Energy of MO: ? 890 ? ? unocc ? -5.063388e-02 ? -1.377829e+00 > ? ? ? ?Energy of MO: ? 891 ? ? unocc ? -5.038716e-02 ? -1.371115e+00 > ? ? ? ?Energy of MO: ? 892 ? ? unocc ? -4.915012e-02 ? -1.337454e+00 > ? ? ? ?Energy of MO: ? 893 ? ? unocc ? -4.905503e-02 ? -1.334866e+00 > ? ? ? ?Energy of MO: ? 894 ? ? unocc ? -4.816215e-02 ? -1.310569e+00 > ? ? ? ?Energy of MO: ? 895 ? ? unocc ? -4.683881e-02 ? -1.274559e+00 > ? ? ? ?Energy of MO: ? 896 ? ? unocc ? -4.625394e-02 ? -1.258644e+00 > ? ? ? ?Energy of MO: ? 897 ? ? unocc ? -4.576887e-02 ? -1.245444e+00 > ? ? ? ?Energy of MO: ? 898 ? ? unocc ? -4.549878e-02 ? -1.238095e+00 > ? ? ? ?Energy of MO: ? 899 ? ? unocc ? -4.444945e-02 ? -1.209541e+00 > ? ? ? ?Energy of MO: ? 900 ? ? unocc ? -4.364321e-02 ? -1.187602e+00 > ? ? ? ?Energy of MO: ? 901 ? ? unocc ? -3.947409e-02 ? -1.074153e+00 > ? ? ? ?Energy of MO: ? 902 ? ? unocc ? -3.936734e-02 ? -1.071248e+00 > ? ? ? ?Energy of MO: ? 903 ? ? unocc ? -3.905339e-02 ? -1.062705e+00 > ? ? ? ?Energy of MO: ? 904 ? ? unocc ? -3.895305e-02 ? -1.059975e+00 > ? ? ? ?Energy of MO: ? 905 ? ? unocc ? -3.877001e-02 ? -1.054994e+00 > ? ? ? ?Energy of MO: ? 906 ? ? unocc ? -3.871339e-02 ? -1.053453e+00 > ? ? ? ?Energy of MO: ? 907 ? ? unocc ? -3.858784e-02 ? -1.050037e+00 > ? ? ? ?Energy of MO: ? 908 ? ? unocc ? -3.850664e-02 ? -1.047827e+00 > ? ? ? ?Energy of MO: ? 909 ? ? unocc ? -3.456402e-02 ? -9.405425e-01 > ? ? ? ?Energy of MO: ? 910 ? ? unocc ? -3.399658e-02 ? -9.251014e-01 > ? ? ? ?Energy of MO: ? 911 ? ? unocc ? -3.365784e-02 ? -9.158839e-01 > ? ? ? ?Energy of MO: ? 912 ? ? unocc ? -3.332991e-02 ? -9.069603e-01 > ? ? ? ?Energy of MO: ? 913 ? ? unocc ? -3.327589e-02 ? -9.054902e-01 > ? ? ? ?Energy of MO: ? 914 ? ? unocc ? -3.314546e-02 ? -9.019412e-01 > ? ? ? ?Energy of MO: ? 915 ? ? unocc ? -3.279415e-02 ? -8.923813e-01 > ? ? ? ?Energy of MO: ? 916 ? ? unocc ? -3.082651e-02 ? -8.388388e-01 > ? ? ? ?Energy of MO: ? 917 ? ? unocc ? -3.047470e-02 ? -8.292654e-01 > ? ? ? ?Energy of MO: ? 918 ? ? unocc ? -3.020653e-02 ? -8.219680e-01 > ? ? ? ?Energy of MO: ? 919 ? ? unocc ? -2.927399e-02 ? -7.965922e-01 > ? ? ? ?Energy of MO: ? 920 ? ? unocc ? -2.915788e-02 ? -7.934327e-01 > ? ? ? ?Energy of MO: ? 921 ? ? unocc ? -2.879472e-02 ? -7.835505e-01 > ? ? ? ?Energy of MO: ? 922 ? ? unocc ? -2.824952e-02 ? -7.687148e-01 > ? ? ? ?Energy of MO: ? 923 ? ? unocc ? -2.774043e-02 ? -7.548616e-01 > ? ? ? ?Energy of MO: ? 924 ? ? unocc ? -2.749402e-02 ? -7.481564e-01 > ? ? ? ?Energy of MO: ? 925 ? ? unocc ? -2.729708e-02 ? -7.427972e-01 > ? ? ? ?Energy of MO: ? 926 ? ? unocc ? -2.690409e-02 ? -7.321033e-01 > ? ? ? ?Energy of MO: ? 927 ? ? unocc ? -2.644181e-02 ? -7.195241e-01 > ? ? ? ?Energy of MO: ? 928 ? ? unocc ? -2.451639e-02 ? -6.671304e-01 > ? ? ? ?Energy of MO: ? 929 ? ? unocc ? -2.349981e-02 ? -6.394676e-01 > ? ? ? ?Energy of MO: ? 930 ? ? unocc ? -2.237635e-02 ? -6.088963e-01 > ? ? ? ?Energy of MO: ? 931 ? ? unocc ? -2.215372e-02 ? -6.028384e-01 > ? ? ? ?Energy of MO: ? 932 ? ? unocc ? -1.978099e-02 ? -5.382726e-01 > ? ? ? ?Energy of MO: ? 933 ? ? unocc ? -1.965625e-02 ? -5.348781e-01 > ? ? ? ?Energy of MO: ? 934 ? ? unocc ? -1.892931e-02 ? -5.150970e-01 > ? ? ? ?Energy of MO: ? 935 ? ? unocc ? -1.852831e-02 ? -5.041851e-01 > ? ? ? ?Energy of MO: ? 936 ? ? unocc ? -1.689083e-02 ? -4.596265e-01 > ? ? ? ?Energy of MO: ? 937 ? ? unocc ? -1.556268e-02 ? -4.234853e-01 > ? ? ? ?Energy of MO: ? 938 ? ? unocc ? -1.549995e-02 ? -4.217785e-01 > ? ? ? ?Energy of MO: ? 939 ? ? unocc ? -1.373301e-02 ? -3.736972e-01 > ? ? ? ?Energy of MO: ? 940 ? ? unocc ? -1.350938e-02 ? -3.676119e-01 > ? ? ? ?Energy of MO: ? 941 ? ? unocc ? -1.283645e-02 ? -3.493004e-01 > ? ? ? ?Energy of MO: ? 942 ? ? unocc ? -1.261087e-02 ? -3.431620e-01 > ? ? ? ?Energy of MO: ? 943 ? ? unocc ? -1.189091e-02 ? -3.235707e-01 > ? ? ? ?Energy of MO: ? 944 ? ? unocc ? -1.080609e-02 ? -2.940509e-01 > ? ? ? ?Energy of MO: ? 945 ? ? unocc ? -1.034537e-02 ? -2.815141e-01 > ? ? ? ?Energy of MO: ? 946 ? ? unocc ? -1.017407e-02 ? -2.768528e-01 > ? ? ? ?Energy of MO: ? 947 ? ? unocc ? -8.477293e-03 ? -2.306807e-01 > ? ? ? ?Energy of MO: ? 948 ? ? unocc ? -7.511258e-03 ? -2.043934e-01 > ? ? ? ?Energy of MO: ? 949 ? ? unocc ? -7.358709e-03 ? -2.002423e-01 > ? ? ? ?Energy of MO: ? 950 ? ? unocc ? -5.538187e-03 ? -1.507029e-01 > ? ? ? ?Energy of MO: ? 951 ? ? unocc ? -5.520564e-03 ? -1.502234e-01 > ? ? ? ?Energy of MO: ? 952 ? ? unocc ? -5.202981e-03 ? -1.415815e-01 > ? ? ? ?Energy of MO: ? 953 ? ? unocc ? -3.019018e-03 ? -8.215231e-02 > ? ? ? ?Energy of MO: ? 954 ? ? unocc ? -2.238450e-03 ? -6.091181e-02 > ? ? ? ?Energy of MO: ? 955 ? ? unocc ? -1.293584e-03 ? -3.520050e-02 > ? ? ? ?Energy of MO: ? 956 ? ? unocc ? -3.521948e-04 ? -9.583785e-03 > ? ? ? ?Energy of MO: ? 957 ? ? unocc ? 1.829831e-04 ? ?4.979264e-03 > ? ? ? ?Energy of MO: ? 958 ? ? unocc ? 4.995800e-04 ? ?1.359437e-02 > ? ? ? ?Energy of MO: ? 959 ? ? unocc ? 1.135017e-03 ? ?3.088563e-02 > ? ? ? ?Energy of MO: ? 960 ? ? unocc ? 1.275928e-03 ? ?3.472004e-02 > ? ? ? ?Energy of MO: ? 961 ? ? unocc ? 1.786946e-03 ? ?4.862566e-02 > ? ? ? ?Energy of MO: ? 962 ? ? unocc ? 2.688406e-03 ? ?7.315584e-02 > ? ? ? ?Energy of MO: ? 963 ? ? unocc ? 2.867836e-03 ? ?7.803842e-02 > ? ? ? ?Energy of MO: ? 964 ? ? unocc ? 5.857939e-03 ? ?1.594039e-01 > ? ? ? ?Energy of MO: ? 965 ? ? unocc ? 6.112705e-03 ? ?1.663365e-01 > ? ? ? ?Energy of MO: ? 966 ? ? unocc ? 6.739212e-03 ? ?1.833848e-01 > ? ? ? ?Energy of MO: ? 967 ? ? unocc ? 7.169414e-03 ? ?1.950912e-01 > ? ? ? ?Energy of MO: ? 968 ? ? unocc ? 7.211396e-03 ? ?1.962336e-01 > ? ? ? ?Energy of MO: ? 969 ? ? unocc ? 8.041916e-03 ? ?2.188334e-01 > ? ? ? ?Energy of MO: ? 970 ? ? unocc ? 8.269084e-03 ? ?2.250150e-01 > ? ? ? ?Energy of MO: ? 971 ? ? unocc ? 8.457647e-03 ? ?2.301461e-01 > ? ? ? ?Energy of MO: ? 972 ? ? unocc ? 8.884052e-03 ? ?2.417493e-01 > ? ? ? ?Energy of MO: ? 973 ? ? unocc ? 9.613738e-03 ? ?2.616052e-01 > ? ? ? ?Energy of MO: ? 974 ? ? unocc ? 9.869866e-03 ? ?2.685749e-01 > ? ? ? ?Energy of MO: ? 975 ? ? unocc ? 1.104651e-02 ? ?3.005932e-01 > ? ? ? ?Energy of MO: ? 976 ? ? unocc ? 1.221721e-02 ? ?3.324498e-01 > ? ? ? ?Energy of MO: ? 977 ? ? unocc ? 1.254858e-02 ? ?3.414669e-01 > ? ? ? ?Energy of MO: ? 978 ? ? unocc ? 1.269876e-02 ? ?3.455536e-01 > ? ? ? ?Energy of MO: ? 979 ? ? unocc ? 1.312213e-02 ? ?3.570741e-01 > ? ? ? ?Energy of MO: ? 980 ? ? unocc ? 1.329013e-02 ? ?3.616458e-01 > ? ? ? ?Energy of MO: ? 981 ? ? unocc ? 1.409245e-02 ? ?3.834782e-01 > ? ? ? ?Energy of MO: ? 982 ? ? unocc ? 1.564382e-02 ? ?4.256935e-01 > ? ? ? ?Energy of MO: ? 983 ? ? unocc ? 1.587465e-02 ? ?4.319747e-01 > ? ? ? ?Energy of MO: ? 984 ? ? unocc ? 1.612207e-02 ? ?4.387074e-01 > ? ? ? ?Energy of MO: ? 985 ? ? unocc ? 1.738162e-02 ? ?4.729818e-01 > ? ? ? ?Energy of MO: ? 986 ? ? unocc ? 1.834372e-02 ? ?4.991620e-01 > ? ? ? ?Energy of MO: ? 987 ? ? unocc ? 1.895212e-02 ? ?5.157175e-01 > ? ? ? ?Energy of MO: ? 988 ? ? unocc ? 2.133783e-02 ? ?5.806366e-01 > ? ? ? ?Energy of MO: ? 989 ? ? unocc ? 2.148144e-02 ? ?5.845445e-01 > ? ? ? ?Energy of MO: ? 990 ? ? unocc ? 2.217740e-02 ? ?6.034826e-01 > ? ? ? ?Energy of MO: ? 991 ? ? unocc ? 2.245042e-02 ? ?6.109118e-01 > ? ? ? ?Energy of MO: ? 992 ? ? unocc ? 2.343110e-02 ? ?6.375978e-01 > ? ? ? ?Energy of MO: ? 993 ? ? unocc ? 2.360669e-02 ? ?6.423758e-01 > ? ? ? ?Energy of MO: ? 994 ? ? unocc ? 2.374555e-02 ? ?6.461544e-01 > ? ? ? ?Energy of MO: ? 995 ? ? unocc ? 2.380429e-02 ? ?6.477528e-01 > ? ? ? ?Energy of MO: ? 996 ? ? unocc ? 2.444495e-02 ? ?6.651862e-01 > ? ? ? ?Energy of MO: ? 997 ? ? unocc ? 2.463599e-02 ? ?6.703847e-01 > ? ? ? ?Energy of MO: ? 998 ? ? unocc ? 2.494184e-02 ? ?6.787073e-01 > ? ? ? ?Energy of MO: ? 999 ? ? unocc ? 2.509930e-02 ? ?6.829923e-01 > ? ? ? ?Energy of MO: ? 1000 ? ?unocc ? 2.562871e-02 ? ?6.973983e-01 > ? ? ? ?Energy of MO: ? 1001 ? ?unocc ? 2.569589e-02 ? ?6.992263e-01 > ? ? ? ?Energy of MO: ? 1002 ? ?unocc ? 2.597621e-02 ? ?7.068542e-01 > ? ? ? ?Energy of MO: ? 1003 ? ?unocc ? 2.720864e-02 ? ?7.403907e-01 > ? ? ? ?Energy of MO: ? 1004 ? ?unocc ? 2.761258e-02 ? ?7.513827e-01 > ? ? ? ?Energy of MO: ? 1005 ? ?unocc ? 2.770420e-02 ? ?7.538757e-01 > ? ? ? ?Energy of MO: ? 1006 ? ?unocc ? 3.017540e-02 ? ?8.211209e-01 > ? ? ? ?Energy of MO: ? 1007 ? ?unocc ? 3.048921e-02 ? ?8.296604e-01 > ? ? ? ?Energy of MO: ? 1008 ? ?unocc ? 3.058882e-02 ? ?8.323709e-01 > ? ? ? ?Energy of MO: ? 1009 ? ?unocc ? 3.089408e-02 ? ?8.406775e-01 > ? ? ? ?Energy of MO: ? 1010 ? ?unocc ? 3.102200e-02 ? ?8.441585e-01 > ? ? ? ?Energy of MO: ? 1011 ? ?unocc ? 3.308006e-02 ? ?9.001615e-01 > ? ? ? ?Energy of MO: ? 1012 ? ?unocc ? 3.356665e-02 ? ?9.134023e-01 > ? ? ? ?Energy of MO: ? 1013 ? ?unocc ? 3.535271e-02 ? ?9.620040e-01 > ? ? ? ?Energy of MO: ? 1014 ? ?unocc ? 3.692846e-02 ? ?1.004883e+00 > ? ? ? ?Energy of MO: ? 1015 ? ?unocc ? 3.729240e-02 ? ?1.014786e+00 > ? ? ? ?Energy of MO: ? 1016 ? ?unocc ? 3.780068e-02 ? ?1.028617e+00 > ? ? ? ?Energy of MO: ? 1017 ? ?unocc ? 3.818868e-02 ? ?1.039175e+00 > ? ? ? ?Energy of MO: ? 1018 ? ?unocc ? 3.884870e-02 ? ?1.057135e+00 > ? ? ? ?Energy of MO: ? 1019 ? ?unocc ? 4.060398e-02 ? ?1.104899e+00 > ? ? ? ?Energy of MO: ? 1020 ? ?unocc ? 4.107274e-02 ? ?1.117655e+00 > ? ? ? ?Energy of MO: ? 1021 ? ?unocc ? 4.260344e-02 ? ?1.159308e+00 > ? ? ? ?Energy of MO: ? 1022 ? ?unocc ? 4.344203e-02 ? ?1.182127e+00 > ? ? ? ?Energy of MO: ? 1023 ? ?unocc ? 4.368930e-02 ? ?1.188856e+00 > ? ? ? ?Energy of MO: ? 1024 ? ?unocc ? 4.380156e-02 ? ?1.191911e+00 > ? ? ? ?Energy of MO: ? 1025 ? ?unocc ? 4.437179e-02 ? ?1.207427e+00 > ? ? ? ?Energy of MO: ? 1026 ? ?unocc ? 4.504990e-02 ? ?1.225880e+00 > ? ? ? ?Energy of MO: ? 1027 ? ?unocc ? 4.667640e-02 ? ?1.270140e+00 > ? ? ? ?Energy of MO: ? 1028 ? ?unocc ? 4.684581e-02 ? ?1.274749e+00 > ? ? ? ?Energy of MO: ? 1029 ? ?unocc ? 4.768958e-02 ? ?1.297710e+00 > ? ? ? ?Energy of MO: ? 1030 ? ?unocc ? 4.823528e-02 ? ?1.312559e+00 > ? ? ? ?Energy of MO: ? 1031 ? ?unocc ? 4.875161e-02 ? ?1.326609e+00 > ? ? ? ?Energy of MO: ? 1032 ? ?unocc ? 4.886550e-02 ? ?1.329709e+00 > ? ? ? ?Energy of MO: ? 1033 ? ?unocc ? 4.938727e-02 ? ?1.343907e+00 > ? ? ? ?Energy of MO: ? 1034 ? ?unocc ? 4.983566e-02 ? ?1.356108e+00 > ? ? ? ?Energy of MO: ? 1035 ? ?unocc ? 5.083505e-02 ? ?1.383303e+00 > ? ? ? ?Energy of MO: ? 1036 ? ?unocc ? 5.159791e-02 ? ?1.404062e+00 > ? ? ? ?Energy of MO: ? 1037 ? ?unocc ? 5.170728e-02 ? ?1.407038e+00 > ? ? ? ?Energy of MO: ? 1038 ? ?unocc ? 5.210445e-02 ? ?1.417846e+00 > ? ? ? ?Energy of MO: ? 1039 ? ?unocc ? 5.234355e-02 ? ?1.424352e+00 > ? ? ? ?Energy of MO: ? 1040 ? ?unocc ? 5.258887e-02 ? ?1.431028e+00 > ? ? ? ?Energy of MO: ? 1041 ? ?unocc ? 5.288694e-02 ? ?1.439138e+00 > ? ? ? ?Energy of MO: ? 1042 ? ?unocc ? 5.313540e-02 ? ?1.445899e+00 > ? ? ? ?Energy of MO: ? 1043 ? ?unocc ? 5.319146e-02 ? ?1.447425e+00 > ? ? ? ?Energy of MO: ? 1044 ? ?unocc ? 5.335020e-02 ? ?1.451744e+00 > ? ? ? ?Energy of MO: ? 1045 ? ?unocc ? 5.343786e-02 ? ?1.454130e+00 > ? ? ? ?Energy of MO: ? 1046 ? ?unocc ? 5.368509e-02 ? ?1.460857e+00 > ? ? ? ?Energy of MO: ? 1047 ? ?unocc ? 5.383841e-02 ? ?1.465029e+00 > ? ? ? ?Energy of MO: ? 1048 ? ?unocc ? 5.431450e-02 ? ?1.477985e+00 > ? ? ? ?Energy of MO: ? 1049 ? ?unocc ? 5.470601e-02 ? ?1.488638e+00 > ? ? ? ?Energy of MO: ? 1050 ? ?unocc ? 5.476331e-02 ? ?1.490198e+00 > ? ? ? ?Energy of MO: ? 1051 ? ?unocc ? 5.577663e-02 ? ?1.517771e+00 > ? ? ? ?Energy of MO: ? 1052 ? ?unocc ? 5.588609e-02 ? ?1.520750e+00 > ? ? ? ?Energy of MO: ? 1053 ? ?unocc ? 5.597573e-02 ? ?1.523189e+00 > ? ? ? ?Energy of MO: ? 1054 ? ?unocc ? 5.606252e-02 ? ?1.525551e+00 > ? ? ? ?Energy of MO: ? 1055 ? ?unocc ? 5.651175e-02 ? ?1.537775e+00 > ? ? ? ?Energy of MO: ? 1056 ? ?unocc ? 5.663412e-02 ? ?1.541105e+00 > ? ? ? ?Energy of MO: ? 1057 ? ?unocc ? 5.717156e-02 ? ?1.555730e+00 > ? ? ? ?Energy of MO: ? 1058 ? ?unocc ? 5.740090e-02 ? ?1.561970e+00 > ? ? ? ?Energy of MO: ? 1059 ? ?unocc ? 5.760197e-02 ? ?1.567442e+00 > ? ? ? ?Energy of MO: ? 1060 ? ?unocc ? 5.768654e-02 ? ?1.569743e+00 > ? ? ? ?Energy of MO: ? 1061 ? ?unocc ? 5.798728e-02 ? ?1.577927e+00 > ? ? ? ?Energy of MO: ? 1062 ? ?unocc ? 5.841544e-02 ? ?1.589578e+00 > ? ? ? ?Energy of MO: ? 1063 ? ?unocc ? 5.867343e-02 ? ?1.596598e+00 > ? ? ? ?Energy of MO: ? 1064 ? ?unocc ? 5.890557e-02 ? ?1.602915e+00 > ? ? ? ?Energy of MO: ? 1065 ? ?unocc ? 5.920594e-02 ? ?1.611089e+00 > ? ? ? ?Energy of MO: ? 1066 ? ?unocc ? 5.928700e-02 ? ?1.613294e+00 > ? ? ? ?Energy of MO: ? 1067 ? ?unocc ? 5.980567e-02 ? ?1.627408e+00 > ? ? ? ?Energy of MO: ? 1068 ? ?unocc ? 6.015028e-02 ? ?1.636786e+00 > ? ? ? ?Energy of MO: ? 1069 ? ?unocc ? 6.171823e-02 ? ?1.679452e+00 > ? ? ? ?Energy of MO: ? 1070 ? ?unocc ? 6.183071e-02 ? ?1.682513e+00 > ? ? ? ?Energy of MO: ? 1071 ? ?unocc ? 6.212597e-02 ? ?1.690547e+00 > ? ? ? ?Energy of MO: ? 1072 ? ?unocc ? 6.230034e-02 ? ?1.695292e+00 > ? ? ? ?Energy of MO: ? 1073 ? ?unocc ? 6.325983e-02 ? ?1.721401e+00 > ? ? ? ?Energy of MO: ? 1074 ? ?unocc ? 6.328438e-02 ? ?1.722069e+00 > ? ? ? ?Energy of MO: ? 1075 ? ?unocc ? 6.361780e-02 ? ?1.731142e+00 > ? ? ? ?Energy of MO: ? 1076 ? ?unocc ? 6.494105e-02 ? ?1.767150e+00 > ? ? ? ?Energy of MO: ? 1077 ? ?unocc ? 6.545930e-02 ? ?1.781252e+00 > ? ? ? ?Energy of MO: ? 1078 ? ?unocc ? 6.576062e-02 ? ?1.789452e+00 > ? ? ? ?Energy of MO: ? 1079 ? ?unocc ? 6.627224e-02 ? ?1.803374e+00 > ? ? ? ?Energy of MO: ? 1080 ? ?unocc ? 6.642612e-02 ? ?1.807561e+00 > ? ? ? ?Energy of MO: ? 1081 ? ?unocc ? 6.776734e-02 ? ?1.844058e+00 > ? ? ? ?Energy of MO: ? 1082 ? ?unocc ? 6.784519e-02 ? ?1.846176e+00 > ? ? ? ?Energy of MO: ? 1083 ? ?unocc ? 6.981967e-02 ? ?1.899905e+00 > ? ? ? ?Energy of MO: ? 1084 ? ?unocc ? 6.984696e-02 ? ?1.900648e+00 > ? ? ? ?Energy of MO: ? 1085 ? ?unocc ? 7.046484e-02 ? ?1.917461e+00 > ? ? ? ?Energy of MO: ? 1086 ? ?unocc ? 7.048492e-02 ? ?1.918008e+00 > ? ? ? ?Energy of MO: ? 1087 ? ?unocc ? 7.225746e-02 ? ?1.966241e+00 > ? ? ? ?Energy of MO: ? 1088 ? ?unocc ? 7.244968e-02 ? ?1.971472e+00 > ? ? ? ?Energy of MO: ? 1089 ? ?unocc ? 7.307204e-02 ? ?1.988407e+00 > ? ? ? ?Energy of MO: ? 1090 ? ?unocc ? 7.309356e-02 ? ?1.988993e+00 > ? ? ? ?Energy of MO: ? 1091 ? ?unocc ? 7.364353e-02 ? ?2.003958e+00 > ? ? ? ?Energy of MO: ? 1092 ? ?unocc ? 7.364862e-02 ? ?2.004097e+00 > ? ? ? ?Energy of MO: ? 1093 ? ?unocc ? 7.524046e-02 ? ?2.047414e+00 > ? ? ? ?Energy of MO: ? 1094 ? ?unocc ? 7.540516e-02 ? ?2.051895e+00 > ? ? ? ?Energy of MO: ? 1095 ? ?unocc ? 7.583854e-02 ? ?2.063688e+00 > ? ? ? ?Energy of MO: ? 1096 ? ?unocc ? 7.596149e-02 ? ?2.067034e+00 > ? ? ? ?Energy of MO: ? 1097 ? ?unocc ? 7.604309e-02 ? ?2.069254e+00 > ? ? ? ?Energy of MO: ? 1098 ? ?unocc ? 7.623171e-02 ? ?2.074387e+00 > ? ? ? ?Energy of MO: ? 1099 ? ?unocc ? 7.638060e-02 ? ?2.078439e+00 > ? ? ? ?Energy of MO: ? 1100 ? ?unocc ? 7.774134e-02 ? ?2.115466e+00 > ? ? ? ?Energy of MO: ? 1101 ? ?unocc ? 7.882797e-02 ? ?2.145035e+00 > ? ? ? ?Energy of MO: ? 1102 ? ?unocc ? 7.884878e-02 ? ?2.145602e+00 > ? ? ? ?Energy of MO: ? 1103 ? ?unocc ? 7.897231e-02 ? ?2.148963e+00 > ? ? ? ?Energy of MO: ? 1104 ? ?unocc ? 7.904766e-02 ? ?2.151014e+00 > ? ? ? ?Energy of MO: ? 1105 ? ?unocc ? 7.908658e-02 ? ?2.152072e+00 > ? ? ? ?Energy of MO: ? 1106 ? ?unocc ? 7.919069e-02 ? ?2.154906e+00 > ? ? ? ?Energy of MO: ? 1107 ? ?unocc ? 7.934821e-02 ? ?2.159192e+00 > ? ? ? ?Energy of MO: ? 1108 ? ?unocc ? 7.938816e-02 ? ?2.160279e+00 > ? ? ? ?Energy of MO: ? 1109 ? ?unocc ? 7.965457e-02 ? ?2.167529e+00 > ? ? ? ?Energy of MO: ? 1110 ? ?unocc ? 7.979772e-02 ? ?2.171424e+00 > ? ? ? ?Energy of MO: ? 1111 ? ?unocc ? 7.983531e-02 ? ?2.172447e+00 > ? ? ? ?Energy of MO: ? 1112 ? ?unocc ? 8.034885e-02 ? ?2.186421e+00 > ? ? ? ?Energy of MO: ? 1113 ? ?unocc ? 8.052826e-02 ? ?2.191303e+00 > ? ? ? ?Energy of MO: ? 1114 ? ?unocc ? 8.126745e-02 ? ?2.211417e+00 > ? ? ? ?Energy of MO: ? 1115 ? ?unocc ? 8.153550e-02 ? ?2.218712e+00 > ? ? ? ?Energy of MO: ? 1116 ? ?unocc ? 8.155194e-02 ? ?2.219159e+00 > ? ? ? ?Energy of MO: ? 1117 ? ?unocc ? 8.179506e-02 ? ?2.225775e+00 > ? ? ? ?Energy of MO: ? 1118 ? ?unocc ? 8.185426e-02 ? ?2.227386e+00 > ? ? ? ?Energy of MO: ? 1119 ? ?unocc ? 8.211022e-02 ? ?2.234351e+00 > ? ? ? ?Energy of MO: ? 1120 ? ?unocc ? 8.215858e-02 ? ?2.235667e+00 > ? ? ? ?Energy of MO: ? 1121 ? ?unocc ? 8.259239e-02 ? ?2.247471e+00 > ? ? ? ?Energy of MO: ? 1122 ? ?unocc ? 8.275937e-02 ? ?2.252015e+00 > ? ? ? ?Energy of MO: ? 1123 ? ?unocc ? 8.307761e-02 ? ?2.260675e+00 > ? ? ? ?Energy of MO: ? 1124 ? ?unocc ? 8.313262e-02 ? ?2.262172e+00 > ? ? ? ?Energy of MO: ? 1125 ? ?unocc ? 8.328685e-02 ? ?2.266369e+00 > ? ? ? ?Energy of MO: ? 1126 ? ?unocc ? 8.332802e-02 ? ?2.267489e+00 > ? ? ? ?Energy of MO: ? 1127 ? ?unocc ? 8.351658e-02 ? ?2.272620e+00 > ? ? ? ?Energy of MO: ? 1128 ? ?unocc ? 8.360543e-02 ? ?2.275038e+00 > ? ? ? ?Energy of MO: ? 1129 ? ?unocc ? 8.366631e-02 ? ?2.276694e+00 > ? ? ? ?Energy of MO: ? 1130 ? ?unocc ? 8.375091e-02 ? ?2.278997e+00 > ? ? ? ?Energy of MO: ? 1131 ? ?unocc ? 8.378036e-02 ? ?2.279798e+00 > ? ? ? ?Energy of MO: ? 1132 ? ?unocc ? 8.385925e-02 ? ?2.281945e+00 > ? ? ? ?Energy of MO: ? 1133 ? ?unocc ? 8.391220e-02 ? ?2.283385e+00 > ? ? ? ?Energy of MO: ? 1134 ? ?unocc ? 8.515800e-02 ? ?2.317286e+00 > ? ? ? ?Energy of MO: ? 1135 ? ?unocc ? 8.545807e-02 ? ?2.325451e+00 > ? ? ? ?Energy of MO: ? 1136 ? ?unocc ? 8.547590e-02 ? ?2.325936e+00 > ? ? ? ?Energy of MO: ? 1137 ? ?unocc ? 8.566330e-02 ? ?2.331036e+00 > ? ? ? ?Energy of MO: ? 1138 ? ?unocc ? 8.571304e-02 ? ?2.332389e+00 > ? ? ? ?Energy of MO: ? 1139 ? ?unocc ? 8.581268e-02 ? ?2.335100e+00 > ? ? ? ?Energy of MO: ? 1140 ? ?unocc ? 8.593378e-02 ? ?2.338396e+00 > ? ? ? ?Energy of MO: ? 1141 ? ?unocc ? 8.608032e-02 ? ?2.342383e+00 > ? ? ? ?Energy of MO: ? 1142 ? ?unocc ? 8.610614e-02 ? ?2.343086e+00 > ? ? ? ?Energy of MO: ? 1143 ? ?unocc ? 8.686209e-02 ? ?2.363657e+00 > ? ? ? ?Energy of MO: ? 1144 ? ?unocc ? 8.692654e-02 ? ?2.365411e+00 > ? ? ? ?Energy of MO: ? 1145 ? ?unocc ? 8.695927e-02 ? ?2.366301e+00 > ? ? ? ?Energy of MO: ? 1146 ? ?unocc ? 8.749586e-02 ? ?2.380903e+00 > ? ? ? ?Energy of MO: ? 1147 ? ?unocc ? 8.752841e-02 ? ?2.381788e+00 > ? ? ? ?Energy of MO: ? 1148 ? ?unocc ? 8.771237e-02 ? ?2.386794e+00 > ? ? ? ?Energy of MO: ? 1149 ? ?unocc ? 8.773425e-02 ? ?2.387390e+00 > ? ? ? ?Energy of MO: ? 1150 ? ?unocc ? 8.792453e-02 ? ?2.392567e+00 > ? ? ? ?Energy of MO: ? 1151 ? ?unocc ? 8.793967e-02 ? ?2.392979e+00 > ? ? ? ?Energy of MO: ? 1152 ? ?unocc ? 8.803514e-02 ? ?2.395577e+00 > ? ? ? ?Energy of MO: ? 1153 ? ?unocc ? 8.806178e-02 ? ?2.396302e+00 > ? ? ? ?Energy of MO: ? 1154 ? ?unocc ? 8.810945e-02 ? ?2.397599e+00 > ? ? ? ?Energy of MO: ? 1155 ? ?unocc ? 8.813282e-02 ? ?2.398235e+00 > ? ? ? ?Energy of MO: ? 1156 ? ?unocc ? 8.831189e-02 ? ?2.403108e+00 > ? ? ? ?Energy of MO: ? 1157 ? ?unocc ? 8.833503e-02 ? ?2.403738e+00 > ? ? ? ?Energy of MO: ? 1158 ? ?unocc ? 8.846425e-02 ? ?2.407254e+00 > ? ? ? ?Energy of MO: ? 1159 ? ?unocc ? 8.874927e-02 ? ?2.415010e+00 > ? ? ? ?Energy of MO: ? 1160 ? ?unocc ? 8.877245e-02 ? ?2.415641e+00 > ? ? ? ?Energy of MO: ? 1161 ? ?unocc ? 8.882992e-02 ? ?2.417205e+00 > ? ? ? ?Energy of MO: ? 1162 ? ?unocc ? 8.894277e-02 ? ?2.420275e+00 > ? ? ? ?Energy of MO: ? 1163 ? ?unocc ? 8.910347e-02 ? ?2.424648e+00 > ? ? ? ?Energy of MO: ? 1164 ? ?unocc ? 8.928206e-02 ? ?2.429508e+00 > ? ? ? ?Energy of MO: ? 1165 ? ?unocc ? 8.933532e-02 ? ?2.430957e+00 > ? ? ? ?Energy of MO: ? 1166 ? ?unocc ? 8.960467e-02 ? ?2.438287e+00 > ? ? ? ?Energy of MO: ? 1167 ? ?unocc ? 8.962673e-02 ? ?2.438887e+00 > ? ? ? ?Energy of MO: ? 1168 ? ?unocc ? 8.965033e-02 ? ?2.439529e+00 > ? ? ? ?Energy of MO: ? 1169 ? ?unocc ? 8.965958e-02 ? ?2.439781e+00 > ? ? ? ?Energy of MO: ? 1170 ? ?unocc ? 9.009020e-02 ? ?2.451499e+00 > ? ? ? ?Energy of MO: ? 1171 ? ?unocc ? 9.017491e-02 ? ?2.453804e+00 > ? ? ? ?Energy of MO: ? 1172 ? ?unocc ? 9.027088e-02 ? ?2.456415e+00 > ? ? ? ?Energy of MO: ? 1173 ? ?unocc ? 9.054874e-02 ? ?2.463976e+00 > ? ? ? ?Energy of MO: ? 1174 ? ?unocc ? 9.059788e-02 ? ?2.465313e+00 > ? ? ? ?Energy of MO: ? 1175 ? ?unocc ? 9.067881e-02 ? ?2.467516e+00 > ? ? ? ?Energy of MO: ? 1176 ? ?unocc ? 9.077958e-02 ? ?2.470258e+00 > ? ? ? ?Energy of MO: ? 1177 ? ?unocc ? 9.102109e-02 ? ?2.476830e+00 > ? ? ? ?Energy of MO: ? 1178 ? ?unocc ? 9.106197e-02 ? ?2.477942e+00 > ? ? ? ?Energy of MO: ? 1179 ? ?unocc ? 9.108248e-02 ? ?2.478500e+00 > ? ? ? ?Energy of MO: ? 1180 ? ?unocc ? 9.132554e-02 ? ?2.485114e+00 > ? ? ? ?Energy of MO: ? 1181 ? ?unocc ? 9.161112e-02 ? ?2.492885e+00 > ? ? ? ?Energy of MO: ? 1182 ? ?unocc ? 9.177494e-02 ? ?2.497343e+00 > ? ? ? ?Energy of MO: ? 1183 ? ?unocc ? 9.178713e-02 ? ?2.497675e+00 > ? ? ? ?Energy of MO: ? 1184 ? ?unocc ? 9.187749e-02 ? ?2.500134e+00 > ? ? ? ?Energy of MO: ? 1185 ? ?unocc ? 9.194659e-02 ? ?2.502014e+00 > ? ? ? ?Energy of MO: ? 1186 ? ?unocc ? 9.204280e-02 ? ?2.504632e+00 > ? ? ? ?Energy of MO: ? 1187 ? ?unocc ? 9.219031e-02 ? ?2.508646e+00 > ? ? ? ?Energy of MO: ? 1188 ? ?unocc ? 9.224587e-02 ? ?2.510158e+00 > ? ? ? ?Energy of MO: ? 1189 ? ?unocc ? 9.255513e-02 ? ?2.518573e+00 > ? ? ? ?Energy of MO: ? 1190 ? ?unocc ? 9.265370e-02 ? ?2.521256e+00 > ? ? ? ?Energy of MO: ? 1191 ? ?unocc ? 9.282835e-02 ? ?2.526008e+00 > ? ? ? ?Energy of MO: ? 1192 ? ?unocc ? 9.310761e-02 ? ?2.533607e+00 > ? ? ? ?Energy of MO: ? 1193 ? ?unocc ? 9.321427e-02 ? ?2.536510e+00 > ? ? ? ?Energy of MO: ? 1194 ? ?unocc ? 9.344913e-02 ? ?2.542901e+00 > ? ? ? ?Energy of MO: ? 1195 ? ?unocc ? 9.346927e-02 ? ?2.543449e+00 > ? ? ? ?Energy of MO: ? 1196 ? ?unocc ? 9.370380e-02 ? ?2.549830e+00 > ? ? ? ?Energy of MO: ? 1197 ? ?unocc ? 9.394152e-02 ? ?2.556299e+00 > ? ? ? ?Energy of MO: ? 1198 ? ?unocc ? 9.431786e-02 ? ?2.566540e+00 > ? ? ? ?Energy of MO: ? 1199 ? ?unocc ? 9.435538e-02 ? ?2.567561e+00 > ? ? ? ?Energy of MO: ? 1200 ? ?unocc ? 9.436604e-02 ? ?2.567851e+00 > ? ? ? ?Energy of MO: ? 1201 ? ?unocc ? 9.461854e-02 ? ?2.574722e+00 > ? ? ? ?Energy of MO: ? 1202 ? ?unocc ? 9.515598e-02 ? ?2.589347e+00 > ? ? ? ?Energy of MO: ? 1203 ? ?unocc ? 9.522662e-02 ? ?2.591269e+00 > ? ? ? ?Energy of MO: ? 1204 ? ?unocc ? 9.528913e-02 ? ?2.592970e+00 > ? ? ? ?Energy of MO: ? 1205 ? ?unocc ? 9.536118e-02 ? ?2.594931e+00 > ? ? ? ?Energy of MO: ? 1206 ? ?unocc ? 9.544082e-02 ? ?2.597098e+00 > ? ? ? ?Energy of MO: ? 1207 ? ?unocc ? 9.547272e-02 ? ?2.597966e+00 > ? ? ? ?Energy of MO: ? 1208 ? ?unocc ? 9.586422e-02 ? ?2.608619e+00 > ? ? ? ?Energy of MO: ? 1209 ? ?unocc ? 9.588657e-02 ? ?2.609227e+00 > ? ? ? ?Energy of MO: ? 1210 ? ?unocc ? 9.633212e-02 ? ?2.621351e+00 > ? ? ? ?Energy of MO: ? 1211 ? ?unocc ? 9.637539e-02 ? ?2.622529e+00 > ? ? ? ?Energy of MO: ? 1212 ? ?unocc ? 9.651532e-02 ? ?2.626337e+00 > ? ? ? ?Energy of MO: ? 1213 ? ?unocc ? 9.683119e-02 ? ?2.634932e+00 > ? ? ? ?Energy of MO: ? 1214 ? ?unocc ? 9.688131e-02 ? ?2.636296e+00 > ? ? ? ?Energy of MO: ? 1215 ? ?unocc ? 9.727310e-02 ? ?2.646957e+00 > ? ? ? ?Energy of MO: ? 1216 ? ?unocc ? 9.751282e-02 ? ?2.653480e+00 > ? ? ? ?Energy of MO: ? 1217 ? ?unocc ? 9.754350e-02 ? ?2.654315e+00 > ? ? ? ?Energy of MO: ? 1218 ? ?unocc ? 9.758254e-02 ? ?2.655377e+00 > ? ? ? ?Energy of MO: ? 1219 ? ?unocc ? 9.772224e-02 ? ?2.659179e+00 > ? ? ? ?Energy of MO: ? 1220 ? ?unocc ? 9.810022e-02 ? ?2.669464e+00 > ? ? ? ?Energy of MO: ? 1221 ? ?unocc ? 9.850790e-02 ? ?2.680558e+00 > ? ? ? ?Energy of MO: ? 1222 ? ?unocc ? 9.882287e-02 ? ?2.689129e+00 > ? ? ? ?Energy of MO: ? 1223 ? ?unocc ? 9.884878e-02 ? ?2.689834e+00 > ? ? ? ?Energy of MO: ? 1224 ? ?unocc ? 9.919262e-02 ? ?2.699190e+00 > ? ? ? ?Energy of MO: ? 1225 ? ?unocc ? 9.937638e-02 ? ?2.704191e+00 > ? ? ? ?Energy of MO: ? 1226 ? ?unocc ? 9.953123e-02 ? ?2.708404e+00 > ? ? ? ?Energy of MO: ? 1227 ? ?unocc ? 9.985866e-02 ? ?2.717314e+00 > ? ? ? ?Energy of MO: ? 1228 ? ?unocc ? 9.993311e-02 ? ?2.719340e+00 > ? ? ? ?Energy of MO: ? 1229 ? ?unocc ? 1.000218e-01 ? ?2.721753e+00 > ? ? ? ?Energy of MO: ? 1230 ? ?unocc ? 1.001626e-01 ? ?2.725584e+00 > ? ? ? ?Energy of MO: ? 1231 ? ?unocc ? 1.004503e-01 ? ?2.733414e+00 > ? ? ? ?Energy of MO: ? 1232 ? ?unocc ? 1.004650e-01 ? ?2.733812e+00 > ? ? ? ?Energy of MO: ? 1233 ? ?unocc ? 1.005959e-01 ? ?2.737375e+00 > ? ? ? ?Energy of MO: ? 1234 ? ?unocc ? 1.009075e-01 ? ?2.745854e+00 > ? ? ? ?Energy of MO: ? 1235 ? ?unocc ? 1.009969e-01 ? ?2.748286e+00 > ? ? ? ?Energy of MO: ? 1236 ? ?unocc ? 1.010238e-01 ? ?2.749020e+00 > ? ? ? ?Energy of MO: ? 1237 ? ?unocc ? 1.012652e-01 ? ?2.755588e+00 > ? ? ? ?Energy of MO: ? 1238 ? ?unocc ? 1.015542e-01 ? ?2.763452e+00 > ? ? ? ?Energy of MO: ? 1239 ? ?unocc ? 1.017100e-01 ? ?2.767691e+00 > ? ? ? ?Energy of MO: ? 1240 ? ?unocc ? 1.017500e-01 ? ?2.768780e+00 > ? ? ? ?Energy of MO: ? 1241 ? ?unocc ? 1.019717e-01 ? ?2.774815e+00 > ? ? ? ?Energy of MO: ? 1242 ? ?unocc ? 1.020093e-01 ? ?2.775837e+00 > ? ? ? ?Energy of MO: ? 1243 ? ?unocc ? 1.021289e-01 ? ?2.779092e+00 > ? ? ? ?Energy of MO: ? 1244 ? ?unocc ? 1.021598e-01 ? ?2.779933e+00 > ? ? ? ?Energy of MO: ? 1245 ? ?unocc ? 1.027185e-01 ? ?2.795134e+00 > ? ? ? ?Energy of MO: ? 1246 ? ?unocc ? 1.027476e-01 ? ?2.795927e+00 > ? ? ? ?Energy of MO: ? 1247 ? ?unocc ? 1.036017e-01 ? ?2.819168e+00 > ? ? ? ?Energy of MO: ? 1248 ? ?unocc ? 1.037018e-01 ? ?2.821893e+00 > ? ? ? ?Energy of MO: ? 1249 ? ?unocc ? 1.037171e-01 ? ?2.822308e+00 > ? ? ? ?Energy of MO: ? 1250 ? ?unocc ? 1.040307e-01 ? ?2.830842e+00 > ? ? ? ?Energy of MO: ? 1251 ? ?unocc ? 1.040902e-01 ? ?2.832461e+00 > ? ? ? ?Energy of MO: ? 1252 ? ?unocc ? 1.044349e-01 ? ?2.841841e+00 > ? ? ? ?Energy of MO: ? 1253 ? ?unocc ? 1.044646e-01 ? ?2.842650e+00 > ? ? ? ?Energy of MO: ? 1254 ? ?unocc ? 1.047744e-01 ? ?2.851080e+00 > ? ? ? ?Energy of MO: ? 1255 ? ?unocc ? 1.048207e-01 ? ?2.852338e+00 > ? ? ? ?Energy of MO: ? 1256 ? ?unocc ? 1.053795e-01 ? ?2.867546e+00 > ? ? ? ?Energy of MO: ? 1257 ? ?unocc ? 1.055409e-01 ? ?2.871936e+00 > ? ? ? ?Energy of MO: ? 1258 ? ?unocc ? 1.057133e-01 ? ?2.876629e+00 > ? ? ? ?Energy of MO: ? 1259 ? ?unocc ? 1.063127e-01 ? ?2.892938e+00 > ? ? ? ?Energy of MO: ? 1260 ? ?unocc ? 1.065865e-01 ? ?2.900389e+00 > ? ? ? ?Energy of MO: ? 1261 ? ?unocc ? 1.067664e-01 ? ?2.905284e+00 > ? ? ? ?Energy of MO: ? 1262 ? ?unocc ? 1.068771e-01 ? ?2.908297e+00 > ? ? ? ?Energy of MO: ? 1263 ? ?unocc ? 1.076042e-01 ? ?2.928082e+00 > ? ? ? ?Energy of MO: ? 1264 ? ?unocc ? 1.086705e-01 ? ?2.957097e+00 > ? ? ? ?Energy of MO: ? 1265 ? ?unocc ? 1.088063e-01 ? ?2.960794e+00 > ? ? ? ?Energy of MO: ? 1266 ? ?unocc ? 1.092659e-01 ? ?2.973299e+00 > ? ? ? ?Energy of MO: ? 1267 ? ?unocc ? 1.094426e-01 ? ?2.978109e+00 > ? ? ? ?Energy of MO: ? 1268 ? ?unocc ? 1.100757e-01 ? ?2.995335e+00 > ? ? ? ?Energy of MO: ? 1269 ? ?unocc ? 1.104515e-01 ? ?3.005562e+00 > ? ? ? ?Energy of MO: ? 1270 ? ?unocc ? 1.108077e-01 ? ?3.015255e+00 > ? ? ? ?Energy of MO: ? 1271 ? ?unocc ? 1.113408e-01 ? ?3.029761e+00 > ? ? ? ?Energy of MO: ? 1272 ? ?unocc ? 1.116703e-01 ? ?3.038728e+00 > ? ? ? ?Energy of MO: ? 1273 ? ?unocc ? 1.120542e-01 ? ?3.049175e+00 > ? ? ? ?Energy of MO: ? 1274 ? ?unocc ? 1.121243e-01 ? ?3.051081e+00 > ? ? ? ?Energy of MO: ? 1275 ? ?unocc ? 1.123523e-01 ? ?3.057287e+00 > ? ? ? ?Energy of MO: ? 1276 ? ?unocc ? 1.128633e-01 ? ?3.071191e+00 > ? ? ? ?Energy of MO: ? 1277 ? ?unocc ? 1.130583e-01 ? ?3.076496e+00 > ? ? ? ?Energy of MO: ? 1278 ? ?unocc ? 1.138854e-01 ? ?3.099004e+00 > ? ? ? ?Energy of MO: ? 1279 ? ?unocc ? 1.142587e-01 ? ?3.109161e+00 > ? ? ? ?Energy of MO: ? 1280 ? ?unocc ? 1.142792e-01 ? ?3.109720e+00 > ? ? ? ?Energy of MO: ? 1281 ? ?unocc ? 1.143215e-01 ? ?3.110872e+00 > ? ? ? ?Energy of MO: ? 1282 ? ?unocc ? 1.146372e-01 ? ?3.119463e+00 > ? ? ? ?Energy of MO: ? 1283 ? ?unocc ? 1.146769e-01 ? ?3.120541e+00 > ? ? ? ?Energy of MO: ? 1284 ? ?unocc ? 1.161797e-01 ? ?3.161435e+00 > ? ? ? ?Energy of MO: ? 1285 ? ?unocc ? 1.162224e-01 ? ?3.162599e+00 > ? ? ? ?Energy of MO: ? 1286 ? ?unocc ? 1.162875e-01 ? ?3.164371e+00 > ? ? ? ?Energy of MO: ? 1287 ? ?unocc ? 1.168364e-01 ? ?3.179305e+00 > ? ? ? ?Energy of MO: ? 1288 ? ?unocc ? 1.170531e-01 ? ?3.185203e+00 > ? ? ? ?Energy of MO: ? 1289 ? ?unocc ? 1.174777e-01 ? ?3.196756e+00 > ? ? ? ?Energy of MO: ? 1290 ? ?unocc ? 1.183084e-01 ? ?3.219360e+00 > ? ? ? ?Energy of MO: ? 1291 ? ?unocc ? 1.183301e-01 ? ?3.219953e+00 > ? ? ? ?Energy of MO: ? 1292 ? ?unocc ? 1.187348e-01 ? ?3.230965e+00 > ? ? ? ?Energy of MO: ? 1293 ? ?unocc ? 1.190179e-01 ? ?3.238667e+00 > ? ? ? ?Energy of MO: ? 1294 ? ?unocc ? 1.200132e-01 ? ?3.265752e+00 > ? ? ? ?Energy of MO: ? 1295 ? ?unocc ? 1.204391e-01 ? ?3.277342e+00 > ? ? ? ?Energy of MO: ? 1296 ? ?unocc ? 1.211779e-01 ? ?3.297445e+00 > ? ? ? ?Energy of MO: ? 1297 ? ?unocc ? 1.222274e-01 ? ?3.326004e+00 > ? ? ? ?Energy of MO: ? 1298 ? ?unocc ? 1.225320e-01 ? ?3.334293e+00 > ? ? ? ?Energy of MO: ? 1299 ? ?unocc ? 1.225976e-01 ? ?3.336077e+00 > ? ? ? ?Energy of MO: ? 1300 ? ?unocc ? 1.234964e-01 ? ?3.360534e+00 > ? ? ? ?Energy of MO: ? 1301 ? ?unocc ? 1.241215e-01 ? ?3.377546e+00 > ? ? ? ?Energy of MO: ? 1302 ? ?unocc ? 1.242575e-01 ? ?3.381246e+00 > ? ? ? ?Energy of MO: ? 1303 ? ?unocc ? 1.243840e-01 ? ?3.384689e+00 > ? ? ? ?Energy of MO: ? 1304 ? ?unocc ? 1.252945e-01 ? ?3.409465e+00 > ? ? ? ?Energy of MO: ? 1305 ? ?unocc ? 1.253400e-01 ? ?3.410702e+00 > ? ? ? ?Energy of MO: ? 1306 ? ?unocc ? 1.257900e-01 ? ?3.422948e+00 > ? ? ? ?Energy of MO: ? 1307 ? ?unocc ? 1.258518e-01 ? ?3.424629e+00 > ? ? ? ?Energy of MO: ? 1308 ? ?unocc ? 1.263768e-01 ? ?3.438914e+00 > ? ? ? ?Energy of MO: ? 1309 ? ?unocc ? 1.264423e-01 ? ?3.440698e+00 > ? ? ? ?Energy of MO: ? 1310 ? ?unocc ? 1.280836e-01 ? ?3.485359e+00 > ? ? ? ?Energy of MO: ? 1311 ? ?unocc ? 1.294396e-01 ? ?3.522260e+00 > ? ? ? ?Energy of MO: ? 1312 ? ?unocc ? 1.294605e-01 ? ?3.522828e+00 > ? ? ? ?Energy of MO: ? 1313 ? ?unocc ? 1.295294e-01 ? ?3.524703e+00 > ? ? ? ?Energy of MO: ? 1314 ? ?unocc ? 1.298049e-01 ? ?3.532199e+00 > ? ? ? ?Energy of MO: ? 1315 ? ?unocc ? 1.307014e-01 ? ?3.556594e+00 > ? ? ? ?Energy of MO: ? 1316 ? ?unocc ? 1.307150e-01 ? ?3.556963e+00 > ? ? ? ?Energy of MO: ? 1317 ? ?unocc ? 1.309334e-01 ? ?3.562906e+00 > ? ? ? ?Energy of MO: ? 1318 ? ?unocc ? 1.319658e-01 ? ?3.591000e+00 > ? ? ? ?Energy of MO: ? 1319 ? ?unocc ? 1.321814e-01 ? ?3.596868e+00 > ? ? ? ?Energy of MO: ? 1320 ? ?unocc ? 1.323515e-01 ? ?3.601495e+00 > ? ? ? ?Energy of MO: ? 1321 ? ?unocc ? 1.331098e-01 ? ?3.622132e+00 > ? ? ? ?Energy of MO: ? 1322 ? ?unocc ? 1.331503e-01 ? ?3.623233e+00 > ? ? ? ?Energy of MO: ? 1323 ? ?unocc ? 1.332561e-01 ? ?3.626112e+00 > ? ? ? ?Energy of MO: ? 1324 ? ?unocc ? 1.333424e-01 ? ?3.628461e+00 > ? ? ? ?Energy of MO: ? 1325 ? ?unocc ? 1.334149e-01 ? ?3.630434e+00 > ? ? ? ?Energy of MO: ? 1326 ? ?unocc ? 1.334470e-01 ? ?3.631307e+00 > ? ? ? ?Energy of MO: ? 1327 ? ?unocc ? 1.334962e-01 ? ?3.632645e+00 > ? ? ? ?Energy of MO: ? 1328 ? ?unocc ? 1.341484e-01 ? ?3.650392e+00 > ? ? ? ?Energy of MO: ? 1329 ? ?unocc ? 1.352049e-01 ? ?3.679141e+00 > ? ? ? ?Energy of MO: ? 1330 ? ?unocc ? 1.353094e-01 ? ?3.681985e+00 > ? ? ? ?Energy of MO: ? 1331 ? ?unocc ? 1.353667e-01 ? ?3.683544e+00 > ? ? ? ?Energy of MO: ? 1332 ? ?unocc ? 1.354579e-01 ? ?3.686026e+00 > ? ? ? ?Energy of MO: ? 1333 ? ?unocc ? 1.354786e-01 ? ?3.686589e+00 > ? ? ? ?Energy of MO: ? 1334 ? ?unocc ? 1.357712e-01 ? ?3.694552e+00 > ? ? ? ?Energy of MO: ? 1335 ? ?unocc ? 1.360087e-01 ? ?3.701014e+00 > ? ? ? ?Energy of MO: ? 1336 ? ?unocc ? 1.361238e-01 ? ?3.704148e+00 > ? ? ? ?Energy of MO: ? 1337 ? ?unocc ? 1.364894e-01 ? ?3.714095e+00 > ? ? ? ?Energy of MO: ? 1338 ? ?unocc ? 1.366392e-01 ? ?3.718172e+00 > ? ? ? ?Energy of MO: ? 1339 ? ?unocc ? 1.366519e-01 ? ?3.718518e+00 > ? ? ? ?Energy of MO: ? 1340 ? ?unocc ? 1.369329e-01 ? ?3.726163e+00 > ? ? ? ?Energy of MO: ? 1341 ? ?unocc ? 1.370827e-01 ? ?3.730239e+00 > ? ? ? ?Energy of MO: ? 1342 ? ?unocc ? 1.371683e-01 ? ?3.732570e+00 > ? ? ? ?Energy of MO: ? 1343 ? ?unocc ? 1.372406e-01 ? ?3.734536e+00 > ? ? ? ?Energy of MO: ? 1344 ? ?unocc ? 1.373429e-01 ? ?3.737319e+00 > ? ? ? ?Energy of MO: ? 1345 ? ?unocc ? 1.375248e-01 ? ?3.742270e+00 > ? ? ? ?Energy of MO: ? 1346 ? ?unocc ? 1.377489e-01 ? ?3.748369e+00 > ? ? ? ?Energy of MO: ? 1347 ? ?unocc ? 1.379137e-01 ? ?3.752854e+00 > ? ? ? ?Energy of MO: ? 1348 ? ?unocc ? 1.379702e-01 ? ?3.754389e+00 > ? ? ? ?Energy of MO: ? 1349 ? ?unocc ? 1.383634e-01 ? ?3.765090e+00 > ? ? ? ?Energy of MO: ? 1350 ? ?unocc ? 1.383885e-01 ? ?3.765773e+00 > ? ? ? ?Energy of MO: ? 1351 ? ?unocc ? 1.384816e-01 ? ?3.768305e+00 > ? ? ? ?Energy of MO: ? 1352 ? ?unocc ? 1.385635e-01 ? ?3.770535e+00 > ? ? ? ?Energy of MO: ? 1353 ? ?unocc ? 1.386346e-01 ? ?3.772471e+00 > ? ? ? ?Energy of MO: ? 1354 ? ?unocc ? 1.386986e-01 ? ?3.774210e+00 > ? ? ? ?Energy of MO: ? 1355 ? ?unocc ? 1.387400e-01 ? ?3.775339e+00 > ? ? ? ?Energy of MO: ? 1356 ? ?unocc ? 1.387724e-01 ? ?3.776220e+00 > ? ? ? ?Energy of MO: ? 1357 ? ?unocc ? 1.389062e-01 ? ?3.779860e+00 > ? ? ? ?Energy of MO: ? 1358 ? ?unocc ? 1.389811e-01 ? ?3.781899e+00 > ? ? ? ?Energy of MO: ? 1359 ? ?unocc ? 1.390370e-01 ? ?3.783419e+00 > ? ? ? ?Energy of MO: ? 1360 ? ?unocc ? 1.392388e-01 ? ?3.788910e+00 > ? ? ? ?Energy of MO: ? 1361 ? ?unocc ? 1.392768e-01 ? ?3.789944e+00 > ? ? ? ?Energy of MO: ? 1362 ? ?unocc ? 1.394367e-01 ? ?3.794296e+00 > ? ? ? ?Energy of MO: ? 1363 ? ?unocc ? 1.398199e-01 ? ?3.804723e+00 > ? ? ? ?Energy of MO: ? 1364 ? ?unocc ? 1.400557e-01 ? ?3.811141e+00 > ? ? ? ?Energy of MO: ? 1365 ? ?unocc ? 1.401189e-01 ? ?3.812859e+00 > ? ? ? ?Energy of MO: ? 1366 ? ?unocc ? 1.402729e-01 ? ?3.817050e+00 > ? ? ? ?Energy of MO: ? 1367 ? ?unocc ? 1.402930e-01 ? ?3.817598e+00 > ? ? ? ?Energy of MO: ? 1368 ? ?unocc ? 1.405663e-01 ? ?3.825034e+00 > ? ? ? ?Energy of MO: ? 1369 ? ?unocc ? 1.405876e-01 ? ?3.825614e+00 > ? ? ? ?Energy of MO: ? 1370 ? ?unocc ? 1.407012e-01 ? ?3.828706e+00 > ? ? ? ?Energy of MO: ? 1371 ? ?unocc ? 1.407301e-01 ? ?3.829493e+00 > ? ? ? ?Energy of MO: ? 1372 ? ?unocc ? 1.408670e-01 ? ?3.833217e+00 > ? ? ? ?Energy of MO: ? 1373 ? ?unocc ? 1.409099e-01 ? ?3.834385e+00 > ? ? ? ?Energy of MO: ? 1374 ? ?unocc ? 1.410057e-01 ? ?3.836991e+00 > ? ? ? ?Energy of MO: ? 1375 ? ?unocc ? 1.410350e-01 ? ?3.837788e+00 > ? ? ? ?Energy of MO: ? 1376 ? ?unocc ? 1.414082e-01 ? ?3.847943e+00 > ? ? ? ?Energy of MO: ? 1377 ? ?unocc ? 1.414328e-01 ? ?3.848614e+00 > ? ? ? ?Energy of MO: ? 1378 ? ?unocc ? 1.414819e-01 ? ?3.849948e+00 > ? ? ? ?Energy of MO: ? 1379 ? ?unocc ? 1.416168e-01 ? ?3.853619e+00 > ? ? ? ?Energy of MO: ? 1380 ? ?unocc ? 1.418454e-01 ? ?3.859841e+00 > ? ? ? ?Energy of MO: ? 1381 ? ?unocc ? 1.419684e-01 ? ?3.863189e+00 > ? ? ? ?Energy of MO: ? 1382 ? ?unocc ? 1.420119e-01 ? ?3.864372e+00 > ? ? ? ?Energy of MO: ? 1383 ? ?unocc ? 1.420414e-01 ? ?3.865173e+00 > ? ? ? ?Energy of MO: ? 1384 ? ?unocc ? 1.421373e-01 ? ?3.867783e+00 > ? ? ? ?Energy of MO: ? 1385 ? ?unocc ? 1.422360e-01 ? ?3.870470e+00 > ? ? ? ?Energy of MO: ? 1386 ? ?unocc ? 1.425941e-01 ? ?3.880213e+00 > ? ? ? ?Energy of MO: ? 1387 ? ?unocc ? 1.426584e-01 ? ?3.881963e+00 > ? ? ? ?Energy of MO: ? 1388 ? ?unocc ? 1.427169e-01 ? ?3.883556e+00 > ? ? ? ?Energy of MO: ? 1389 ? ?unocc ? 1.427363e-01 ? ?3.884085e+00 > ? ? ? ?Energy of MO: ? 1390 ? ?unocc ? 1.428035e-01 ? ?3.885913e+00 > ? ? ? ?Energy of MO: ? 1391 ? ?unocc ? 1.429613e-01 ? ?3.890206e+00 > ? ? ? ?Energy of MO: ? 1392 ? ?unocc ? 1.430273e-01 ? ?3.892001e+00 > ? ? ? ?Energy of MO: ? 1393 ? ?unocc ? 1.430606e-01 ? ?3.892909e+00 > ? ? ? ?Energy of MO: ? 1394 ? ?unocc ? 1.431577e-01 ? ?3.895549e+00 > ? ? ? ?Energy of MO: ? 1395 ? ?unocc ? 1.435641e-01 ? ?3.906610e+00 > ? ? ? ?Energy of MO: ? 1396 ? ?unocc ? 1.435948e-01 ? ?3.907444e+00 > ? ? ? ?Energy of MO: ? 1397 ? ?unocc ? 1.436726e-01 ? ?3.909562e+00 > ? ? ? ?Energy of MO: ? 1398 ? ?unocc ? 1.437312e-01 ? ?3.911156e+00 > ? ? ? ?Energy of MO: ? 1399 ? ?unocc ? 1.438591e-01 ? ?3.914636e+00 > ? ? ? ?Energy of MO: ? 1400 ? ?unocc ? 1.439702e-01 ? ?3.917659e+00 > ? ? ? ?Energy of MO: ? 1401 ? ?unocc ? 1.441790e-01 ? ?3.923343e+00 > ? ? ? ?Energy of MO: ? 1402 ? ?unocc ? 1.443985e-01 ? ?3.929315e+00 > ? ? ? ?Energy of MO: ? 1403 ? ?unocc ? 1.445277e-01 ? ?3.932829e+00 > ? ? ? ?Energy of MO: ? 1404 ? ?unocc ? 1.446822e-01 ? ?3.937035e+00 > ? ? ? ?Energy of MO: ? 1405 ? ?unocc ? 1.448405e-01 ? ?3.941343e+00 > ? ? ? ?Energy of MO: ? 1406 ? ?unocc ? 1.450160e-01 ? ?3.946119e+00 > ? ? ? ?Energy of MO: ? 1407 ? ?unocc ? 1.450693e-01 ? ?3.947568e+00 > ? ? ? ?Energy of MO: ? 1408 ? ?unocc ? 1.450887e-01 ? ?3.948096e+00 > ? ? ? ?Energy of MO: ? 1409 ? ?unocc ? 1.451669e-01 ? ?3.950224e+00 > ? ? ? ?Energy of MO: ? 1410 ? ?unocc ? 1.451781e-01 ? ?3.950530e+00 > ? ? ? ?Energy of MO: ? 1411 ? ?unocc ? 1.453564e-01 ? ?3.955381e+00 > ? ? ? ?Energy of MO: ? 1412 ? ?unocc ? 1.457760e-01 ? ?3.966798e+00 > ? ? ? ?Energy of MO: ? 1413 ? ?unocc ? 1.459413e-01 ? ?3.971296e+00 > ? ? ? ?Energy of MO: ? 1414 ? ?unocc ? 1.459736e-01 ? ?3.972174e+00 > ? ? ? ?Energy of MO: ? 1415 ? ?unocc ? 1.461582e-01 ? ?3.977199e+00 > ? ? ? ?Energy of MO: ? 1416 ? ?unocc ? 1.462219e-01 ? ?3.978931e+00 > ? ? ? ?Energy of MO: ? 1417 ? ?unocc ? 1.462302e-01 ? ?3.979159e+00 > ? ? ? ?Energy of MO: ? 1418 ? ?unocc ? 1.463064e-01 ? ?3.981231e+00 > ? ? ? ?Energy of MO: ? 1419 ? ?unocc ? 1.468969e-01 ? ?3.997301e+00 > ? ? ? ?Energy of MO: ? 1420 ? ?unocc ? 1.470556e-01 ? ?4.001617e+00 > ? ? ? ?Energy of MO: ? 1421 ? ?unocc ? 1.470796e-01 ? ?4.002271e+00 > ? ? ? ?Energy of MO: ? 1422 ? ?unocc ? 1.471460e-01 ? ?4.004079e+00 > ? ? ? ?Energy of MO: ? 1423 ? ?unocc ? 1.474645e-01 ? ?4.012746e+00 > ? ? ? ?Energy of MO: ? 1424 ? ?unocc ? 1.475130e-01 ? ?4.014064e+00 > ? ? ? ?Energy of MO: ? 1425 ? ?unocc ? 1.477687e-01 ? ?4.021023e+00 > ? ? ? ?Energy of MO: ? 1426 ? ?unocc ? 1.478084e-01 ? ?4.022103e+00 > ? ? ? ?Energy of MO: ? 1427 ? ?unocc ? 1.478196e-01 ? ?4.022409e+00 > ? ? ? ?Energy of MO: ? 1428 ? ?unocc ? 1.483425e-01 ? ?4.036636e+00 > ? ? ? ?Energy of MO: ? 1429 ? ?unocc ? 1.486281e-01 ? ?4.044410e+00 > ? ? ? ?Energy of MO: ? 1430 ? ?unocc ? 1.489940e-01 ? ?4.054366e+00 > ? ? ? ?Energy of MO: ? 1431 ? ?unocc ? 1.490280e-01 ? ?4.055289e+00 > ? ? ? ?Energy of MO: ? 1432 ? ?unocc ? 1.490386e-01 ? ?4.055580e+00 > ? ? ? ?Energy of MO: ? 1433 ? ?unocc ? 1.492761e-01 ? ?4.062042e+00 > ? ? ? ?Energy of MO: ? 1434 ? ?unocc ? 1.493146e-01 ? ?4.063090e+00 > ? ? ? ?Energy of MO: ? 1435 ? ?unocc ? 1.493649e-01 ? ?4.064457e+00 > ? ? ? ?Energy of MO: ? 1436 ? ?unocc ? 1.495413e-01 ? ?4.069260e+00 > ? ? ? ?Energy of MO: ? 1437 ? ?unocc ? 1.495578e-01 ? ?4.069707e+00 > ? ? ? ?Energy of MO: ? 1438 ? ?unocc ? 1.496440e-01 ? ?4.072052e+00 > ? ? ? ?Energy of MO: ? 1439 ? ?unocc ? 1.496983e-01 ? ?4.073532e+00 > ? ? ? ?Energy of MO: ? 1440 ? ?unocc ? 1.498202e-01 ? ?4.076847e+00 > ? ? ? ?Energy of MO: ? 1441 ? ?unocc ? 1.499159e-01 ? ?4.079451e+00 > ? ? ? ?Energy of MO: ? 1442 ? ?unocc ? 1.500035e-01 ? ?4.081836e+00 > ? ? ? ?Energy of MO: ? 1443 ? ?unocc ? 1.500913e-01 ? ?4.084226e+00 > ? ? ? ?Energy of MO: ? 1444 ? ?unocc ? 1.502017e-01 ? ?4.087230e+00 > ? ? ? ?Energy of MO: ? 1445 ? ?unocc ? 1.502200e-01 ? ?4.087727e+00 > ? ? ? ?Energy of MO: ? 1446 ? ?unocc ? 1.504660e-01 ? ?4.094420e+00 > ? ? ? ?Energy of MO: ? 1447 ? ?unocc ? 1.507319e-01 ? ?4.101656e+00 > ? ? ? ?Energy of MO: ? 1448 ? ?unocc ? 1.508639e-01 ? ?4.105248e+00 > ? ? ? ?Energy of MO: ? 1449 ? ?unocc ? 1.510105e-01 ? ?4.109238e+00 > ? ? ? ?Energy of MO: ? 1450 ? ?unocc ? 1.511948e-01 ? ?4.114254e+00 > ? ? ? ?Energy of MO: ? 1451 ? ?unocc ? 1.513110e-01 ? ?4.117415e+00 > ? ? ? ?Energy of MO: ? 1452 ? ?unocc ? 1.523966e-01 ? ?4.146955e+00 > ? ? ? ?Energy of MO: ? 1453 ? ?unocc ? 1.525646e-01 ? ?4.151528e+00 > ? ? ? ?Energy of MO: ? 1454 ? ?unocc ? 1.527745e-01 ? ?4.157238e+00 > ? ? ? ?Energy of MO: ? 1455 ? ?unocc ? 1.531005e-01 ? ?4.166110e+00 > ? ? ? ?Energy of MO: ? 1456 ? ?unocc ? 1.531805e-01 ? ?4.168287e+00 > ? ? ? ?Energy of MO: ? 1457 ? ?unocc ? 1.533874e-01 ? ?4.173916e+00 > ? ? ? ?Energy of MO: ? 1458 ? ?unocc ? 1.534155e-01 ? ?4.174683e+00 > ? ? ? ?Energy of MO: ? 1459 ? ?unocc ? 1.536356e-01 ? ?4.180670e+00 > ? ? ? ?Energy of MO: ? 1460 ? ?unocc ? 1.541906e-01 ? ?4.195773e+00 > ? ? ? ?Energy of MO: ? 1461 ? ?unocc ? 1.542972e-01 ? ?4.198675e+00 > ? ? ? ?Energy of MO: ? 1462 ? ?unocc ? 1.544471e-01 ? ?4.202752e+00 > ? ? ? ?Energy of MO: ? 1463 ? ?unocc ? 1.547684e-01 ? ?4.211497e+00 > ? ? ? ?Energy of MO: ? 1464 ? ?unocc ? 1.550075e-01 ? ?4.218002e+00 > ? ? ? ?Energy of MO: ? 1465 ? ?unocc ? 1.550548e-01 ? ?4.219289e+00 > ? ? ? ?Energy of MO: ? 1466 ? ?unocc ? 1.553732e-01 ? ?4.227953e+00 > ? ? ? ?Energy of MO: ? 1467 ? ?unocc ? 1.556067e-01 ? ?4.234307e+00 > ? ? ? ?Energy of MO: ? 1468 ? ?unocc ? 1.559572e-01 ? ?4.243846e+00 > ? ? ? ?Energy of MO: ? 1469 ? ?unocc ? 1.563417e-01 ? ?4.254307e+00 > ? ? ? ?Energy of MO: ? 1470 ? ?unocc ? 1.565738e-01 ? ?4.260624e+00 > ? ? ? ?Energy of MO: ? 1471 ? ?unocc ? 1.565985e-01 ? ?4.261295e+00 > ? ? ? ?Energy of MO: ? 1472 ? ?unocc ? 1.567909e-01 ? ?4.266531e+00 > ? ? ? ?Energy of MO: ? 1473 ? ?unocc ? 1.571267e-01 ? ?4.275670e+00 > ? ? ? ?Energy of MO: ? 1474 ? ?unocc ? 1.571806e-01 ? ?4.277136e+00 > ? ? ? ?Energy of MO: ? 1475 ? ?unocc ? 1.572397e-01 ? ?4.278745e+00 > ? ? ? ?Energy of MO: ? 1476 ? ?unocc ? 1.576989e-01 ? ?4.291239e+00 > ? ? ? ?Energy of MO: ? 1477 ? ?unocc ? 1.580660e-01 ? ?4.301228e+00 > ? ? ? ?Energy of MO: ? 1478 ? ?unocc ? 1.584279e-01 ? ?4.311076e+00 > ? ? ? ?Energy of MO: ? 1479 ? ?unocc ? 1.588427e-01 ? ?4.322363e+00 > ? ? ? ?Energy of MO: ? 1480 ? ?unocc ? 1.589792e-01 ? ?4.326079e+00 > ? ? ? ?Energy of MO: ? 1481 ? ?unocc ? 1.591161e-01 ? ?4.329804e+00 > ? ? ? ?Energy of MO: ? 1482 ? ?unocc ? 1.593414e-01 ? ?4.335934e+00 > ? ? ? ?Energy of MO: ? 1483 ? ?unocc ? 1.594777e-01 ? ?4.339645e+00 > ? ? ? ?Energy of MO: ? 1484 ? ?unocc ? 1.595327e-01 ? ?4.341141e+00 > ? ? ? ?Energy of MO: ? 1485 ? ?unocc ? 1.601318e-01 ? ?4.357443e+00 > ? ? ? ?Energy of MO: ? 1486 ? ?unocc ? 1.605812e-01 ? ?4.369671e+00 > ? ? ? ?Energy of MO: ? 1487 ? ?unocc ? 1.607843e-01 ? ?4.375199e+00 > ? ? ? ?Energy of MO: ? 1488 ? ?unocc ? 1.608884e-01 ? ?4.378032e+00 > ? ? ? ?Energy of MO: ? 1489 ? ?unocc ? 1.609795e-01 ? ?4.380509e+00 > ? ? ? ?Energy of MO: ? 1490 ? ?unocc ? 1.611204e-01 ? ?4.384345e+00 > ? ? ? ?Energy of MO: ? 1491 ? ?unocc ? 1.613207e-01 ? ?4.389794e+00 > ? ? ? ?Energy of MO: ? 1492 ? ?unocc ? 1.614873e-01 ? ?4.394329e+00 > ? ? ? ?Energy of MO: ? 1493 ? ?unocc ? 1.617054e-01 ? ?4.400262e+00 > ? ? ? ?Energy of MO: ? 1494 ? ?unocc ? 1.617869e-01 ? ?4.402480e+00 > ? ? ? ?Energy of MO: ? 1495 ? ?unocc ? 1.618663e-01 ? ?4.404642e+00 > ? ? ? ?Energy of MO: ? 1496 ? ?unocc ? 1.620778e-01 ? ?4.410397e+00 > ? ? ? ?Energy of MO: ? 1497 ? ?unocc ? 1.625531e-01 ? ?4.423330e+00 > ? ? ? ?Energy of MO: ? 1498 ? ?unocc ? 1.627410e-01 ? ?4.428442e+00 > ? ? ? ?Energy of MO: ? 1499 ? ?unocc ? 1.629202e-01 ? ?4.433319e+00 > ? ? ? ?Energy of MO: ? 1500 ? ?unocc ? 1.629677e-01 ? ?4.434612e+00 > ? ? ? ?Energy of MO: ? 1501 ? ?unocc ? 1.632497e-01 ? ?4.442285e+00 > ? ? ? ?Energy of MO: ? 1502 ? ?unocc ? 1.634232e-01 ? ?4.447008e+00 > ? ? ? ?Energy of MO: ? 1503 ? ?unocc ? 1.635395e-01 ? ?4.450171e+00 > ? ? ? ?Energy of MO: ? 1504 ? ?unocc ? 1.640627e-01 ? ?4.464409e+00 > ? ? ? ?Energy of MO: ? 1505 ? ?unocc ? 1.642898e-01 ? ?4.470589e+00 > ? ? ? ?Energy of MO: ? 1506 ? ?unocc ? 1.643599e-01 ? ?4.472495e+00 > ? ? ? ?Energy of MO: ? 1507 ? ?unocc ? 1.644519e-01 ? ?4.475000e+00 > ? ? ? ?Energy of MO: ? 1508 ? ?unocc ? 1.648856e-01 ? ?4.486801e+00 > ? ? ? ?Energy of MO: ? 1509 ? ?unocc ? 1.653891e-01 ? ?4.500502e+00 > ? ? ? ?Energy of MO: ? 1510 ? ?unocc ? 1.656633e-01 ? ?4.507965e+00 > ? ? ? ?Energy of MO: ? 1511 ? ?unocc ? 1.657053e-01 ? ?4.509106e+00 > ? ? ? ?Energy of MO: ? 1512 ? ?unocc ? 1.662266e-01 ? ?4.523291e+00 > ? ? ? ?Energy of MO: ? 1513 ? ?unocc ? 1.662937e-01 ? ?4.525119e+00 > ? ? ? ?Energy of MO: ? 1514 ? ?unocc ? 1.663736e-01 ? ?4.527293e+00 > ? ? ? ?Energy of MO: ? 1515 ? ?unocc ? 1.665450e-01 ? ?4.531956e+00 > ? ? ? ?Energy of MO: ? 1516 ? ?unocc ? 1.665845e-01 ? ?4.533031e+00 > ? ? ? ?Energy of MO: ? 1517 ? ?unocc ? 1.668842e-01 ? ?4.541186e+00 > ? ? ? ?Energy of MO: ? 1518 ? ?unocc ? 1.670082e-01 ? ?4.544560e+00 > ? ? ? ?Energy of MO: ? 1519 ? ?unocc ? 1.671543e-01 ? ?4.548535e+00 > ? ? ? ?Energy of MO: ? 1520 ? ?unocc ? 1.674090e-01 ? ?4.555467e+00 > ? ? ? ?Energy of MO: ? 1521 ? ?unocc ? 1.676040e-01 ? ?4.560773e+00 > ? ? ? ?Energy of MO: ? 1522 ? ?unocc ? 1.676481e-01 ? ?4.561975e+00 > ? ? ? ?Energy of MO: ? 1523 ? ?unocc ? 1.678336e-01 ? ?4.567021e+00 > ? ? ? ?Energy of MO: ? 1524 ? ?unocc ? 1.681084e-01 ? ?4.574498e+00 > ? ? ? ?Energy of MO: ? 1525 ? ?unocc ? 1.684900e-01 ? ?4.584882e+00 > ? ? ? ?Energy of MO: ? 1526 ? ?unocc ? 1.687426e-01 ? ?4.591757e+00 > ? ? ? ?Energy of MO: ? 1527 ? ?unocc ? 1.691773e-01 ? ?4.603586e+00 > ? ? ? ?Energy of MO: ? 1528 ? ?unocc ? 1.693290e-01 ? ?4.607713e+00 > ? ? ? ?Energy of MO: ? 1529 ? ?unocc ? 1.693536e-01 ? ?4.608384e+00 > ? ? ? ?Energy of MO: ? 1530 ? ?unocc ? 1.693799e-01 ? ?4.609098e+00 > ? ? ? ?Energy of MO: ? 1531 ? ?unocc ? 1.700240e-01 ? ?4.626625e+00 > ? ? ? ?Energy of MO: ? 1532 ? ?unocc ? 1.704070e-01 ? ?4.637048e+00 > ? ? ? ?Energy of MO: ? 1533 ? ?unocc ? 1.709329e-01 ? ?4.651357e+00 > ? ? ? ?Energy of MO: ? 1534 ? ?unocc ? 1.709706e-01 ? ?4.652385e+00 > ? ? ? ?Energy of MO: ? 1535 ? ?unocc ? 1.710588e-01 ? ?4.654784e+00 > ? ? ? ?Energy of MO: ? 1536 ? ?unocc ? 1.711151e-01 ? ?4.656315e+00 > ? ? ? ?Energy of MO: ? 1537 ? ?unocc ? 1.713055e-01 ? ?4.661497e+00 > ? ? ? ?Energy of MO: ? 1538 ? ?unocc ? 1.714832e-01 ? ?4.666332e+00 > ? ? ? ?Energy of MO: ? 1539 ? ?unocc ? 1.716355e-01 ? ?4.670476e+00 > ? ? ? ?Energy of MO: ? 1540 ? ?unocc ? 1.720148e-01 ? ?4.680799e+00 > ? ? ? ?Energy of MO: ? 1541 ? ?unocc ? 1.732339e-01 ? ?4.713972e+00 > ? ? ? ?Energy of MO: ? 1542 ? ?unocc ? 1.732783e-01 ? ?4.715182e+00 > ? ? ? ?Energy of MO: ? 1543 ? ?unocc ? 1.733094e-01 ? ?4.716026e+00 > ? ? ? ?Energy of MO: ? 1544 ? ?unocc ? 1.734626e-01 ? ?4.720195e+00 > ? ? ? ?Energy of MO: ? 1545 ? ?unocc ? 1.736790e-01 ? ?4.726083e+00 > ? ? ? ?Energy of MO: ? 1546 ? ?unocc ? 1.739980e-01 ? ?4.734764e+00 > ? ? ? ?Energy of MO: ? 1547 ? ?unocc ? 1.740449e-01 ? ?4.736041e+00 > ? ? ? ?Energy of MO: ? 1548 ? ?unocc ? 1.741926e-01 ? ?4.740059e+00 > ? ? ? ?Energy of MO: ? 1549 ? ?unocc ? 1.746274e-01 ? ?4.751891e+00 > ? ? ? ?Energy of MO: ? 1550 ? ?unocc ? 1.750781e-01 ? ?4.764155e+00 > ? ? ? ?Energy of MO: ? 1551 ? ?unocc ? 1.751992e-01 ? ?4.767452e+00 > ? ? ? ?Energy of MO: ? 1552 ? ?unocc ? 1.754175e-01 ? ?4.773391e+00 > ? ? ? ?Energy of MO: ? 1553 ? ?unocc ? 1.754817e-01 ? ?4.775138e+00 > ? ? ? ?Energy of MO: ? 1554 ? ?unocc ? 1.759834e-01 ? ?4.788789e+00 > ? ? ? ?Energy of MO: ? 1555 ? ?unocc ? 1.759875e-01 ? ?4.788902e+00 > ? ? ? ?Energy of MO: ? 1556 ? ?unocc ? 1.762718e-01 ? ?4.796640e+00 > ? ? ? ?Energy of MO: ? 1557 ? ?unocc ? 1.763816e-01 ? ?4.799625e+00 > ? ? ? ?Energy of MO: ? 1558 ? ?unocc ? 1.766032e-01 ? ?4.805656e+00 > ? ? ? ?Energy of MO: ? 1559 ? ?unocc ? 1.772814e-01 ? ?4.824110e+00 > ? ? ? ?Energy of MO: ? 1560 ? ?unocc ? 1.780143e-01 ? ?4.844053e+00 > ? ? ? ?Energy of MO: ? 1561 ? ?unocc ? 1.784613e-01 ? ?4.856219e+00 > ? ? ? ?Energy of MO: ? 1562 ? ?unocc ? 1.786488e-01 ? ?4.861320e+00 > ? ? ? ?Energy of MO: ? 1563 ? ?unocc ? 1.786992e-01 ? ?4.862690e+00 > ? ? ? ?Energy of MO: ? 1564 ? ?unocc ? 1.789156e-01 ? ?4.868580e+00 > ? ? ? ?Energy of MO: ? 1565 ? ?unocc ? 1.791227e-01 ? ?4.874215e+00 > ? ? ? ?Energy of MO: ? 1566 ? ?unocc ? 1.799849e-01 ? ?4.897679e+00 > ? ? ? ?Energy of MO: ? 1567 ? ?unocc ? 1.803848e-01 ? ?4.908560e+00 > ? ? ? ?Energy of MO: ? 1568 ? ?unocc ? 1.806890e-01 ? ?4.916836e+00 > ? ? ? ?Energy of MO: ? 1569 ? ?unocc ? 1.815830e-01 ? ?4.941166e+00 > ? ? ? ?Energy of MO: ? 1570 ? ?unocc ? 1.817685e-01 ? ?4.946213e+00 > ? ? ? ?Energy of MO: ? 1571 ? ?unocc ? 1.820667e-01 ? ?4.954327e+00 > ? ? ? ?Energy of MO: ? 1572 ? ?unocc ? 1.826558e-01 ? ?4.970356e+00 > ? ? ? ?Energy of MO: ? 1573 ? ?unocc ? 1.829366e-01 ? ?4.977998e+00 > ? ? ? ?Energy of MO: ? 1574 ? ?unocc ? 1.831294e-01 ? ?4.983244e+00 > ? ? ? ?Energy of MO: ? 1575 ? ?unocc ? 1.831637e-01 ? ?4.984177e+00 > ? ? ? ?Energy of MO: ? 1576 ? ?unocc ? 1.833155e-01 ? ?4.988309e+00 > ? ? ? ?Energy of MO: ? 1577 ? ?unocc ? 1.838109e-01 ? ?5.001789e+00 > ? ? ? ?Energy of MO: ? 1578 ? ?unocc ? 1.842012e-01 ? ?5.012409e+00 > ? ? ? ?Energy of MO: ? 1579 ? ?unocc ? 1.854224e-01 ? ?5.045642e+00 > ? ? ? ?Energy of MO: ? 1580 ? ?unocc ? 1.856696e-01 ? ?5.052367e+00 > ? ? ? ?Energy of MO: ? 1581 ? ?unocc ? 1.856828e-01 ? ?5.052726e+00 > ? ? ? ?Energy of MO: ? 1582 ? ?unocc ? 1.861130e-01 ? ?5.064433e+00 > ? ? ? ?Energy of MO: ? 1583 ? ?unocc ? 1.862443e-01 ? ?5.068006e+00 > ? ? ? ?Energy of MO: ? 1584 ? ?unocc ? 1.864748e-01 ? ?5.074278e+00 > ? ? ? ?Energy of MO: ? 1585 ? ?unocc ? 1.865078e-01 ? ?5.075177e+00 > ? ? ? ?Energy of MO: ? 1586 ? ?unocc ? 1.871754e-01 ? ?5.093343e+00 > ? ? ? ?Energy of MO: ? 1587 ? ?unocc ? 1.876597e-01 ? ?5.106522e+00 > ? ? ? ?Energy of MO: ? 1588 ? ?unocc ? 1.877638e-01 ? ?5.109354e+00 > ? ? ? ?Energy of MO: ? 1589 ? ?unocc ? 1.883475e-01 ? ?5.125238e+00 > ? ? ? ?Energy of MO: ? 1590 ? ?unocc ? 1.884349e-01 ? ?5.127616e+00 > ? ? ? ?Energy of MO: ? 1591 ? ?unocc ? 1.889156e-01 ? ?5.140696e+00 > ? ? ? ?Energy of MO: ? 1592 ? ?unocc ? 1.894442e-01 ? ?5.155081e+00 > ? ? ? ?Energy of MO: ? 1593 ? ?unocc ? 1.894756e-01 ? ?5.155934e+00 > ? ? ? ?Energy of MO: ? 1594 ? ?unocc ? 1.895648e-01 ? ?5.158361e+00 > ? ? ? ?Energy of MO: ? 1595 ? ?unocc ? 1.898818e-01 ? ?5.166989e+00 > ? ? ? ?Energy of MO: ? 1596 ? ?unocc ? 1.899984e-01 ? ?5.170161e+00 > ? ? ? ?Energy of MO: ? 1597 ? ?unocc ? 1.902516e-01 ? ?5.177050e+00 > ? ? ? ?Energy of MO: ? 1598 ? ?unocc ? 1.905596e-01 ? ?5.185432e+00 > ? ? ? ?Energy of MO: ? 1599 ? ?unocc ? 1.910861e-01 ? ?5.199760e+00 > ? ? ? ?Energy of MO: ? 1600 ? ?unocc ? 1.911568e-01 ? ?5.201683e+00 > ? ? ? ?Energy of MO: ? 1601 ? ?unocc ? 1.913317e-01 ? ?5.206442e+00 > ? ? ? ?Energy of MO: ? 1602 ? ?unocc ? 1.914431e-01 ? ?5.209474e+00 > ? ? ? ?Energy of MO: ? 1603 ? ?unocc ? 1.922723e-01 ? ?5.232037e+00 > ? ? ? ?Energy of MO: ? 1604 ? ?unocc ? 1.924841e-01 ? ?5.237802e+00 > ? ? ? ?Energy of MO: ? 1605 ? ?unocc ? 1.928026e-01 ? ?5.246467e+00 > ? ? ? ?Energy of MO: ? 1606 ? ?unocc ? 1.928695e-01 ? ?5.248290e+00 > ? ? ? ?Energy of MO: ? 1607 ? ?unocc ? 1.928921e-01 ? ?5.248903e+00 > ? ? ? ?Energy of MO: ? 1608 ? ?unocc ? 1.929507e-01 ? ?5.250499e+00 > ? ? ? ?Energy of MO: ? 1609 ? ?unocc ? 1.929594e-01 ? ?5.250734e+00 > ? ? ? ?Energy of MO: ? 1610 ? ?unocc ? 1.935049e-01 ? ?5.265579e+00 > ? ? ? ?Energy of MO: ? 1611 ? ?unocc ? 1.936279e-01 ? ?5.268926e+00 > ? ? ? ?Energy of MO: ? 1612 ? ?unocc ? 1.941726e-01 ? ?5.283748e+00 > ? ? ? ?Energy of MO: ? 1613 ? ?unocc ? 1.942439e-01 ? ?5.285687e+00 > ? ? ? ?Energy of MO: ? 1614 ? ?unocc ? 1.945650e-01 ? ?5.294427e+00 > ? ? ? ?Energy of MO: ? 1615 ? ?unocc ? 1.946807e-01 ? ?5.297573e+00 > ? ? ? ?Energy of MO: ? 1616 ? ?unocc ? 1.947263e-01 ? ?5.298813e+00 > ? ? ? ?Energy of MO: ? 1617 ? ?unocc ? 1.949672e-01 ? ?5.305369e+00 > ? ? ? ?Energy of MO: ? 1618 ? ?unocc ? 1.951937e-01 ? ?5.311533e+00 > ? ? ? ?Energy of MO: ? 1619 ? ?unocc ? 1.955441e-01 ? ?5.321068e+00 > ? ? ? ?Energy of MO: ? 1620 ? ?unocc ? 1.955587e-01 ? ?5.321466e+00 > ? ? ? ?Energy of MO: ? 1621 ? ?unocc ? 1.959568e-01 ? ?5.332299e+00 > ? ? ? ?Energy of MO: ? 1622 ? ?unocc ? 1.967655e-01 ? ?5.354305e+00 > ? ? ? ?Energy of MO: ? 1623 ? ?unocc ? 1.968777e-01 ? ?5.357358e+00 > ? ? ? ?Energy of MO: ? 1624 ? ?unocc ? 1.972723e-01 ? ?5.368094e+00 > ? ? ? ?Energy of MO: ? 1625 ? ?unocc ? 1.973431e-01 ? ?5.370021e+00 > ? ? ? ?Energy of MO: ? 1626 ? ?unocc ? 1.981362e-01 ? ?5.391605e+00 > ? ? ? ?Energy of MO: ? 1627 ? ?unocc ? 1.981492e-01 ? ?5.391957e+00 > ? ? ? ?Energy of MO: ? 1628 ? ?unocc ? 1.982260e-01 ? ?5.394046e+00 > ? ? ? ?Energy of MO: ? 1629 ? ?unocc ? 1.983561e-01 ? ?5.397588e+00 > ? ? ? ?Energy of MO: ? 1630 ? ?unocc ? 1.988527e-01 ? ?5.411099e+00 > ? ? ? ?Energy of MO: ? 1631 ? ?unocc ? 1.990037e-01 ? ?5.415210e+00 > ? ? ? ?Energy of MO: ? 1632 ? ?unocc ? 1.996973e-01 ? ?5.434082e+00 > ? ? ? ?Energy of MO: ? 1633 ? ?unocc ? 1.997121e-01 ? ?5.434487e+00 > ? ? ? ?Energy of MO: ? 1634 ? ?unocc ? 1.997223e-01 ? ?5.434763e+00 > ? ? ? ?Energy of MO: ? 1635 ? ?unocc ? 1.997585e-01 ? ?5.435749e+00 > ? ? ? ?Energy of MO: ? 1636 ? ?unocc ? 1.998698e-01 ? ?5.438776e+00 > ? ? ? ?Energy of MO: ? 1637 ? ?unocc ? 2.000078e-01 ? ?5.442533e+00 > ? ? ? ?Energy of MO: ? 1638 ? ?unocc ? 2.006219e-01 ? ?5.459243e+00 > ? ? ? ?Energy of MO: ? 1639 ? ?unocc ? 2.010057e-01 ? ?5.469688e+00 > ? ? ? ?Energy of MO: ? 1640 ? ?unocc ? 2.012874e-01 ? ?5.477352e+00 > ? ? ? ?Energy of MO: ? 1641 ? ?unocc ? 2.014371e-01 ? ?5.481427e+00 > ? ? ? ?Energy of MO: ? 1642 ? ?unocc ? 2.015246e-01 ? ?5.483808e+00 > ? ? ? ?Energy of MO: ? 1643 ? ?unocc ? 2.017434e-01 ? ?5.489761e+00 > ? ? ? ?Energy of MO: ? 1644 ? ?unocc ? 2.018501e-01 ? ?5.492665e+00 > ? ? ? ?Energy of MO: ? 1645 ? ?unocc ? 2.020036e-01 ? ?5.496842e+00 > ? ? ? ?Energy of MO: ? 1646 ? ?unocc ? 2.020546e-01 ? ?5.498230e+00 > ? ? ? ?Energy of MO: ? 1647 ? ?unocc ? 2.021307e-01 ? ?5.500300e+00 > ? ? ? ?Energy of MO: ? 1648 ? ?unocc ? 2.021982e-01 ? ?5.502137e+00 > ? ? ? ?Energy of MO: ? 1649 ? ?unocc ? 2.022710e-01 ? ?5.504119e+00 > ? ? ? ?Energy of MO: ? 1650 ? ?unocc ? 2.028278e-01 ? ?5.519268e+00 > ? ? ? ?Energy of MO: ? 1651 ? ?unocc ? 2.031036e-01 ? ?5.526774e+00 > ? ? ? ?Energy of MO: ? 1652 ? ?unocc ? 2.032242e-01 ? ?5.530055e+00 > ? ? ? ?Energy of MO: ? 1653 ? ?unocc ? 2.033225e-01 ? ?5.532732e+00 > ? ? ? ?Energy of MO: ? 1654 ? ?unocc ? 2.041739e-01 ? ?5.555899e+00 > ? ? ? ?Energy of MO: ? 1655 ? ?unocc ? 2.042953e-01 ? ?5.559203e+00 > ? ? ? ?Energy of MO: ? 1656 ? ?unocc ? 2.045629e-01 ? ?5.566483e+00 > ? ? ? ?Energy of MO: ? 1657 ? ?unocc ? 2.047096e-01 ? ?5.570476e+00 > ? ? ? ?Energy of MO: ? 1658 ? ?unocc ? 2.047999e-01 ? ?5.572935e+00 > ? ? ? ?Energy of MO: ? 1659 ? ?unocc ? 2.048550e-01 ? ?5.574433e+00 > ? ? ? ?Energy of MO: ? 1660 ? ?unocc ? 2.052442e-01 ? ?5.585024e+00 > ? ? ? ?Energy of MO: ? 1661 ? ?unocc ? 2.053416e-01 ? ?5.587674e+00 > ? ? ? ?Energy of MO: ? 1662 ? ?unocc ? 2.069416e-01 ? ?5.631214e+00 > ? ? ? ?Energy of MO: ? 1663 ? ?unocc ? 2.069823e-01 ? ?5.632320e+00 > ? ? ? ?Energy of MO: ? 1664 ? ?unocc ? 2.071179e-01 ? ?5.636009e+00 > ? ? ? ?Energy of MO: ? 1665 ? ?unocc ? 2.072045e-01 ? ?5.638367e+00 > ? ? ? ?Energy of MO: ? 1666 ? ?unocc ? 2.082901e-01 ? ?5.667906e+00 > ? ? ? ?Energy of MO: ? 1667 ? ?unocc ? 2.083075e-01 ? ?5.668380e+00 > ? ? ? ?Energy of MO: ? 1668 ? ?unocc ? 2.084755e-01 ? ?5.672952e+00 > ? ? ? ?Energy of MO: ? 1669 ? ?unocc ? 2.085091e-01 ? ?5.673866e+00 > ? ? ? ?Energy of MO: ? 1670 ? ?unocc ? 2.086846e-01 ? ?5.678642e+00 > ? ? ? ?Energy of MO: ? 1671 ? ?unocc ? 2.087721e-01 ? ?5.681024e+00 > ? ? ? ?Energy of MO: ? 1672 ? ?unocc ? 2.105697e-01 ? ?5.729938e+00 > ? ? ? ?Energy of MO: ? 1673 ? ?unocc ? 2.106073e-01 ? ?5.730961e+00 > ? ? ? ?Energy of MO: ? 1674 ? ?unocc ? 2.106435e-01 ? ?5.731947e+00 > ? ? ? ?Energy of MO: ? 1675 ? ?unocc ? 2.107282e-01 ? ?5.734251e+00 > ? ? ? ?Energy of MO: ? 1676 ? ?unocc ? 2.109143e-01 ? ?5.739317e+00 > ? ? ? ?Energy of MO: ? 1677 ? ?unocc ? 2.110248e-01 ? ?5.742322e+00 > ? ? ? ?Energy of MO: ? 1678 ? ?unocc ? 2.112531e-01 ? ?5.748535e+00 > ? ? ? ?Energy of MO: ? 1679 ? ?unocc ? 2.114073e-01 ? ?5.752732e+00 > ? ? ? ?Energy of MO: ? 1680 ? ?unocc ? 2.120325e-01 ? ?5.769744e+00 > ? ? ? ?Energy of MO: ? 1681 ? ?unocc ? 2.120725e-01 ? ?5.770831e+00 > ? ? ? ?Energy of MO: ? 1682 ? ?unocc ? 2.129641e-01 ? ?5.795096e+00 > ? ? ? ?Energy of MO: ? 1683 ? ?unocc ? 2.129814e-01 ? ?5.795565e+00 > ? ? ? ?Energy of MO: ? 1684 ? ?unocc ? 2.138380e-01 ? ?5.818876e+00 > ? ? ? ?Energy of MO: ? 1685 ? ?unocc ? 2.138995e-01 ? ?5.820548e+00 > ? ? ? ?Energy of MO: ? 1686 ? ?unocc ? 2.150433e-01 ? ?5.851674e+00 > ? ? ? ?Energy of MO: ? 1687 ? ?unocc ? 2.150721e-01 ? ?5.852458e+00 > ? ? ? ?Energy of MO: ? 1688 ? ?unocc ? 2.152775e-01 ? ?5.858046e+00 > ? ? ? ?Energy of MO: ? 1689 ? ?unocc ? 2.153016e-01 ? ?5.858701e+00 > ? ? ? ?Energy of MO: ? 1690 ? ?unocc ? 2.153968e-01 ? ?5.861292e+00 > ? ? ? ?Energy of MO: ? 1691 ? ?unocc ? 2.154074e-01 ? ?5.861581e+00 > ? ? ? ?Energy of MO: ? 1692 ? ?unocc ? 2.163813e-01 ? ?5.888083e+00 > ? ? ? ?Energy of MO: ? 1693 ? ?unocc ? 2.164525e-01 ? ?5.890020e+00 > ? ? ? ?Energy of MO: ? 1694 ? ?unocc ? 2.177238e-01 ? ?5.924614e+00 > ? ? ? ?Energy of MO: ? 1695 ? ?unocc ? 2.178077e-01 ? ?5.926897e+00 > ? ? ? ?Energy of MO: ? 1696 ? ?unocc ? 2.181317e-01 ? ?5.935714e+00 > ? ? ? ?Energy of MO: ? 1697 ? ?unocc ? 2.182612e-01 ? ?5.939237e+00 > ? ? ? ?Energy of MO: ? 1698 ? ?unocc ? 2.195196e-01 ? ?5.973481e+00 > ? ? ? ?Energy of MO: ? 1699 ? ?unocc ? 2.195764e-01 ? ?5.975026e+00 > ? ? ? ?Energy of MO: ? 1700 ? ?unocc ? 2.201906e-01 ? ?5.991739e+00 > ? ? ? ?Energy of MO: ? 1701 ? ?unocc ? 2.202644e-01 ? ?5.993747e+00 > ? ? ? ?Energy of MO: ? 1702 ? ?unocc ? 2.203733e-01 ? ?5.996712e+00 > ? ? ? ?Energy of MO: ? 1703 ? ?unocc ? 2.204484e-01 ? ?5.998754e+00 > ? ? ? ?Energy of MO: ? 1704 ? ?unocc ? 2.219157e-01 ? ?6.038683e+00 > ? ? ? ?Energy of MO: ? 1705 ? ?unocc ? 2.219816e-01 ? ?6.040475e+00 > ? ? ? ?Energy of MO: ? 1706 ? ?unocc ? 2.220199e-01 ? ?6.041516e+00 > ? ? ? ?Energy of MO: ? 1707 ? ?unocc ? 2.220662e-01 ? ?6.042778e+00 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Electronic energy(SCF): -1.862949e+03 ? -5.069384e+04 > ? ? ? ?Note that this electronic energy includs core-repulsions and vdW correction. > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Core repulsion energy: ?7.420225e+04 ? ?2.019162e+06 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Empirical van der Waals correction: ? ? -1.087222e+00 ? -2.958505e+01 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ?magnitude[a.u.] ?| ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Total Dipole moment(SCF): ? ? ? 2.259967e+02 ? ?1.013998e+00 ? ?-2.086799e-02 ? 2.259990e+02 ? ? ? ? ? ?5.744265e+02 ? ?2.577327e+00 ? ?-5.304115e-02 ? 5.744323e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Electronic Dipole moment(SCF): ?4.286211e+02 ? ?2.362385e+00 ? ?-2.255274e-02 ? 4.286277e+02 ? ? ? ? ? ?1.089447e+03 ? ?6.004584e+00 ? ?-5.732335e-02 ? 1.089463e+03 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Core Dipole moment: ? ? ? ? ? ? -2.026244e+02 ? -1.348386e+00 ? 1.684748e-03 ? ?2.026289e+02 ? ? ? ? ? ?-5.150200e+02 ? -3.427257e+00 ? 4.282202e-03 ? ?5.150314e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > ? ? ? ?Mulliken charge: ? ? ? ?0 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.220178e-02 > ? ? ? ?Mulliken charge: ? ? ? ?1 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.053722e-02 > ? ? ? ?Mulliken charge: ? ? ? ?2 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.396728e-02 > ? ? ? ?Mulliken charge: ? ? ? ?3 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.569979e-02 > ? ? ? ?Mulliken charge: ? ? ? ?4 ? ? ? C ? ? ? 4.000000e+00 ? ?-3.291822e-03 > ? ? ? ?Mulliken charge: ? ? ? ?5 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.349599e-02 > ? ? ? ?Mulliken charge: ? ? ? ?6 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.044582e-02 > ? ? ? ?Mulliken charge: ? ? ? ?7 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.393658e-02 > ? ? ? ?Mulliken charge: ? ? ? ?8 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.424239e-02 > ? ? ? ?Mulliken charge: ? ? ? ?9 ? ? ? C ? ? ? 4.000000e+00 ? ?-5.870768e-03 > ? ? ? ?Mulliken charge: ? ? ? ?10 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.338331e-02 > ? ? ? ?Mulliken charge: ? ? ? ?11 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.386505e-03 > ? ? ? ?Mulliken charge: ? ? ? ?12 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.307748e-03 > ? ? ? ?Mulliken charge: ? ? ? ?13 ? ? ?C ? ? ? 4.000000e+00 ? ?3.951603e-04 > ? ? ? ?Mulliken charge: ? ? ? ?14 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.988176e-03 > ? ? ? ?Mulliken charge: ? ? ? ?15 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.062939e-02 > ? ? ? ?Mulliken charge: ? ? ? ?16 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.387804e-02 > ? ? ? ?Mulliken charge: ? ? ? ?17 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.385402e-02 > ? ? ? ?Mulliken charge: ? ? ? ?18 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.499505e-03 > ? ? ? ?Mulliken charge: ? ? ? ?19 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.280317e-02 > ? ? ? ?Mulliken charge: ? ? ? ?20 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.371532e-03 > ? ? ? ?Mulliken charge: ? ? ? ?21 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.531948e-03 > ? ? ? ?Mulliken charge: ? ? ? ?22 ? ? ?C ? ? ? 4.000000e+00 ? ?6.297383e-04 > ? ? ? ?Mulliken charge: ? ? ? ?23 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.372157e-03 > ? ? ? ?Mulliken charge: ? ? ? ?24 ? ? ?C ? ? ? 4.000000e+00 ? ?5.694237e-03 > ? ? ? ?Mulliken charge: ? ? ? ?25 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.077736e-03 > ? ? ? ?Mulliken charge: ? ? ? ?26 ? ? ?C ? ? ? 4.000000e+00 ? ?3.067932e-03 > ? ? ? ?Mulliken charge: ? ? ? ?27 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.073426e-03 > ? ? ? ?Mulliken charge: ? ? ? ?28 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.315532e-02 > ? ? ? ?Mulliken charge: ? ? ? ?29 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.261880e-02 > ? ? ? ?Mulliken charge: ? ? ? ?30 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.507288e-02 > ? ? ? ?Mulliken charge: ? ? ? ?31 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.099021e-03 > ? ? ? ?Mulliken charge: ? ? ? ?32 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.429369e-02 > ? ? ? ?Mulliken charge: ? ? ? ?33 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.830227e-03 > ? ? ? ?Mulliken charge: ? ? ? ?34 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.955441e-03 > ? ? ? ?Mulliken charge: ? ? ? ?35 ? ? ?C ? ? ? 4.000000e+00 ? ?4.036366e-04 > ? ? ? ?Mulliken charge: ? ? ? ?36 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.981363e-03 > ? ? ? ?Mulliken charge: ? ? ? ?37 ? ? ?C ? ? ? 4.000000e+00 ? ?4.974436e-03 > ? ? ? ?Mulliken charge: ? ? ? ?38 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.019924e-03 > ? ? ? ?Mulliken charge: ? ? ? ?39 ? ? ?C ? ? ? 4.000000e+00 ? ?1.871591e-03 > ? ? ? ?Mulliken charge: ? ? ? ?40 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.664285e-03 > ? ? ? ?Mulliken charge: ? ? ? ?41 ? ? ?C ? ? ? 4.000000e+00 ? ?1.089768e-03 > ? ? ? ?Mulliken charge: ? ? ? ?42 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.279640e-03 > ? ? ? ?Mulliken charge: ? ? ? ?43 ? ? ?C ? ? ? 4.000000e+00 ? ?3.082717e-03 > ? ? ? ?Mulliken charge: ? ? ? ?44 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.836648e-03 > ? ? ? ?Mulliken charge: ? ? ? ?45 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.473128e-02 > ? ? ? ?Mulliken charge: ? ? ? ?46 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.607187e-02 > ? ? ? ?Mulliken charge: ? ? ? ?47 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.358816e-02 > ? ? ? ?Mulliken charge: ? ? ? ?48 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.430712e-03 > ? ? ? ?Mulliken charge: ? ? ? ?49 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.443925e-02 > ? ? ? ?Mulliken charge: ? ? ? ?50 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.741538e-03 > ? ? ? ?Mulliken charge: ? ? ? ?51 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.046802e-03 > ? ? ? ?Mulliken charge: ? ? ? ?52 ? ? ?C ? ? ? 4.000000e+00 ? ?3.233702e-04 > ? ? ? ?Mulliken charge: ? ? ? ?53 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.499472e-03 > ? ? ? ?Mulliken charge: ? ? ? ?54 ? ? ?C ? ? ? 4.000000e+00 ? ?6.685032e-03 > ? ? ? ?Mulliken charge: ? ? ? ?55 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.984965e-03 > ? ? ? ?Mulliken charge: ? ? ? ?56 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.560283e-04 > ? ? ? ?Mulliken charge: ? ? ? ?57 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.000694e-03 > ? ? ? ?Mulliken charge: ? ? ? ?58 ? ? ?C ? ? ? 4.000000e+00 ? ?8.755619e-04 > ? ? ? ?Mulliken charge: ? ? ? ?59 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.046102e-03 > ? ? ? ?Mulliken charge: ? ? ? ?60 ? ? ?C ? ? ? 4.000000e+00 ? ?2.929296e-03 > ? ? ? ?Mulliken charge: ? ? ? ?61 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.020703e-03 > ? ? ? ?Mulliken charge: ? ? ? ?62 ? ? ?C ? ? ? 4.000000e+00 ? ?2.224749e-03 > ? ? ? ?Mulliken charge: ? ? ? ?63 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.421333e-03 > ? ? ? ?Mulliken charge: ? ? ? ?64 ? ? ?C ? ? ? 4.000000e+00 ? ?1.100006e-03 > ? ? ? ?Mulliken charge: ? ? ? ?65 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.680704e-03 > ? ? ? ?Mulliken charge: ? ? ? ?66 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.668369e-03 > ? ? ? ?Mulliken charge: ? ? ? ?67 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.358991e-03 > ? ? ? ?Mulliken charge: ? ? ? ?68 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.694599e-03 > ? ? ? ?Mulliken charge: ? ? ? ?69 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.505327e-03 > ? ? ? ?Mulliken charge: ? ? ? ?70 ? ? ?C ? ? ? 4.000000e+00 ? ?3.805523e-03 > ? ? ? ?Mulliken charge: ? ? ? ?71 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.320189e-03 > ? ? ? ?Mulliken charge: ? ? ? ?72 ? ? ?C ? ? ? 4.000000e+00 ? ?4.880775e-03 > ? ? ? ?Mulliken charge: ? ? ? ?73 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.383175e-03 > ? ? ? ?Mulliken charge: ? ? ? ?74 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.405364e-03 > ? ? ? ?Mulliken charge: ? ? ? ?75 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.185760e-03 > ? ? ? ?Mulliken charge: ? ? ? ?76 ? ? ?C ? ? ? 4.000000e+00 ? ?7.139061e-03 > ? ? ? ?Mulliken charge: ? ? ? ?77 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.887832e-03 > ? ? ? ?Mulliken charge: ? ? ? ?78 ? ? ?C ? ? ? 4.000000e+00 ? ?5.254330e-04 > ? ? ? ?Mulliken charge: ? ? ? ?79 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.712780e-03 > ? ? ? ?Mulliken charge: ? ? ? ?80 ? ? ?C ? ? ? 4.000000e+00 ? ?1.155406e-03 > ? ? ? ?Mulliken charge: ? ? ? ?81 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.683620e-03 > ? ? ? ?Mulliken charge: ? ? ? ?82 ? ? ?C ? ? ? 4.000000e+00 ? ?6.390103e-04 > ? ? ? ?Mulliken charge: ? ? ? ?83 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.656545e-03 > ? ? ? ?Mulliken charge: ? ? ? ?84 ? ? ?C ? ? ? 4.000000e+00 ? ?1.622995e-03 > ? ? ? ?Mulliken charge: ? ? ? ?85 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.933523e-03 > ? ? ? ?Mulliken charge: ? ? ? ?86 ? ? ?C ? ? ? 4.000000e+00 ? ?1.578082e-03 > ? ? ? ?Mulliken charge: ? ? ? ?87 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.996304e-03 > ? ? ? ?Mulliken charge: ? ? ? ?88 ? ? ?C ? ? ? 4.000000e+00 ? ?5.270422e-03 > ? ? ? ?Mulliken charge: ? ? ? ?89 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.971479e-03 > ? ? ? ?Mulliken charge: ? ? ? ?90 ? ? ?C ? ? ? 4.000000e+00 ? ?4.717674e-03 > ? ? ? ?Mulliken charge: ? ? ? ?91 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.347710e-03 > ? ? ? ?Mulliken charge: ? ? ? ?92 ? ? ?C ? ? ? 4.000000e+00 ? ?1.053011e-03 > ? ? ? ?Mulliken charge: ? ? ? ?93 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.819594e-03 > ? ? ? ?Mulliken charge: ? ? ? ?94 ? ? ?C ? ? ? 4.000000e+00 ? ?1.538788e-03 > ? ? ? ?Mulliken charge: ? ? ? ?95 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.977929e-03 > ? ? ? ?Mulliken charge: ? ? ? ?96 ? ? ?C ? ? ? 4.000000e+00 ? ?3.514870e-03 > ? ? ? ?Mulliken charge: ? ? ? ?97 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.222842e-03 > ? ? ? ?Mulliken charge: ? ? ? ?98 ? ? ?C ? ? ? 4.000000e+00 ? ?4.387979e-03 > ? ? ? ?Mulliken charge: ? ? ? ?99 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.626413e-03 > ? ? ? ?Mulliken charge: ? ? ? ?100 ? ? C ? ? ? 4.000000e+00 ? ?2.631736e-03 > ? ? ? ?Mulliken charge: ? ? ? ?101 ? ? C ? ? ? 4.000000e+00 ? ?2.624285e-03 > ? ? ? ?Mulliken charge: ? ? ? ?102 ? ? C ? ? ? 4.000000e+00 ? ?-1.424625e-03 > ? ? ? ?Mulliken charge: ? ? ? ?103 ? ? C ? ? ? 4.000000e+00 ? ?-3.713843e-03 > ? ? ? ?Mulliken charge: ? ? ? ?104 ? ? C ? ? ? 4.000000e+00 ? ?7.458997e-04 > ? ? ? ?Mulliken charge: ? ? ? ?105 ? ? C ? ? ? 4.000000e+00 ? ?-2.476261e-03 > ? ? ? ?Mulliken charge: ? ? ? ?106 ? ? C ? ? ? 4.000000e+00 ? ?3.719823e-04 > ? ? ? ?Mulliken charge: ? ? ? ?107 ? ? C ? ? ? 4.000000e+00 ? ?-1.842557e-03 > ? ? ? ?Mulliken charge: ? ? ? ?108 ? ? C ? ? ? 4.000000e+00 ? ?5.798659e-04 > ? ? ? ?Mulliken charge: ? ? ? ?109 ? ? C ? ? ? 4.000000e+00 ? ?-1.158859e-03 > ? ? ? ?Mulliken charge: ? ? ? ?110 ? ? C ? ? ? 4.000000e+00 ? ?1.217193e-03 > ? ? ? ?Mulliken charge: ? ? ? ?111 ? ? C ? ? ? 4.000000e+00 ? ?-3.689494e-03 > ? ? ? ?Mulliken charge: ? ? ? ?112 ? ? C ? ? ? 4.000000e+00 ? ?2.844499e-03 > ? ? ? ?Mulliken charge: ? ? ? ?113 ? ? C ? ? ? 4.000000e+00 ? ?-2.777877e-03 > ? ? ? ?Mulliken charge: ? ? ? ?114 ? ? C ? ? ? 4.000000e+00 ? ?2.724308e-03 > ? ? ? ?Mulliken charge: ? ? ? ?115 ? ? C ? ? ? 4.000000e+00 ? ?-3.169743e-03 > ? ? ? ?Mulliken charge: ? ? ? ?116 ? ? C ? ? ? 4.000000e+00 ? ?3.754146e-04 > ? ? ? ?Mulliken charge: ? ? ? ?117 ? ? C ? ? ? 4.000000e+00 ? ?-4.686164e-03 > ? ? ? ?Mulliken charge: ? ? ? ?118 ? ? C ? ? ? 4.000000e+00 ? ?-1.837479e-05 > ? ? ? ?Mulliken charge: ? ? ? ?119 ? ? C ? ? ? 4.000000e+00 ? ?-1.482152e-03 > ? ? ? ?Mulliken charge: ? ? ? ?120 ? ? C ? ? ? 4.000000e+00 ? ?8.447643e-03 > ? ? ? ?Mulliken charge: ? ? ? ?121 ? ? C ? ? ? 4.000000e+00 ? ?-3.189394e-03 > ? ? ? ?Mulliken charge: ? ? ? ?122 ? ? C ? ? ? 4.000000e+00 ? ?3.067373e-03 > ? ? ? ?Mulliken charge: ? ? ? ?123 ? ? C ? ? ? 4.000000e+00 ? ?-3.590118e-04 > ? ? ? ?Mulliken charge: ? ? ? ?124 ? ? C ? ? ? 4.000000e+00 ? ?-1.479153e-03 > ? ? ? ?Mulliken charge: ? ? ? ?125 ? ? C ? ? ? 4.000000e+00 ? ?2.990743e-04 > ? ? ? ?Mulliken charge: ? ? ? ?126 ? ? C ? ? ? 4.000000e+00 ? ?2.316332e-04 > ? ? ? ?Mulliken charge: ? ? ? ?127 ? ? C ? ? ? 4.000000e+00 ? ?-2.331415e-03 > ? ? ? ?Mulliken charge: ? ? ? ?128 ? ? C ? ? ? 4.000000e+00 ? ?-4.755373e-04 > ? ? ? ?Mulliken charge: ? ? ? ?129 ? ? C ? ? ? 4.000000e+00 ? ?-1.272801e-03 > ? ? ? ?Mulliken charge: ? ? ? ?130 ? ? C ? ? ? 4.000000e+00 ? ?-8.928226e-05 > ? ? ? ?Mulliken charge: ? ? ? ?131 ? ? C ? ? ? 4.000000e+00 ? ?-7.426845e-04 > ? ? ? ?Mulliken charge: ? ? ? ?132 ? ? C ? ? ? 4.000000e+00 ? ?2.660800e-03 > ? ? ? ?Mulliken charge: ? ? ? ?133 ? ? C ? ? ? 4.000000e+00 ? ?-3.420110e-03 > ? ? ? ?Mulliken charge: ? ? ? ?134 ? ? C ? ? ? 4.000000e+00 ? ?1.130770e-03 > ? ? ? ?Mulliken charge: ? ? ? ?135 ? ? C ? ? ? 4.000000e+00 ? ?-2.835123e-03 > ? ? ? ?Mulliken charge: ? ? ? ?136 ? ? C ? ? ? 4.000000e+00 ? ?1.228182e-03 > ? ? ? ?Mulliken charge: ? ? ? ?137 ? ? C ? ? ? 4.000000e+00 ? ?-2.057963e-03 > ? ? ? ?Mulliken charge: ? ? ? ?138 ? ? C ? ? ? 4.000000e+00 ? ?1.348035e-03 > ? ? ? ?Mulliken charge: ? ? ? ?139 ? ? C ? ? ? 4.000000e+00 ? ?-2.435409e-03 > ? ? ? ?Mulliken charge: ? ? ? ?140 ? ? C ? ? ? 4.000000e+00 ? ?4.427472e-04 > ? ? ? ?Mulliken charge: ? ? ? ?141 ? ? C ? ? ? 4.000000e+00 ? ?-3.137906e-03 > ? ? ? ?Mulliken charge: ? ? ? ?142 ? ? C ? ? ? 4.000000e+00 ? ?-3.214749e-04 > ? ? ? ?Mulliken charge: ? ? ? ?143 ? ? C ? ? ? 4.000000e+00 ? ?-3.389571e-03 > ? ? ? ?Mulliken charge: ? ? ? ?144 ? ? C ? ? ? 4.000000e+00 ? ?3.182935e-03 > ? ? ? ?Mulliken charge: ? ? ? ?145 ? ? C ? ? ? 4.000000e+00 ? ?3.636406e-03 > ? ? ? ?Mulliken charge: ? ? ? ?146 ? ? C ? ? ? 4.000000e+00 ? ?9.183735e-04 > ? ? ? ?Mulliken charge: ? ? ? ?147 ? ? C ? ? ? 4.000000e+00 ? ?4.068860e-03 > ? ? ? ?Mulliken charge: ? ? ? ?148 ? ? C ? ? ? 4.000000e+00 ? ?-1.345128e-03 > ? ? ? ?Mulliken charge: ? ? ? ?149 ? ? C ? ? ? 4.000000e+00 ? ?-1.317184e-03 > ? ? ? ?Mulliken charge: ? ? ? ?150 ? ? C ? ? ? 4.000000e+00 ? ?-1.995606e-03 > ? ? ? ?Mulliken charge: ? ? ? ?151 ? ? C ? ? ? 4.000000e+00 ? ?-1.218524e-03 > ? ? ? ?Mulliken charge: ? ? ? ?152 ? ? C ? ? ? 4.000000e+00 ? ?-1.124441e-03 > ? ? ? ?Mulliken charge: ? ? ? ?153 ? ? C ? ? ? 4.000000e+00 ? ?-8.038234e-04 > ? ? ? ?Mulliken charge: ? ? ? ?154 ? ? C ? ? ? 4.000000e+00 ? ?1.603201e-03 > ? ? ? ?Mulliken charge: ? ? ? ?155 ? ? C ? ? ? 4.000000e+00 ? ?-1.909446e-03 > ? ? ? ?Mulliken charge: ? ? ? ?156 ? ? C ? ? ? 4.000000e+00 ? ?1.637312e-03 > ? ? ? ?Mulliken charge: ? ? ? ?157 ? ? C ? ? ? 4.000000e+00 ? ?-1.946097e-03 > ? ? ? ?Mulliken charge: ? ? ? ?158 ? ? C ? ? ? 4.000000e+00 ? ?8.034492e-04 > ? ? ? ?Mulliken charge: ? ? ? ?159 ? ? C ? ? ? 4.000000e+00 ? ?-1.997009e-03 > ? ? ? ?Mulliken charge: ? ? ? ?160 ? ? C ? ? ? 4.000000e+00 ? ?5.522803e-04 > ? ? ? ?Mulliken charge: ? ? ? ?161 ? ? C ? ? ? 4.000000e+00 ? ?-1.581591e-03 > ? ? ? ?Mulliken charge: ? ? ? ?162 ? ? C ? ? ? 4.000000e+00 ? ?4.705314e-04 > ? ? ? ?Mulliken charge: ? ? ? ?163 ? ? C ? ? ? 4.000000e+00 ? ?-1.333416e-03 > ? ? ? ?Mulliken charge: ? ? ? ?164 ? ? C ? ? ? 4.000000e+00 ? ?-1.598357e-03 > ? ? ? ?Mulliken charge: ? ? ? ?165 ? ? C ? ? ? 4.000000e+00 ? ?-1.620888e-03 > ? ? ? ?Mulliken charge: ? ? ? ?166 ? ? C ? ? ? 4.000000e+00 ? ?1.330395e-03 > ? ? ? ?Mulliken charge: ? ? ? ?167 ? ? C ? ? ? 4.000000e+00 ? ?-2.589107e-03 > ? ? ? ?Mulliken charge: ? ? ? ?168 ? ? C ? ? ? 4.000000e+00 ? ?-4.466504e-04 > ? ? ? ?Mulliken charge: ? ? ? ?169 ? ? C ? ? ? 4.000000e+00 ? ?2.682236e-03 > ? ? ? ?Mulliken charge: ? ? ? ?170 ? ? C ? ? ? 4.000000e+00 ? ?-1.331208e-03 > ? ? ? ?Mulliken charge: ? ? ? ?171 ? ? C ? ? ? 4.000000e+00 ? ?2.752209e-03 > ? ? ? ?Mulliken charge: ? ? ? ?172 ? ? C ? ? ? 4.000000e+00 ? ?2.625937e-03 > ? ? ? ?Mulliken charge: ? ? ? ?173 ? ? C ? ? ? 4.000000e+00 ? ?-1.067234e-03 > ? ? ? ?Mulliken charge: ? ? ? ?174 ? ? C ? ? ? 4.000000e+00 ? ?-2.718303e-03 > ? ? ? ?Mulliken charge: ? ? ? ?175 ? ? C ? ? ? 4.000000e+00 ? ?-4.030790e-04 > ? ? ? ?Mulliken charge: ? ? ? ?176 ? ? C ? ? ? 4.000000e+00 ? ?7.465482e-04 > ? ? ? ?Mulliken charge: ? ? ? ?177 ? ? C ? ? ? 4.000000e+00 ? ?-1.777531e-03 > ? ? ? ?Mulliken charge: ? ? ? ?178 ? ? C ? ? ? 4.000000e+00 ? ?5.814278e-04 > ? ? ? ?Mulliken charge: ? ? ? ?179 ? ? C ? ? ? 4.000000e+00 ? ?-1.252863e-03 > ? ? ? ?Mulliken charge: ? ? ? ?180 ? ? C ? ? ? 4.000000e+00 ? ?5.428783e-04 > ? ? ? ?Mulliken charge: ? ? ? ?181 ? ? C ? ? ? 4.000000e+00 ? ?-9.346843e-04 > ? ? ? ?Mulliken charge: ? ? ? ?182 ? ? C ? ? ? 4.000000e+00 ? ?1.567472e-04 > ? ? ? ?Mulliken charge: ? ? ? ?183 ? ? C ? ? ? 4.000000e+00 ? ?-8.998498e-04 > ? ? ? ?Mulliken charge: ? ? ? ?184 ? ? C ? ? ? 4.000000e+00 ? ?-2.900173e-04 > ? ? ? ?Mulliken charge: ? ? ? ?185 ? ? C ? ? ? 4.000000e+00 ? ?-6.947754e-04 > ? ? ? ?Mulliken charge: ? ? ? ?186 ? ? C ? ? ? 4.000000e+00 ? ?-7.559036e-04 > ? ? ? ?Mulliken charge: ? ? ? ?187 ? ? C ? ? ? 4.000000e+00 ? ?-4.545826e-04 > ? ? ? ?Mulliken charge: ? ? ? ?188 ? ? C ? ? ? 4.000000e+00 ? ?-2.241674e-03 > ? ? ? ?Mulliken charge: ? ? ? ?189 ? ? C ? ? ? 4.000000e+00 ? ?-2.198158e-03 > ? ? ? ?Mulliken charge: ? ? ? ?190 ? ? C ? ? ? 4.000000e+00 ? ?-4.918896e-04 > ? ? ? ?Mulliken charge: ? ? ? ?191 ? ? C ? ? ? 4.000000e+00 ? ?4.598699e-03 > ? ? ? ?Mulliken charge: ? ? ? ?192 ? ? C ? ? ? 4.000000e+00 ? ?-4.519261e-04 > ? ? ? ?Mulliken charge: ? ? ? ?193 ? ? C ? ? ? 4.000000e+00 ? ?1.020279e-03 > ? ? ? ?Mulliken charge: ? ? ? ?194 ? ? C ? ? ? 4.000000e+00 ? ?1.045100e-03 > ? ? ? ?Mulliken charge: ? ? ? ?195 ? ? C ? ? ? 4.000000e+00 ? ?-4.582729e-04 > ? ? ? ?Mulliken charge: ? ? ? ?196 ? ? C ? ? ? 4.000000e+00 ? ?-3.103712e-03 > ? ? ? ?Mulliken charge: ? ? ? ?197 ? ? C ? ? ? 4.000000e+00 ? ?4.256677e-03 > ? ? ? ?Mulliken charge: ? ? ? ?198 ? ? C ? ? ? 4.000000e+00 ? ?5.458474e-04 > ? ? ? ?Mulliken charge: ? ? ? ?199 ? ? C ? ? ? 4.000000e+00 ? ?3.441344e-03 > ? ? ? ?Mulliken charge: ? ? ? ?200 ? ? C ? ? ? 4.000000e+00 ? ?-1.987625e-03 > ? ? ? ?Mulliken charge: ? ? ? ?201 ? ? C ? ? ? 4.000000e+00 ? ?-1.331326e-02 > ? ? ? ?Mulliken charge: ? ? ? ?202 ? ? C ? ? ? 4.000000e+00 ? ?5.007586e-04 > ? ? ? ?Mulliken charge: ? ? ? ?203 ? ? C ? ? ? 4.000000e+00 ? ?-8.871614e-04 > ? ? ? ?Mulliken charge: ? ? ? ?204 ? ? C ? ? ? 4.000000e+00 ? ?9.418770e-05 > ? ? ? ?Mulliken charge: ? ? ? ?205 ? ? C ? ? ? 4.000000e+00 ? ?-7.633478e-04 > ? ? ? ?Mulliken charge: ? ? ? ?206 ? ? C ? ? ? 4.000000e+00 ? ?-1.852947e-04 > ? ? ? ?Mulliken charge: ? ? ? ?207 ? ? C ? ? ? 4.000000e+00 ? ?-5.236980e-04 > ? ? ? ?Mulliken charge: ? ? ? ?208 ? ? C ? ? ? 4.000000e+00 ? ?-4.426929e-04 > ? ? ? ?Mulliken charge: ? ? ? ?209 ? ? C ? ? ? 4.000000e+00 ? ?-1.514950e-04 > ? ? ? ?Mulliken charge: ? ? ? ?210 ? ? C ? ? ? 4.000000e+00 ? ?-7.507526e-04 > ? ? ? ?Mulliken charge: ? ? ? ?211 ? ? C ? ? ? 4.000000e+00 ? ?1.468310e-04 > ? ? ? ?Mulliken charge: ? ? ? ?212 ? ? C ? ? ? 4.000000e+00 ? ?-1.144010e-03 > ? ? ? ?Mulliken charge: ? ? ? ?213 ? ? C ? ? ? 4.000000e+00 ? ?5.032053e-04 > ? ? ? ?Mulliken charge: ? ? ? ?214 ? ? C ? ? ? 4.000000e+00 ? ?-2.165066e-03 > ? ? ? ?Mulliken charge: ? ? ? ?215 ? ? C ? ? ? 4.000000e+00 ? ?-1.364395e-04 > ? ? ? ?Mulliken charge: ? ? ? ?216 ? ? C ? ? ? 4.000000e+00 ? ?-2.555188e-03 > ? ? ? ?Mulliken charge: ? ? ? ?217 ? ? C ? ? ? 4.000000e+00 ? ?-1.571841e-03 > ? ? ? ?Mulliken charge: ? ? ? ?218 ? ? C ? ? ? 4.000000e+00 ? ?-2.567881e-03 > ? ? ? ?Mulliken charge: ? ? ? ?219 ? ? C ? ? ? 4.000000e+00 ? ?2.512658e-03 > ? ? ? ?Mulliken charge: ? ? ? ?220 ? ? C ? ? ? 4.000000e+00 ? ?3.050609e-03 > ? ? ? ?Mulliken charge: ? ? ? ?221 ? ? C ? ? ? 4.000000e+00 ? ?1.129243e-03 > ? ? ? ?Mulliken charge: ? ? ? ?222 ? ? C ? ? ? 4.000000e+00 ? ?-2.099365e-03 > ? ? ? ?Mulliken charge: ? ? ? ?223 ? ? C ? ? ? 4.000000e+00 ? ?2.032655e-03 > ? ? ? ?Mulliken charge: ? ? ? ?224 ? ? C ? ? ? 4.000000e+00 ? ?-5.027380e-03 > ? ? ? ?Mulliken charge: ? ? ? ?225 ? ? C ? ? ? 4.000000e+00 ? ?-1.442356e-03 > ? ? ? ?Mulliken charge: ? ? ? ?226 ? ? C ? ? ? 4.000000e+00 ? ?-3.306013e-03 > ? ? ? ?Mulliken charge: ? ? ? ?227 ? ? C ? ? ? 4.000000e+00 ? ?4.130180e-03 > ? ? ? ?Mulliken charge: ? ? ? ?228 ? ? C ? ? ? 4.000000e+00 ? ?-6.800281e-03 > ? ? ? ?Mulliken charge: ? ? ? ?229 ? ? C ? ? ? 4.000000e+00 ? ?-5.243341e-03 > ? ? ? ?Mulliken charge: ? ? ? ?230 ? ? C ? ? ? 4.000000e+00 ? ?-3.460923e-02 > ? ? ? ?Mulliken charge: ? ? ? ?231 ? ? C ? ? ? 4.000000e+00 ? ?-2.631667e-04 > ? ? ? ?Mulliken charge: ? ? ? ?232 ? ? C ? ? ? 4.000000e+00 ? ?-4.361070e-04 > ? ? ? ?Mulliken charge: ? ? ? ?233 ? ? C ? ? ? 4.000000e+00 ? ?-5.707795e-04 > ? ? ? ?Mulliken charge: ? ? ? ?234 ? ? C ? ? ? 4.000000e+00 ? ?-1.417487e-04 > ? ? ? ?Mulliken charge: ? ? ? ?235 ? ? C ? ? ? 4.000000e+00 ? ?-7.552984e-04 > ? ? ? ?Mulliken charge: ? ? ? ?236 ? ? C ? ? ? 4.000000e+00 ? ?1.797496e-04 > ? ? ? ?Mulliken charge: ? ? ? ?237 ? ? C ? ? ? 4.000000e+00 ? ?-8.843038e-04 > ? ? ? ?Mulliken charge: ? ? ? ?238 ? ? C ? ? ? 4.000000e+00 ? ?4.785986e-04 > ? ? ? ?Mulliken charge: ? ? ? ?239 ? ? C ? ? ? 4.000000e+00 ? ?-1.348885e-03 > ? ? ? ?Mulliken charge: ? ? ? ?240 ? ? C ? ? ? 4.000000e+00 ? ?4.893716e-04 > ? ? ? ?Mulliken charge: ? ? ? ?241 ? ? C ? ? ? 4.000000e+00 ? ?-1.911686e-03 > ? ? ? ?Mulliken charge: ? ? ? ?242 ? ? C ? ? ? 4.000000e+00 ? ?8.646277e-04 > ? ? ? ?Mulliken charge: ? ? ? ?243 ? ? C ? ? ? 4.000000e+00 ? ?-2.035119e-03 > ? ? ? ?Mulliken charge: ? ? ? ?244 ? ? C ? ? ? 4.000000e+00 ? ?1.573017e-03 > ? ? ? ?Mulliken charge: ? ? ? ?245 ? ? C ? ? ? 4.000000e+00 ? ?-2.669520e-03 > ? ? ? ?Mulliken charge: ? ? ? ?246 ? ? C ? ? ? 4.000000e+00 ? ?-2.696756e-04 > ? ? ? ?Mulliken charge: ? ? ? ?247 ? ? C ? ? ? 4.000000e+00 ? ?-3.276685e-03 > ? ? ? ?Mulliken charge: ? ? ? ?248 ? ? C ? ? ? 4.000000e+00 ? ?1.486139e-03 > ? ? ? ?Mulliken charge: ? ? ? ?249 ? ? C ? ? ? 4.000000e+00 ? ?-3.530915e-03 > ? ? ? ?Mulliken charge: ? ? ? ?250 ? ? C ? ? ? 4.000000e+00 ? ?1.355117e-03 > ? ? ? ?Mulliken charge: ? ? ? ?251 ? ? C ? ? ? 4.000000e+00 ? ?-5.113020e-03 > ? ? ? ?Mulliken charge: ? ? ? ?252 ? ? C ? ? ? 4.000000e+00 ? ?3.636792e-03 > ? ? ? ?Mulliken charge: ? ? ? ?253 ? ? C ? ? ? 4.000000e+00 ? ?-4.357443e-03 > ? ? ? ?Mulliken charge: ? ? ? ?254 ? ? C ? ? ? 4.000000e+00 ? ?-6.182640e-03 > ? ? ? ?Mulliken charge: ? ? ? ?255 ? ? C ? ? ? 4.000000e+00 ? ?-1.300286e-02 > ? ? ? ?Mulliken charge: ? ? ? ?256 ? ? C ? ? ? 4.000000e+00 ? ?-6.645195e-02 > ? ? ? ?Mulliken charge: ? ? ? ?257 ? ? C ? ? ? 4.000000e+00 ? ?-8.071291e-04 > ? ? ? ?Mulliken charge: ? ? ? ?258 ? ? C ? ? ? 4.000000e+00 ? ?1.682766e-04 > ? ? ? ?Mulliken charge: ? ? ? ?259 ? ? C ? ? ? 4.000000e+00 ? ?-9.720969e-04 > ? ? ? ?Mulliken charge: ? ? ? ?260 ? ? C ? ? ? 4.000000e+00 ? ?4.129044e-04 > ? ? ? ?Mulliken charge: ? ? ? ?261 ? ? C ? ? ? 4.000000e+00 ? ?-1.440418e-03 > ? ? ? ?Mulliken charge: ? ? ? ?262 ? ? C ? ? ? 4.000000e+00 ? ?3.998662e-04 > ? ? ? ?Mulliken charge: ? ? ? ?263 ? ? C ? ? ? 4.000000e+00 ? ?-1.780997e-03 > ? ? ? ?Mulliken charge: ? ? ? ?264 ? ? C ? ? ? 4.000000e+00 ? ?9.514097e-04 > ? ? ? ?Mulliken charge: ? ? ? ?265 ? ? C ? ? ? 4.000000e+00 ? ?-1.717009e-03 > ? ? ? ?Mulliken charge: ? ? ? ?266 ? ? C ? ? ? 4.000000e+00 ? ?1.642304e-03 > ? ? ? ?Mulliken charge: ? ? ? ?267 ? ? C ? ? ? 4.000000e+00 ? ?-2.006071e-03 > ? ? ? ?Mulliken charge: ? ? ? ?268 ? ? C ? ? ? 4.000000e+00 ? ?1.096176e-03 > ? ? ? ?Mulliken charge: ? ? ? ?269 ? ? C ? ? ? 4.000000e+00 ? ?-3.043314e-03 > ? ? ? ?Mulliken charge: ? ? ? ?270 ? ? C ? ? ? 4.000000e+00 ? ?1.134876e-03 > ? ? ? ?Mulliken charge: ? ? ? ?271 ? ? C ? ? ? 4.000000e+00 ? ?-3.578140e-03 > ? ? ? ?Mulliken charge: ? ? ? ?272 ? ? C ? ? ? 4.000000e+00 ? ?2.550828e-03 > ? ? ? ?Mulliken charge: ? ? ? ?273 ? ? C ? ? ? 4.000000e+00 ? ?-3.951469e-03 > ? ? ? ?Mulliken charge: ? ? ? ?274 ? ? C ? ? ? 4.000000e+00 ? ?6.632189e-04 > ? ? ? ?Mulliken charge: ? ? ? ?275 ? ? C ? ? ? 4.000000e+00 ? ?-2.843663e-03 > ? ? ? ?Mulliken charge: ? ? ? ?276 ? ? C ? ? ? 4.000000e+00 ? ?3.591357e-03 > ? ? ? ?Mulliken charge: ? ? ? ?277 ? ? C ? ? ? 4.000000e+00 ? ?-1.420840e-02 > ? ? ? ?Mulliken charge: ? ? ? ?278 ? ? C ? ? ? 4.000000e+00 ? ?-6.833306e-03 > ? ? ? ?Mulliken charge: ? ? ? ?279 ? ? C ? ? ? 4.000000e+00 ? ?-9.322450e-02 > ? ? ? ?Mulliken charge: ? ? ? ?280 ? ? C ? ? ? 4.000000e+00 ? ?-1.805593e-03 > ? ? ? ?Mulliken charge: ? ? ? ?281 ? ? C ? ? ? 4.000000e+00 ? ?1.835248e-04 > ? ? ? ?Mulliken charge: ? ? ? ?282 ? ? C ? ? ? 4.000000e+00 ? ?-1.966214e-03 > ? ? ? ?Mulliken charge: ? ? ? ?283 ? ? C ? ? ? 4.000000e+00 ? ?8.297991e-04 > ? ? ? ?Mulliken charge: ? ? ? ?284 ? ? C ? ? ? 4.000000e+00 ? ?-1.567899e-03 > ? ? ? ?Mulliken charge: ? ? ? ?285 ? ? C ? ? ? 4.000000e+00 ? ?1.372723e-03 > ? ? ? ?Mulliken charge: ? ? ? ?286 ? ? C ? ? ? 4.000000e+00 ? ?-1.987733e-03 > ? ? ? ?Mulliken charge: ? ? ? ?287 ? ? C ? ? ? 4.000000e+00 ? ?8.012692e-04 > ? ? ? ?Mulliken charge: ? ? ? ?288 ? ? C ? ? ? 4.000000e+00 ? ?-2.921018e-03 > ? ? ? ?Mulliken charge: ? ? ? ?289 ? ? C ? ? ? 4.000000e+00 ? ?1.282154e-03 > ? ? ? ?Mulliken charge: ? ? ? ?290 ? ? C ? ? ? 4.000000e+00 ? ?-3.091876e-03 > ? ? ? ?Mulliken charge: ? ? ? ?291 ? ? C ? ? ? 4.000000e+00 ? ?3.011843e-03 > ? ? ? ?Mulliken charge: ? ? ? ?292 ? ? C ? ? ? 4.000000e+00 ? ?-2.654832e-03 > ? ? ? ?Mulliken charge: ? ? ? ?293 ? ? C ? ? ? 4.000000e+00 ? ?2.128422e-03 > ? ? ? ?Mulliken charge: ? ? ? ?294 ? ? C ? ? ? 4.000000e+00 ? ?-4.845583e-03 > ? ? ? ?Mulliken charge: ? ? ? ?295 ? ? C ? ? ? 4.000000e+00 ? ?5.046919e-03 > ? ? ? ?Mulliken charge: ? ? ? ?296 ? ? C ? ? ? 4.000000e+00 ? ?-5.186033e-03 > ? ? ? ?Mulliken charge: ? ? ? ?297 ? ? C ? ? ? 4.000000e+00 ? ?-7.776427e-03 > ? ? ? ?Mulliken charge: ? ? ? ?298 ? ? C ? ? ? 4.000000e+00 ? ?-1.458569e-02 > ? ? ? ?Mulliken charge: ? ? ? ?299 ? ? C ? ? ? 4.000000e+00 ? ?-8.249927e-02 > ? ? ? ?Mulliken charge: ? ? ? ?300 ? ? C ? ? ? 4.000000e+00 ? ?2.282942e-03 > ? ? ? ?Mulliken charge: ? ? ? ?301 ? ? C ? ? ? 4.000000e+00 ? ?-2.636055e-03 > ? ? ? ?Mulliken charge: ? ? ? ?302 ? ? C ? ? ? 4.000000e+00 ? ?1.113525e-05 > ? ? ? ?Mulliken charge: ? ? ? ?303 ? ? C ? ? ? 4.000000e+00 ? ?-2.369325e-03 > ? ? ? ?Mulliken charge: ? ? ? ?304 ? ? C ? ? ? 4.000000e+00 ? ?3.255889e-04 > ? ? ? ?Mulliken charge: ? ? ? ?305 ? ? C ? ? ? 4.000000e+00 ? ?-2.833013e-03 > ? ? ? ?Mulliken charge: ? ? ? ?306 ? ? C ? ? ? 4.000000e+00 ? ?1.418912e-03 > ? ? ? ?Mulliken charge: ? ? ? ?307 ? ? C ? ? ? 4.000000e+00 ? ?-2.743510e-03 > ? ? ? ?Mulliken charge: ? ? ? ?308 ? ? C ? ? ? 4.000000e+00 ? ?2.832216e-03 > ? ? ? ?Mulliken charge: ? ? ? ?309 ? ? C ? ? ? 4.000000e+00 ? ?-2.457915e-03 > ? ? ? ?Mulliken charge: ? ? ? ?310 ? ? C ? ? ? 4.000000e+00 ? ?1.350244e-03 > ? ? ? ?Mulliken charge: ? ? ? ?311 ? ? C ? ? ? 4.000000e+00 ? ?-3.951416e-03 > ? ? ? ?Mulliken charge: ? ? ? ?312 ? ? C ? ? ? 4.000000e+00 ? ?9.399427e-04 > ? ? ? ?Mulliken charge: ? ? ? ?313 ? ? C ? ? ? 4.000000e+00 ? ?-2.219412e-03 > ? ? ? ?Mulliken charge: ? ? ? ?314 ? ? C ? ? ? 4.000000e+00 ? ?1.757884e-03 > ? ? ? ?Mulliken charge: ? ? ? ?315 ? ? C ? ? ? 4.000000e+00 ? ?-1.349166e-02 > ? ? ? ?Mulliken charge: ? ? ? ?316 ? ? C ? ? ? 4.000000e+00 ? ?-5.910307e-03 > ? ? ? ?Mulliken charge: ? ? ? ?317 ? ? C ? ? ? 4.000000e+00 ? ?-9.026234e-02 > ? ? ? ?Mulliken charge: ? ? ? ?318 ? ? C ? ? ? 4.000000e+00 ? ?2.256749e-03 > ? ? ? ?Mulliken charge: ? ? ? ?319 ? ? C ? ? ? 4.000000e+00 ? ?-4.761098e-03 > ? ? ? ?Mulliken charge: ? ? ? ?320 ? ? C ? ? ? 4.000000e+00 ? ?1.613791e-04 > ? ? ? ?Mulliken charge: ? ? ? ?321 ? ? C ? ? ? 4.000000e+00 ? ?-2.941803e-03 > ? ? ? ?Mulliken charge: ? ? ? ?322 ? ? C ? ? ? 4.000000e+00 ? ?2.274540e-03 > ? ? ? ?Mulliken charge: ? ? ? ?323 ? ? C ? ? ? 4.000000e+00 ? ?-2.429590e-03 > ? ? ? ?Mulliken charge: ? ? ? ?324 ? ? C ? ? ? 4.000000e+00 ? ?8.228583e-04 > ? ? ? ?Mulliken charge: ? ? ? ?325 ? ? C ? ? ? 4.000000e+00 ? ?-3.944346e-03 > ? ? ? ?Mulliken charge: ? ? ? ?326 ? ? C ? ? ? 4.000000e+00 ? ?1.147437e-03 > ? ? ? ?Mulliken charge: ? ? ? ?327 ? ? C ? ? ? 4.000000e+00 ? ?-4.233134e-03 > ? ? ? ?Mulliken charge: ? ? ? ?328 ? ? C ? ? ? 4.000000e+00 ? ?4.978225e-03 > ? ? ? ?Mulliken charge: ? ? ? ?329 ? ? C ? ? ? 4.000000e+00 ? ?-4.881080e-03 > ? ? ? ?Mulliken charge: ? ? ? ?330 ? ? C ? ? ? 4.000000e+00 ? ?-7.682860e-03 > ? ? ? ?Mulliken charge: ? ? ? ?331 ? ? C ? ? ? 4.000000e+00 ? ?-1.394393e-02 > ? ? ? ?Mulliken charge: ? ? ? ?332 ? ? C ? ? ? 4.000000e+00 ? ?-8.416135e-02 > ? ? ? ?Mulliken charge: ? ? ? ?333 ? ? C ? ? ? 4.000000e+00 ? ?4.760632e-03 > ? ? ? ?Mulliken charge: ? ? ? ?334 ? ? C ? ? ? 4.000000e+00 ? ?-4.097182e-03 > ? ? ? ?Mulliken charge: ? ? ? ?335 ? ? C ? ? ? 4.000000e+00 ? ?-5.298108e-04 > ? ? ? ?Mulliken charge: ? ? ? ?336 ? ? C ? ? ? 4.000000e+00 ? ?-4.571933e-03 > ? ? ? ?Mulliken charge: ? ? ? ?337 ? ? C ? ? ? 4.000000e+00 ? ?1.779925e-03 > ? ? ? ?Mulliken charge: ? ? ? ?338 ? ? C ? ? ? 4.000000e+00 ? ?-3.993685e-03 > ? ? ? ?Mulliken charge: ? ? ? ?339 ? ? C ? ? ? 4.000000e+00 ? ?5.069396e-03 > ? ? ? ?Mulliken charge: ? ? ? ?340 ? ? C ? ? ? 4.000000e+00 ? ?-1.869771e-03 > ? ? ? ?Mulliken charge: ? ? ? ?341 ? ? C ? ? ? 4.000000e+00 ? ?6.472956e-04 > ? ? ? ?Mulliken charge: ? ? ? ?342 ? ? C ? ? ? 4.000000e+00 ? ?-1.304965e-02 > ? ? ? ?Mulliken charge: ? ? ? ?343 ? ? C ? ? ? 4.000000e+00 ? ?-6.291637e-03 > ? ? ? ?Mulliken charge: ? ? ? ?344 ? ? C ? ? ? 4.000000e+00 ? ?-9.012897e-02 > ? ? ? ?Mulliken charge: ? ? ? ?345 ? ? C ? ? ? 4.000000e+00 ? ?4.897539e-04 > ? ? ? ?Mulliken charge: ? ? ? ?346 ? ? C ? ? ? 4.000000e+00 ? ?-7.323395e-03 > ? ? ? ?Mulliken charge: ? ? ? ?347 ? ? C ? ? ? 4.000000e+00 ? ?4.361612e-03 > ? ? ? ?Mulliken charge: ? ? ? ?348 ? ? C ? ? ? 4.000000e+00 ? ?-2.442527e-03 > ? ? ? ?Mulliken charge: ? ? ? ?349 ? ? C ? ? ? 4.000000e+00 ? ?3.363221e-04 > ? ? ? ?Mulliken charge: ? ? ? ?350 ? ? C ? ? ? 4.000000e+00 ? ?-5.212522e-03 > ? ? ? ?Mulliken charge: ? ? ? ?351 ? ? C ? ? ? 4.000000e+00 ? ?-7.208427e-03 > ? ? ? ?Mulliken charge: ? ? ? ?352 ? ? C ? ? ? 4.000000e+00 ? ?-1.435000e-02 > ? ? ? ?Mulliken charge: ? ? ? ?353 ? ? C ? ? ? 4.000000e+00 ? ?-8.422486e-02 > ? ? ? ?Mulliken charge: ? ? ? ?354 ? ? C ? ? ? 4.000000e+00 ? ?-6.182896e-04 > ? ? ? ?Mulliken charge: ? ? ? ?355 ? ? C ? ? ? 4.000000e+00 ? ?-7.461579e-03 > ? ? ? ?Mulliken charge: ? ? ? ?356 ? ? C ? ? ? 4.000000e+00 ? ?-5.734336e-03 > ? ? ? ?Mulliken charge: ? ? ? ?357 ? ? C ? ? ? 4.000000e+00 ? ?-1.349102e-02 > ? ? ? ?Mulliken charge: ? ? ? ?358 ? ? C ? ? ? 4.000000e+00 ? ?-5.986372e-03 > ? ? ? ?Mulliken charge: ? ? ? ?359 ? ? C ? ? ? 4.000000e+00 ? ?-9.032473e-02 > ? ? ? ?Mulliken charge: ? ? ? ?360 ? ? C ? ? ? 4.000000e+00 ? ?-3.694318e-03 > ? ? ? ?Mulliken charge: ? ? ? ?361 ? ? C ? ? ? 4.000000e+00 ? ?-9.249620e-02 > ? ? ? ?Mulliken charge: ? ? ? ?362 ? ? C ? ? ? 4.000000e+00 ? ?-1.583387e-02 > ? ? ? ?Mulliken charge: ? ? ? ?363 ? ? C ? ? ? 4.000000e+00 ? ?-8.428714e-02 > ? ? ? ?Mulliken charge: ? ? ? ?364 ? ? C ? ? ? 4.000000e+00 ? ?-7.998512e-02 > ? ? ? ?Mulliken charge: ? ? ? ?365 ? ? C ? ? ? 4.000000e+00 ? ?-7.958023e-02 > ? ? ? ?Mulliken charge: ? ? ? ?366 ? ? H ? ? ? 1.000000e+00 ? ?1.157122e-01 > ? ? ? ?Mulliken charge: ? ? ? ?367 ? ? H ? ? ? 1.000000e+00 ? ?1.162596e-01 > ? ? ? ?Mulliken charge: ? ? ? ?368 ? ? H ? ? ? 1.000000e+00 ? ?1.156978e-01 > ? ? ? ?Mulliken charge: ? ? ? ?369 ? ? H ? ? ? 1.000000e+00 ? ?1.160709e-01 > ? ? ? ?Mulliken charge: ? ? ? ?370 ? ? H ? ? ? 1.000000e+00 ? ?1.155415e-01 > ? ? ? ?Mulliken charge: ? ? ? ?371 ? ? H ? ? ? 1.000000e+00 ? ?1.158574e-01 > ? ? ? ?Mulliken charge: ? ? ? ?372 ? ? H ? ? ? 1.000000e+00 ? ?1.154240e-01 > ? ? ? ?Mulliken charge: ? ? ? ?373 ? ? H ? ? ? 1.000000e+00 ? ?1.162380e-01 > ? ? ? ?Mulliken charge: ? ? ? ?374 ? ? H ? ? ? 1.000000e+00 ? ?1.154650e-01 > ? ? ? ?Mulliken charge: ? ? ? ?375 ? ? H ? ? ? 1.000000e+00 ? ?1.171165e-01 > ? ? ? ?Mulliken charge: ? ? ? ?376 ? ? H ? ? ? 1.000000e+00 ? ?1.172070e-01 > ? ? ? ?Mulliken charge: ? ? ? ?377 ? ? H ? ? ? 1.000000e+00 ? ?1.161731e-01 > ? ? ? ?Mulliken charge: ? ? ? ?378 ? ? H ? ? ? 1.000000e+00 ? ?1.154603e-01 > ? ? ? ?Mulliken charge: ? ? ? ?379 ? ? H ? ? ? 1.000000e+00 ? ?1.158265e-01 > ? ? ? ?Mulliken charge: ? ? ? ?380 ? ? H ? ? ? 1.000000e+00 ? ?1.153480e-01 > ? ? ? ?Mulliken charge: ? ? ? ?381 ? ? H ? ? ? 1.000000e+00 ? ?1.161016e-01 > ? ? ? ?Mulliken charge: ? ? ? ?382 ? ? H ? ? ? 1.000000e+00 ? ?1.154869e-01 > ? ? ? ?Mulliken charge: ? ? ? ?383 ? ? H ? ? ? 1.000000e+00 ? ?1.163050e-01 > ? ? ? ?Mulliken charge: ? ? ? ?384 ? ? H ? ? ? 1.000000e+00 ? ?1.157268e-01 > ? ? ? ?Mulliken charge: ? ? ? ?385 ? ? H ? ? ? 1.000000e+00 ? ?1.157486e-01 > ? ? ? ?Mulliken charge: ? ? ? ?386 ? ? H ? ? ? 1.000000e+00 ? ?1.136849e-01 > ? ? ? ?Mulliken charge: ? ? ? ?387 ? ? H ? ? ? 1.000000e+00 ? ?1.137463e-01 > ? ? ? ?Mulliken charge: ? ? ? ?388 ? ? C ? ? ? 4.000000e+00 ? ?-2.133628e-01 > ? ? ? ?Mulliken charge: ? ? ? ?389 ? ? C ? ? ? 4.000000e+00 ? ?-1.214626e-01 > ? ? ? ?Mulliken charge: ? ? ? ?390 ? ? C ? ? ? 4.000000e+00 ? ?-1.169724e-01 > ? ? ? ?Mulliken charge: ? ? ? ?391 ? ? C ? ? ? 4.000000e+00 ? ?-2.170596e-01 > ? ? ? ?Mulliken charge: ? ? ? ?392 ? ? S ? ? ? 6.000000e+00 ? ?3.949620e-01 > ? ? ? ?Mulliken charge: ? ? ? ?393 ? ? H ? ? ? 1.000000e+00 ? ?1.368854e-01 > ? ? ? ?Mulliken charge: ? ? ? ?394 ? ? H ? ? ? 1.000000e+00 ? ?1.364338e-01 > ? ? ? ?Mulliken charge: ? ? ? ?395 ? ? C ? ? ? 4.000000e+00 ? ?-3.350038e-01 > ? ? ? ?Mulliken charge: ? ? ? ?396 ? ? C ? ? ? 4.000000e+00 ? ?-1.174482e-01 > ? ? ? ?Mulliken charge: ? ? ? ?397 ? ? C ? ? ? 4.000000e+00 ? ?-1.244987e-01 > ? ? ? ?Mulliken charge: ? ? ? ?398 ? ? C ? ? ? 4.000000e+00 ? ?-2.231578e-01 > ? ? ? ?Mulliken charge: ? ? ? ?399 ? ? S ? ? ? 6.000000e+00 ? ?3.903914e-01 > ? ? ? ?Mulliken charge: ? ? ? ?400 ? ? H ? ? ? 1.000000e+00 ? ?1.510726e-01 > ? ? ? ?Mulliken charge: ? ? ? ?401 ? ? H ? ? ? 1.000000e+00 ? ?1.290723e-01 > ? ? ? ?Mulliken charge: ? ? ? ?402 ? ? H ? ? ? 1.000000e+00 ? ?1.351039e-01 > ? ? ? ?Mulliken charge: ? ? ? ?403 ? ? C ? ? ? 4.000000e+00 ? ?-2.155888e-01 > ? ? ? ?Mulliken charge: ? ? ? ?404 ? ? C ? ? ? 4.000000e+00 ? ?-1.196134e-01 > ? ? ? ?Mulliken charge: ? ? ? ?405 ? ? C ? ? ? 4.000000e+00 ? ?-1.181090e-01 > ? ? ? ?Mulliken charge: ? ? ? ?406 ? ? C ? ? ? 4.000000e+00 ? ?-2.151495e-01 > ? ? ? ?Mulliken charge: ? ? ? ?407 ? ? S ? ? ? 6.000000e+00 ? ?3.946288e-01 > ? ? ? ?Mulliken charge: ? ? ? ?408 ? ? H ? ? ? 1.000000e+00 ? ?1.367998e-01 > ? ? ? ?Mulliken charge: ? ? ? ?409 ? ? H ? ? ? 1.000000e+00 ? ?1.366703e-01 > ? ? ? ?Mulliken charge: ? ? ? ?410 ? ? C ? ? ? 4.000000e+00 ? ?-2.088961e-01 > ? ? ? ?Mulliken charge: ? ? ? ?411 ? ? C ? ? ? 4.000000e+00 ? ?-1.215208e-01 > ? ? ? ?Mulliken charge: ? ? ? ?412 ? ? C ? ? ? 4.000000e+00 ? ?-1.176751e-01 > ? ? ? ?Mulliken charge: ? ? ? ?413 ? ? C ? ? ? 4.000000e+00 ? ?-2.204457e-01 > ? ? ? ?Mulliken charge: ? ? ? ?414 ? ? S ? ? ? 6.000000e+00 ? ?3.927569e-01 > ? ? ? ?Mulliken charge: ? ? ? ?415 ? ? H ? ? ? 1.000000e+00 ? ?1.370763e-01 > ? ? ? ?Mulliken charge: ? ? ? ?416 ? ? H ? ? ? 1.000000e+00 ? ?1.361849e-01 > ? ? ? ?Mulliken charge: ? ? ? ?417 ? ? C ? ? ? 4.000000e+00 ? ?-2.135800e-01 > ? ? ? ?Mulliken charge: ? ? ? ?418 ? ? C ? ? ? 4.000000e+00 ? ?-1.189813e-01 > ? ? ? ?Mulliken charge: ? ? ? ?419 ? ? C ? ? ? 4.000000e+00 ? ?-1.189455e-01 > ? ? ? ?Mulliken charge: ? ? ? ?420 ? ? C ? ? ? 4.000000e+00 ? ?-2.169315e-01 > ? ? ? ?Mulliken charge: ? ? ? ?421 ? ? S ? ? ? 6.000000e+00 ? ?3.943572e-01 > ? ? ? ?Mulliken charge: ? ? ? ?422 ? ? H ? ? ? 1.000000e+00 ? ?1.369158e-01 > ? ? ? ?Mulliken charge: ? ? ? ?423 ? ? H ? ? ? 1.000000e+00 ? ?1.366928e-01 > ? ? ? ?Mulliken charge: ? ? ? ?424 ? ? C ? ? ? 4.000000e+00 ? ?-2.150964e-01 > ? ? ? ?Mulliken charge: ? ? ? ?425 ? ? C ? ? ? 4.000000e+00 ? ?-1.181250e-01 > ? ? ? ?Mulliken charge: ? ? ? ?426 ? ? C ? ? ? 4.000000e+00 ? ?-1.198222e-01 > ? ? ? ?Mulliken charge: ? ? ? ?427 ? ? C ? ? ? 4.000000e+00 ? ?-2.158855e-01 > ? ? ? ?Mulliken charge: ? ? ? ?428 ? ? S ? ? ? 6.000000e+00 ? ?3.953632e-01 > ? ? ? ?Mulliken charge: ? ? ? ?429 ? ? H ? ? ? 1.000000e+00 ? ?1.366766e-01 > ? ? ? ?Mulliken charge: ? ? ? ?430 ? ? H ? ? ? 1.000000e+00 ? ?1.369380e-01 > ? ? ? ?Mulliken charge: ? ? ? ?431 ? ? S ? ? ? 6.000000e+00 ? ?3.896721e-01 > ? ? ? ?Mulliken charge: ? ? ? ?432 ? ? C ? ? ? 4.000000e+00 ? ?-3.353096e-01 > ? ? ? ?Mulliken charge: ? ? ? ?433 ? ? C ? ? ? 4.000000e+00 ? ?-1.174906e-01 > ? ? ? ?Mulliken charge: ? ? ? ?434 ? ? C ? ? ? 4.000000e+00 ? ?-2.229313e-01 > ? ? ? ?Mulliken charge: ? ? ? ?435 ? ? C ? ? ? 4.000000e+00 ? ?-1.212057e-01 > ? ? ? ?Mulliken charge: ? ? ? ?436 ? ? C ? ? ? 4.000000e+00 ? ?-1.246225e-01 > ? ? ? ?Mulliken charge: ? ? ? ?437 ? ? C ? ? ? 4.000000e+00 ? ?-2.091258e-01 > ? ? ? ?Mulliken charge: ? ? ? ?438 ? ? C ? ? ? 4.000000e+00 ? ?-1.181043e-01 > ? ? ? ?Mulliken charge: ? ? ? ?439 ? ? H ? ? ? 1.000000e+00 ? ?1.371750e-01 > ? ? ? ?Mulliken charge: ? ? ? ?440 ? ? H ? ? ? 1.000000e+00 ? ?1.291839e-01 > ? ? ? ?Mulliken charge: ? ? ? ?441 ? ? S ? ? ? 6.000000e+00 ? ?3.927090e-01 > ? ? ? ?Mulliken charge: ? ? ? ?442 ? ? C ? ? ? 4.000000e+00 ? ?-2.200147e-01 > ? ? ? ?Mulliken charge: ? ? ? ?443 ? ? H ? ? ? 1.000000e+00 ? ?1.361906e-01 > ? ? ? ?Mulliken charge: ? ? ? ?444 ? ? H ? ? ? 1.000000e+00 ? ?1.353796e-01 > ? ? ? ?Mulliken charge: ? ? ? ?445 ? ? S ? ? ? 6.000000e+00 ? ?3.948489e-01 > ? ? ? ?Mulliken charge: ? ? ? ?446 ? ? C ? ? ? 4.000000e+00 ? ?-2.135694e-01 > ? ? ? ?Mulliken charge: ? ? ? ?447 ? ? C ? ? ? 4.000000e+00 ? ?-1.213039e-01 > ? ? ? ?Mulliken charge: ? ? ? ?448 ? ? C ? ? ? 4.000000e+00 ? ?-2.167634e-01 > ? ? ? ?Mulliken charge: ? ? ? ?449 ? ? C ? ? ? 4.000000e+00 ? ?-1.189213e-01 > ? ? ? ?Mulliken charge: ? ? ? ?450 ? ? C ? ? ? 4.000000e+00 ? ?-1.174811e-01 > ? ? ? ?Mulliken charge: ? ? ? ?451 ? ? C ? ? ? 4.000000e+00 ? ?-2.136851e-01 > ? ? ? ?Mulliken charge: ? ? ? ?452 ? ? C ? ? ? 4.000000e+00 ? ?-1.190146e-01 > ? ? ? ?Mulliken charge: ? ? ? ?453 ? ? H ? ? ? 1.000000e+00 ? ?1.367346e-01 > ? ? ? ?Mulliken charge: ? ? ? ?454 ? ? H ? ? ? 1.000000e+00 ? ?1.369968e-01 > ? ? ? ?Mulliken charge: ? ? ? ?455 ? ? S ? ? ? 6.000000e+00 ? ?3.948540e-01 > ? ? ? ?Mulliken charge: ? ? ? ?456 ? ? C ? ? ? 4.000000e+00 ? ?-2.170371e-01 > ? ? ? ?Mulliken charge: ? ? ? ?457 ? ? H ? ? ? 1.000000e+00 ? ?1.368299e-01 > ? ? ? ?Mulliken charge: ? ? ? ?458 ? ? H ? ? ? 1.000000e+00 ? ?1.364116e-01 > ? ? ? ?Mulliken charge: ? ? ? ?459 ? ? H ? ? ? 1.000000e+00 ? ?1.513753e-01 > > ? ? ? ?Elapsed time(omp) for the SCF = 535.022983[s]. > ********** ?DONE: PM3-D-SCF ?********** > > > > ========== ?START: Conjugate gradient step 1 > > ? ? ? ?Number of Line search steps: 6 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ?| ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Atom coordinates: ? ? ? 0 ? ? ? C ? ? ? 1.019807e+00 ? ?7.112030e+00 ? ?3.832031e+01 ? ? ? ? ? ?5.396584e-01 ? ?3.763524e+00 ? ?2.027823e+01 > ? ? ? ?Atom coordinates: ? ? ? 1 ? ? ? C ? ? ? 6.914071e+00 ? ?1.849984e+00 ? ?3.791388e+01 ? ? ? ? ? ?3.658768e+00 ? ?9.789691e-01 ? ?2.006316e+01 > ? ? ? ?Atom coordinates: ? ? ? 2 ? ? ? C ? ? ? 5.784119e+00 ? ?4.153400e+00 ? ?3.804777e+01 ? ? ? ? ? ?3.060824e+00 ? ?2.197884e+00 ? ?2.013401e+01 > ? ? ? ?Atom coordinates: ? ? ? 3 ? ? ? C ? ? ? 4.600990e+00 ? ?5.210018e+00 ? ?3.584460e+01 ? ? ? ? ? ?2.434739e+00 ? ?2.757023e+00 ? ?1.896814e+01 > ? ? ? ?Atom coordinates: ? ? ? 4 ? ? ? C ? ? ? 2.298959e+00 ? ?6.586526e+00 ? ?3.597031e+01 ? ? ? ? ? ?1.216557e+00 ? ?3.485439e+00 ? ?1.903467e+01 > ? ? ? ?Atom coordinates: ? ? ? 5 ? ? ? C ? ? ? 9.155994e-01 ? ?6.933637e+00 ? ?3.372269e+01 ? ? ? ? ? ?4.845143e-01 ? ?3.669123e+00 ? ?1.784528e+01 > ? ? ? ?Atom coordinates: ? ? ? 6 ? ? ? C ? ? ? 4.501457e+00 ? ?-5.666500e+00 ? 3.747525e+01 ? ? ? ? ? ?2.382069e+00 ? ?-2.998583e+00 ? 1.983105e+01 > ? ? ? ?Atom coordinates: ? ? ? 7 ? ? ? C ? ? ? 6.148337e+00 ? ?-3.692373e+00 ? 3.761821e+01 ? ? ? ? ? ?3.253560e+00 ? ?-1.953920e+00 ? 1.990670e+01 > ? ? ? ?Atom coordinates: ? ? ? 8 ? ? ? C ? ? ? 6.640985e+00 ? ?-2.183306e+00 ? 3.542492e+01 ? ? ? ? ? ?3.514258e+00 ? ?-1.155356e+00 ? 1.874606e+01 > ? ? ? ?Atom coordinates: ? ? ? 9 ? ? ? C ? ? ? 6.955246e+00 ? ?4.939781e-01 ? ?3.556404e+01 ? ? ? ? ? ?3.680558e+00 ? ?2.614020e-01 ? ?1.881968e+01 > ? ? ? ?Atom coordinates: ? ? ? 10 ? ? ?C ? ? ? 6.666065e+00 ? ?1.912744e+00 ? ?3.333403e+01 ? ? ? ? ? ?3.527530e+00 ? ?1.012180e+00 ? ?1.763961e+01 > ? ? ? ?Atom coordinates: ? ? ? 11 ? ? ?C ? ? ? 5.430056e+00 ? ?4.318921e+00 ? ?3.347021e+01 ? ? ? ? ? ?2.873462e+00 ? ?2.285475e+00 ? ?1.771167e+01 > ? ? ? ?Atom coordinates: ? ? ? 12 ? ? ?C ? ? ? 4.420131e+00 ? ?5.356948e+00 ? ?3.120202e+01 ? ? ? ? ? ?2.339033e+00 ? ?2.834775e+00 ? ?1.651140e+01 > ? ? ? ?Atom coordinates: ? ? ? 13 ? ? ?C ? ? ? 2.105923e+00 ? ?6.643863e+00 ? ?3.132757e+01 ? ? ? ? ? ?1.114407e+00 ? ?3.515781e+00 ? ?1.657783e+01 > ? ? ? ?Atom coordinates: ? ? ? 14 ? ? ?C ? ? ? 6.702905e-01 ? ?6.989009e+00 ? ?2.905265e+01 ? ? ? ? ? ?3.547025e-01 ? ?3.698424e+00 ? ?1.537400e+01 > ? ? ? ?Atom coordinates: ? ? ? 15 ? ? ?C ? ? ? -3.347140e+00 ? -6.620747e+00 ? 3.701154e+01 ? ? ? ? ? ?-1.771230e+00 ? -3.503548e+00 ? 1.958566e+01 > ? ? ? ?Atom coordinates: ? ? ? 16 ? ? ?C ? ? ? -8.556040e-01 ? -7.273766e+00 ? 3.716081e+01 ? ? ? ? ? ?-4.527662e-01 ? -3.849111e+00 ? 1.966465e+01 > ? ? ? ?Atom coordinates: ? ? ? 17 ? ? ?C ? ? ? 7.224562e-01 ? ?-7.089125e+00 ? 3.497668e+01 ? ? ? ? ? ?3.823073e-01 ? ?-3.751403e+00 ? 1.850886e+01 > ? ? ? ?Atom coordinates: ? ? ? 18 ? ? ?C ? ? ? 3.296440e+00 ? ?-6.258939e+00 ? 3.512591e+01 ? ? ? ? ? ?1.744401e+00 ? ?-3.312088e+00 ? 1.858783e+01 > ? ? ? ?Atom coordinates: ? ? ? 19 ? ? ?C ? ? ? 4.466904e+00 ? ?-5.393707e+00 ? 3.290295e+01 ? ? ? ? ? ?2.363784e+00 ? ?-2.854227e+00 ? 1.741149e+01 > ? ? ? ?Atom coordinates: ? ? ? 20 ? ? ?C ? ? ? 6.151210e+00 ? ?-3.282893e+00 ? 3.305113e+01 ? ? ? ? ? ?3.255080e+00 ? ?-1.737232e+00 ? 1.748990e+01 > ? ? ? ?Atom coordinates: ? ? ? 21 ? ? ?C ? ? ? 6.681124e+00 ? ?-1.916985e+00 ? 3.078343e+01 ? ? ? ? ? ?3.535499e+00 ? ?-1.014425e+00 ? 1.628989e+01 > ? ? ? ?Atom coordinates: ? ? ? 22 ? ? ?C ? ? ? 6.895247e+00 ? ?7.181481e-01 ? ?3.092369e+01 ? ? ? ? ? ?3.648808e+00 ? ?3.800276e-01 ? ?1.636411e+01 > ? ? ? ?Atom coordinates: ? ? ? 23 ? ? ?C ? ? ? 6.630366e+00 ? ?2.173973e+00 ? ?2.865457e+01 ? ? ? ? ? ?3.508639e+00 ? ?1.150417e+00 ? ?1.516334e+01 > ? ? ? ?Atom coordinates: ? ? ? 24 ? ? ?C ? ? ? 5.326549e+00 ? ?4.509672e+00 ? ?2.878803e+01 ? ? ? ? ? ?2.818688e+00 ? ?2.386416e+00 ? ?1.523397e+01 > ? ? ? ?Atom coordinates: ? ? ? 25 ? ? ?C ? ? ? 4.298150e+00 ? ?5.546881e+00 ? ?2.655165e+01 ? ? ? ? ? ?2.274483e+00 ? ?2.935283e+00 ? ?1.405053e+01 > ? ? ? ?Atom coordinates: ? ? ? 26 ? ? ?C ? ? ? 1.893650e+00 ? ?6.781435e+00 ? ?2.667627e+01 ? ? ? ? ? ?1.002076e+00 ? ?3.588581e+00 ? ?1.411647e+01 > ? ? ? ?Atom coordinates: ? ? ? 27 ? ? ?C ? ? ? 4.565560e-01 ? ?7.032297e+00 ? ?2.442942e+01 ? ? ? ? ? ?2.415990e-01 ? ?3.721331e+00 ? ?1.292749e+01 > ? ? ? ?Atom coordinates: ? ? ? 28 ? ? ?C ? ? ? -7.564056e+00 ? 6.368641e-02 ? ?3.655774e+01 ? ? ? ? ? ?-4.002726e+00 ? 3.370140e-02 ? ?1.934552e+01 > ? ? ? ?Atom coordinates: ? ? ? 29 ? ? ?C ? ? ? -7.103150e+00 ? -2.478565e+00 ? 3.669552e+01 ? ? ? ? ? ?-3.758825e+00 ? -1.311600e+00 ? 1.941843e+01 > ? ? ? ?Atom coordinates: ? ? ? 30 ? ? ?C ? ? ? -6.247061e+00 ? -3.807728e+00 ? 3.451663e+01 ? ? ? ? ? ?-3.305802e+00 ? -2.014963e+00 ? 1.826541e+01 > ? ? ? ?Atom coordinates: ? ? ? 31 ? ? ?C ? ? ? -4.389674e+00 ? -5.785613e+00 ? 3.466559e+01 ? ? ? ? ? ?-2.322915e+00 ? -3.061615e+00 ? 1.834424e+01 > ? ? ? ?Atom coordinates: ? ? ? 32 ? ? ?C ? ? ? -3.094213e+00 ? -6.456873e+00 ? 3.244630e+01 ? ? ? ? ? ?-1.637387e+00 ? -3.416830e+00 ? 1.716984e+01 > ? ? ? ?Atom coordinates: ? ? ? 33 ? ? ?C ? ? ? -4.733018e-01 ? -7.089898e+00 ? 3.260092e+01 ? ? ? ? ? ?-2.504605e-01 ? -3.751812e+00 ? 1.725166e+01 > ? ? ? ?Atom coordinates: ? ? ? 34 ? ? ?C ? ? ? 9.978216e-01 ? ?-6.994712e+00 ? 3.033279e+01 ? ? ? ? ? ?5.280245e-01 ? ?-3.701442e+00 ? 1.605142e+01 > ? ? ? ?Atom coordinates: ? ? ? 35 ? ? ?C ? ? ? 3.481098e+00 ? ?-6.090889e+00 ? 3.048279e+01 ? ? ? ? ? ?1.842118e+00 ? ?-3.223160e+00 ? 1.613080e+01 > ? ? ? ?Atom coordinates: ? ? ? 36 ? ? ?C ? ? ? 4.705057e+00 ? ?-5.246113e+00 ? 2.822403e+01 ? ? ? ? ? ?2.489809e+00 ? ?-2.776124e+00 ? 1.493551e+01 > ? ? ? ?Atom coordinates: ? ? ? 37 ? ? ?C ? ? ? 6.296624e+00 ? ?-3.086072e+00 ? 2.836967e+01 ? ? ? ? ? ?3.332030e+00 ? ?-1.633079e+00 ? 1.501258e+01 > ? ? ? ?Atom coordinates: ? ? ? 38 ? ? ?C ? ? ? 6.812724e+00 ? ?-1.712745e+00 ? 2.614246e+01 ? ? ? ? ? ?3.605138e+00 ? ?-9.063457e-01 ? 1.383399e+01 > ? ? ? ?Atom coordinates: ? ? ? 39 ? ? ?C ? ? ? 6.940649e+00 ? ?9.844440e-01 ? ?2.628028e+01 ? ? ? ? ? ?3.672833e+00 ? ?5.209453e-01 ? ?1.390693e+01 > ? ? ? ?Atom coordinates: ? ? ? 40 ? ? ?C ? ? ? 6.562556e+00 ? ?2.405293e+00 ? ?2.403020e+01 ? ? ? ? ? ?3.472755e+00 ? ?1.272826e+00 ? ?1.271623e+01 > ? ? ? ?Atom coordinates: ? ? ? 41 ? ? ?C ? ? ? 5.188714e+00 ? ?4.688742e+00 ? ?2.416348e+01 ? ? ? ? ? ?2.745749e+00 ? ?2.481176e+00 ? ?1.278676e+01 > ? ? ? ?Atom coordinates: ? ? ? 42 ? ? ?C ? ? ? 4.099578e+00 ? ?5.685408e+00 ? ?2.189514e+01 ? ? ? ? ? ?2.169403e+00 ? ?3.008588e+00 ? ?1.158641e+01 > ? ? ? ?Atom coordinates: ? ? ? 43 ? ? ?C ? ? ? 1.686555e+00 ? ?6.826363e+00 ? ?2.202290e+01 ? ? ? ? ? ?8.924863e-01 ? ?3.612356e+00 ? ?1.165401e+01 > ? ? ? ?Atom coordinates: ? ? ? 44 ? ? ?C ? ? ? 2.456828e-01 ? ?7.068797e+00 ? ?1.977330e+01 ? ? ? ? ? ?1.300097e-01 ? ?3.740646e+00 ? ?1.046358e+01 > ? ? ? ?Atom coordinates: ? ? ? 45 ? ? ?C ? ? ? -2.979542e+00 ? 6.454590e+00 ? ?3.620219e+01 ? ? ? ? ? ?-1.576706e+00 ? 3.415622e+00 ? ?1.915737e+01 > ? ? ? ?Atom coordinates: ? ? ? 46 ? ? ?C ? ? ? -5.215758e+00 ? 5.063292e+00 ? ?3.631940e+01 ? ? ? ? ? ?-2.760060e+00 ? 2.679378e+00 ? ?1.921940e+01 > ? ? ? ?Atom coordinates: ? ? ? 47 ? ? ?C ? ? ? -6.145347e+00 ? 3.887229e+00 ? ?3.412638e+01 ? ? ? ? ? ?-3.251977e+00 ? 2.057033e+00 ? ?1.805890e+01 > ? ? ? ?Atom coordinates: ? ? ? 48 ? ? ?C ? ? ? -7.221673e+00 ? 1.373832e+00 ? ?3.423265e+01 ? ? ? ? ? ?-3.821545e+00 ? 7.270008e-01 ? ?1.811514e+01 > ? ? ? ?Atom coordinates: ? ? ? 49 ? ? ?C ? ? ? -7.258338e+00 ? -6.401221e-02 ? 3.200315e+01 ? ? ? ? ? ?-3.840947e+00 ? -3.387380e-02 ? 1.693534e+01 > ? ? ? ?Atom coordinates: ? ? ? 50 ? ? ?C ? ? ? -6.728384e+00 ? -2.702956e+00 ? 3.214419e+01 ? ? ? ? ? ?-3.560507e+00 ? -1.430343e+00 ? 1.700997e+01 > ? ? ? ?Atom coordinates: ? ? ? 51 ? ? ?C ? ? ? -6.008826e+00 ? -3.986175e+00 ? 2.986951e+01 ? ? ? ? ? ?-3.179734e+00 ? -2.109393e+00 ? 1.580626e+01 > ? ? ? ?Atom coordinates: ? ? ? 52 ? ? ?C ? ? ? -4.136698e+00 ? -5.853351e+00 ? 3.001923e+01 ? ? ? ? ? ?-2.189046e+00 ? -3.097460e+00 ? 1.588549e+01 > ? ? ? ?Atom coordinates: ? ? ? 53 ? ? ?C ? ? ? -2.850560e+00 ? -6.599060e+00 ? 2.776774e+01 ? ? ? ? ? ?-1.508451e+00 ? -3.492072e+00 ? 1.469406e+01 > ? ? ? ?Atom coordinates: ? ? ? 54 ? ? ?C ? ? ? -2.145781e-01 ? -7.135132e+00 ? 2.791953e+01 ? ? ? ? ? ?-1.135499e-01 ? -3.775749e+00 ? 1.477438e+01 > ? ? ? ?Atom coordinates: ? ? ? 55 ? ? ?C ? ? ? 1.253594e+00 ? ?-7.014438e+00 ? 2.569895e+01 ? ? ? ? ? ?6.633731e-01 ? ?-3.711881e+00 ? 1.359930e+01 > ? ? ? ?Atom coordinates: ? ? ? 56 ? ? ?C ? ? ? 3.755425e+00 ? ?-6.008379e+00 ? 2.584799e+01 ? ? ? ? ? ?1.987286e+00 ? ?-3.179497e+00 ? 1.367817e+01 > ? ? ? ?Atom coordinates: ? ? ? 57 ? ? ?C ? ? ? 4.899007e+00 ? ?-5.065329e+00 ? 2.359811e+01 ? ? ? ? ? ?2.592443e+00 ? ?-2.680456e+00 ? 1.248758e+01 > ? ? ? ?Atom coordinates: ? ? ? 58 ? ? ?C ? ? ? 6.403681e+00 ? ?-2.871293e+00 ? 2.374341e+01 ? ? ? ? ? ?3.388682e+00 ? ?-1.519423e+00 ? 1.256447e+01 > ? ? ? ?Atom coordinates: ? ? ? 59 ? ? ?C ? ? ? 6.869550e+00 ? ?-1.461518e+00 ? 2.148281e+01 ? ? ? ? ? ?3.635209e+00 ? ?-7.734021e-01 ? 1.136821e+01 > ? ? ? ?Atom coordinates: ? ? ? 60 ? ? ?C ? ? ? 6.900219e+00 ? ?1.213300e+00 ? ?2.162140e+01 ? ? ? ? ? ?3.651439e+00 ? ?6.420506e-01 ? ?1.144155e+01 > ? ? ? ?Atom coordinates: ? ? ? 61 ? ? ?C ? ? ? 6.515408e+00 ? ?2.628847e+00 ? ?1.938119e+01 ? ? ? ? ? ?3.447806e+00 ? ?1.391126e+00 ? ?1.025608e+01 > ? ? ? ?Atom coordinates: ? ? ? 62 ? ? ?C ? ? ? 5.047861e+00 ? ?4.889965e+00 ? ?1.951233e+01 ? ? ? ? ? ?2.671213e+00 ? ?2.587658e+00 ? ?1.032548e+01 > ? ? ? ?Atom coordinates: ? ? ? 63 ? ? ?C ? ? ? 3.927459e+00 ? ?5.828780e+00 ? ?1.726493e+01 ? ? ? ? ? ?2.078322e+00 ? ?3.084457e+00 ? ?9.136207e+00 > ? ? ? ?Atom coordinates: ? ? ? 64 ? ? ?C ? ? ? 1.472595e+00 ? ?6.894604e+00 ? ?1.739242e+01 ? ? ? ? ? ?7.792637e-01 ? ?3.648467e+00 ? ?9.203671e+00 > ? ? ? ?Atom coordinates: ? ? ? 65 ? ? ?C ? ? ? 1.415631e-02 ? ?7.061968e+00 ? ?1.512616e+01 ? ? ? ? ? ?7.491195e-03 ? ?3.737032e+00 ? ?8.004420e+00 > ? ? ? ?Atom coordinates: ? ? ? 66 ? ? ?C ? ? ? -1.788657e+00 ? 6.820584e+00 ? ?3.383087e+01 ? ? ? ? ? ?-9.465163e-01 ? 3.609297e+00 ? ?1.790253e+01 > ? ? ? ?Atom coordinates: ? ? ? 67 ? ? ?C ? ? ? -3.154958e+00 ? 6.337714e+00 ? ?3.159172e+01 ? ? ? ? ? ?-1.669532e+00 ? 3.353774e+00 ? ?1.671762e+01 > ? ? ? ?Atom coordinates: ? ? ? 68 ? ? ?C ? ? ? -5.326258e+00 ? 4.792845e+00 ? ?3.173538e+01 ? ? ? ? ? ?-2.818534e+00 ? 2.536264e+00 ? ?1.679364e+01 > ? ? ? ?Atom coordinates: ? ? ? 69 ? ? ?C ? ? ? -6.213590e+00 ? 3.637099e+00 ? ?2.944622e+01 ? ? ? ? ? ?-3.288090e+00 ? 1.924670e+00 ? ?1.558227e+01 > ? ? ? ?Atom coordinates: ? ? ? 70 ? ? ?C ? ? ? -7.136605e+00 ? 1.152083e+00 ? ?2.957527e+01 ? ? ? ? ? ?-3.776529e+00 ? 6.096559e-01 ? ?1.565056e+01 > ? ? ? ?Atom coordinates: ? ? ? 71 ? ? ?C ? ? ? -7.262070e+00 ? -3.114220e-01 ? 2.732653e+01 ? ? ? ? ? ?-3.842922e+00 ? -1.647974e-01 ? 1.446058e+01 > ? ? ? ?Atom coordinates: ? ? ? 72 ? ? ?C ? ? ? -6.639508e+00 ? -2.937231e+00 ? 2.746520e+01 ? ? ? ? ? ?-3.513476e+00 ? -1.554316e+00 ? 1.453396e+01 > ? ? ? ?Atom coordinates: ? ? ? 73 ? ? ?C ? ? ? -5.893300e+00 ? -4.201864e+00 ? 2.524273e+01 ? ? ? ? ? ?-3.118600e+00 ? -2.223531e+00 ? 1.335788e+01 > ? ? ? ?Atom coordinates: ? ? ? 74 ? ? ?C ? ? ? -3.929920e+00 ? -6.043327e+00 ? 2.539089e+01 ? ? ? ? ? ?-2.079624e+00 ? -3.197991e+00 ? 1.343628e+01 > ? ? ? ?Atom coordinates: ? ? ? 75 ? ? ?C ? ? ? -2.584319e+00 ? -6.677425e+00 ? 2.313836e+01 ? ? ? ? ? ?-1.367563e+00 ? -3.533541e+00 ? 1.224429e+01 > ? ? ? ?Atom coordinates: ? ? ? 76 ? ? ?C ? ? ? 3.714211e-02 ? ?-7.121666e+00 ? 2.329025e+01 ? ? ? ? ? ?1.965476e-02 ? ?-3.768623e+00 ? 1.232467e+01 > ? ? ? ?Atom coordinates: ? ? ? 77 ? ? ?C ? ? ? 1.517878e+00 ? ?-6.955050e+00 ? 2.103769e+01 ? ? ? ? ? ?8.032267e-01 ? ?-3.680454e+00 ? 1.113266e+01 > ? ? ? ?Atom coordinates: ? ? ? 78 ? ? ?C ? ? ? 3.967243e+00 ? ?-5.865797e+00 ? 2.118682e+01 ? ? ? ? ? ?2.099374e+00 ? ?-3.104046e+00 ? 1.121158e+01 > ? ? ? ?Atom coordinates: ? ? ? 79 ? ? ?C ? ? ? 5.095482e+00 ? ?-4.916638e+00 ? 1.895552e+01 ? ? ? ? ? ?2.696413e+00 ? ?-2.601773e+00 ? 1.003083e+01 > ? ? ? ?Atom coordinates: ? ? ? 80 ? ? ?C ? ? ? 6.540702e+00 ? ?-2.642715e+00 ? 1.909908e+01 ? ? ? ? ? ?3.461190e+00 ? ?-1.398465e+00 ? 1.010680e+01 > ? ? ? ?Atom coordinates: ? ? ? 81 ? ? ?C ? ? ? 6.928562e+00 ? ?-1.221039e+00 ? 1.685351e+01 ? ? ? ? ? ?3.666437e+00 ? ?-6.461462e-01 ? 8.918493e+00 > ? ? ? ?Atom coordinates: ? ? ? 82 ? ? ?C ? ? ? 6.870682e+00 ? ?1.449245e+00 ? ?1.699193e+01 ? ? ? ? ? ?3.635808e+00 ? ?7.669074e-01 ? ?8.991742e+00 > ? ? ? ?Atom coordinates: ? ? ? 83 ? ? ?C ? ? ? 6.420629e+00 ? ?2.855714e+00 ? ?1.473089e+01 ? ? ? ? ? ?3.397651e+00 ? ?1.511179e+00 ? ?7.795253e+00 > ? ? ? ?Atom coordinates: ? ? ? 84 ? ? ?C ? ? ? 4.891545e+00 ? ?5.045446e+00 ? ?1.486302e+01 ? ? ? ? ? ?2.588494e+00 ? ?2.669935e+00 ? ?7.865170e+00 > ? ? ? ?Atom coordinates: ? ? ? 85 ? ? ?C ? ? ? 3.754835e+00 ? ?5.969980e+00 ? ?1.261179e+01 ? ? ? ? ? ?1.986973e+00 ? ?3.159177e+00 ? ?6.673873e+00 > ? ? ? ?Atom coordinates: ? ? ? 86 ? ? ?C ? ? ? 1.252909e+00 ? ?6.955084e+00 ? ?1.273797e+01 ? ? ? ? ? ?6.630107e-01 ? ?3.680472e+00 ? ?6.740643e+00 > ? ? ? ?Atom coordinates: ? ? ? 87 ? ? ?C ? ? ? -2.004745e-01 ? 7.073142e+00 ? ?1.048892e+01 ? ? ? ? ? ?-1.060865e-01 ? 3.742946e+00 ? ?5.550498e+00 > ? ? ? ?Atom coordinates: ? ? ? 88 ? ? ?C ? ? ? -1.986904e+00 ? 6.784087e+00 ? ?2.917658e+01 ? ? ? ? ? ?-1.051424e+00 ? 3.589984e+00 ? ?1.543958e+01 > ? ? ? ?Atom coordinates: ? ? ? 89 ? ? ?C ? ? ? -3.360402e+00 ? 6.304238e+00 ? ?2.693175e+01 ? ? ? ? ? ?-1.778248e+00 ? 3.336059e+00 ? ?1.425167e+01 > ? ? ? ?Atom coordinates: ? ? ? 90 ? ? ?C ? ? ? -5.501166e+00 ? 4.653615e+00 ? ?2.705847e+01 ? ? ? ? ? ?-2.911092e+00 ? 2.462587e+00 ? ?1.431872e+01 > ? ? ? ?Atom coordinates: ? ? ? 91 ? ? ?C ? ? ? -6.326583e+00 ? 3.455600e+00 ? ?2.481986e+01 ? ? ? ? ? ?-3.347884e+00 ? 1.828625e+00 ? ?1.313411e+01 > ? ? ? ?Atom coordinates: ? ? ? 92 ? ? ?C ? ? ? -7.182934e+00 ? 9.129549e-01 ? ?2.495131e+01 ? ? ? ? ? ?-3.801045e+00 ? 4.831149e-01 ? ?1.320366e+01 > ? ? ? ?Atom coordinates: ? ? ? 93 ? ? ?C ? ? ? -7.193958e+00 ? -5.672006e-01 ? 2.268850e+01 ? ? ? ? ? ?-3.806879e+00 ? -3.001496e-01 ? 1.200623e+01 > ? ? ? ?Atom coordinates: ? ? ? 94 ? ? ?C ? ? ? -6.497159e+00 ? -3.133855e+00 ? 2.283092e+01 ? ? ? ? ? ?-3.438148e+00 ? -1.658365e+00 ? 1.208160e+01 > ? ? ? ?Atom coordinates: ? ? ? 95 ? ? ?C ? ? ? -5.718818e+00 ? -4.397887e+00 ? 2.058132e+01 ? ? ? ? ? ?-3.026268e+00 ? -2.327262e+00 ? 1.089116e+01 > ? ? ? ?Atom coordinates: ? ? ? 96 ? ? ?C ? ? ? -3.696118e+00 ? -6.166227e+00 ? 2.072945e+01 ? ? ? ? ? ?-1.955902e+00 ? -3.263027e+00 ? 1.096955e+01 > ? ? ? ?Atom coordinates: ? ? ? 97 ? ? ?C ? ? ? -2.352436e+00 ? -6.776979e+00 ? 1.850148e+01 ? ? ? ? ? ?-1.244855e+00 ? -3.586223e+00 ? 9.790560e+00 > ? ? ? ?Atom coordinates: ? ? ? 98 ? ? ?C ? ? ? 3.147573e-01 ? ?-7.136168e+00 ? 1.865215e+01 ? ? ? ? ? ?1.665624e-01 ? ?-3.776297e+00 ? 9.870292e+00 > ? ? ? ?Atom coordinates: ? ? ? 99 ? ? ?C ? ? ? 1.776785e+00 ? ?-6.885695e+00 ? 1.640713e+01 ? ? ? ? ? ?9.402339e-01 ? ?-3.643753e+00 ? 8.682281e+00 > ? ? ? ?Atom coordinates: ? ? ? 100 ? ? C ? ? ? 4.175566e+00 ? ?-5.721616e+00 ? 1.655661e+01 ? ? ? ? ? ?2.209614e+00 ? ?-3.027749e+00 ? 8.761380e+00 > ? ? ? ?Atom coordinates: ? ? ? 101 ? ? C ? ? ? 5.275658e+00 ? ?-4.721597e+00 ? 1.430274e+01 ? ? ? ? ? ?2.791758e+00 ? ?-2.498561e+00 ? 7.568683e+00 > ? ? ? ?Atom coordinates: ? ? ? 102 ? ? C ? ? ? 6.629366e+00 ? ?-2.416172e+00 ? 1.444689e+01 ? ? ? ? ? ?3.508109e+00 ? ?-1.278583e+00 ? 7.644965e+00 > ? ? ? ?Atom coordinates: ? ? ? 103 ? ? C ? ? ? 6.996786e+00 ? ?-9.888446e-01 ? 1.220525e+01 ? ? ? ? ? ?3.702540e+00 ? ?-5.232740e-01 ? 6.458739e+00 > ? ? ? ?Atom coordinates: ? ? ? 104 ? ? C ? ? ? 6.845168e+00 ? ?1.696496e+00 ? ?1.234234e+01 ? ? ? ? ? ?3.622307e+00 ? ?8.977470e-01 ? ?6.531286e+00 > ? ? ? ?Atom coordinates: ? ? ? 105 ? ? C ? ? ? 6.344901e+00 ? ?3.075206e+00 ? ?1.009628e+01 ? ? ? ? ? ?3.357577e+00 ? ?1.627329e+00 ? ?5.342722e+00 > ? ? ? ?Atom coordinates: ? ? ? 106 ? ? C ? ? ? 4.739168e+00 ? ?5.220234e+00 ? ?1.022757e+01 ? ? ? ? ? ?2.507860e+00 ? ?2.762429e+00 ? ?5.412195e+00 > ? ? ? ?Atom coordinates: ? ? ? 107 ? ? C ? ? ? 3.557633e+00 ? ?6.091212e+00 ? ?7.967701e+00 ? ? ? ? ? ?1.882618e+00 ? ?3.223331e+00 ? ?4.216325e+00 > ? ? ? ?Atom coordinates: ? ? ? 108 ? ? C ? ? ? 1.039966e+00 ? ?6.985564e+00 ? ?8.094548e+00 ? ? ? ? ? ?5.503263e-01 ? ?3.696601e+00 ? ?4.283450e+00 > ? ? ? ?Atom coordinates: ? ? ? 109 ? ? C ? ? ? -4.224161e-01 ? 7.064484e+00 ? ?5.836885e+00 ? ? ? ? ? ?-2.235329e-01 ? 3.738364e+00 ? ?3.088746e+00 > ? ? ? ?Atom coordinates: ? ? ? 110 ? ? C ? ? ? -2.201186e+00 ? 6.747870e+00 ? ?2.455456e+01 ? ? ? ? ? ?-1.164818e+00 ? 3.570819e+00 ? ?1.299371e+01 > ? ? ? ?Atom coordinates: ? ? ? 111 ? ? C ? ? ? -3.552503e+00 ? 6.166985e+00 ? ?2.228313e+01 ? ? ? ? ? ?-1.879903e+00 ? 3.263428e+00 ? ?1.179173e+01 > ? ? ? ?Atom coordinates: ? ? ? 112 ? ? C ? ? ? -5.601915e+00 ? 4.465677e+00 ? ?2.241155e+01 ? ? ? ? ? ?-2.964406e+00 ? 2.363135e+00 ? ?1.185968e+01 > ? ? ? ?Atom coordinates: ? ? ? 113 ? ? C ? ? ? -6.419540e+00 ? 3.247572e+00 ? ?2.015845e+01 ? ? ? ? ? ?-3.397074e+00 ? 1.718541e+00 ? ?1.066739e+01 > ? ? ? ?Atom coordinates: ? ? ? 114 ? ? C ? ? ? -7.186331e+00 ? 6.667069e-01 ? ?2.029060e+01 ? ? ? ? ? ?-3.802842e+00 ? 3.528061e-01 ? ?1.073732e+01 > ? ? ? ?Atom coordinates: ? ? ? 115 ? ? C ? ? ? -7.163248e+00 ? -7.992208e-01 ? 1.805568e+01 ? ? ? ? ? ?-3.790627e+00 ? -4.229295e-01 ? 9.554656e+00 > ? ? ? ?Atom coordinates: ? ? ? 116 ? ? C ? ? ? -6.374036e+00 ? -3.368318e+00 ? 1.819776e+01 ? ? ? ? ? ?-3.372994e+00 ? -1.782437e+00 ? 9.629839e+00 > ? ? ? ?Atom coordinates: ? ? ? 117 ? ? C ? ? ? -5.525784e+00 ? -4.583645e+00 ? 1.594721e+01 ? ? ? ? ? ?-2.924119e+00 ? -2.425560e+00 ? 8.438899e+00 > ? ? ? ?Atom coordinates: ? ? ? 118 ? ? C ? ? ? -3.463170e+00 ? -6.271728e+00 ? 1.609651e+01 ? ? ? ? ? ?-1.832631e+00 ? -3.318856e+00 ? 8.517904e+00 > ? ? ? ?Atom coordinates: ? ? ? 119 ? ? C ? ? ? -2.090698e+00 ? -6.846631e+00 ? 1.384683e+01 ? ? ? ? ? ?-1.106350e+00 ? -3.623081e+00 ? 7.327428e+00 > ? ? ? ?Atom coordinates: ? ? ? 120 ? ? C ? ? ? 5.740911e-01 ? ?-7.110527e+00 ? 1.399742e+01 ? ? ? ? ? ?3.037959e-01 ? ?-3.762729e+00 ? 7.407115e+00 > ? ? ? ?Atom coordinates: ? ? ? 121 ? ? C ? ? ? 2.028286e+00 ? ?-6.837625e+00 ? 1.176268e+01 ? ? ? ? ? ?1.073323e+00 ? ?-3.618315e+00 ? 6.224543e+00 > ? ? ? ?Atom coordinates: ? ? ? 122 ? ? C ? ? ? 4.404396e+00 ? ?-5.579158e+00 ? 1.191092e+01 ? ? ? ? ? ?2.330706e+00 ? ?-2.952363e+00 ? 6.302987e+00 > ? ? ? ?Atom coordinates: ? ? ? 123 ? ? C ? ? ? 5.453126e+00 ? ?-4.537825e+00 ? 9.669242e+00 ? ? ? ? ? ?2.885670e+00 ? ?-2.401313e+00 ? 5.116742e+00 > ? ? ? ?Atom coordinates: ? ? ? 124 ? ? C ? ? ? 6.729250e+00 ? ?-2.186172e+00 ? 9.813315e+00 ? ? ? ? ? ?3.560966e+00 ? ?-1.156872e+00 ? 5.192983e+00 > ? ? ? ?Atom coordinates: ? ? ? 125 ? ? C ? ? ? 7.034532e+00 ? ?-7.389796e-01 ? 7.560066e+00 ? ? ? ? ? ?3.722514e+00 ? ?-3.910512e-01 ? 4.000615e+00 > ? ? ? ?Atom coordinates: ? ? ? 126 ? ? C ? ? ? 6.793020e+00 ? ?1.922510e+00 ? ?7.697452e+00 ? ? ? ? ? ?3.594711e+00 ? ?1.017348e+00 ? ?4.073316e+00 > ? ? ? ?Atom coordinates: ? ? ? 127 ? ? C ? ? ? 6.259268e+00 ? ?3.292985e+00 ? ?5.446356e+00 ? ? ? ? ? ?3.312262e+00 ? ?1.742572e+00 ? ?2.882088e+00 > ? ? ? ?Atom coordinates: ? ? ? 128 ? ? C ? ? ? 4.578139e+00 ? ?5.384125e+00 ? ?5.576721e+00 ? ? ? ? ? ?2.422647e+00 ? ?2.849156e+00 ? ?2.951074e+00 > ? ? ? ?Atom coordinates: ? ? ? 129 ? ? C ? ? ? 3.376205e+00 ? ?6.216354e+00 ? ?3.325969e+00 ? ? ? ? ? ?1.786611e+00 ? ?3.289553e+00 ? ?1.760027e+00 > ? ? ? ?Atom coordinates: ? ? ? 130 ? ? C ? ? ? 8.179144e-01 ? ?7.028424e+00 ? ?3.452017e+00 ? ? ? ? ? ?4.328217e-01 ? ?3.719282e+00 ? ?1.826729e+00 > ? ? ? ?Atom coordinates: ? ? ? 131 ? ? C ? ? ? -6.441850e-01 ? 7.043318e+00 ? ?1.195815e+00 ? ? ? ? ? ?-3.408880e-01 ? 3.727163e+00 ? ?6.327980e-01 > ? ? ? ?Atom coordinates: ? ? ? 132 ? ? C ? ? ? -2.422527e+00 ? 6.687025e+00 ? ?1.989694e+01 ? ? ? ? ? ?-1.281946e+00 ? 3.538621e+00 ? ?1.052901e+01 > ? ? ? ?Atom coordinates: ? ? ? 133 ? ? C ? ? ? -3.738109e+00 ? 6.062695e+00 ? ?1.765168e+01 ? ? ? ? ? ?-1.978122e+00 ? 3.208240e+00 ? ?9.340865e+00 > ? ? ? ?Atom coordinates: ? ? ? 134 ? ? C ? ? ? -5.741699e+00 ? 4.279439e+00 ? ?1.777952e+01 ? ? ? ? ? ?-3.038376e+00 ? 2.264582e+00 ? ?9.408516e+00 > ? ? ? ?Atom coordinates: ? ? ? 135 ? ? C ? ? ? -6.489894e+00 ? 3.012843e+00 ? ?1.551769e+01 ? ? ? ? ? ?-3.434304e+00 ? 1.594328e+00 ? ?8.211605e+00 > ? ? ? ?Atom coordinates: ? ? ? 136 ? ? C ? ? ? -7.162083e+00 ? 4.330802e-01 ? ?1.565266e+01 ? ? ? ? ? ?-3.790011e+00 ? 2.291762e-01 ? ?8.283030e+00 > ? ? ? ?Atom coordinates: ? ? ? 137 ? ? C ? ? ? -7.105346e+00 ? -1.043056e+00 ? 1.340018e+01 ? ? ? ? ? ?-3.759987e+00 ? -5.519615e-01 ? 7.091071e+00 > ? ? ? ?Atom coordinates: ? ? ? 138 ? ? C ? ? ? -6.228987e+00 ? -3.578305e+00 ? 1.354260e+01 ? ? ? ? ? ?-3.296238e+00 ? -1.893558e+00 ? 7.166437e+00 > ? ? ? ?Atom coordinates: ? ? ? 139 ? ? C ? ? ? -5.361445e+00 ? -4.771743e+00 ? 1.130673e+01 ? ? ? ? ? ?-2.837154e+00 ? -2.525098e+00 ? 5.983266e+00 > ? ? ? ?Atom coordinates: ? ? ? 140 ? ? C ? ? ? -3.225185e+00 ? -6.402784e+00 ? 1.145511e+01 ? ? ? ? ? ?-1.706695e+00 ? -3.388207e+00 ? 6.061785e+00 > ? ? ? ?Atom coordinates: ? ? ? 141 ? ? C ? ? ? -1.832273e+00 ? -6.909766e+00 ? 9.212500e+00 ? ? ? ? ? ?-9.695972e-01 ? -3.656491e+00 ? 4.875045e+00 > ? ? ? ?Atom coordinates: ? ? ? 142 ? ? C ? ? ? 8.348302e-01 ? ?-7.084983e+00 ? 9.363580e+00 ? ? ? ? ? ?4.417731e-01 ? ?-3.749212e+00 ? 4.954993e+00 > ? ? ? ?Atom coordinates: ? ? ? 143 ? ? C ? ? ? 2.284202e+00 ? ?-6.751963e+00 ? 7.115582e+00 ? ? ? ? ? ?1.208747e+00 ? ?-3.572985e+00 ? 3.765404e+00 > ? ? ? ?Atom coordinates: ? ? ? 144 ? ? C ? ? ? 4.601322e+00 ? ?-5.419286e+00 ? 7.264750e+00 ? ? ? ? ? ?2.434915e+00 ? ?-2.867763e+00 ? 3.844340e+00 > ? ? ? ?Atom coordinates: ? ? ? 145 ? ? C ? ? ? 5.628018e+00 ? ?-4.352340e+00 ? 5.021688e+00 ? ? ? ? ? ?2.978219e+00 ? ?-2.303159e+00 ? 2.657363e+00 > ? ? ? ?Atom coordinates: ? ? ? 146 ? ? C ? ? ? 6.824295e+00 ? ?-1.950818e+00 ? 5.165545e+00 ? ? ? ? ? ?3.611261e+00 ? ?-1.032329e+00 ? 2.733489e+00 > ? ? ? ?Atom coordinates: ? ? ? 147 ? ? C ? ? ? 7.080900e+00 ? ?-5.005412e-01 ? 2.920823e+00 ? ? ? ? ? ?3.747051e+00 ? ?-2.648750e-01 ? 1.545633e+00 > ? ? ? ?Atom coordinates: ? ? ? 148 ? ? C ? ? ? 6.749341e+00 ? ?2.160800e+00 ? ?3.057666e+00 ? ? ? ? ? ?3.571598e+00 ? ?1.143446e+00 ? ?1.618047e+00 > ? ? ? ?Atom coordinates: ? ? ? 149 ? ? C ? ? ? 6.157227e+00 ? ?3.505837e+00 ? ?8.052476e-01 ? ? ? ? ? ?3.258264e+00 ? ?1.855209e+00 ? ?4.261187e-01 > ? ? ? ?Atom coordinates: ? ? ? 150 ? ? C ? ? ? 4.411622e+00 ? ?5.533180e+00 ? ?9.354193e-01 ? ? ? ? ? ?2.334530e+00 ? ?2.928033e+00 ? ?4.950026e-01 > ? ? ? ?Atom coordinates: ? ? ? 151 ? ? C ? ? ? 3.177603e+00 ? ?6.326070e+00 ? ?-1.321871e+00 ? ? ? ? ? 1.681515e+00 ? ?3.347612e+00 ? ?-6.995039e-01 > ? ? ? ?Atom coordinates: ? ? ? 152 ? ? C ? ? ? 6.000771e-01 ? ?7.047267e+00 ? ?-1.195817e+00 ? ? ? ? ? 3.175471e-01 ? ?3.729253e+00 ? ?-6.327993e-01 > ? ? ? ?Atom coordinates: ? ? ? 153 ? ? C ? ? ? -8.619034e-01 ? 7.023114e+00 ? ?-3.452040e+00 ? ? ? ? ? -4.560996e-01 ? 3.716472e+00 ? ?-1.826741e+00 > ? ? ? ?Atom coordinates: ? ? ? 154 ? ? C ? ? ? -2.612462e+00 ? 6.593510e+00 ? ?1.525195e+01 ? ? ? ? ? ?-1.382455e+00 ? 3.489135e+00 ? ?8.070984e+00 > ? ? ? ?Atom coordinates: ? ? ? 155 ? ? C ? ? ? -3.923042e+00 ? 5.939907e+00 ? ?1.299571e+01 ? ? ? ? ? ?-2.075984e+00 ? 3.143263e+00 ? ?6.877033e+00 > ? ? ? ?Atom coordinates: ? ? ? 156 ? ? C ? ? ? -5.864383e+00 ? 4.082896e+00 ? ?1.312342e+01 ? ? ? ? ? ?-3.103298e+00 ? 2.160575e+00 ? ?6.944612e+00 > ? ? ? ?Atom coordinates: ? ? ? 157 ? ? C ? ? ? -6.575396e+00 ? 2.804289e+00 ? ?1.087929e+01 ? ? ? ? ? ?-3.479550e+00 ? 1.483966e+00 ? ?5.757072e+00 > ? ? ? ?Atom coordinates: ? ? ? 158 ? ? C ? ? ? -7.163939e+00 ? 1.836659e-01 ? ?1.101418e+01 ? ? ? ? ? ?-3.790993e+00 ? 9.719179e-02 ? ?5.828451e+00 > ? ? ? ?Atom coordinates: ? ? ? 159 ? ? C ? ? ? -7.034533e+00 ? -1.285523e+00 ? 8.763561e+00 ? ? ? ? ? ?-3.722515e+00 ? -6.802695e-01 ? 4.637477e+00 > ? ? ? ?Atom coordinates: ? ? ? 160 ? ? C ? ? ? -6.078422e+00 ? -3.780054e+00 ? 8.906915e+00 ? ? ? ? ? ?-3.216562e+00 ? -2.000318e+00 ? 4.713336e+00 > ? ? ? ?Atom coordinates: ? ? ? 161 ? ? C ? ? ? -5.165155e+00 ? -4.949226e+00 ? 6.657796e+00 ? ? ? ? ? ?-2.733282e+00 ? -2.619018e+00 ? 3.523154e+00 > ? ? ? ?Atom coordinates: ? ? ? 162 ? ? C ? ? ? -2.983747e+00 ? -6.498752e+00 ? 6.806604e+00 ? ? ? ? ? ?-1.578931e+00 ? -3.438991e+00 ? 3.601899e+00 > ? ? ? ?Atom coordinates: ? ? ? 163 ? ? C ? ? ? -1.580101e+00 ? -6.974717e+00 ? 4.567046e+00 ? ? ? ? ? ?-8.361536e-01 ? -3.690861e+00 ? 2.416777e+00 > ? ? ? ?Atom coordinates: ? ? ? 164 ? ? C ? ? ? 1.102871e+00 ? ?-7.057972e+00 ? 4.717555e+00 ? ? ? ? ? ?5.836144e-01 ? ?-3.734918e+00 ? 2.496422e+00 > ? ? ? ?Atom coordinates: ? ? ? 165 ? ? C ? ? ? 2.533072e+00 ? ?-6.673595e+00 ? 2.477735e+00 ? ? ? ? ? ?1.340444e+00 ? ?-3.531514e+00 ? 1.311161e+00 > ? ? ? ?Atom coordinates: ? ? ? 166 ? ? C ? ? ? 4.809852e+00 ? ?-5.260033e+00 ? 2.626354e+00 ? ? ? ? ? ?2.545264e+00 ? ?-2.783489e+00 ? 1.389807e+00 > ? ? ? ?Atom coordinates: ? ? ? 167 ? ? C ? ? ? 5.791037e+00 ? ?-4.150000e+00 ? 3.806519e-01 ? ? ? ? ? ?3.064485e+00 ? ?-2.196085e+00 ? 2.014323e-01 > ? ? ? ?Atom coordinates: ? ? ? 168 ? ? C ? ? ? 6.900510e+00 ? ?-1.717208e+00 ? 5.242058e-01 ? ? ? ? ? ?3.651592e+00 ? ?-9.087071e-01 ? 2.773978e-01 > ? ? ? ?Atom coordinates: ? ? ? 169 ? ? C ? ? ? 7.111950e+00 ? ?-2.553797e-01 ? -1.725671e+00 ? ? ? ? ? 3.763482e+00 ? ?-1.351411e-01 ? -9.131857e-01 > ? ? ? ?Atom coordinates: ? ? ? 170 ? ? C ? ? ? 6.688686e+00 ? ?2.388238e+00 ? ?-1.589356e+00 ? ? ? ? ? 3.539500e+00 ? ?1.263801e+00 ? ?-8.410507e-01 > ? ? ? ?Atom coordinates: ? ? ? 171 ? ? C ? ? ? 6.061911e+00 ? ?3.715143e+00 ? ?-3.840410e+00 ? ? ? ? ? 3.207825e+00 ? ?1.965969e+00 ? ?-2.032257e+00 > ? ? ? ?Atom coordinates: ? ? ? 172 ? ? C ? ? ? 4.241315e+00 ? ?5.688499e+00 ? ?-3.711264e+00 ? ? ? ? ? 2.244407e+00 ? ?3.010224e+00 ? ?-1.963916e+00 > ? ? ? ?Atom coordinates: ? ? ? 173 ? ? C ? ? ? 2.983438e+00 ? ?6.432399e+00 ? ?-5.962460e+00 ? ? ? ? ? 1.578767e+00 ? ?3.403879e+00 ? ?-3.155198e+00 > ? ? ? ?Atom coordinates: ? ? ? 174 ? ? C ? ? ? 3.781880e-01 ? ?7.067068e+00 ? ?-5.836936e+00 ? ? ? ? ? 2.001285e-01 ? ?3.739731e+00 ? ?-3.088773e+00 > ? ? ? ?Atom coordinates: ? ? ? 175 ? ? C ? ? ? -1.083652e+00 ? 6.978884e+00 ? ?-8.094563e+00 ? ? ? ? ? -5.734438e-01 ? 3.693066e+00 ? ?-4.283458e+00 > ? ? ? ?Atom coordinates: ? ? ? 176 ? ? C ? ? ? -2.824465e+00 ? 6.512953e+00 ? ?1.061431e+01 ? ? ? ? ? ?-1.494642e+00 ? 3.446506e+00 ? ?5.616851e+00 > ? ? ? ?Atom coordinates: ? ? ? 177 ? ? C ? ? ? -4.100974e+00 ? 5.793318e+00 ? ?8.354641e+00 ? ? ? ? ? ?-2.170142e+00 ? 3.065692e+00 ? ?4.421086e+00 > ? ? ? ?Atom coordinates: ? ? ? 178 ? ? C ? ? ? -5.967358e+00 ? 3.881982e+00 ? ?8.483888e+00 ? ? ? ? ? ?-3.157790e+00 ? 2.054256e+00 ? ?4.489480e+00 > ? ? ? ?Atom coordinates: ? ? ? 179 ? ? C ? ? ? -6.642619e+00 ? 2.574954e+00 ? ?6.228447e+00 ? ? ? ? ? ?-3.515123e+00 ? 1.362607e+00 ? ?3.295952e+00 > ? ? ? ?Atom coordinates: ? ? ? 180 ? ? C ? ? ? -7.138225e+00 ? -5.753610e-02 ? 6.364115e+00 ? ? ? ? ? ?-3.777386e+00 ? -3.044679e-02 ? 3.367745e+00 > ? ? ? ?Atom coordinates: ? ? ? 181 ? ? C ? ? ? -6.975032e+00 ? -1.521146e+00 ? 4.119828e+00 ? ? ? ? ? ?-3.691028e+00 ? -8.049559e-01 ? 2.180119e+00 > ? ? ? ?Atom coordinates: ? ? ? 182 ? ? C ? ? ? -5.929049e+00 ? -3.993784e+00 ? 4.262876e+00 ? ? ? ? ? ?-3.137518e+00 ? -2.113419e+00 ? 2.255817e+00 > ? ? ? ?Atom coordinates: ? ? ? 183 ? ? C ? ? ? -4.973984e+00 ? -5.122244e+00 ? 2.020174e+00 ? ? ? ? ? ?-2.632119e+00 ? -2.710575e+00 ? 1.069030e+00 > ? ? ? ?Atom coordinates: ? ? ? 184 ? ? C ? ? ? -2.739593e+00 ? -6.598940e+00 ? 2.168982e+00 ? ? ? ? ? ?-1.449730e+00 ? -3.492009e+00 ? 1.147776e+00 > ? ? ? ?Atom coordinates: ? ? ? 185 ? ? C ? ? ? -1.314668e+00 ? -7.017473e+00 ? -7.543109e-02 ? ? ? ? ? -6.956924e-01 ? -3.713487e+00 ? -3.991641e-02 > ? ? ? ?Atom coordinates: ? ? ? 186 ? ? C ? ? ? 1.358702e+00 ? ?-7.008936e+00 ? 7.546062e-02 ? ? ? ? ? ?7.189939e-01 ? ?-3.708969e+00 ? 3.993204e-02 > ? ? ? ?Atom coordinates: ? ? ? 187 ? ? C ? ? ? 2.780983e+00 ? ?-6.581421e+00 ? -2.168959e+00 ? ? ? ? ? 1.471633e+00 ? ?-3.482738e+00 ? -1.147764e+00 > ? ? ? ?Atom coordinates: ? ? ? 188 ? ? C ? ? ? 5.006280e+00 ? ?-5.090952e+00 ? -2.020119e+00 ? ? ? ? ? 2.649209e+00 ? ?-2.694016e+00 ? -1.069001e+00 > ? ? ? ?Atom coordinates: ? ? ? 189 ? ? C ? ? ? 5.954329e+00 ? ?-3.956536e+00 ? -4.262803e+00 ? ? ? ? ? 3.150895e+00 ? ?-2.093708e+00 ? -2.255778e+00 > ? ? ? ?Atom coordinates: ? ? ? 190 ? ? C ? ? ? 6.984459e+00 ? ?-1.477559e+00 ? -4.119750e+00 ? ? ? ? ? 3.696016e+00 ? ?-7.818906e-01 ? -2.180078e+00 > ? ? ? ?Atom coordinates: ? ? ? 191 ? ? C ? ? ? 7.138171e+00 ? ?-1.278472e-02 ? -6.364231e+00 ? ? ? ? ? 3.777357e+00 ? ?-6.765382e-03 ? -3.367806e+00 > ? ? ? ?Atom coordinates: ? ? ? 192 ? ? C ? ? ? 6.625596e+00 ? ?2.616138e+00 ? ?-6.228508e+00 ? ? ? ? ? 3.506115e+00 ? ?1.384401e+00 ? ?-3.295984e+00 > ? ? ? ?Atom coordinates: ? ? ? 193 ? ? C ? ? ? 5.942178e+00 ? ?3.918936e+00 ? ?-8.483990e+00 ? ? ? ? ? 3.144465e+00 ? ?2.073812e+00 ? ?-4.489534e+00 > ? ? ? ?Atom coordinates: ? ? ? 194 ? ? C ? ? ? 4.064401e+00 ? ?5.818823e+00 ? ?-8.354646e+00 ? ? ? ? ? 2.150788e+00 ? ?3.079189e+00 ? ?-4.421088e+00 > ? ? ? ?Atom coordinates: ? ? ? 195 ? ? C ? ? ? 2.783424e+00 ? ?6.530453e+00 ? ?-1.061425e+01 ? ? ? ? ? 1.472924e+00 ? ?3.455767e+00 ? ?-5.616819e+00 > ? ? ? ?Atom coordinates: ? ? ? 196 ? ? C ? ? ? 1.562623e-01 ? ?7.074405e+00 ? ?-1.048897e+01 ? ? ? ? ? 8.269043e-02 ? ?3.743614e+00 ? ?-5.550522e+00 > ? ? ? ?Atom coordinates: ? ? ? 197 ? ? C ? ? ? -5.844878e-02 ? 7.060933e+00 ? ?-1.512606e+01 ? ? ? ? ? -3.092976e-02 ? 3.736485e+00 ? ?-8.004366e+00 > ? ? ? ?Atom coordinates: ? ? ? 198 ? ? C ? ? ? -2.899742e-01 ? 7.066598e+00 ? ?-1.977321e+01 ? ? ? ? ? -1.534477e-01 ? 3.739482e+00 ? ?-1.046353e+01 > ? ? ? ?Atom coordinates: ? ? ? 199 ? ? C ? ? ? -5.003203e-01 ? 7.028496e+00 ? ?-2.442944e+01 ? ? ? ? ? -2.647581e-01 ? 3.719320e+00 ? ?-1.292750e+01 > ? ? ? ?Atom coordinates: ? ? ? 200 ? ? C ? ? ? -7.140507e-01 ? 6.984839e+00 ? ?-2.905250e+01 ? ? ? ? ? -3.778594e-01 ? 3.696218e+00 ? ?-1.537392e+01 > ? ? ? ?Atom coordinates: ? ? ? 201 ? ? C ? ? ? -9.588251e-01 ? 6.927904e+00 ? ?-3.372265e+01 ? ? ? ? ? -5.073884e-01 ? 3.666089e+00 ? ?-1.784526e+01 > ? ? ? ?Atom coordinates: ? ? ? 202 ? ? C ? ? ? -3.023560e+00 ? 6.413275e+00 ? ?5.962389e+00 ? ? ? ? ? ?-1.599999e+00 ? 3.393759e+00 ? ?3.155160e+00 > ? ? ? ?Atom coordinates: ? ? ? 203 ? ? C ? ? ? -4.277042e+00 ? 5.661813e+00 ? ?3.711295e+00 ? ? ? ? ? ?-2.263313e+00 ? 2.996103e+00 ? ?1.963933e+00 > ? ? ? ?Atom coordinates: ? ? ? 204 ? ? C ? ? ? -6.085743e+00 ? 3.677484e+00 ? ?3.840549e+00 ? ? ? ? ? ?-3.220437e+00 ? 1.946041e+00 ? ?2.032331e+00 > ? ? ? ?Atom coordinates: ? ? ? 205 ? ? C ? ? ? -6.704160e+00 ? 2.346446e+00 ? ?1.589466e+00 ? ? ? ? ? ?-3.547689e+00 ? 1.241686e+00 ? ?8.411091e-01 > ? ? ? ?Atom coordinates: ? ? ? 206 ? ? C ? ? ? -7.110655e+00 ? -2.998647e-01 ? 1.725824e+00 ? ? ? ? ? ?-3.762796e+00 ? -1.586816e-01 ? 9.132669e-01 > ? ? ? ?Atom coordinates: ? ? ? 207 ? ? C ? ? ? -6.889878e+00 ? -1.760492e+00 ? -5.242468e-01 ? ? ? ? ? -3.645966e+00 ? -9.316121e-01 ? -2.774194e-01 > ? ? ? ?Atom coordinates: ? ? ? 208 ? ? C ? ? ? -5.764545e+00 ? -4.186129e+00 ? -3.805864e-01 ? ? ? ? ? -3.050466e+00 ? -2.215204e+00 ? -2.013976e-01 > ? ? ? ?Atom coordinates: ? ? ? 209 ? ? C ? ? ? -4.776721e+00 ? -5.290247e+00 ? -2.626471e+00 ? ? ? ? ? -2.527732e+00 ? -2.799478e+00 ? -1.389869e+00 > ? ? ? ?Atom coordinates: ? ? ? 210 ? ? C ? ? ? -2.491096e+00 ? -6.689484e+00 ? -2.477681e+00 ? ? ? ? ? -1.318231e+00 ? -3.539923e+00 ? -1.311132e+00 > ? ? ? ?Atom coordinates: ? ? ? 211 ? ? C ? ? ? -1.058511e+00 ? -7.064780e+00 ? -4.717545e+00 ? ? ? ? ? -5.601396e-01 ? -3.738520e+00 ? -2.496417e+00 > ? ? ? ?Atom coordinates: ? ? ? 212 ? ? C ? ? ? 1.623875e+00 ? ?-6.964467e+00 ? -4.567029e+00 ? ? ? ? ? 8.593176e-01 ? ?-3.685437e+00 ? -2.416767e+00 > ? ? ? ?Atom coordinates: ? ? ? 213 ? ? C ? ? ? 3.024458e+00 ? ?-6.479658e+00 ? -6.806564e+00 ? ? ? ? ? 1.600474e+00 ? ?-3.428887e+00 ? -3.601878e+00 > ? ? ? ?Atom coordinates: ? ? ? 214 ? ? C ? ? ? 5.196311e+00 ? ?-4.916694e+00 ? -6.657781e+00 ? ? ? ? ? 2.749769e+00 ? ?-2.601802e+00 ? -3.523146e+00 > ? ? ? ?Atom coordinates: ? ? ? 215 ? ? C ? ? ? 6.102270e+00 ? ?-3.741862e+00 ? -8.906886e+00 ? ? ? ? ? 3.229182e+00 ? ?-1.980108e+00 ? -4.713321e+00 > ? ? ? ?Atom coordinates: ? ? ? 216 ? ? C ? ? ? 7.042694e+00 ? ?-1.241331e+00 ? -8.763539e+00 ? ? ? ? ? 3.726833e+00 ? ?-6.568838e-01 ? -4.637465e+00 > ? ? ? ?Atom coordinates: ? ? ? 217 ? ? C ? ? ? 7.162820e+00 ? ?2.287145e-01 ? ?-1.101412e+01 ? ? ? ? ? 3.790401e+00 ? ?1.210305e-01 ? ?-5.828421e+00 > ? ? ? ?Atom coordinates: ? ? ? 218 ? ? C ? ? ? 6.557480e+00 ? ?2.845446e+00 ? ?-1.087928e+01 ? ? ? ? ? 3.470069e+00 ? ?1.505745e+00 ? ?-5.757066e+00 > ? ? ? ?Atom coordinates: ? ? ? 219 ? ? C ? ? ? 5.838495e+00 ? ?4.119244e+00 ? ?-1.312329e+01 ? ? ? ? ? 3.089598e+00 ? ?2.179810e+00 ? ?-6.944546e+00 > ? ? ? ?Atom coordinates: ? ? ? 220 ? ? C ? ? ? 3.885162e+00 ? ?5.963817e+00 ? ?-1.299552e+01 ? ? ? ? ? 2.055939e+00 ? ?3.155916e+00 ? ?-6.876932e+00 > ? ? ? ?Atom coordinates: ? ? ? 221 ? ? C ? ? ? 2.570800e+00 ? ?6.609181e+00 ? ?-1.525204e+01 ? ? ? ? ? 1.360409e+00 ? ?3.497428e+00 ? ?-8.071030e+00 > ? ? ? ?Atom coordinates: ? ? ? 222 ? ? C ? ? ? 3.700011e+00 ? ?6.086217e+00 ? ?-1.765164e+01 ? ? ? ? ? 1.957961e+00 ? ?3.220687e+00 ? ?-9.340847e+00 > ? ? ? ?Atom coordinates: ? ? ? 223 ? ? C ? ? ? 2.380530e+00 ? ?6.702209e+00 ? ?-1.989691e+01 ? ? ? ? ? 1.259722e+00 ? ?3.546656e+00 ? ?-1.052899e+01 > ? ? ? ?Atom coordinates: ? ? ? 224 ? ? C ? ? ? 3.513790e+00 ? ?6.189610e+00 ? ?-2.228297e+01 ? ? ? ? ? 1.859418e+00 ? ?3.275400e+00 ? ?-1.179164e+01 > ? ? ? ?Atom coordinates: ? ? ? 225 ? ? C ? ? ? 2.158867e+00 ? ?6.762023e+00 ? ?-2.455437e+01 ? ? ? ? ? 1.142423e+00 ? ?3.578309e+00 ? ?-1.299361e+01 > ? ? ? ?Atom coordinates: ? ? ? 226 ? ? C ? ? ? 3.320871e+00 ? ?6.325703e+00 ? ?-2.693166e+01 ? ? ? ? ? 1.757329e+00 ? ?3.347418e+00 ? ?-1.425162e+01 > ? ? ? ?Atom coordinates: ? ? ? 227 ? ? C ? ? ? 1.944456e+00 ? ?6.797041e+00 ? ?-2.917638e+01 ? ? ? ? ? 1.028962e+00 ? ?3.596839e+00 ? ?-1.543947e+01 > ? ? ? ?Atom coordinates: ? ? ? 228 ? ? C ? ? ? 3.115346e+00 ? ?6.358136e+00 ? ?-3.159155e+01 ? ? ? ? ? 1.648570e+00 ? ?3.364580e+00 ? ?-1.671753e+01 > ? ? ? ?Atom coordinates: ? ? ? 229 ? ? C ? ? ? 1.746139e+00 ? ?6.832553e+00 ? ?-3.383073e+01 ? ? ? ? ? 9.240170e-01 ? ?3.615631e+00 ? ?-1.790245e+01 > ? ? ? ?Atom coordinates: ? ? ? 230 ? ? C ? ? ? 2.939474e+00 ? ?6.474535e+00 ? ?-3.620194e+01 ? ? ? ? ? 1.555503e+00 ? ?3.426176e+00 ? ?-1.915724e+01 > ? ? ? ?Atom coordinates: ? ? ? 231 ? ? C ? ? ? -3.217071e+00 ? 6.305820e+00 ? ?1.321869e+00 ? ? ? ? ? ?-1.702400e+00 ? 3.336896e+00 ? ?6.995032e-01 > ? ? ? ?Atom coordinates: ? ? ? 232 ? ? C ? ? ? -4.446109e+00 ? 5.505297e+00 ? ?-9.354520e-01 ? ? ? ? ? -2.352779e+00 ? 2.913277e+00 ? ?-4.950199e-01 > ? ? ? ?Atom coordinates: ? ? ? 233 ? ? C ? ? ? -6.179160e+00 ? 3.467257e+00 ? ?-8.052744e-01 ? ? ? ? ? -3.269870e+00 ? 1.834793e+00 ? ?-4.261328e-01 > ? ? ? ?Atom coordinates: ? ? ? 234 ? ? C ? ? ? -6.762847e+00 ? 2.118472e+00 ? ?-3.057767e+00 ? ? ? ? ? -3.578745e+00 ? 1.121047e+00 ? ?-1.618101e+00 > ? ? ? ?Atom coordinates: ? ? ? 235 ? ? C ? ? ? -7.078389e+00 ? -5.450582e-01 ? -2.921072e+00 ? ? ? ? ? -3.745722e+00 ? -2.884324e-01 ? -1.545765e+00 > ? ? ? ?Atom coordinates: ? ? ? 236 ? ? C ? ? ? -6.812686e+00 ? -1.993478e+00 ? -5.165316e+00 ? ? ? ? ? -3.605118e+00 ? -1.054903e+00 ? -2.733367e+00 > ? ? ? ?Atom coordinates: ? ? ? 237 ? ? C ? ? ? -5.601083e+00 ? -4.388255e+00 ? -5.021847e+00 ? ? ? ? ? -2.963965e+00 ? -2.322164e+00 ? -2.657447e+00 > ? ? ? ?Atom coordinates: ? ? ? 238 ? ? C ? ? ? -4.567865e+00 ? -5.448388e+00 ? -7.264432e+00 ? ? ? ? ? -2.417210e+00 ? -2.883163e+00 ? -3.844172e+00 > ? ? ? ?Atom coordinates: ? ? ? 239 ? ? C ? ? ? -2.241626e+00 ? -6.766152e+00 ? -7.115458e+00 ? ? ? ? ? -1.186217e+00 ? -3.580494e+00 ? -3.765338e+00 > ? ? ? ?Atom coordinates: ? ? ? 240 ? ? C ? ? ? -7.902253e-01 ? -7.089991e+00 ? -9.363503e+00 ? ? ? ? ? -4.181692e-01 ? -3.751861e+00 ? -4.954952e+00 > ? ? ? ?Atom coordinates: ? ? ? 241 ? ? C ? ? ? 1.875630e+00 ? ?-6.897860e+00 ? -9.212462e+00 ? ? ? ? ? 9.925404e-01 ? ?-3.650190e+00 ? -4.875025e+00 > ? ? ? ?Atom coordinates: ? ? ? 242 ? ? C ? ? ? 3.265309e+00 ? ?-6.382109e+00 ? -1.145511e+01 ? ? ? ? ? 1.727927e+00 ? ?-3.377267e+00 ? -6.061785e+00 > ? ? ? ?Atom coordinates: ? ? ? 243 ? ? C ? ? ? 5.391453e+00 ? ?-4.737959e+00 ? -1.130675e+01 ? ? ? ? ? 2.853034e+00 ? ?-2.507220e+00 ? -5.983276e+00 > ? ? ? ?Atom coordinates: ? ? ? 244 ? ? C ? ? ? 6.251536e+00 ? ?-3.539175e+00 ? -1.354261e+01 ? ? ? ? ? 3.308170e+00 ? ?-1.872851e+00 ? -7.166438e+00 > ? ? ? ?Atom coordinates: ? ? ? 245 ? ? C ? ? ? 7.111921e+00 ? ?-9.984000e-01 ? -1.340018e+01 ? ? ? ? ? 3.763466e+00 ? ?-5.283305e-01 ? -7.091072e+00 > ? ? ? ?Atom coordinates: ? ? ? 246 ? ? C ? ? ? 7.159271e+00 ? ?4.780391e-01 ? ?-1.565263e+01 ? ? ? ? ? 3.788523e+00 ? ?2.529674e-01 ? ?-8.283015e+00 > ? ? ? ?Atom coordinates: ? ? ? 247 ? ? C ? ? ? 6.470752e+00 ? ?3.053548e+00 ? ?-1.551760e+01 ? ? ? ? ? 3.424175e+00 ? ?1.615868e+00 ? ?-8.211562e+00 > ? ? ? ?Atom coordinates: ? ? ? 248 ? ? C ? ? ? 5.714567e+00 ? ?4.315479e+00 ? ?-1.777947e+01 ? ? ? ? ? 3.024018e+00 ? ?2.283653e+00 ? ?-9.408490e+00 > ? ? ? ?Atom coordinates: ? ? ? 249 ? ? C ? ? ? 6.398868e+00 ? ?3.287853e+00 ? ?-2.015844e+01 ? ? ? ? ? 3.386135e+00 ? ?1.739857e+00 ? ?-1.066739e+01 > ? ? ? ?Atom coordinates: ? ? ? 250 ? ? C ? ? ? 5.573677e+00 ? ?4.500883e+00 ? ?-2.241146e+01 ? ? ? ? ? 2.949463e+00 ? ?2.381765e+00 ? ?-1.185963e+01 > ? ? ? ?Atom coordinates: ? ? ? 251 ? ? C ? ? ? 6.304603e+00 ? ?3.495306e+00 ? ?-2.481985e+01 ? ? ? ? ? 3.336252e+00 ? ?1.849636e+00 ? ?-1.313410e+01 > ? ? ? ?Atom coordinates: ? ? ? 252 ? ? C ? ? ? 5.471820e+00 ? ?4.688260e+00 ? ?-2.705842e+01 ? ? ? ? ? 2.895562e+00 ? ?2.480920e+00 ? ?-1.431870e+01 > ? ? ? ?Atom coordinates: ? ? ? 253 ? ? C ? ? ? 6.190478e+00 ? ?3.676237e+00 ? ?-2.944620e+01 ? ? ? ? ? 3.275860e+00 ? ?1.945381e+00 ? ?-1.558226e+01 > ? ? ? ?Atom coordinates: ? ? ? 254 ? ? C ? ? ? 5.296050e+00 ? ?4.826674e+00 ? ?-3.173531e+01 ? ? ? ? ? 2.802549e+00 ? ?2.554166e+00 ? ?-1.679360e+01 > ? ? ? ?Atom coordinates: ? ? ? 255 ? ? C ? ? ? 6.120766e+00 ? ?3.926351e+00 ? ?-3.412643e+01 ? ? ? ? ? 3.238970e+00 ? ?2.077735e+00 ? ?-1.805893e+01 > ? ? ? ?Atom coordinates: ? ? ? 256 ? ? C ? ? ? 5.184418e+00 ? ?5.097257e+00 ? ?-3.631927e+01 ? ? ? ? ? 2.743476e+00 ? ?2.697352e+00 ? ?-1.921933e+01 > ? ? ? ?Atom coordinates: ? ? ? 257 ? ? C ? ? ? -3.415026e+00 ? 6.194928e+00 ? ?-3.325994e+00 ? ? ? ? ? -1.807154e+00 ? 3.278215e+00 ? ?-1.760040e+00 > ? ? ? ?Atom coordinates: ? ? ? 258 ? ? C ? ? ? -4.611769e+00 ? 5.355268e+00 ? ?-5.576742e+00 ? ? ? ? ? -2.440443e+00 ? 2.833886e+00 ? ?-2.951085e+00 > ? ? ? ?Atom coordinates: ? ? ? 259 ? ? C ? ? ? -6.279913e+00 ? 3.253778e+00 ? ?-5.446382e+00 ? ? ? ? ? -3.323187e+00 ? 1.721825e+00 ? ?-2.882101e+00 > ? ? ? ?Atom coordinates: ? ? ? 260 ? ? C ? ? ? -6.805097e+00 ? 1.880037e+00 ? ?-7.697477e+00 ? ? ? ? ? -3.601102e+00 ? 9.948726e-01 ? ?-4.073329e+00 > ? ? ? ?Atom coordinates: ? ? ? 261 ? ? C ? ? ? -7.029690e+00 ? -7.828976e-01 ? -7.559987e+00 ? ? ? ? ? -3.719951e+00 ? -4.142916e-01 ? -4.000573e+00 > ? ? ? ?Atom coordinates: ? ? ? 262 ? ? C ? ? ? -6.715145e+00 ? -2.228192e+00 ? -9.813303e+00 ? ? ? ? ? -3.553501e+00 ? -1.179109e+00 ? -5.192976e+00 > ? ? ? ?Atom coordinates: ? ? ? 263 ? ? C ? ? ? -5.424845e+00 ? -4.572164e+00 ? -9.669192e+00 ? ? ? ? ? -2.870704e+00 ? -2.419485e+00 ? -5.116716e+00 > ? ? ? ?Atom coordinates: ? ? ? 264 ? ? C ? ? ? -4.369785e+00 ? -5.607362e+00 ? -1.191116e+01 ? ? ? ? ? -2.312391e+00 ? -2.967288e+00 ? -6.303112e+00 > ? ? ? ?Atom coordinates: ? ? ? 265 ? ? C ? ? ? -1.985452e+00 ? -6.850535e+00 ? -1.176278e+01 ? ? ? ? ? -1.050656e+00 ? -3.625147e+00 ? -6.224593e+00 > ? ? ? ?Atom coordinates: ? ? ? 266 ? ? C ? ? ? -5.295388e-01 ? -7.114758e+00 ? -1.399760e+01 ? ? ? ? ? -2.802198e-01 ? -3.764968e+00 ? -7.407209e+00 > ? ? ? ?Atom coordinates: ? ? ? 267 ? ? C ? ? ? 2.133560e+00 ? ?-6.833183e+00 ? -1.384681e+01 ? ? ? ? ? 1.129031e+00 ? ?-3.615965e+00 ? -7.327417e+00 > ? ? ? ?Atom coordinates: ? ? ? 268 ? ? C ? ? ? 3.502412e+00 ? ?-6.249418e+00 ? -1.609644e+01 ? ? ? ? ? 1.853396e+00 ? ?-3.307050e+00 ? -8.517867e+00 > ? ? ? ?Atom coordinates: ? ? ? 269 ? ? C ? ? ? 5.554580e+00 ? ?-4.548782e+00 ? -1.594721e+01 ? ? ? ? ? 2.939357e+00 ? ?-2.407112e+00 ? -8.438898e+00 > ? ? ? ?Atom coordinates: ? ? ? 270 ? ? C ? ? ? 6.395247e+00 ? ?-3.328206e+00 ? -1.819781e+01 ? ? ? ? ? 3.384219e+00 ? ?-1.761211e+00 ? -9.629865e+00 > ? ? ? ?Atom coordinates: ? ? ? 271 ? ? C ? ? ? 7.168211e+00 ? ?-7.542309e-01 ? -1.805573e+01 ? ? ? ? ? 3.793254e+00 ? ?-3.991218e-01 ? -9.554679e+00 > ? ? ? ?Atom coordinates: ? ? ? 272 ? ? C ? ? ? 7.181949e+00 ? ?7.118157e-01 ? ?-2.029064e+01 ? ? ? ? ? 3.800524e+00 ? ?3.766766e-01 ? ?-1.073735e+01 > ? ? ? ?Atom coordinates: ? ? ? 273 ? ? C ? ? ? 7.197329e+00 ? ?-5.219861e-01 ? -2.268856e+01 ? ? ? ? ? 3.808662e+00 ? ?-2.762232e-01 ? -1.200627e+01 > ? ? ? ?Atom coordinates: ? ? ? 274 ? ? C ? ? ? 7.176886e+00 ? ?9.581045e-01 ? ?-2.495137e+01 ? ? ? ? ? 3.797845e+00 ? ?5.070070e-01 ? ?-1.320370e+01 > ? ? ? ?Atom coordinates: ? ? ? 275 ? ? C ? ? ? 7.263676e+00 ? ?-2.657056e-01 ? -2.732666e+01 ? ? ? ? ? 3.843772e+00 ? ?-1.406053e-01 ? -1.446065e+01 > ? ? ? ?Atom coordinates: ? ? ? 276 ? ? C ? ? ? 7.128913e+00 ? ?1.196984e+00 ? ?-2.957535e+01 ? ? ? ? ? 3.772458e+00 ? ?6.334165e-01 ? ?-1.565060e+01 > ? ? ? ?Atom coordinates: ? ? ? 277 ? ? C ? ? ? 7.257963e+00 ? ?-1.826352e-02 ? -3.200332e+01 ? ? ? ? ? 3.840749e+00 ? ?-9.664640e-03 ? -1.693543e+01 > ? ? ? ?Atom coordinates: ? ? ? 278 ? ? C ? ? ? 7.212198e+00 ? ?1.419406e+00 ? ?-3.423279e+01 ? ? ? ? ? 3.816531e+00 ? ?7.511172e-01 ? ?-1.811521e+01 > ? ? ? ?Atom coordinates: ? ? ? 279 ? ? C ? ? ? 7.561910e+00 ? ?1.115622e-01 ? ?-3.655798e+01 ? ? ? ? ? 4.001590e+00 ? ?5.903620e-02 ? ?-1.934565e+01 > ? ? ? ?Atom coordinates: ? ? ? 280 ? ? C ? ? ? -3.595706e+00 ? 6.068685e+00 ? ?-7.967705e+00 ? ? ? ? ? -1.902766e+00 ? 3.211410e+00 ? ?-4.216328e+00 > ? ? ? ?Atom coordinates: ? ? ? 281 ? ? C ? ? ? -4.771834e+00 ? 5.190373e+00 ? ?-1.022758e+01 ? ? ? ? ? -2.525146e+00 ? 2.746627e+00 ? ?-5.412202e+00 > ? ? ? ?Atom coordinates: ? ? ? 282 ? ? C ? ? ? -6.364257e+00 ? 3.035516e+00 ? ?-1.009630e+01 ? ? ? ? ? -3.367820e+00 ? 1.606326e+00 ? ?-5.342731e+00 > ? ? ? ?Atom coordinates: ? ? ? 283 ? ? C ? ? ? -6.855856e+00 ? 1.653699e+00 ? ?-1.234238e+01 ? ? ? ? ? -3.627963e+00 ? 8.750999e-01 ? ?-6.531307e+00 > ? ? ? ?Atom coordinates: ? ? ? 284 ? ? C ? ? ? -6.990197e+00 ? -1.032484e+00 ? -1.220533e+01 ? ? ? ? ? -3.699053e+00 ? -5.463672e-01 ? -6.458785e+00 > ? ? ? ?Atom coordinates: ? ? ? 285 ? ? C ? ? ? -6.613827e+00 ? -2.457401e+00 ? -1.444695e+01 ? ? ? ? ? -3.499887e+00 ? -1.300400e+00 ? -7.644998e+00 > ? ? ? ?Atom coordinates: ? ? ? 286 ? ? C ? ? ? -5.246138e+00 ? -4.755199e+00 ? -1.430269e+01 ? ? ? ? ? -2.776137e+00 ? -2.516343e+00 ? -7.568657e+00 > ? ? ? ?Atom coordinates: ? ? ? 287 ? ? C ? ? ? -4.139886e+00 ? -5.747861e+00 ? -1.655639e+01 ? ? ? ? ? -2.190733e+00 ? -3.041637e+00 ? -8.761265e+00 > ? ? ? ?Atom coordinates: ? ? ? 288 ? ? C ? ? ? -1.733512e+00 ? -6.897807e+00 ? -1.640695e+01 ? ? ? ? ? -9.173349e-01 ? -3.650162e+00 ? -8.682183e+00 > ? ? ? ?Atom coordinates: ? ? ? 289 ? ? C ? ? ? -2.701012e-01 ? -7.138767e+00 ? -1.865198e+01 ? ? ? ? ? -1.429314e-01 ? -3.777673e+00 ? -9.870202e+00 > ? ? ? ?Atom coordinates: ? ? ? 290 ? ? C ? ? ? 2.394967e+00 ? ?-6.762072e+00 ? -1.850154e+01 ? ? ? ? ? 1.267362e+00 ? ?-3.578335e+00 ? -9.790594e+00 > ? ? ? ?Atom coordinates: ? ? ? 291 ? ? C ? ? ? 3.734728e+00 ? ?-6.142910e+00 ? -2.072947e+01 ? ? ? ? ? 1.976333e+00 ? ?-3.250688e+00 ? -1.096956e+01 > ? ? ? ?Atom coordinates: ? ? ? 292 ? ? C ? ? ? 5.746399e+00 ? ?-4.361709e+00 ? -2.058138e+01 ? ? ? ? ? 3.040863e+00 ? ?-2.308117e+00 ? -1.089120e+01 > ? ? ? ?Atom coordinates: ? ? ? 293 ? ? C ? ? ? 6.516784e+00 ? ?-3.092927e+00 ? -2.283101e+01 ? ? ? ? ? 3.448534e+00 ? ?-1.636706e+00 ? -1.208165e+01 > ? ? ? ?Atom coordinates: ? ? ? 294 ? ? C ? ? ? 5.919517e+00 ? ?-4.164619e+00 ? -2.524290e+01 ? ? ? ? ? 3.132473e+00 ? ?-2.203821e+00 ? -1.335797e+01 > ? ? ? ?Atom coordinates: ? ? ? 295 ? ? C ? ? ? 6.657723e+00 ? ?-2.895423e+00 ? -2.746538e+01 ? ? ? ? ? 3.523115e+00 ? ?-1.532192e+00 ? -1.453405e+01 > ? ? ? ?Atom coordinates: ? ? ? 296 ? ? C ? ? ? 6.033451e+00 ? ?-3.948187e+00 ? -2.986967e+01 ? ? ? ? ? 3.192765e+00 ? ?-2.089291e+00 ? -1.580635e+01 > ? ? ? ?Atom coordinates: ? ? ? 297 ? ? C ? ? ? 6.744629e+00 ? ?-2.660420e+00 ? -3.214443e+01 ? ? ? ? ? 3.569104e+00 ? ?-1.407834e+00 ? -1.701010e+01 > ? ? ? ?Atom coordinates: ? ? ? 298 ? ? C ? ? ? 6.270010e+00 ? ?-3.768175e+00 ? -3.451688e+01 ? ? ? ? ? 3.317947e+00 ? ?-1.994032e+00 ? -1.826555e+01 > ? ? ? ?Atom coordinates: ? ? ? 299 ? ? C ? ? ? 7.117006e+00 ? ?-2.433569e+00 ? -3.669586e+01 ? ? ? ? ? 3.766157e+00 ? ?-1.287789e+00 ? -1.941861e+01 > ? ? ? ?Atom coordinates: ? ? ? 300 ? ? C ? ? ? -1.296434e+00 ? 6.946897e+00 ? ?-1.273787e+01 ? ? ? ? ? -6.860433e-01 ? 3.676139e+00 ? ?-6.740591e+00 > ? ? ? ?Atom coordinates: ? ? ? 301 ? ? C ? ? ? -3.792173e+00 ? 5.946250e+00 ? ?-1.261185e+01 ? ? ? ? ? -2.006731e+00 ? 3.146620e+00 ? ?-6.673902e+00 > ? ? ? ?Atom coordinates: ? ? ? 302 ? ? C ? ? ? -4.923139e+00 ? 5.014727e+00 ? ?-1.486303e+01 ? ? ? ? ? -2.605213e+00 ? 2.653679e+00 ? ?-7.865179e+00 > ? ? ? ?Atom coordinates: ? ? ? 303 ? ? C ? ? ? -6.438645e+00 ? 2.815525e+00 ? ?-1.473090e+01 ? ? ? ? ? -3.407184e+00 ? 1.489911e+00 ? ?-7.795259e+00 > ? ? ? ?Atom coordinates: ? ? ? 304 ? ? C ? ? ? -6.879820e+00 ? 1.406251e+00 ? ?-1.699194e+01 ? ? ? ? ? -3.640644e+00 ? 7.441561e-01 ? ?-8.991749e+00 > ? ? ? ?Atom coordinates: ? ? ? 305 ? ? C ? ? ? -6.920614e+00 ? -1.264315e+00 ? -1.685351e+01 ? ? ? ? ? -3.662231e+00 ? -6.690468e-01 ? -8.918492e+00 > ? ? ? ?Atom coordinates: ? ? ? 306 ? ? C ? ? ? -6.523820e+00 ? -2.683528e+00 ? -1.909910e+01 ? ? ? ? ? -3.452257e+00 ? -1.420062e+00 ? -1.010681e+01 > ? ? ? ?Atom coordinates: ? ? ? 307 ? ? C ? ? ? -5.064558e+00 ? -4.948346e+00 ? -1.895550e+01 ? ? ? ? ? -2.680049e+00 ? -2.618552e+00 ? -1.003082e+01 > ? ? ? ?Atom coordinates: ? ? ? 308 ? ? C ? ? ? -3.930476e+00 ? -5.890489e+00 ? -2.118684e+01 ? ? ? ? ? -2.079918e+00 ? -3.117112e+00 ? -1.121159e+01 > ? ? ? ?Atom coordinates: ? ? ? 309 ? ? C ? ? ? -1.474317e+00 ? -6.964654e+00 ? -2.103767e+01 ? ? ? ? ? -7.801748e-01 ? -3.685536e+00 ? -1.113265e+01 > ? ? ? ?Atom coordinates: ? ? ? 310 ? ? C ? ? ? 7.808506e-03 ? ?-7.122527e+00 ? -2.329032e+01 ? ? ? ? ? 4.132084e-03 ? ?-3.769079e+00 ? -1.232471e+01 > ? ? ? ?Atom coordinates: ? ? ? 311 ? ? C ? ? ? 2.626137e+00 ? ?-6.661981e+00 ? -2.313851e+01 ? ? ? ? ? 1.389692e+00 ? ?-3.525369e+00 ? -1.224437e+01 > ? ? ? ?Atom coordinates: ? ? ? 312 ? ? C ? ? ? 3.967488e+00 ? ?-6.018296e+00 ? -2.539096e+01 ? ? ? ? ? 2.099504e+00 ? ?-3.184745e+00 ? -1.343632e+01 > ? ? ? ?Atom coordinates: ? ? ? 313 ? ? C ? ? ? 2.891672e+00 ? ?-6.580728e+00 ? -2.776777e+01 ? ? ? ? ? 1.530207e+00 ? ?-3.482371e+00 ? -1.469407e+01 > ? ? ? ?Atom coordinates: ? ? ? 314 ? ? C ? ? ? 4.172945e+00 ? ?-5.826974e+00 ? -3.001928e+01 ? ? ? ? ? 2.208227e+00 ? ?-3.083502e+00 ? -1.588552e+01 > ? ? ? ?Atom coordinates: ? ? ? 315 ? ? C ? ? ? 3.134218e+00 ? ?-6.437173e+00 ? -3.244628e+01 ? ? ? ? ? 1.658557e+00 ? ?-3.406405e+00 ? -1.716983e+01 > ? ? ? ?Atom coordinates: ? ? ? 316 ? ? C ? ? ? 4.425155e+00 ? ?-5.757828e+00 ? -3.466562e+01 ? ? ? ? ? 2.341691e+00 ? ?-3.046911e+00 ? -1.834425e+01 > ? ? ? ?Atom coordinates: ? ? ? 317 ? ? C ? ? ? 3.388052e+00 ? ?-6.600131e+00 ? -3.701146e+01 ? ? ? ? ? 1.792880e+00 ? ?-3.492639e+00 ? -1.958562e+01 > ? ? ? ?Atom coordinates: ? ? ? 318 ? ? C ? ? ? -1.515898e+00 ? 6.884885e+00 ? ?-1.739256e+01 ? ? ? ? ? -8.021784e-01 ? 3.643324e+00 ? ?-9.203747e+00 > ? ? ? ?Atom coordinates: ? ? ? 319 ? ? C ? ? ? -3.963901e+00 ? 5.804143e+00 ? ?-1.726501e+01 ? ? ? ? ? -2.097606e+00 ? 3.071420e+00 ? ?-9.136251e+00 > ? ? ? ?Atom coordinates: ? ? ? 320 ? ? C ? ? ? -5.078488e+00 ? 4.858407e+00 ? ?-1.951236e+01 ? ? ? ? ? -2.687420e+00 ? 2.570958e+00 ? ?-1.032550e+01 > ? ? ? ?Atom coordinates: ? ? ? 321 ? ? C ? ? ? -6.531959e+00 ? 2.588056e+00 ? ?-1.938121e+01 ? ? ? ? ? -3.456564e+00 ? 1.369540e+00 ? ?-1.025610e+01 > ? ? ? ?Atom coordinates: ? ? ? 322 ? ? C ? ? ? -6.907829e+00 ? 1.170111e+00 ? ?-2.162140e+01 ? ? ? ? ? -3.655465e+00 ? 6.191959e-01 ? ?-1.144155e+01 > ? ? ? ?Atom coordinates: ? ? ? 323 ? ? C ? ? ? -6.860089e+00 ? -1.504478e+00 ? -2.148279e+01 ? ? ? ? ? -3.630202e+00 ? -7.961356e-01 ? -1.136820e+01 > ? ? ? ?Atom coordinates: ? ? ? 324 ? ? C ? ? ? -6.385400e+00 ? -2.911320e+00 ? -2.374339e+01 ? ? ? ? ? -3.379008e+00 ? -1.540604e+00 ? -1.256446e+01 > ? ? ? ?Atom coordinates: ? ? ? 325 ? ? C ? ? ? -4.867245e+00 ? -5.095969e+00 ? -2.359806e+01 ? ? ? ? ? -2.575635e+00 ? -2.696671e+00 ? -1.248756e+01 > ? ? ? ?Atom coordinates: ? ? ? 326 ? ? C ? ? ? -3.717859e+00 ? -6.032001e+00 ? -2.584797e+01 ? ? ? ? ? -1.967406e+00 ? -3.191998e+00 ? -1.367816e+01 > ? ? ? ?Atom coordinates: ? ? ? 327 ? ? C ? ? ? -1.209690e+00 ? -7.022396e+00 ? -2.569889e+01 ? ? ? ? ? -6.401406e-01 ? -3.716092e+00 ? -1.359927e+01 > ? ? ? ?Atom coordinates: ? ? ? 328 ? ? C ? ? ? 2.591386e-01 ? ?-7.133850e+00 ? -2.791947e+01 ? ? ? ? ? 1.371302e-01 ? ?-3.775071e+00 ? -1.477435e+01 > ? ? ? ?Atom coordinates: ? ? ? 329 ? ? C ? ? ? -9.542303e-01 ? -7.001231e+00 ? -3.033265e+01 ? ? ? ? ? -5.049569e-01 ? -3.704892e+00 ? -1.605135e+01 > ? ? ? ?Atom coordinates: ? ? ? 330 ? ? C ? ? ? 5.174308e-01 ? ?-7.087183e+00 ? -3.260081e+01 ? ? ? ? ? 2.738126e-01 ? ?-3.750376e+00 ? -1.725161e+01 > ? ? ? ?Atom coordinates: ? ? ? 331 ? ? C ? ? ? -6.783664e-01 ? -7.094502e+00 ? -3.497647e+01 ? ? ? ? ? -3.589760e-01 ? -3.754249e+00 ? -1.850875e+01 > ? ? ? ?Atom coordinates: ? ? ? 332 ? ? C ? ? ? 9.008722e-01 ? ?-7.269740e+00 ? -3.716065e+01 ? ? ? ? ? 4.767210e-01 ? ?-3.846981e+00 ? -1.966457e+01 > ? ? ? ?Atom coordinates: ? ? ? 333 ? ? C ? ? ? -1.729199e+00 ? 6.814687e+00 ? ?-2.202254e+01 ? ? ? ? ? -9.150526e-01 ? 3.606177e+00 ? ?-1.165382e+01 > ? ? ? ?Atom coordinates: ? ? ? 334 ? ? C ? ? ? -4.135119e+00 ? 5.659592e+00 ? ?-2.189505e+01 ? ? ? ? ? -2.188211e+00 ? 2.994927e+00 ? ?-1.158636e+01 > ? ? ? ?Atom coordinates: ? ? ? 335 ? ? C ? ? ? -5.218040e+00 ? 4.656158e+00 ? ?-2.416349e+01 ? ? ? ? ? -2.761268e+00 ? 2.463933e+00 ? ?-1.278677e+01 > ? ? ? ?Atom coordinates: ? ? ? 336 ? ? C ? ? ? -6.577586e+00 ? 2.364178e+00 ? ?-2.403022e+01 ? ? ? ? ? -3.480708e+00 ? 1.251069e+00 ? ?-1.271625e+01 > ? ? ? ?Atom coordinates: ? ? ? 337 ? ? C ? ? ? -6.946690e+00 ? 9.409099e-01 ? ?-2.628035e+01 ? ? ? ? ? -3.676030e+00 ? 4.979081e-01 ? ?-1.390696e+01 > ? ? ? ?Atom coordinates: ? ? ? 338 ? ? C ? ? ? -6.801679e+00 ? -1.755413e+00 ? -2.614246e+01 ? ? ? ? ? -3.599293e+00 ? -9.289247e-01 ? -1.383400e+01 > ? ? ? ?Atom coordinates: ? ? ? 339 ? ? C ? ? ? -6.277061e+00 ? -3.125532e+00 ? -2.836963e+01 ? ? ? ? ? -3.321677e+00 ? -1.653960e+00 ? -1.501256e+01 > ? ? ? ?Atom coordinates: ? ? ? 340 ? ? C ? ? ? -4.672272e+00 ? -5.275808e+00 ? -2.822395e+01 ? ? ? ? ? -2.472460e+00 ? -2.791837e+00 ? -1.493547e+01 > ? ? ? ?Atom coordinates: ? ? ? 341 ? ? C ? ? ? -3.443132e+00 ? -6.113119e+00 ? -3.048268e+01 ? ? ? ? ? -1.822027e+00 ? -3.234923e+00 ? -1.613074e+01 > ? ? ? ?Atom coordinates: ? ? ? 342 ? ? C ? ? ? -4.433268e+00 ? -5.422270e+00 ? -3.290289e+01 ? ? ? ? ? -2.345984e+00 ? -2.869342e+00 ? -1.741146e+01 > ? ? ? ?Atom coordinates: ? ? ? 343 ? ? C ? ? ? -3.257587e+00 ? -6.280644e+00 ? -3.512577e+01 ? ? ? ? ? -1.723841e+00 ? -3.323573e+00 ? -1.858775e+01 > ? ? ? ?Atom coordinates: ? ? ? 344 ? ? C ? ? ? -4.466274e+00 ? -5.695920e+00 ? -3.747526e+01 ? ? ? ? ? -2.363450e+00 ? -3.014151e+00 ? -1.983105e+01 > ? ? ? ?Atom coordinates: ? ? ? 345 ? ? C ? ? ? -1.936105e+00 ? 6.769208e+00 ? ?-2.667634e+01 ? ? ? ? ? -1.024542e+00 ? 3.582111e+00 ? ?-1.411651e+01 > ? ? ? ?Atom coordinates: ? ? ? 346 ? ? C ? ? ? -4.332832e+00 ? 5.519831e+00 ? ?-2.655163e+01 ? ? ? ? ? -2.292836e+00 ? 2.920969e+00 ? ?-1.405052e+01 > ? ? ? ?Atom coordinates: ? ? ? 347 ? ? C ? ? ? -5.354626e+00 ? 4.476115e+00 ? ?-2.878805e+01 ? ? ? ? ? -2.833546e+00 ? 2.368658e+00 ? ?-1.523398e+01 > ? ? ? ?Atom coordinates: ? ? ? 348 ? ? C ? ? ? -6.643852e+00 ? 2.132304e+00 ? ?-2.865461e+01 ? ? ? ? ? -3.515775e+00 ? 1.128367e+00 ? ?-1.516336e+01 > ? ? ? ?Atom coordinates: ? ? ? 349 ? ? C ? ? ? -6.899441e+00 ? 6.747817e-01 ? ?-3.092372e+01 ? ? ? ? ? -3.651027e+00 ? 3.570791e-01 ? ?-1.636413e+01 > ? ? ? ?Atom coordinates: ? ? ? 350 ? ? C ? ? ? -6.668730e+00 ? -1.958910e+00 ? -3.078341e+01 ? ? ? ? ? -3.528940e+00 ? -1.036610e+00 ? -1.628988e+01 > ? ? ? ?Atom coordinates: ? ? ? 351 ? ? C ? ? ? -6.130279e+00 ? -3.321658e+00 ? -3.305108e+01 ? ? ? ? ? -3.244004e+00 ? -1.757746e+00 ? -1.748988e+01 > ? ? ? ?Atom coordinates: ? ? ? 352 ? ? C ? ? ? -6.626453e+00 ? -2.225231e+00 ? -3.542490e+01 ? ? ? ? ? -3.506568e+00 ? -1.177542e+00 ? -1.874605e+01 > ? ? ? ?Atom coordinates: ? ? ? 353 ? ? C ? ? ? -6.124075e+00 ? -3.730952e+00 ? -3.761829e+01 ? ? ? ? ? -3.240721e+00 ? -1.974335e+00 ? -1.990674e+01 > ? ? ? ?Atom coordinates: ? ? ? 354 ? ? C ? ? ? -2.147402e+00 ? 6.630471e+00 ? ?-3.132751e+01 ? ? ? ? ? -1.136356e+00 ? 3.508694e+00 ? ?-1.657781e+01 > ? ? ? ?Atom coordinates: ? ? ? 355 ? ? C ? ? ? -4.453382e+00 ? 5.328997e+00 ? ?-3.120203e+01 ? ? ? ? ? -2.356628e+00 ? 2.819984e+00 ? ?-1.651140e+01 > ? ? ? ?Atom coordinates: ? ? ? 356 ? ? C ? ? ? -5.456709e+00 ? 4.284618e+00 ? ?-3.347034e+01 ? ? ? ? ? -2.887566e+00 ? 2.267322e+00 ? ?-1.771174e+01 > ? ? ? ?Atom coordinates: ? ? ? 357 ? ? C ? ? ? -6.677627e+00 ? 1.870762e+00 ? ?-3.333411e+01 ? ? ? ? ? -3.533648e+00 ? 9.899644e-01 ? ?-1.763965e+01 > ? ? ? ?Atom coordinates: ? ? ? 358 ? ? C ? ? ? -6.957499e+00 ? 4.501430e-01 ? ?-3.556405e+01 ? ? ? ? ? -3.681750e+00 ? 2.382054e-01 ? ?-1.881968e+01 > ? ? ? ?Atom coordinates: ? ? ? 359 ? ? C ? ? ? -6.923673e+00 ? 1.805595e+00 ? ?-3.791436e+01 ? ? ? ? ? -3.663850e+00 ? 9.554796e-01 ? ?-2.006341e+01 > ? ? ? ?Atom coordinates: ? ? ? 360 ? ? C ? ? ? -2.339573e+00 ? 6.571665e+00 ? ?-3.597033e+01 ? ? ? ? ? -1.238049e+00 ? 3.477575e+00 ? ?-1.903468e+01 > ? ? ? ?Atom coordinates: ? ? ? 361 ? ? C ? ? ? -1.063847e+00 ? 7.104977e+00 ? ?-3.832049e+01 ? ? ? ? ? -5.629637e-01 ? 3.759792e+00 ? ?-2.027833e+01 > ? ? ? ?Atom coordinates: ? ? ? 362 ? ? C ? ? ? -4.632978e+00 ? 5.180599e+00 ? ?-3.584468e+01 ? ? ? ? ? -2.451666e+00 ? 2.741455e+00 ? ?-1.896819e+01 > ? ? ? ?Atom coordinates: ? ? ? 363 ? ? C ? ? ? -5.808303e+00 ? 4.116096e+00 ? ?-3.804828e+01 ? ? ? ? ? -3.073622e+00 ? 2.178144e+00 ? ?-2.013428e+01 > ? ? ? ?Atom coordinates: ? ? ? 364 ? ? C ? ? ? -1.538600e+00 ? 7.073410e+00 ? ?3.843430e+01 ? ? ? ? ? ?-8.141921e-01 ? 3.743087e+00 ? ?2.033856e+01 > ? ? ? ?Atom coordinates: ? ? ? 365 ? ? C ? ? ? 1.494778e+00 ? ?7.084042e+00 ? ?-3.843421e+01 ? ? ? ? ? 7.910023e-01 ? ?3.748713e+00 ? ?-2.033851e+01 > ? ? ? ?Atom coordinates: ? ? ? 366 ? ? H ? ? ? 2.146137e+00 ? ?7.445163e+00 ? ?3.998453e+01 ? ? ? ? ? ?1.135687e+00 ? ?3.939811e+00 ? ?2.115890e+01 > ? ? ? ?Atom coordinates: ? ? ? 367 ? ? H ? ? ? 7.691345e+00 ? ?9.599494e-01 ? ?3.957311e+01 ? ? ? ? ? ?4.070084e+00 ? ?5.079833e-01 ? ?2.094119e+01 > ? ? ? ?Atom coordinates: ? ? ? 368 ? ? H ? ? ? 5.641377e+00 ? ?5.154540e+00 ? ?3.981584e+01 ? ? ? ? ? ?2.985288e+00 ? ?2.727665e+00 ? ?2.106963e+01 > ? ? ? ?Atom coordinates: ? ? ? 369 ? ? H ? ? ? 3.987715e+00 ? ?-6.725743e+00 ? 3.913798e+01 ? ? ? ? ? ?2.110208e+00 ? ?-3.559110e+00 ? 2.071093e+01 > ? ? ? ?Atom coordinates: ? ? ? 370 ? ? H ? ? ? 6.982955e+00 ? ?-3.151134e+00 ? 3.939609e+01 ? ? ? ? ? ?3.695221e+00 ? ?-1.667508e+00 ? 2.084751e+01 > ? ? ? ?Atom coordinates: ? ? ? 371 ? ? H ? ? ? -4.520722e+00 ? -6.594654e+00 ? 3.867712e+01 ? ? ? ? ? ?-2.392263e+00 ? -3.489741e+00 ? 2.046705e+01 > ? ? ? ?Atom coordinates: ? ? ? 372 ? ? H ? ? ? -1.543855e-02 ? -7.782947e+00 ? 3.894601e+01 ? ? ? ? ? ?-8.169728e-03 ? -4.118558e+00 ? 2.060934e+01 > ? ? ? ?Atom coordinates: ? ? ? 373 ? ? H ? ? ? -8.028631e+00 ? 1.130393e+00 ? ?3.823191e+01 ? ? ? ? ? ?-4.248568e+00 ? 5.981781e-01 ? ?2.023146e+01 > ? ? ? ?Atom coordinates: ? ? ? 374 ? ? H ? ? ? -7.214539e+00 ? -3.459634e+00 ? 3.847751e+01 ? ? ? ? ? ?-3.817770e+00 ? -1.830759e+00 ? 2.036142e+01 > ? ? ? ?Atom coordinates: ? ? ? 375 ? ? H ? ? ? -6.049733e+00 ? 4.634972e+00 ? ?3.813326e+01 ? ? ? ? ? ?-3.201381e+00 ? 2.452722e+00 ? ?2.017925e+01 > ? ? ? ?Atom coordinates: ? ? ? 376 ? ? H ? ? ? 6.021110e+00 ? ?4.674575e+00 ? ?-3.813346e+01 ? ? ? ? ? 3.186234e+00 ? ?2.473679e+00 ? ?-2.017936e+01 > ? ? ? ?Atom coordinates: ? ? ? 377 ? ? H ? ? ? 8.018805e+00 ? ?1.181334e+00 ? ?-3.823224e+01 ? ? ? ? ? 4.243369e+00 ? ?6.251350e-01 ? ?-2.023163e+01 > ? ? ? ?Atom coordinates: ? ? ? 378 ? ? H ? ? ? 7.233552e+00 ? ?-3.413545e+00 ? -3.847844e+01 ? ? ? ? ? 3.827831e+00 ? ?-1.806370e+00 ? -2.036191e+01 > ? ? ? ?Atom coordinates: ? ? ? 379 ? ? H ? ? ? 4.561714e+00 ? ?-6.566962e+00 ? -3.867670e+01 ? ? ? ? ? 2.413955e+00 ? ?-3.475086e+00 ? -2.046683e+01 > ? ? ? ?Atom coordinates: ? ? ? 380 ? ? H ? ? ? 6.436428e-02 ? ?-7.786126e+00 ? -3.894495e+01 ? ? ? ? ? 3.406011e-02 ? ?-4.120240e+00 ? -2.060878e+01 > ? ? ? ?Atom coordinates: ? ? ? 381 ? ? H ? ? ? -3.947213e+00 ? -6.753273e+00 ? -3.913763e+01 ? ? ? ? ? -2.088775e+00 ? -3.573678e+00 ? -2.071074e+01 > ? ? ? ?Atom coordinates: ? ? ? 382 ? ? H ? ? ? -6.960821e+00 ? -3.193157e+00 ? -3.939618e+01 ? ? ? ? ? -3.683508e+00 ? -1.689746e+00 ? -2.084756e+01 > ? ? ? ?Atom coordinates: ? ? ? 383 ? ? H ? ? ? -7.693882e+00 ? 9.099686e-01 ? ?-3.957363e+01 ? ? ? ? ? -4.071427e+00 ? 4.815347e-01 ? ?-2.094147e+01 > ? ? ? ?Atom coordinates: ? ? ? 384 ? ? H ? ? ? -2.193120e+00 ? 7.429542e+00 ? ?-3.998438e+01 ? ? ? ? ? -1.160549e+00 ? 3.931544e+00 ? ?-2.115882e+01 > ? ? ? ?Atom coordinates: ? ? ? 385 ? ? H ? ? ? -5.670697e+00 ? 5.117943e+00 ? ?-3.981641e+01 ? ? ? ? ? -3.000804e+00 ? 2.708299e+00 ? ?-2.106994e+01 > ? ? ? ?Atom coordinates: ? ? ? 386 ? ? H ? ? ? -2.537648e+00 ? 7.379647e+00 ? ?4.018169e+01 ? ? ? ? ? ?-1.342866e+00 ? 3.905141e+00 ? ?2.126323e+01 > ? ? ? ?Atom coordinates: ? ? ? 387 ? ? H ? ? ? 2.492534e+00 ? ?7.397784e+00 ? ?-4.018130e+01 ? ? ? ? ? 1.318992e+00 ? ?3.914739e+00 ? ?-2.126303e+01 > ? ? ? ?Atom coordinates: ? ? ? 388 ? ? C ? ? ? 5.348347e+00 ? ?1.241728e+01 ? ?-1.360044e+01 ? ? ? ? ? 2.830223e+00 ? ?6.570939e+00 ? ?-7.197042e+00 > ? ? ? ?Atom coordinates: ? ? ? 389 ? ? C ? ? ? 4.580685e+00 ? ?1.272639e+01 ? ?-1.113715e+01 ? ? ? ? ? 2.423994e+00 ? ?6.734515e+00 ? ?-5.893523e+00 > ? ? ? ?Atom coordinates: ? ? ? 390 ? ? C ? ? ? 6.412132e+00 ? ?1.190106e+01 ? ?-9.347042e+00 ? ? ? ? ? 3.393154e+00 ? ?6.297769e+00 ? ?-4.946241e+00 > ? ? ? ?Atom coordinates: ? ? ? 391 ? ? C ? ? ? 8.379344e+00 ? ?1.061818e+01 ? ?-1.045851e+01 ? ? ? ? ? 4.434158e+00 ? ?5.618897e+00 ? ?-5.534408e+00 > ? ? ? ?Atom coordinates: ? ? ? 392 ? ? S ? ? ? 8.198760e+00 ? ?1.076111e+01 ? ?-1.375761e+01 ? ? ? ? ? 4.338597e+00 ? ?5.694535e+00 ? ?-7.280212e+00 > ? ? ? ?Atom coordinates: ? ? ? 393 ? ? H ? ? ? 2.707243e+00 ? ?1.329311e+01 ? ?-1.058534e+01 ? ? ? ? ? 1.432611e+00 ? ?7.034409e+00 ? ?-5.601520e+00 > ? ? ? ?Atom coordinates: ? ? ? 394 ? ? H ? ? ? 6.135711e+00 ? ?1.205865e+01 ? ?-7.341986e+00 ? ? ? ? ? 3.246879e+00 ? ?6.381163e+00 ? ?-3.885212e+00 > ? ? ? ?Atom coordinates: ? ? ? 395 ? ? C ? ? ? -5.338774e+00 ? 1.241504e+01 ? ?-2.339304e+01 ? ? ? ? ? -2.825157e+00 ? 6.569755e+00 ? ?-1.237907e+01 > ? ? ? ?Atom coordinates: ? ? ? 396 ? ? C ? ? ? -6.116263e+00 ? 1.205768e+01 ? ?-2.096124e+01 ? ? ? ? ? -3.236587e+00 ? 6.380647e+00 ? ?-1.109221e+01 > ? ? ? ?Atom coordinates: ? ? ? 397 ? ? C ? ? ? -4.261006e+00 ? 1.282376e+01 ? ?-1.915380e+01 ? ? ? ? ? -2.254827e+00 ? 6.786041e+00 ? ?-1.013575e+01 > ? ? ? ?Atom coordinates: ? ? ? 398 ? ? C ? ? ? -1.978763e+00 ? 1.337633e+01 ? ?-2.026296e+01 ? ? ? ? ? -1.047116e+00 ? 7.078451e+00 ? ?-1.072269e+01 > ? ? ? ?Atom coordinates: ? ? ? 399 ? ? S ? ? ? -2.225439e+00 ? 1.333938e+01 ? ?-2.356717e+01 ? ? ? ? ? -1.177651e+00 ? 7.058896e+00 ? ?-1.247121e+01 > ? ? ? ?Atom coordinates: ? ? ? 400 ? ? H ? ? ? -6.390040e+00 ? 1.193345e+01 ? ?-2.505602e+01 ? ? ? ? ? -3.381463e+00 ? 6.314911e+00 ? ?-1.325907e+01 > ? ? ? ?Atom coordinates: ? ? ? 401 ? ? H ? ? ? -7.814713e+00 ? 1.108447e+01 ? ?-2.042134e+01 ? ? ? ? ? -4.135368e+00 ? 5.865647e+00 ? ?-1.080651e+01 > ? ? ? ?Atom coordinates: ? ? ? 402 ? ? H ? ? ? -4.571112e+00 ? 1.272948e+01 ? ?-1.715076e+01 ? ? ? ? ? -2.418928e+00 ? 6.736148e+00 ? ?-9.075792e+00 > ? ? ? ?Atom coordinates: ? ? ? 403 ? ? C ? ? ? 1.270756e+01 ? ?4.626377e+00 ? ?-3.797735e+00 ? ? ? ? ? 6.724553e+00 ? ?2.448173e+00 ? ?-2.009675e+00 > ? ? ? ?Atom coordinates: ? ? ? 404 ? ? C ? ? ? 1.240605e+01 ? ?5.397356e+00 ? ?-1.334284e+00 ? ? ? ? ? 6.565000e+00 ? ?2.856158e+00 ? ?-7.060726e-01 > ? ? ? ?Atom coordinates: ? ? ? 405 ? ? C ? ? ? 1.306126e+01 ? ?3.497836e+00 ? ?4.555419e-01 ? ? ? ? ? ?6.911719e+00 ? ?1.850975e+00 ? ?2.410624e-01 > ? ? ? ?Atom coordinates: ? ? ? 406 ? ? C ? ? ? 1.347680e+01 ? ?1.186071e+00 ? ?-6.558527e-01 ? ? ? ? ? 7.131613e+00 ? ?6.276415e-01 ? ?-3.470623e-01 > ? ? ? ?Atom coordinates: ? ? ? 407 ? ? S ? ? ? 1.345707e+01 ? ?1.415573e+00 ? ?-3.954930e+00 ? ? ? ? ? 7.121175e+00 ? ?7.490891e-01 ? ?-2.092859e+00 > ? ? ? ?Atom coordinates: ? ? ? 408 ? ? H ? ? ? 1.153401e+01 ? ?7.148936e+00 ? ?-7.825026e-01 ? ? ? ? ? 6.103533e+00 ? ?3.783054e+00 ? ?-4.140825e-01 > ? ? ? ?Atom coordinates: ? ? ? 409 ? ? H ? ? ? 1.298636e+01 ? ?3.807117e+00 ? ?2.460663e+00 ? ? ? ? ? ?6.872084e+00 ? ?2.014639e+00 ? ?1.302127e+00 > ? ? ? ?Atom coordinates: ? ? ? 410 ? ? C ? ? ? 3.879118e-01 ? ?1.351730e+01 ? ?-1.894966e+01 ? ? ? ? ? 2.052741e-01 ? ?7.153048e+00 ? ?-1.002773e+01 > ? ? ? ?Atom coordinates: ? ? ? 411 ? ? C ? ? ? 2.719106e+00 ? ?1.324144e+01 ? ?-2.006091e+01 ? ? ? ? ? 1.438889e+00 ? ?7.007068e+00 ? ?-1.061578e+01 > ? ? ? ?Atom coordinates: ? ? ? 412 ? ? C ? ? ? 4.654335e+00 ? ?1.270060e+01 ? ?-1.827072e+01 ? ? ? ? ? 2.462968e+00 ? ?6.720868e+00 ? ?-9.668449e+00 > ? ? ? ?Atom coordinates: ? ? ? 413 ? ? C ? ? ? 3.866970e+00 ? ?1.295473e+01 ? ?-1.580760e+01 ? ? ? ? ? 2.046312e+00 ? ?6.855347e+00 ? ?-8.365023e+00 > ? ? ? ?Atom coordinates: ? ? ? 414 ? ? S ? ? ? 6.176460e-01 ? ?1.351045e+01 ? ?-1.565062e+01 ? ? ? ? ? 3.268442e-01 ? ?7.149420e+00 ? ?-8.281953e+00 > ? ? ? ?Atom coordinates: ? ? ? 415 ? ? H ? ? ? 3.031810e+00 ? ?1.318586e+01 ? ?-2.206594e+01 ? ? ? ? ? 1.604365e+00 ? ?6.977655e+00 ? ?-1.167679e+01 > ? ? ? ?Atom coordinates: ? ? ? 416 ? ? H ? ? ? 6.454946e+00 ? ?1.193486e+01 ? ?-1.882311e+01 ? ? ? ? ? 3.415810e+00 ? ?6.315654e+00 ? ?-9.960762e+00 > ? ? ? ?Atom coordinates: ? ? ? 417 ? ? C ? ? ? 1.010577e+01 ? ?8.992126e+00 ? ?-9.146693e+00 ? ? ? ? ? 5.347742e+00 ? ?4.758428e+00 ? ?-4.840221e+00 > ? ? ? ?Atom coordinates: ? ? ? 418 ? ? C ? ? ? 1.150455e+01 ? ?7.105345e+00 ? ?-1.025803e+01 ? ? ? ? ? 6.087945e+00 ? ?3.759987e+00 ? ?-5.428314e+00 > ? ? ? ?Atom coordinates: ? ? ? 419 ? ? C ? ? ? 1.243800e+01 ? ?5.325857e+00 ? ?-8.468158e+00 ? ? ? ? ? 6.581908e+00 ? ?2.818322e+00 ? ?-4.481156e+00 > ? ? ? ?Atom coordinates: ? ? ? 420 ? ? C ? ? ? 1.208277e+01 ? ?6.073670e+00 ? ?-6.004760e+00 ? ? ? ? ? 6.393926e+00 ? ?3.214048e+00 ? ?-3.177582e+00 > ? ? ? ?Atom coordinates: ? ? ? 421 ? ? S ? ? ? 1.025848e+01 ? ?8.819998e+00 ? ?-5.847591e+00 ? ? ? ? ? 5.428555e+00 ? ?4.667342e+00 ? ?-3.094412e+00 > ? ? ? ?Atom coordinates: ? ? ? 422 ? ? H ? ? ? 1.167858e+01 ? ?6.839072e+00 ? ?-1.226322e+01 ? ? ? ? ? 6.180037e+00 ? ?3.619081e+00 ? ?-6.489417e+00 > ? ? ? ?Atom coordinates: ? ? ? 423 ? ? H ? ? ? 1.311572e+01 ? ?3.490611e+00 ? ?-9.019916e+00 ? ? ? ? ? 6.940540e+00 ? ?1.847152e+00 ? ?-4.773134e+00 > ? ? ? ?Atom coordinates: ? ? ? 424 ? ? C ? ? ? 1.347725e+01 ? ?-1.186145e+00 ? 6.557558e-01 ? ? ? ? ? ?7.131851e+00 ? ?-6.276807e-01 ? 3.470110e-01 > ? ? ? ?Atom coordinates: ? ? ? 425 ? ? C ? ? ? 1.306298e+01 ? ?-3.498320e+00 ? -4.557872e-01 ? ? ? ? ? 6.912629e+00 ? ?-1.851231e+00 ? -2.411922e-01 > ? ? ? ?Atom coordinates: ? ? ? 426 ? ? C ? ? ? 1.240777e+01 ? ?-5.398132e+00 ? 1.333949e+00 ? ? ? ? ? ?6.565909e+00 ? ?-2.856569e+00 ? 7.058953e-01 > ? ? ? ?Atom coordinates: ? ? ? 427 ? ? C ? ? ? 1.270825e+01 ? ?-4.626888e+00 ? 3.797422e+00 ? ? ? ? ? ?6.724917e+00 ? ?-2.448444e+00 ? 2.009509e+00 > ? ? ? ?Atom coordinates: ? ? ? 428 ? ? S ? ? ? 1.345662e+01 ? ?-1.415520e+00 ? 3.954780e+00 ? ? ? ? ? ?7.120938e+00 ? ?-7.490609e-01 ? 2.092779e+00 > ? ? ? ?Atom coordinates: ? ? ? 429 ? ? H ? ? ? 1.298897e+01 ? ?-3.807563e+00 ? -2.460978e+00 ? ? ? ? ? 6.873467e+00 ? ?-2.014876e+00 ? -1.302293e+00 > ? ? ? ?Atom coordinates: ? ? ? 430 ? ? H ? ? ? 1.153660e+01 ? ?-7.149925e+00 ? 7.822266e-01 ? ? ? ? ? ?6.104904e+00 ? ?-3.783577e+00 ? 4.139365e-01 > ? ? ? ?Atom coordinates: ? ? ? 431 ? ? S ? ? ? -2.224639e+00 ? -1.333941e+01 ? 2.356748e+01 ? ? ? ? ? ?-1.177228e+00 ? -7.058914e+00 ? 1.247137e+01 > ? ? ? ?Atom coordinates: ? ? ? 432 ? ? C ? ? ? -5.338020e+00 ? -1.241511e+01 ? 2.339394e+01 ? ? ? ? ? ?-2.824758e+00 ? -6.569795e+00 ? 1.237954e+01 > ? ? ? ?Atom coordinates: ? ? ? 433 ? ? C ? ? ? -6.115670e+00 ? -1.205728e+01 ? 2.096236e+01 ? ? ? ? ? ?-3.236273e+00 ? -6.380437e+00 ? 1.109280e+01 > ? ? ? ?Atom coordinates: ? ? ? 434 ? ? C ? ? ? -1.978517e+00 ? -1.337583e+01 ? 2.026321e+01 ? ? ? ? ? ?-1.046986e+00 ? -7.078182e+00 ? 1.072283e+01 > ? ? ? ?Atom coordinates: ? ? ? 435 ? ? C ? ? ? 2.719317e+00 ? ?-1.324179e+01 ? 2.006083e+01 ? ? ? ? ? ?1.439001e+00 ? ?-7.007253e+00 ? 1.061574e+01 > ? ? ? ?Atom coordinates: ? ? ? 436 ? ? C ? ? ? -4.260795e+00 ? -1.282330e+01 ? 1.915441e+01 ? ? ? ? ? ?-2.254716e+00 ? -6.785796e+00 ? 1.013608e+01 > ? ? ? ?Atom coordinates: ? ? ? 437 ? ? C ? ? ? 3.879077e-01 ? ?-1.351735e+01 ? 1.894972e+01 ? ? ? ? ? ?2.052719e-01 ? ?-7.153073e+00 ? 1.002776e+01 > ? ? ? ?Atom coordinates: ? ? ? 438 ? ? C ? ? ? 4.654482e+00 ? ?-1.270086e+01 ? 1.827064e+01 ? ? ? ? ? ?2.463046e+00 ? ?-6.721006e+00 ? 9.668404e+00 > ? ? ? ?Atom coordinates: ? ? ? 439 ? ? H ? ? ? 3.031865e+00 ? ?-1.318631e+01 ? 2.206585e+01 ? ? ? ? ? ?1.604394e+00 ? ?-6.977892e+00 ? 1.167674e+01 > ? ? ? ?Atom coordinates: ? ? ? 440 ? ? H ? ? ? -7.813879e+00 ? -1.108337e+01 ? 2.042244e+01 ? ? ? ? ? ?-4.134927e+00 ? -5.865065e+00 ? 1.080709e+01 > ? ? ? ?Atom coordinates: ? ? ? 441 ? ? S ? ? ? 6.174584e-01 ? ?-1.351028e+01 ? 1.565067e+01 ? ? ? ? ? ?3.267449e-01 ? ?-7.149333e+00 ? 8.281976e+00 > ? ? ? ?Atom coordinates: ? ? ? 442 ? ? C ? ? ? 3.866990e+00 ? ?-1.295493e+01 ? 1.580748e+01 ? ? ? ? ? ?2.046323e+00 ? ?-6.855452e+00 ? 8.364959e+00 > ? ? ? ?Atom coordinates: ? ? ? 443 ? ? H ? ? ? 6.455305e+00 ? ?-1.193571e+01 ? 1.882292e+01 ? ? ? ? ? ?3.416000e+00 ? ?-6.316108e+00 ? 9.960660e+00 > ? ? ? ?Atom coordinates: ? ? ? 444 ? ? H ? ? ? -4.571367e+00 ? -1.272793e+01 ? 1.715130e+01 ? ? ? ? ? ?-2.419063e+00 ? -6.735330e+00 ? 9.076075e+00 > ? ? ? ?Atom coordinates: ? ? ? 445 ? ? S ? ? ? 8.198983e+00 ? ?-1.076182e+01 ? 1.375741e+01 ? ? ? ? ? ?4.338715e+00 ? ?-5.694908e+00 ? 7.280106e+00 > ? ? ? ?Atom coordinates: ? ? ? 446 ? ? C ? ? ? 5.348257e+00 ? ?-1.241731e+01 ? 1.360036e+01 ? ? ? ? ? ?2.830176e+00 ? ?-6.570957e+00 ? 7.196998e+00 > ? ? ? ?Atom coordinates: ? ? ? 447 ? ? C ? ? ? 4.580525e+00 ? ?-1.272635e+01 ? 1.113696e+01 ? ? ? ? ? ?2.423909e+00 ? ?-6.734494e+00 ? 5.893427e+00 > ? ? ? ?Atom coordinates: ? ? ? 448 ? ? C ? ? ? 8.379469e+00 ? ?-1.061874e+01 ? 1.045829e+01 ? ? ? ? ? ?4.434224e+00 ? ?-5.619195e+00 ? 5.534287e+00 > ? ? ? ?Atom coordinates: ? ? ? 449 ? ? C ? ? ? 1.150517e+01 ? ?-7.105931e+00 ? 1.025787e+01 ? ? ? ? ? ?6.088274e+00 ? ?-3.760297e+00 ? 5.428231e+00 > ? ? ? ?Atom coordinates: ? ? ? 450 ? ? C ? ? ? 6.411849e+00 ? ?-1.190101e+01 ? 9.346902e+00 ? ? ? ? ? ?3.393005e+00 ? ?-6.297743e+00 ? 4.946167e+00 > ? ? ? ?Atom coordinates: ? ? ? 451 ? ? C ? ? ? 1.010621e+01 ? ?-8.992755e+00 ? 9.146480e+00 ? ? ? ? ? ?5.347978e+00 ? ?-4.758761e+00 ? 4.840108e+00 > ? ? ? ?Atom coordinates: ? ? ? 452 ? ? C ? ? ? 1.243880e+01 ? ?-5.326528e+00 ? 8.468015e+00 ? ? ? ? ? ?6.582330e+00 ? ?-2.818677e+00 ? 4.481081e+00 > ? ? ? ?Atom coordinates: ? ? ? 453 ? ? H ? ? ? 1.167983e+01 ? ?-6.840111e+00 ? 1.226295e+01 ? ? ? ? ? ?6.180702e+00 ? ?-3.619631e+00 ? 6.489275e+00 > ? ? ? ?Atom coordinates: ? ? ? 454 ? ? H ? ? ? 2.706820e+00 ? ?-1.329250e+01 ? 1.058515e+01 ? ? ? ? ? ?1.432388e+00 ? ?-7.034086e+00 ? 5.601420e+00 > ? ? ? ?Atom coordinates: ? ? ? 455 ? ? S ? ? ? 1.025885e+01 ? ?-8.820549e+00 ? 5.847448e+00 ? ? ? ? ? ?5.428752e+00 ? ?-4.667634e+00 ? 3.094336e+00 > ? ? ? ?Atom coordinates: ? ? ? 456 ? ? C ? ? ? 1.208329e+01 ? ?-6.074132e+00 ? 6.004583e+00 ? ? ? ? ? ?6.394201e+00 ? ?-3.214292e+00 ? 3.177489e+00 > ? ? ? ?Atom coordinates: ? ? ? 457 ? ? H ? ? ? 1.311664e+01 ? ?-3.491475e+00 ? 9.019674e+00 ? ? ? ? ? ?6.941029e+00 ? ?-1.847609e+00 ? 4.773006e+00 > ? ? ? ?Atom coordinates: ? ? ? 458 ? ? H ? ? ? 6.135285e+00 ? ?-1.205865e+01 ? 7.341917e+00 ? ? ? ? ? ?3.246653e+00 ? ?-6.381165e+00 ? 3.885175e+00 > ? ? ? ?Atom coordinates: ? ? ? 459 ? ? H ? ? ? -6.388746e+00 ? -1.193262e+01 ? 2.505718e+01 ? ? ? ? ? ?-3.380779e+00 ? -6.314471e+00 ? 1.325969e+01 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Mass: 9.232687e-01 ? ?-1.340977e-05 ? -1.218389e-07 ? ? ? ? ? 4.885727e-01 ? ?-7.096145e-06 ? -6.447435e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Core: 9.232899e-01 ? ?-1.327036e-05 ? -1.219683e-07 ? ? ? ? ? 4.885839e-01 ? ?-7.022369e-06 ? -6.454285e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| i-th | occ/unocc | ?e[a.u.] ?| ?e[eV] ?| > ? ? ? ?Energy of MO: ? 0 ? ? ? occ ? ? -1.743641e+00 ? -4.744727e+01 > ? ? ? ?Energy of MO: ? 1 ? ? ? occ ? ? -1.732377e+00 ? -4.714075e+01 > ? ? ? ?Energy of MO: ? 2 ? ? ? occ ? ? -1.715398e+00 ? -4.667874e+01 > ? ? ? ?Energy of MO: ? 3 ? ? ? occ ? ? -1.693643e+00 ? -4.608674e+01 > ? ? ? ?Energy of MO: ? 4 ? ? ? occ ? ? -1.693476e+00 ? -4.608221e+01 > ? ? ? ?Energy of MO: ? 5 ? ? ? occ ? ? -1.692356e+00 ? -4.605173e+01 > ? ? ? ?Energy of MO: ? 6 ? ? ? occ ? ? -1.683083e+00 ? -4.579938e+01 > ? ? ? ?Energy of MO: ? 7 ? ? ? occ ? ? -1.682368e+00 ? -4.577994e+01 > ? ? ? ?Energy of MO: ? 8 ? ? ? occ ? ? -1.666915e+00 ? -4.535942e+01 > ? ? ? ?Energy of MO: ? 9 ? ? ? occ ? ? -1.666378e+00 ? -4.534482e+01 > ? ? ? ?Energy of MO: ? 10 ? ? ?occ ? ? -1.663715e+00 ? -4.527235e+01 > ? ? ? ?Energy of MO: ? 11 ? ? ?occ ? ? -1.645370e+00 ? -4.477317e+01 > ? ? ? ?Energy of MO: ? 12 ? ? ?occ ? ? -1.644266e+00 ? -4.474313e+01 > ? ? ? ?Energy of MO: ? 13 ? ? ?occ ? ? -1.630122e+00 ? -4.435823e+01 > ? ? ? ?Energy of MO: ? 14 ? ? ?occ ? ? -1.618556e+00 ? -4.404352e+01 > ? ? ? ?Energy of MO: ? 15 ? ? ?occ ? ? -1.616604e+00 ? -4.399037e+01 > ? ? ? ?Energy of MO: ? 16 ? ? ?occ ? ? -1.592226e+00 ? -4.332702e+01 > ? ? ? ?Energy of MO: ? 17 ? ? ?occ ? ? -1.586847e+00 ? -4.318065e+01 > ? ? ? ?Energy of MO: ? 18 ? ? ?occ ? ? -1.583505e+00 ? -4.308971e+01 > ? ? ? ?Energy of MO: ? 19 ? ? ?occ ? ? -1.561051e+00 ? -4.247869e+01 > ? ? ? ?Energy of MO: ? 20 ? ? ?occ ? ? -1.560954e+00 ? -4.247606e+01 > ? ? ? ?Energy of MO: ? 21 ? ? ?occ ? ? -1.552004e+00 ? -4.223252e+01 > ? ? ? ?Energy of MO: ? 22 ? ? ?occ ? ? -1.551645e+00 ? -4.222274e+01 > ? ? ? ?Energy of MO: ? 23 ? ? ?occ ? ? -1.551261e+00 ? -4.221231e+01 > ? ? ? ?Energy of MO: ? 24 ? ? ?occ ? ? -1.550301e+00 ? -4.218618e+01 > ? ? ? ?Energy of MO: ? 25 ? ? ?occ ? ? -1.544825e+00 ? -4.203717e+01 > ? ? ? ?Energy of MO: ? 26 ? ? ?occ ? ? -1.537992e+00 ? -4.185123e+01 > ? ? ? ?Energy of MO: ? 27 ? ? ?occ ? ? -1.536902e+00 ? -4.182157e+01 > ? ? ? ?Energy of MO: ? 28 ? ? ?occ ? ? -1.519602e+00 ? -4.135081e+01 > ? ? ? ?Energy of MO: ? 29 ? ? ?occ ? ? -1.518984e+00 ? -4.133400e+01 > ? ? ? ?Energy of MO: ? 30 ? ? ?occ ? ? -1.510105e+00 ? -4.109239e+01 > ? ? ? ?Energy of MO: ? 31 ? ? ?occ ? ? -1.509619e+00 ? -4.107916e+01 > ? ? ? ?Energy of MO: ? 32 ? ? ?occ ? ? -1.502397e+00 ? -4.088262e+01 > ? ? ? ?Energy of MO: ? 33 ? ? ?occ ? ? -1.499243e+00 ? -4.079681e+01 > ? ? ? ?Energy of MO: ? 34 ? ? ?occ ? ? -1.495172e+00 ? -4.068604e+01 > ? ? ? ?Energy of MO: ? 35 ? ? ?occ ? ? -1.490283e+00 ? -4.055299e+01 > ? ? ? ?Energy of MO: ? 36 ? ? ?occ ? ? -1.488948e+00 ? -4.051665e+01 > ? ? ? ?Energy of MO: ? 37 ? ? ?occ ? ? -1.478381e+00 ? -4.022913e+01 > ? ? ? ?Energy of MO: ? 38 ? ? ?occ ? ? -1.472193e+00 ? -4.006074e+01 > ? ? ? ?Energy of MO: ? 39 ? ? ?occ ? ? -1.468634e+00 ? -3.996389e+01 > ? ? ? ?Energy of MO: ? 40 ? ? ?occ ? ? -1.465726e+00 ? -3.988475e+01 > ? ? ? ?Energy of MO: ? 41 ? ? ?occ ? ? -1.464754e+00 ? -3.985829e+01 > ? ? ? ?Energy of MO: ? 42 ? ? ?occ ? ? -1.460615e+00 ? -3.974567e+01 > ? ? ? ?Energy of MO: ? 43 ? ? ?occ ? ? -1.453089e+00 ? -3.954088e+01 > ? ? ? ?Energy of MO: ? 44 ? ? ?occ ? ? -1.446049e+00 ? -3.934931e+01 > ? ? ? ?Energy of MO: ? 45 ? ? ?occ ? ? -1.437156e+00 ? -3.910731e+01 > ? ? ? ?Energy of MO: ? 46 ? ? ?occ ? ? -1.435156e+00 ? -3.905289e+01 > ? ? ? ?Energy of MO: ? 47 ? ? ?occ ? ? -1.423975e+00 ? -3.874864e+01 > ? ? ? ?Energy of MO: ? 48 ? ? ?occ ? ? -1.420634e+00 ? -3.865774e+01 > ? ? ? ?Energy of MO: ? 49 ? ? ?occ ? ? -1.418337e+00 ? -3.859523e+01 > ? ? ? ?Energy of MO: ? 50 ? ? ?occ ? ? -1.405217e+00 ? -3.823819e+01 > ? ? ? ?Energy of MO: ? 51 ? ? ?occ ? ? -1.402116e+00 ? -3.815382e+01 > ? ? ? ?Energy of MO: ? 52 ? ? ?occ ? ? -1.400113e+00 ? -3.809933e+01 > ? ? ? ?Energy of MO: ? 53 ? ? ?occ ? ? -1.396822e+00 ? -3.800977e+01 > ? ? ? ?Energy of MO: ? 54 ? ? ?occ ? ? -1.381616e+00 ? -3.759597e+01 > ? ? ? ?Energy of MO: ? 55 ? ? ?occ ? ? -1.381133e+00 ? -3.758285e+01 > ? ? ? ?Energy of MO: ? 56 ? ? ?occ ? ? -1.378628e+00 ? -3.751468e+01 > ? ? ? ?Energy of MO: ? 57 ? ? ?occ ? ? -1.374626e+00 ? -3.740579e+01 > ? ? ? ?Energy of MO: ? 58 ? ? ?occ ? ? -1.373915e+00 ? -3.738644e+01 > ? ? ? ?Energy of MO: ? 59 ? ? ?occ ? ? -1.370596e+00 ? -3.729612e+01 > ? ? ? ?Energy of MO: ? 60 ? ? ?occ ? ? -1.368388e+00 ? -3.723604e+01 > ? ? ? ?Energy of MO: ? 61 ? ? ?occ ? ? -1.365098e+00 ? -3.714650e+01 > ? ? ? ?Energy of MO: ? 62 ? ? ?occ ? ? -1.363552e+00 ? -3.710443e+01 > ? ? ? ?Energy of MO: ? 63 ? ? ?occ ? ? -1.363333e+00 ? -3.709848e+01 > ? ? ? ?Energy of MO: ? 64 ? ? ?occ ? ? -1.361730e+00 ? -3.705485e+01 > ? ? ? ?Energy of MO: ? 65 ? ? ?occ ? ? -1.351258e+00 ? -3.676990e+01 > ? ? ? ?Energy of MO: ? 66 ? ? ?occ ? ? -1.349242e+00 ? -3.671504e+01 > ? ? ? ?Energy of MO: ? 67 ? ? ?occ ? ? -1.348528e+00 ? -3.669560e+01 > ? ? ? ?Energy of MO: ? 68 ? ? ?occ ? ? -1.345896e+00 ? -3.662400e+01 > ? ? ? ?Energy of MO: ? 69 ? ? ?occ ? ? -1.334756e+00 ? -3.632084e+01 > ? ? ? ?Energy of MO: ? 70 ? ? ?occ ? ? -1.332139e+00 ? -3.624964e+01 > ? ? ? ?Energy of MO: ? 71 ? ? ?occ ? ? -1.330224e+00 ? -3.619753e+01 > ? ? ? ?Energy of MO: ? 72 ? ? ?occ ? ? -1.326132e+00 ? -3.608618e+01 > ? ? ? ?Energy of MO: ? 73 ? ? ?occ ? ? -1.319445e+00 ? -3.590421e+01 > ? ? ? ?Energy of MO: ? 74 ? ? ?occ ? ? -1.318941e+00 ? -3.589051e+01 > ? ? ? ?Energy of MO: ? 75 ? ? ?occ ? ? -1.318543e+00 ? -3.587966e+01 > ? ? ? ?Energy of MO: ? 76 ? ? ?occ ? ? -1.308929e+00 ? -3.561805e+01 > ? ? ? ?Energy of MO: ? 77 ? ? ?occ ? ? -1.308356e+00 ? -3.560245e+01 > ? ? ? ?Energy of MO: ? 78 ? ? ?occ ? ? -1.301217e+00 ? -3.540820e+01 > ? ? ? ?Energy of MO: ? 79 ? ? ?occ ? ? -1.284053e+00 ? -3.494113e+01 > ? ? ? ?Energy of MO: ? 80 ? ? ?occ ? ? -1.281950e+00 ? -3.488391e+01 > ? ? ? ?Energy of MO: ? 81 ? ? ?occ ? ? -1.279931e+00 ? -3.482898e+01 > ? ? ? ?Energy of MO: ? 82 ? ? ?occ ? ? -1.278752e+00 ? -3.479688e+01 > ? ? ? ?Energy of MO: ? 83 ? ? ?occ ? ? -1.272426e+00 ? -3.462476e+01 > ? ? ? ?Energy of MO: ? 84 ? ? ?occ ? ? -1.270722e+00 ? -3.457839e+01 > ? ? ? ?Energy of MO: ? 85 ? ? ?occ ? ? -1.257603e+00 ? -3.422140e+01 > ? ? ? ?Energy of MO: ? 86 ? ? ?occ ? ? -1.253787e+00 ? -3.411755e+01 > ? ? ? ?Energy of MO: ? 87 ? ? ?occ ? ? -1.247928e+00 ? -3.395813e+01 > ? ? ? ?Energy of MO: ? 88 ? ? ?occ ? ? -1.238692e+00 ? -3.370679e+01 > ? ? ? ?Energy of MO: ? 89 ? ? ?occ ? ? -1.236321e+00 ? -3.364228e+01 > ? ? ? ?Energy of MO: ? 90 ? ? ?occ ? ? -1.225099e+00 ? -3.333692e+01 > ? ? ? ?Energy of MO: ? 91 ? ? ?occ ? ? -1.223846e+00 ? -3.330281e+01 > ? ? ? ?Energy of MO: ? 92 ? ? ?occ ? ? -1.222947e+00 ? -3.327836e+01 > ? ? ? ?Energy of MO: ? 93 ? ? ?occ ? ? -1.219259e+00 ? -3.317799e+01 > ? ? ? ?Energy of MO: ? 94 ? ? ?occ ? ? -1.204722e+00 ? -3.278241e+01 > ? ? ? ?Energy of MO: ? 95 ? ? ?occ ? ? -1.201259e+00 ? -3.268818e+01 > ? ? ? ?Energy of MO: ? 96 ? ? ?occ ? ? -1.196848e+00 ? -3.256816e+01 > ? ? ? ?Energy of MO: ? 97 ? ? ?occ ? ? -1.196671e+00 ? -3.256334e+01 > ? ? ? ?Energy of MO: ? 98 ? ? ?occ ? ? -1.193055e+00 ? -3.246493e+01 > ? ? ? ?Energy of MO: ? 99 ? ? ?occ ? ? -1.191701e+00 ? -3.242810e+01 > ? ? ? ?Energy of MO: ? 100 ? ? occ ? ? -1.190264e+00 ? -3.238899e+01 > ? ? ? ?Energy of MO: ? 101 ? ? occ ? ? -1.189105e+00 ? -3.235747e+01 > ? ? ? ?Energy of MO: ? 102 ? ? occ ? ? -1.188335e+00 ? -3.233651e+01 > ? ? ? ?Energy of MO: ? 103 ? ? occ ? ? -1.183787e+00 ? -3.221273e+01 > ? ? ? ?Energy of MO: ? 104 ? ? occ ? ? -1.182224e+00 ? -3.217020e+01 > ? ? ? ?Energy of MO: ? 105 ? ? occ ? ? -1.181446e+00 ? -3.214904e+01 > ? ? ? ?Energy of MO: ? 106 ? ? occ ? ? -1.177975e+00 ? -3.205460e+01 > ? ? ? ?Energy of MO: ? 107 ? ? occ ? ? -1.174865e+00 ? -3.196997e+01 > ? ? ? ?Energy of MO: ? 108 ? ? occ ? ? -1.169515e+00 ? -3.182437e+01 > ? ? ? ?Energy of MO: ? 109 ? ? occ ? ? -1.168550e+00 ? -3.179811e+01 > ? ? ? ?Energy of MO: ? 110 ? ? occ ? ? -1.164918e+00 ? -3.169928e+01 > ? ? ? ?Energy of MO: ? 111 ? ? occ ? ? -1.161722e+00 ? -3.161231e+01 > ? ? ? ?Energy of MO: ? 112 ? ? occ ? ? -1.159475e+00 ? -3.155117e+01 > ? ? ? ?Energy of MO: ? 113 ? ? occ ? ? -1.157880e+00 ? -3.150777e+01 > ? ? ? ?Energy of MO: ? 114 ? ? occ ? ? -1.156589e+00 ? -3.147264e+01 > ? ? ? ?Energy of MO: ? 115 ? ? occ ? ? -1.153339e+00 ? -3.138420e+01 > ? ? ? ?Energy of MO: ? 116 ? ? occ ? ? -1.142753e+00 ? -3.109614e+01 > ? ? ? ?Energy of MO: ? 117 ? ? occ ? ? -1.141816e+00 ? -3.107063e+01 > ? ? ? ?Energy of MO: ? 118 ? ? occ ? ? -1.138839e+00 ? -3.098962e+01 > ? ? ? ?Energy of MO: ? 119 ? ? occ ? ? -1.137831e+00 ? -3.096220e+01 > ? ? ? ?Energy of MO: ? 120 ? ? occ ? ? -1.132995e+00 ? -3.083062e+01 > ? ? ? ?Energy of MO: ? 121 ? ? occ ? ? -1.129851e+00 ? -3.074506e+01 > ? ? ? ?Energy of MO: ? 122 ? ? occ ? ? -1.128649e+00 ? -3.071235e+01 > ? ? ? ?Energy of MO: ? 123 ? ? occ ? ? -1.124914e+00 ? -3.061071e+01 > ? ? ? ?Energy of MO: ? 124 ? ? occ ? ? -1.119869e+00 ? -3.047344e+01 > ? ? ? ?Energy of MO: ? 125 ? ? occ ? ? -1.117257e+00 ? -3.040236e+01 > ? ? ? ?Energy of MO: ? 126 ? ? occ ? ? -1.116723e+00 ? -3.038784e+01 > ? ? ? ?Energy of MO: ? 127 ? ? occ ? ? -1.112861e+00 ? -3.028274e+01 > ? ? ? ?Energy of MO: ? 128 ? ? occ ? ? -1.102842e+00 ? -3.001009e+01 > ? ? ? ?Energy of MO: ? 129 ? ? occ ? ? -1.102511e+00 ? -3.000109e+01 > ? ? ? ?Energy of MO: ? 130 ? ? occ ? ? -1.099006e+00 ? -2.990572e+01 > ? ? ? ?Energy of MO: ? 131 ? ? occ ? ? -1.096583e+00 ? -2.983977e+01 > ? ? ? ?Energy of MO: ? 132 ? ? occ ? ? -1.092322e+00 ? -2.972382e+01 > ? ? ? ?Energy of MO: ? 133 ? ? occ ? ? -1.086847e+00 ? -2.957485e+01 > ? ? ? ?Energy of MO: ? 134 ? ? occ ? ? -1.082591e+00 ? -2.945903e+01 > ? ? ? ?Energy of MO: ? 135 ? ? occ ? ? -1.081776e+00 ? -2.943686e+01 > ? ? ? ?Energy of MO: ? 136 ? ? occ ? ? -1.079999e+00 ? -2.938852e+01 > ? ? ? ?Energy of MO: ? 137 ? ? occ ? ? -1.076165e+00 ? -2.928417e+01 > ? ? ? ?Energy of MO: ? 138 ? ? occ ? ? -1.075335e+00 ? -2.926158e+01 > ? ? ? ?Energy of MO: ? 139 ? ? occ ? ? -1.069675e+00 ? -2.910758e+01 > ? ? ? ?Energy of MO: ? 140 ? ? occ ? ? -1.065410e+00 ? -2.899152e+01 > ? ? ? ?Energy of MO: ? 141 ? ? occ ? ? -1.057418e+00 ? -2.877405e+01 > ? ? ? ?Energy of MO: ? 142 ? ? occ ? ? -1.053201e+00 ? -2.865929e+01 > ? ? ? ?Energy of MO: ? 143 ? ? occ ? ? -1.050077e+00 ? -2.857428e+01 > ? ? ? ?Energy of MO: ? 144 ? ? occ ? ? -1.049358e+00 ? -2.855471e+01 > ? ? ? ?Energy of MO: ? 145 ? ? occ ? ? -1.046908e+00 ? -2.848805e+01 > ? ? ? ?Energy of MO: ? 146 ? ? occ ? ? -1.046801e+00 ? -2.848514e+01 > ? ? ? ?Energy of MO: ? 147 ? ? occ ? ? -1.037742e+00 ? -2.823863e+01 > ? ? ? ?Energy of MO: ? 148 ? ? occ ? ? -1.037390e+00 ? -2.822903e+01 > ? ? ? ?Energy of MO: ? 149 ? ? occ ? ? -1.036725e+00 ? -2.821094e+01 > ? ? ? ?Energy of MO: ? 150 ? ? occ ? ? -1.028951e+00 ? -2.799941e+01 > ? ? ? ?Energy of MO: ? 151 ? ? occ ? ? -1.026981e+00 ? -2.794580e+01 > ? ? ? ?Energy of MO: ? 152 ? ? occ ? ? -1.026514e+00 ? -2.793309e+01 > ? ? ? ?Energy of MO: ? 153 ? ? occ ? ? -1.022380e+00 ? -2.782061e+01 > ? ? ? ?Energy of MO: ? 154 ? ? occ ? ? -1.022186e+00 ? -2.781531e+01 > ? ? ? ?Energy of MO: ? 155 ? ? occ ? ? -1.021896e+00 ? -2.780742e+01 > ? ? ? ?Energy of MO: ? 156 ? ? occ ? ? -1.021169e+00 ? -2.778765e+01 > ? ? ? ?Energy of MO: ? 157 ? ? occ ? ? -1.016274e+00 ? -2.765444e+01 > ? ? ? ?Energy of MO: ? 158 ? ? occ ? ? -1.015774e+00 ? -2.764083e+01 > ? ? ? ?Energy of MO: ? 159 ? ? occ ? ? -1.015658e+00 ? -2.763769e+01 > ? ? ? ?Energy of MO: ? 160 ? ? occ ? ? -1.013178e+00 ? -2.757021e+01 > ? ? ? ?Energy of MO: ? 161 ? ? occ ? ? -1.011928e+00 ? -2.753619e+01 > ? ? ? ?Energy of MO: ? 162 ? ? occ ? ? -1.010469e+00 ? -2.749649e+01 > ? ? ? ?Energy of MO: ? 163 ? ? occ ? ? -1.008862e+00 ? -2.745276e+01 > ? ? ? ?Energy of MO: ? 164 ? ? occ ? ? -1.007474e+00 ? -2.741498e+01 > ? ? ? ?Energy of MO: ? 165 ? ? occ ? ? -1.006582e+00 ? -2.739071e+01 > ? ? ? ?Energy of MO: ? 166 ? ? occ ? ? -1.002027e+00 ? -2.726677e+01 > ? ? ? ?Energy of MO: ? 167 ? ? occ ? ? -9.982793e-01 ? -2.716478e+01 > ? ? ? ?Energy of MO: ? 168 ? ? occ ? ? -9.971073e-01 ? -2.713289e+01 > ? ? ? ?Energy of MO: ? 169 ? ? occ ? ? -9.965575e-01 ? -2.711793e+01 > ? ? ? ?Energy of MO: ? 170 ? ? occ ? ? -9.911493e-01 ? -2.697076e+01 > ? ? ? ?Energy of MO: ? 171 ? ? occ ? ? -9.905281e-01 ? -2.695386e+01 > ? ? ? ?Energy of MO: ? 172 ? ? occ ? ? -9.902236e-01 ? -2.694557e+01 > ? ? ? ?Energy of MO: ? 173 ? ? occ ? ? -9.892019e-01 ? -2.691777e+01 > ? ? ? ?Energy of MO: ? 174 ? ? occ ? ? -9.885593e-01 ? -2.690028e+01 > ? ? ? ?Energy of MO: ? 175 ? ? occ ? ? -9.848406e-01 ? -2.679909e+01 > ? ? ? ?Energy of MO: ? 176 ? ? occ ? ? -9.844144e-01 ? -2.678749e+01 > ? ? ? ?Energy of MO: ? 177 ? ? occ ? ? -9.831290e-01 ? -2.675252e+01 > ? ? ? ?Energy of MO: ? 178 ? ? occ ? ? -9.824785e-01 ? -2.673482e+01 > ? ? ? ?Energy of MO: ? 179 ? ? occ ? ? -9.813853e-01 ? -2.670507e+01 > ? ? ? ?Energy of MO: ? 180 ? ? occ ? ? -9.805777e-01 ? -2.668309e+01 > ? ? ? ?Energy of MO: ? 181 ? ? occ ? ? -9.752373e-01 ? -2.653777e+01 > ? ? ? ?Energy of MO: ? 182 ? ? occ ? ? -9.748597e-01 ? -2.652749e+01 > ? ? ? ?Energy of MO: ? 183 ? ? occ ? ? -9.736162e-01 ? -2.649366e+01 > ? ? ? ?Energy of MO: ? 184 ? ? occ ? ? -9.721049e-01 ? -2.645253e+01 > ? ? ? ?Energy of MO: ? 185 ? ? occ ? ? -9.713014e-01 ? -2.643067e+01 > ? ? ? ?Energy of MO: ? 186 ? ? occ ? ? -9.706659e-01 ? -2.641337e+01 > ? ? ? ?Energy of MO: ? 187 ? ? occ ? ? -9.631318e-01 ? -2.620836e+01 > ? ? ? ?Energy of MO: ? 188 ? ? occ ? ? -9.624145e-01 ? -2.618884e+01 > ? ? ? ?Energy of MO: ? 189 ? ? occ ? ? -9.616073e-01 ? -2.616688e+01 > ? ? ? ?Energy of MO: ? 190 ? ? occ ? ? -9.614521e-01 ? -2.616265e+01 > ? ? ? ?Energy of MO: ? 191 ? ? occ ? ? -9.575635e-01 ? -2.605684e+01 > ? ? ? ?Energy of MO: ? 192 ? ? occ ? ? -9.557419e-01 ? -2.600727e+01 > ? ? ? ?Energy of MO: ? 193 ? ? occ ? ? -9.542824e-01 ? -2.596755e+01 > ? ? ? ?Energy of MO: ? 194 ? ? occ ? ? -9.536890e-01 ? -2.595141e+01 > ? ? ? ?Energy of MO: ? 195 ? ? occ ? ? -9.507293e-01 ? -2.587087e+01 > ? ? ? ?Energy of MO: ? 196 ? ? occ ? ? -9.479694e-01 ? -2.579577e+01 > ? ? ? ?Energy of MO: ? 197 ? ? occ ? ? -9.467444e-01 ? -2.576243e+01 > ? ? ? ?Energy of MO: ? 198 ? ? occ ? ? -9.386170e-01 ? -2.554127e+01 > ? ? ? ?Energy of MO: ? 199 ? ? occ ? ? -9.378229e-01 ? -2.551966e+01 > ? ? ? ?Energy of MO: ? 200 ? ? occ ? ? -9.366972e-01 ? -2.548903e+01 > ? ? ? ?Energy of MO: ? 201 ? ? occ ? ? -9.265895e-01 ? -2.521398e+01 > ? ? ? ?Energy of MO: ? 202 ? ? occ ? ? -9.245252e-01 ? -2.515781e+01 > ? ? ? ?Energy of MO: ? 203 ? ? occ ? ? -9.187904e-01 ? -2.500176e+01 > ? ? ? ?Energy of MO: ? 204 ? ? occ ? ? -9.163361e-01 ? -2.493497e+01 > ? ? ? ?Energy of MO: ? 205 ? ? occ ? ? -9.158758e-01 ? -2.492245e+01 > ? ? ? ?Energy of MO: ? 206 ? ? occ ? ? -9.140441e-01 ? -2.487260e+01 > ? ? ? ?Energy of MO: ? 207 ? ? occ ? ? -9.130431e-01 ? -2.484537e+01 > ? ? ? ?Energy of MO: ? 208 ? ? occ ? ? -9.107523e-01 ? -2.478303e+01 > ? ? ? ?Energy of MO: ? 209 ? ? occ ? ? -9.055748e-01 ? -2.464214e+01 > ? ? ? ?Energy of MO: ? 210 ? ? occ ? ? -9.054290e-01 ? -2.463817e+01 > ? ? ? ?Energy of MO: ? 211 ? ? occ ? ? -8.996181e-01 ? -2.448005e+01 > ? ? ? ?Energy of MO: ? 212 ? ? occ ? ? -8.988251e-01 ? -2.445847e+01 > ? ? ? ?Energy of MO: ? 213 ? ? occ ? ? -8.982974e-01 ? -2.444411e+01 > ? ? ? ?Energy of MO: ? 214 ? ? occ ? ? -8.906646e-01 ? -2.423641e+01 > ? ? ? ?Energy of MO: ? 215 ? ? occ ? ? -8.892341e-01 ? -2.419748e+01 > ? ? ? ?Energy of MO: ? 216 ? ? occ ? ? -8.878495e-01 ? -2.415981e+01 > ? ? ? ?Energy of MO: ? 217 ? ? occ ? ? -8.869340e-01 ? -2.413490e+01 > ? ? ? ?Energy of MO: ? 218 ? ? occ ? ? -8.856974e-01 ? -2.410125e+01 > ? ? ? ?Energy of MO: ? 219 ? ? occ ? ? -8.848679e-01 ? -2.407867e+01 > ? ? ? ?Energy of MO: ? 220 ? ? occ ? ? -8.845394e-01 ? -2.406974e+01 > ? ? ? ?Energy of MO: ? 221 ? ? occ ? ? -8.835001e-01 ? -2.404145e+01 > ? ? ? ?Energy of MO: ? 222 ? ? occ ? ? -8.830887e-01 ? -2.403026e+01 > ? ? ? ?Energy of MO: ? 223 ? ? occ ? ? -8.715948e-01 ? -2.371749e+01 > ? ? ? ?Energy of MO: ? 224 ? ? occ ? ? -8.709527e-01 ? -2.370002e+01 > ? ? ? ?Energy of MO: ? 225 ? ? occ ? ? -8.672542e-01 ? -2.359938e+01 > ? ? ? ?Energy of MO: ? 226 ? ? occ ? ? -8.672214e-01 ? -2.359848e+01 > ? ? ? ?Energy of MO: ? 227 ? ? occ ? ? -8.639768e-01 ? -2.351019e+01 > ? ? ? ?Energy of MO: ? 228 ? ? occ ? ? -8.637845e-01 ? -2.350496e+01 > ? ? ? ?Energy of MO: ? 229 ? ? occ ? ? -8.614937e-01 ? -2.344262e+01 > ? ? ? ?Energy of MO: ? 230 ? ? occ ? ? -8.599365e-01 ? -2.340025e+01 > ? ? ? ?Energy of MO: ? 231 ? ? occ ? ? -8.597641e-01 ? -2.339556e+01 > ? ? ? ?Energy of MO: ? 232 ? ? occ ? ? -8.595425e-01 ? -2.338953e+01 > ? ? ? ?Energy of MO: ? 233 ? ? occ ? ? -8.580615e-01 ? -2.334923e+01 > ? ? ? ?Energy of MO: ? 234 ? ? occ ? ? -8.570831e-01 ? -2.332261e+01 > ? ? ? ?Energy of MO: ? 235 ? ? occ ? ? -8.569339e-01 ? -2.331855e+01 > ? ? ? ?Energy of MO: ? 236 ? ? occ ? ? -8.533396e-01 ? -2.322074e+01 > ? ? ? ?Energy of MO: ? 237 ? ? occ ? ? -8.529656e-01 ? -2.321056e+01 > ? ? ? ?Energy of MO: ? 238 ? ? occ ? ? -8.513849e-01 ? -2.316755e+01 > ? ? ? ?Energy of MO: ? 239 ? ? occ ? ? -8.503612e-01 ? -2.313969e+01 > ? ? ? ?Energy of MO: ? 240 ? ? occ ? ? -8.489335e-01 ? -2.310084e+01 > ? ? ? ?Energy of MO: ? 241 ? ? occ ? ? -8.472158e-01 ? -2.305410e+01 > ? ? ? ?Energy of MO: ? 242 ? ? occ ? ? -8.443563e-01 ? -2.297629e+01 > ? ? ? ?Energy of MO: ? 243 ? ? occ ? ? -8.436295e-01 ? -2.295651e+01 > ? ? ? ?Energy of MO: ? 244 ? ? occ ? ? -8.415377e-01 ? -2.289959e+01 > ? ? ? ?Energy of MO: ? 245 ? ? occ ? ? -8.407594e-01 ? -2.287841e+01 > ? ? ? ?Energy of MO: ? 246 ? ? occ ? ? -8.395895e-01 ? -2.284658e+01 > ? ? ? ?Energy of MO: ? 247 ? ? occ ? ? -8.394531e-01 ? -2.284287e+01 > ? ? ? ?Energy of MO: ? 248 ? ? occ ? ? -8.375476e-01 ? -2.279101e+01 > ? ? ? ?Energy of MO: ? 249 ? ? occ ? ? -8.356389e-01 ? -2.273907e+01 > ? ? ? ?Energy of MO: ? 250 ? ? occ ? ? -8.317337e-01 ? -2.263281e+01 > ? ? ? ?Energy of MO: ? 251 ? ? occ ? ? -8.300935e-01 ? -2.258818e+01 > ? ? ? ?Energy of MO: ? 252 ? ? occ ? ? -8.300610e-01 ? -2.258729e+01 > ? ? ? ?Energy of MO: ? 253 ? ? occ ? ? -8.295281e-01 ? -2.257279e+01 > ? ? ? ?Energy of MO: ? 254 ? ? occ ? ? -8.284218e-01 ? -2.254269e+01 > ? ? ? ?Energy of MO: ? 255 ? ? occ ? ? -8.263622e-01 ? -2.248664e+01 > ? ? ? ?Energy of MO: ? 256 ? ? occ ? ? -8.260713e-01 ? -2.247872e+01 > ? ? ? ?Energy of MO: ? 257 ? ? occ ? ? -8.257616e-01 ? -2.247030e+01 > ? ? ? ?Energy of MO: ? 258 ? ? occ ? ? -8.217663e-01 ? -2.236158e+01 > ? ? ? ?Energy of MO: ? 259 ? ? occ ? ? -8.176443e-01 ? -2.224941e+01 > ? ? ? ?Energy of MO: ? 260 ? ? occ ? ? -8.166071e-01 ? -2.222119e+01 > ? ? ? ?Energy of MO: ? 261 ? ? occ ? ? -8.157944e-01 ? -2.219907e+01 > ? ? ? ?Energy of MO: ? 262 ? ? occ ? ? -8.137852e-01 ? -2.214440e+01 > ? ? ? ?Energy of MO: ? 263 ? ? occ ? ? -8.114186e-01 ? -2.208000e+01 > ? ? ? ?Energy of MO: ? 264 ? ? occ ? ? -8.108224e-01 ? -2.206378e+01 > ? ? ? ?Energy of MO: ? 265 ? ? occ ? ? -8.075717e-01 ? -2.197532e+01 > ? ? ? ?Energy of MO: ? 266 ? ? occ ? ? -8.074225e-01 ? -2.197126e+01 > ? ? ? ?Energy of MO: ? 267 ? ? occ ? ? -8.046528e-01 ? -2.189589e+01 > ? ? ? ?Energy of MO: ? 268 ? ? occ ? ? -8.046323e-01 ? -2.189533e+01 > ? ? ? ?Energy of MO: ? 269 ? ? occ ? ? -7.986800e-01 ? -2.173336e+01 > ? ? ? ?Energy of MO: ? 270 ? ? occ ? ? -7.980898e-01 ? -2.171730e+01 > ? ? ? ?Energy of MO: ? 271 ? ? occ ? ? -7.975051e-01 ? -2.170139e+01 > ? ? ? ?Energy of MO: ? 272 ? ? occ ? ? -7.966452e-01 ? -2.167799e+01 > ? ? ? ?Energy of MO: ? 273 ? ? occ ? ? -7.918974e-01 ? -2.154880e+01 > ? ? ? ?Energy of MO: ? 274 ? ? occ ? ? -7.881431e-01 ? -2.144664e+01 > ? ? ? ?Energy of MO: ? 275 ? ? occ ? ? -7.859630e-01 ? -2.138731e+01 > ? ? ? ?Energy of MO: ? 276 ? ? occ ? ? -7.856230e-01 ? -2.137806e+01 > ? ? ? ?Energy of MO: ? 277 ? ? occ ? ? -7.844629e-01 ? -2.134649e+01 > ? ? ? ?Energy of MO: ? 278 ? ? occ ? ? -7.832519e-01 ? -2.131354e+01 > ? ? ? ?Energy of MO: ? 279 ? ? occ ? ? -7.819531e-01 ? -2.127820e+01 > ? ? ? ?Energy of MO: ? 280 ? ? occ ? ? -7.805872e-01 ? -2.124103e+01 > ? ? ? ?Energy of MO: ? 281 ? ? occ ? ? -7.792688e-01 ? -2.120515e+01 > ? ? ? ?Energy of MO: ? 282 ? ? occ ? ? -7.702308e-01 ? -2.095921e+01 > ? ? ? ?Energy of MO: ? 283 ? ? occ ? ? -7.699843e-01 ? -2.095251e+01 > ? ? ? ?Energy of MO: ? 284 ? ? occ ? ? -7.697996e-01 ? -2.094748e+01 > ? ? ? ?Energy of MO: ? 285 ? ? occ ? ? -7.627775e-01 ? -2.075640e+01 > ? ? ? ?Energy of MO: ? 286 ? ? occ ? ? -7.619220e-01 ? -2.073312e+01 > ? ? ? ?Energy of MO: ? 287 ? ? occ ? ? -7.614953e-01 ? -2.072151e+01 > ? ? ? ?Energy of MO: ? 288 ? ? occ ? ? -7.569769e-01 ? -2.059856e+01 > ? ? ? ?Energy of MO: ? 289 ? ? occ ? ? -7.554552e-01 ? -2.055715e+01 > ? ? ? ?Energy of MO: ? 290 ? ? occ ? ? -7.547068e-01 ? -2.053678e+01 > ? ? ? ?Energy of MO: ? 291 ? ? occ ? ? -7.544899e-01 ? -2.053088e+01 > ? ? ? ?Energy of MO: ? 292 ? ? occ ? ? -7.523932e-01 ? -2.047383e+01 > ? ? ? ?Energy of MO: ? 293 ? ? occ ? ? -7.516562e-01 ? -2.045377e+01 > ? ? ? ?Energy of MO: ? 294 ? ? occ ? ? -7.508785e-01 ? -2.043261e+01 > ? ? ? ?Energy of MO: ? 295 ? ? occ ? ? -7.477053e-01 ? -2.034626e+01 > ? ? ? ?Energy of MO: ? 296 ? ? occ ? ? -7.469050e-01 ? -2.032448e+01 > ? ? ? ?Energy of MO: ? 297 ? ? occ ? ? -7.443119e-01 ? -2.025392e+01 > ? ? ? ?Energy of MO: ? 298 ? ? occ ? ? -7.427286e-01 ? -2.021084e+01 > ? ? ? ?Energy of MO: ? 299 ? ? occ ? ? -7.420896e-01 ? -2.019345e+01 > ? ? ? ?Energy of MO: ? 300 ? ? occ ? ? -7.405819e-01 ? -2.015242e+01 > ? ? ? ?Energy of MO: ? 301 ? ? occ ? ? -7.405531e-01 ? -2.015164e+01 > ? ? ? ?Energy of MO: ? 302 ? ? occ ? ? -7.386574e-01 ? -2.010005e+01 > ? ? ? ?Energy of MO: ? 303 ? ? occ ? ? -7.385243e-01 ? -2.009643e+01 > ? ? ? ?Energy of MO: ? 304 ? ? occ ? ? -7.385043e-01 ? -2.009588e+01 > ? ? ? ?Energy of MO: ? 305 ? ? occ ? ? -7.375998e-01 ? -2.007127e+01 > ? ? ? ?Energy of MO: ? 306 ? ? occ ? ? -7.366000e-01 ? -2.004407e+01 > ? ? ? ?Energy of MO: ? 307 ? ? occ ? ? -7.363182e-01 ? -2.003640e+01 > ? ? ? ?Energy of MO: ? 308 ? ? occ ? ? -7.359826e-01 ? -2.002727e+01 > ? ? ? ?Energy of MO: ? 309 ? ? occ ? ? -7.356795e-01 ? -2.001902e+01 > ? ? ? ?Energy of MO: ? 310 ? ? occ ? ? -7.347349e-01 ? -1.999332e+01 > ? ? ? ?Energy of MO: ? 311 ? ? occ ? ? -7.338325e-01 ? -1.996876e+01 > ? ? ? ?Energy of MO: ? 312 ? ? occ ? ? -7.337509e-01 ? -1.996654e+01 > ? ? ? ?Energy of MO: ? 313 ? ? occ ? ? -7.328211e-01 ? -1.994124e+01 > ? ? ? ?Energy of MO: ? 314 ? ? occ ? ? -7.324117e-01 ? -1.993010e+01 > ? ? ? ?Energy of MO: ? 315 ? ? occ ? ? -7.292845e-01 ? -1.984500e+01 > ? ? ? ?Energy of MO: ? 316 ? ? occ ? ? -7.286284e-01 ? -1.982715e+01 > ? ? ? ?Energy of MO: ? 317 ? ? occ ? ? -7.285998e-01 ? -1.982637e+01 > ? ? ? ?Energy of MO: ? 318 ? ? occ ? ? -7.271721e-01 ? -1.978752e+01 > ? ? ? ?Energy of MO: ? 319 ? ? occ ? ? -7.262743e-01 ? -1.976309e+01 > ? ? ? ?Energy of MO: ? 320 ? ? occ ? ? -7.249685e-01 ? -1.972755e+01 > ? ? ? ?Energy of MO: ? 321 ? ? occ ? ? -7.230727e-01 ? -1.967597e+01 > ? ? ? ?Energy of MO: ? 322 ? ? occ ? ? -7.223392e-01 ? -1.965601e+01 > ? ? ? ?Energy of MO: ? 323 ? ? occ ? ? -7.219647e-01 ? -1.964582e+01 > ? ? ? ?Energy of MO: ? 324 ? ? occ ? ? -7.214469e-01 ? -1.963173e+01 > ? ? ? ?Energy of MO: ? 325 ? ? occ ? ? -7.209394e-01 ? -1.961792e+01 > ? ? ? ?Energy of MO: ? 326 ? ? occ ? ? -7.202987e-01 ? -1.960048e+01 > ? ? ? ?Energy of MO: ? 327 ? ? occ ? ? -7.186208e-01 ? -1.955482e+01 > ? ? ? ?Energy of MO: ? 328 ? ? occ ? ? -7.179292e-01 ? -1.953600e+01 > ? ? ? ?Energy of MO: ? 329 ? ? occ ? ? -7.178663e-01 ? -1.953429e+01 > ? ? ? ?Energy of MO: ? 330 ? ? occ ? ? -7.145902e-01 ? -1.944515e+01 > ? ? ? ?Energy of MO: ? 331 ? ? occ ? ? -7.129579e-01 ? -1.940073e+01 > ? ? ? ?Energy of MO: ? 332 ? ? occ ? ? -7.123739e-01 ? -1.938484e+01 > ? ? ? ?Energy of MO: ? 333 ? ? occ ? ? -7.086776e-01 ? -1.928425e+01 > ? ? ? ?Energy of MO: ? 334 ? ? occ ? ? -7.079541e-01 ? -1.926457e+01 > ? ? ? ?Energy of MO: ? 335 ? ? occ ? ? -7.064880e-01 ? -1.922467e+01 > ? ? ? ?Energy of MO: ? 336 ? ? occ ? ? -7.063826e-01 ? -1.922180e+01 > ? ? ? ?Energy of MO: ? 337 ? ? occ ? ? -7.042757e-01 ? -1.916447e+01 > ? ? ? ?Energy of MO: ? 338 ? ? occ ? ? -7.004281e-01 ? -1.905977e+01 > ? ? ? ?Energy of MO: ? 339 ? ? occ ? ? -6.989991e-01 ? -1.902089e+01 > ? ? ? ?Energy of MO: ? 340 ? ? occ ? ? -6.955607e-01 ? -1.892732e+01 > ? ? ? ?Energy of MO: ? 341 ? ? occ ? ? -6.937750e-01 ? -1.887873e+01 > ? ? ? ?Energy of MO: ? 342 ? ? occ ? ? -6.937659e-01 ? -1.887848e+01 > ? ? ? ?Energy of MO: ? 343 ? ? occ ? ? -6.914357e-01 ? -1.881507e+01 > ? ? ? ?Energy of MO: ? 344 ? ? occ ? ? -6.909152e-01 ? -1.880091e+01 > ? ? ? ?Energy of MO: ? 345 ? ? occ ? ? -6.883291e-01 ? -1.873054e+01 > ? ? ? ?Energy of MO: ? 346 ? ? occ ? ? -6.879946e-01 ? -1.872144e+01 > ? ? ? ?Energy of MO: ? 347 ? ? occ ? ? -6.873376e-01 ? -1.870356e+01 > ? ? ? ?Energy of MO: ? 348 ? ? occ ? ? -6.869980e-01 ? -1.869432e+01 > ? ? ? ?Energy of MO: ? 349 ? ? occ ? ? -6.854592e-01 ? -1.865244e+01 > ? ? ? ?Energy of MO: ? 350 ? ? occ ? ? -6.843896e-01 ? -1.862334e+01 > ? ? ? ?Energy of MO: ? 351 ? ? occ ? ? -6.840098e-01 ? -1.861300e+01 > ? ? ? ?Energy of MO: ? 352 ? ? occ ? ? -6.839864e-01 ? -1.861237e+01 > ? ? ? ?Energy of MO: ? 353 ? ? occ ? ? -6.837129e-01 ? -1.860492e+01 > ? ? ? ?Energy of MO: ? 354 ? ? occ ? ? -6.799308e-01 ? -1.850201e+01 > ? ? ? ?Energy of MO: ? 355 ? ? occ ? ? -6.786628e-01 ? -1.846750e+01 > ? ? ? ?Energy of MO: ? 356 ? ? occ ? ? -6.776193e-01 ? -1.843911e+01 > ? ? ? ?Energy of MO: ? 357 ? ? occ ? ? -6.771997e-01 ? -1.842769e+01 > ? ? ? ?Energy of MO: ? 358 ? ? occ ? ? -6.751038e-01 ? -1.837066e+01 > ? ? ? ?Energy of MO: ? 359 ? ? occ ? ? -6.748035e-01 ? -1.836248e+01 > ? ? ? ?Energy of MO: ? 360 ? ? occ ? ? -6.732523e-01 ? -1.832027e+01 > ? ? ? ?Energy of MO: ? 361 ? ? occ ? ? -6.725893e-01 ? -1.830223e+01 > ? ? ? ?Energy of MO: ? 362 ? ? occ ? ? -6.724112e-01 ? -1.829739e+01 > ? ? ? ?Energy of MO: ? 363 ? ? occ ? ? -6.720039e-01 ? -1.828630e+01 > ? ? ? ?Energy of MO: ? 364 ? ? occ ? ? -6.705339e-01 ? -1.824630e+01 > ? ? ? ?Energy of MO: ? 365 ? ? occ ? ? -6.703589e-01 ? -1.824154e+01 > ? ? ? ?Energy of MO: ? 366 ? ? occ ? ? -6.693895e-01 ? -1.821516e+01 > ? ? ? ?Energy of MO: ? 367 ? ? occ ? ? -6.686281e-01 ? -1.819444e+01 > ? ? ? ?Energy of MO: ? 368 ? ? occ ? ? -6.682912e-01 ? -1.818528e+01 > ? ? ? ?Energy of MO: ? 369 ? ? occ ? ? -6.677252e-01 ? -1.816987e+01 > ? ? ? ?Energy of MO: ? 370 ? ? occ ? ? -6.668516e-01 ? -1.814610e+01 > ? ? ? ?Energy of MO: ? 371 ? ? occ ? ? -6.661490e-01 ? -1.812698e+01 > ? ? ? ?Energy of MO: ? 372 ? ? occ ? ? -6.656496e-01 ? -1.811339e+01 > ? ? ? ?Energy of MO: ? 373 ? ? occ ? ? -6.654386e-01 ? -1.810765e+01 > ? ? ? ?Energy of MO: ? 374 ? ? occ ? ? -6.649910e-01 ? -1.809547e+01 > ? ? ? ?Energy of MO: ? 375 ? ? occ ? ? -6.647882e-01 ? -1.808995e+01 > ? ? ? ?Energy of MO: ? 376 ? ? occ ? ? -6.637585e-01 ? -1.806193e+01 > ? ? ? ?Energy of MO: ? 377 ? ? occ ? ? -6.634994e-01 ? -1.805488e+01 > ? ? ? ?Energy of MO: ? 378 ? ? occ ? ? -6.626354e-01 ? -1.803137e+01 > ? ? ? ?Energy of MO: ? 379 ? ? occ ? ? -6.615994e-01 ? -1.800318e+01 > ? ? ? ?Energy of MO: ? 380 ? ? occ ? ? -6.599418e-01 ? -1.795807e+01 > ? ? ? ?Energy of MO: ? 381 ? ? occ ? ? -6.568916e-01 ? -1.787507e+01 > ? ? ? ?Energy of MO: ? 382 ? ? occ ? ? -6.559424e-01 ? -1.784924e+01 > ? ? ? ?Energy of MO: ? 383 ? ? occ ? ? -6.540770e-01 ? -1.779848e+01 > ? ? ? ?Energy of MO: ? 384 ? ? occ ? ? -6.533530e-01 ? -1.777878e+01 > ? ? ? ?Energy of MO: ? 385 ? ? occ ? ? -6.532489e-01 ? -1.777595e+01 > ? ? ? ?Energy of MO: ? 386 ? ? occ ? ? -6.526964e-01 ? -1.776092e+01 > ? ? ? ?Energy of MO: ? 387 ? ? occ ? ? -6.519734e-01 ? -1.774124e+01 > ? ? ? ?Energy of MO: ? 388 ? ? occ ? ? -6.519653e-01 ? -1.774102e+01 > ? ? ? ?Energy of MO: ? 389 ? ? occ ? ? -6.515047e-01 ? -1.772849e+01 > ? ? ? ?Energy of MO: ? 390 ? ? occ ? ? -6.484286e-01 ? -1.764478e+01 > ? ? ? ?Energy of MO: ? 391 ? ? occ ? ? -6.482876e-01 ? -1.764095e+01 > ? ? ? ?Energy of MO: ? 392 ? ? occ ? ? -6.471487e-01 ? -1.760995e+01 > ? ? ? ?Energy of MO: ? 393 ? ? occ ? ? -6.455037e-01 ? -1.756519e+01 > ? ? ? ?Energy of MO: ? 394 ? ? occ ? ? -6.442146e-01 ? -1.753011e+01 > ? ? ? ?Energy of MO: ? 395 ? ? occ ? ? -6.439805e-01 ? -1.752374e+01 > ? ? ? ?Energy of MO: ? 396 ? ? occ ? ? -6.422254e-01 ? -1.747598e+01 > ? ? ? ?Energy of MO: ? 397 ? ? occ ? ? -6.411871e-01 ? -1.744773e+01 > ? ? ? ?Energy of MO: ? 398 ? ? occ ? ? -6.404732e-01 ? -1.742830e+01 > ? ? ? ?Energy of MO: ? 399 ? ? occ ? ? -6.402511e-01 ? -1.742226e+01 > ? ? ? ?Energy of MO: ? 400 ? ? occ ? ? -6.401226e-01 ? -1.741876e+01 > ? ? ? ?Energy of MO: ? 401 ? ? occ ? ? -6.389937e-01 ? -1.738804e+01 > ? ? ? ?Energy of MO: ? 402 ? ? occ ? ? -6.376990e-01 ? -1.735281e+01 > ? ? ? ?Energy of MO: ? 403 ? ? occ ? ? -6.365354e-01 ? -1.732115e+01 > ? ? ? ?Energy of MO: ? 404 ? ? occ ? ? -6.361109e-01 ? -1.730960e+01 > ? ? ? ?Energy of MO: ? 405 ? ? occ ? ? -6.345015e-01 ? -1.726580e+01 > ? ? ? ?Energy of MO: ? 406 ? ? occ ? ? -6.341189e-01 ? -1.725539e+01 > ? ? ? ?Energy of MO: ? 407 ? ? occ ? ? -6.340812e-01 ? -1.725437e+01 > ? ? ? ?Energy of MO: ? 408 ? ? occ ? ? -6.334199e-01 ? -1.723637e+01 > ? ? ? ?Energy of MO: ? 409 ? ? occ ? ? -6.321831e-01 ? -1.720272e+01 > ? ? ? ?Energy of MO: ? 410 ? ? occ ? ? -6.320984e-01 ? -1.720041e+01 > ? ? ? ?Energy of MO: ? 411 ? ? occ ? ? -6.313022e-01 ? -1.717874e+01 > ? ? ? ?Energy of MO: ? 412 ? ? occ ? ? -6.312786e-01 ? -1.717810e+01 > ? ? ? ?Energy of MO: ? 413 ? ? occ ? ? -6.294394e-01 ? -1.712806e+01 > ? ? ? ?Energy of MO: ? 414 ? ? occ ? ? -6.290012e-01 ? -1.711613e+01 > ? ? ? ?Energy of MO: ? 415 ? ? occ ? ? -6.289009e-01 ? -1.711340e+01 > ? ? ? ?Energy of MO: ? 416 ? ? occ ? ? -6.285308e-01 ? -1.710333e+01 > ? ? ? ?Energy of MO: ? 417 ? ? occ ? ? -6.282565e-01 ? -1.709587e+01 > ? ? ? ?Energy of MO: ? 418 ? ? occ ? ? -6.280231e-01 ? -1.708952e+01 > ? ? ? ?Energy of MO: ? 419 ? ? occ ? ? -6.279862e-01 ? -1.708851e+01 > ? ? ? ?Energy of MO: ? 420 ? ? occ ? ? -6.276978e-01 ? -1.708066e+01 > ? ? ? ?Energy of MO: ? 421 ? ? occ ? ? -6.267434e-01 ? -1.705469e+01 > ? ? ? ?Energy of MO: ? 422 ? ? occ ? ? -6.246011e-01 ? -1.699640e+01 > ? ? ? ?Energy of MO: ? 423 ? ? occ ? ? -6.225163e-01 ? -1.693967e+01 > ? ? ? ?Energy of MO: ? 424 ? ? occ ? ? -6.218160e-01 ? -1.692061e+01 > ? ? ? ?Energy of MO: ? 425 ? ? occ ? ? -6.200651e-01 ? -1.687297e+01 > ? ? ? ?Energy of MO: ? 426 ? ? occ ? ? -6.196992e-01 ? -1.686301e+01 > ? ? ? ?Energy of MO: ? 427 ? ? occ ? ? -6.192963e-01 ? -1.685204e+01 > ? ? ? ?Energy of MO: ? 428 ? ? occ ? ? -6.177547e-01 ? -1.681010e+01 > ? ? ? ?Energy of MO: ? 429 ? ? occ ? ? -6.164307e-01 ? -1.677407e+01 > ? ? ? ?Energy of MO: ? 430 ? ? occ ? ? -6.160296e-01 ? -1.676315e+01 > ? ? ? ?Energy of MO: ? 431 ? ? occ ? ? -6.146309e-01 ? -1.672509e+01 > ? ? ? ?Energy of MO: ? 432 ? ? occ ? ? -6.144905e-01 ? -1.672127e+01 > ? ? ? ?Energy of MO: ? 433 ? ? occ ? ? -6.118431e-01 ? -1.664923e+01 > ? ? ? ?Energy of MO: ? 434 ? ? occ ? ? -6.114369e-01 ? -1.663818e+01 > ? ? ? ?Energy of MO: ? 435 ? ? occ ? ? -6.108062e-01 ? -1.662102e+01 > ? ? ? ?Energy of MO: ? 436 ? ? occ ? ? -6.107335e-01 ? -1.661904e+01 > ? ? ? ?Energy of MO: ? 437 ? ? occ ? ? -6.107045e-01 ? -1.661825e+01 > ? ? ? ?Energy of MO: ? 438 ? ? occ ? ? -6.103578e-01 ? -1.660881e+01 > ? ? ? ?Energy of MO: ? 439 ? ? occ ? ? -6.097881e-01 ? -1.659331e+01 > ? ? ? ?Energy of MO: ? 440 ? ? occ ? ? -6.094061e-01 ? -1.658292e+01 > ? ? ? ?Energy of MO: ? 441 ? ? occ ? ? -6.085665e-01 ? -1.656007e+01 > ? ? ? ?Energy of MO: ? 442 ? ? occ ? ? -6.078446e-01 ? -1.654043e+01 > ? ? ? ?Energy of MO: ? 443 ? ? occ ? ? -6.077686e-01 ? -1.653836e+01 > ? ? ? ?Energy of MO: ? 444 ? ? occ ? ? -6.076266e-01 ? -1.653449e+01 > ? ? ? ?Energy of MO: ? 445 ? ? occ ? ? -6.074768e-01 ? -1.653042e+01 > ? ? ? ?Energy of MO: ? 446 ? ? occ ? ? -6.065347e-01 ? -1.650478e+01 > ? ? ? ?Energy of MO: ? 447 ? ? occ ? ? -6.048543e-01 ? -1.645906e+01 > ? ? ? ?Energy of MO: ? 448 ? ? occ ? ? -6.046156e-01 ? -1.645256e+01 > ? ? ? ?Energy of MO: ? 449 ? ? occ ? ? -6.045176e-01 ? -1.644989e+01 > ? ? ? ?Energy of MO: ? 450 ? ? occ ? ? -6.037002e-01 ? -1.642765e+01 > ? ? ? ?Energy of MO: ? 451 ? ? occ ? ? -6.036190e-01 ? -1.642544e+01 > ? ? ? ?Energy of MO: ? 452 ? ? occ ? ? -6.032990e-01 ? -1.641673e+01 > ? ? ? ?Energy of MO: ? 453 ? ? occ ? ? -6.028296e-01 ? -1.640396e+01 > ? ? ? ?Energy of MO: ? 454 ? ? occ ? ? -6.028101e-01 ? -1.640343e+01 > ? ? ? ?Energy of MO: ? 455 ? ? occ ? ? -6.015719e-01 ? -1.636974e+01 > ? ? ? ?Energy of MO: ? 456 ? ? occ ? ? -6.005409e-01 ? -1.634168e+01 > ? ? ? ?Energy of MO: ? 457 ? ? occ ? ? -6.001985e-01 ? -1.633236e+01 > ? ? ? ?Energy of MO: ? 458 ? ? occ ? ? -5.995119e-01 ? -1.631368e+01 > ? ? ? ?Energy of MO: ? 459 ? ? occ ? ? -5.994552e-01 ? -1.631214e+01 > ? ? ? ?Energy of MO: ? 460 ? ? occ ? ? -5.993928e-01 ? -1.631044e+01 > ? ? ? ?Energy of MO: ? 461 ? ? occ ? ? -5.986667e-01 ? -1.629068e+01 > ? ? ? ?Energy of MO: ? 462 ? ? occ ? ? -5.985838e-01 ? -1.628842e+01 > ? ? ? ?Energy of MO: ? 463 ? ? occ ? ? -5.979650e-01 ? -1.627159e+01 > ? ? ? ?Energy of MO: ? 464 ? ? occ ? ? -5.974024e-01 ? -1.625628e+01 > ? ? ? ?Energy of MO: ? 465 ? ? occ ? ? -5.969563e-01 ? -1.624414e+01 > ? ? ? ?Energy of MO: ? 466 ? ? occ ? ? -5.960555e-01 ? -1.621962e+01 > ? ? ? ?Energy of MO: ? 467 ? ? occ ? ? -5.955441e-01 ? -1.620571e+01 > ? ? ? ?Energy of MO: ? 468 ? ? occ ? ? -5.954987e-01 ? -1.620447e+01 > ? ? ? ?Energy of MO: ? 469 ? ? occ ? ? -5.954532e-01 ? -1.620324e+01 > ? ? ? ?Energy of MO: ? 470 ? ? occ ? ? -5.926365e-01 ? -1.612659e+01 > ? ? ? ?Energy of MO: ? 471 ? ? occ ? ? -5.926094e-01 ? -1.612585e+01 > ? ? ? ?Energy of MO: ? 472 ? ? occ ? ? -5.924112e-01 ? -1.612046e+01 > ? ? ? ?Energy of MO: ? 473 ? ? occ ? ? -5.923491e-01 ? -1.611877e+01 > ? ? ? ?Energy of MO: ? 474 ? ? occ ? ? -5.913920e-01 ? -1.609272e+01 > ? ? ? ?Energy of MO: ? 475 ? ? occ ? ? -5.910915e-01 ? -1.608455e+01 > ? ? ? ?Energy of MO: ? 476 ? ? occ ? ? -5.909654e-01 ? -1.608112e+01 > ? ? ? ?Energy of MO: ? 477 ? ? occ ? ? -5.905328e-01 ? -1.606934e+01 > ? ? ? ?Energy of MO: ? 478 ? ? occ ? ? -5.902339e-01 ? -1.606121e+01 > ? ? ? ?Energy of MO: ? 479 ? ? occ ? ? -5.900583e-01 ? -1.605643e+01 > ? ? ? ?Energy of MO: ? 480 ? ? occ ? ? -5.895513e-01 ? -1.604264e+01 > ? ? ? ?Energy of MO: ? 481 ? ? occ ? ? -5.890991e-01 ? -1.603033e+01 > ? ? ? ?Energy of MO: ? 482 ? ? occ ? ? -5.886746e-01 ? -1.601878e+01 > ? ? ? ?Energy of MO: ? 483 ? ? occ ? ? -5.881787e-01 ? -1.600528e+01 > ? ? ? ?Energy of MO: ? 484 ? ? occ ? ? -5.878504e-01 ? -1.599635e+01 > ? ? ? ?Energy of MO: ? 485 ? ? occ ? ? -5.878236e-01 ? -1.599562e+01 > ? ? ? ?Energy of MO: ? 486 ? ? occ ? ? -5.874754e-01 ? -1.598615e+01 > ? ? ? ?Energy of MO: ? 487 ? ? occ ? ? -5.872041e-01 ? -1.597876e+01 > ? ? ? ?Energy of MO: ? 488 ? ? occ ? ? -5.870599e-01 ? -1.597484e+01 > ? ? ? ?Energy of MO: ? 489 ? ? occ ? ? -5.867229e-01 ? -1.596567e+01 > ? ? ? ?Energy of MO: ? 490 ? ? occ ? ? -5.866785e-01 ? -1.596446e+01 > ? ? ? ?Energy of MO: ? 491 ? ? occ ? ? -5.866241e-01 ? -1.596298e+01 > ? ? ? ?Energy of MO: ? 492 ? ? occ ? ? -5.864662e-01 ? -1.595869e+01 > ? ? ? ?Energy of MO: ? 493 ? ? occ ? ? -5.856525e-01 ? -1.593654e+01 > ? ? ? ?Energy of MO: ? 494 ? ? occ ? ? -5.853047e-01 ? -1.592708e+01 > ? ? ? ?Energy of MO: ? 495 ? ? occ ? ? -5.851669e-01 ? -1.592333e+01 > ? ? ? ?Energy of MO: ? 496 ? ? occ ? ? -5.847420e-01 ? -1.591177e+01 > ? ? ? ?Energy of MO: ? 497 ? ? occ ? ? -5.843475e-01 ? -1.590103e+01 > ? ? ? ?Energy of MO: ? 498 ? ? occ ? ? -5.842327e-01 ? -1.589791e+01 > ? ? ? ?Energy of MO: ? 499 ? ? occ ? ? -5.841304e-01 ? -1.589513e+01 > ? ? ? ?Energy of MO: ? 500 ? ? occ ? ? -5.836359e-01 ? -1.588167e+01 > ? ? ? ?Energy of MO: ? 501 ? ? occ ? ? -5.826762e-01 ? -1.585555e+01 > ? ? ? ?Energy of MO: ? 502 ? ? occ ? ? -5.826300e-01 ? -1.585429e+01 > ? ? ? ?Energy of MO: ? 503 ? ? occ ? ? -5.822334e-01 ? -1.584350e+01 > ? ? ? ?Energy of MO: ? 504 ? ? occ ? ? -5.821881e-01 ? -1.584227e+01 > ? ? ? ?Energy of MO: ? 505 ? ? occ ? ? -5.816118e-01 ? -1.582659e+01 > ? ? ? ?Energy of MO: ? 506 ? ? occ ? ? -5.800227e-01 ? -1.578335e+01 > ? ? ? ?Energy of MO: ? 507 ? ? occ ? ? -5.799771e-01 ? -1.578211e+01 > ? ? ? ?Energy of MO: ? 508 ? ? occ ? ? -5.798229e-01 ? -1.577791e+01 > ? ? ? ?Energy of MO: ? 509 ? ? occ ? ? -5.793712e-01 ? -1.576562e+01 > ? ? ? ?Energy of MO: ? 510 ? ? occ ? ? -5.792250e-01 ? -1.576164e+01 > ? ? ? ?Energy of MO: ? 511 ? ? occ ? ? -5.781230e-01 ? -1.573165e+01 > ? ? ? ?Energy of MO: ? 512 ? ? occ ? ? -5.780442e-01 ? -1.572951e+01 > ? ? ? ?Energy of MO: ? 513 ? ? occ ? ? -5.774534e-01 ? -1.571343e+01 > ? ? ? ?Energy of MO: ? 514 ? ? occ ? ? -5.772912e-01 ? -1.570902e+01 > ? ? ? ?Energy of MO: ? 515 ? ? occ ? ? -5.767735e-01 ? -1.569493e+01 > ? ? ? ?Energy of MO: ? 516 ? ? occ ? ? -5.766411e-01 ? -1.569133e+01 > ? ? ? ?Energy of MO: ? 517 ? ? occ ? ? -5.763439e-01 ? -1.568324e+01 > ? ? ? ?Energy of MO: ? 518 ? ? occ ? ? -5.759477e-01 ? -1.567246e+01 > ? ? ? ?Energy of MO: ? 519 ? ? occ ? ? -5.755148e-01 ? -1.566068e+01 > ? ? ? ?Energy of MO: ? 520 ? ? occ ? ? -5.752144e-01 ? -1.565251e+01 > ? ? ? ?Energy of MO: ? 521 ? ? occ ? ? -5.751559e-01 ? -1.565091e+01 > ? ? ? ?Energy of MO: ? 522 ? ? occ ? ? -5.748961e-01 ? -1.564384e+01 > ? ? ? ?Energy of MO: ? 523 ? ? occ ? ? -5.742795e-01 ? -1.562707e+01 > ? ? ? ?Energy of MO: ? 524 ? ? occ ? ? -5.740351e-01 ? -1.562041e+01 > ? ? ? ?Energy of MO: ? 525 ? ? occ ? ? -5.736039e-01 ? -1.560868e+01 > ? ? ? ?Energy of MO: ? 526 ? ? occ ? ? -5.731212e-01 ? -1.559555e+01 > ? ? ? ?Energy of MO: ? 527 ? ? occ ? ? -5.728421e-01 ? -1.558795e+01 > ? ? ? ?Energy of MO: ? 528 ? ? occ ? ? -5.727818e-01 ? -1.558631e+01 > ? ? ? ?Energy of MO: ? 529 ? ? occ ? ? -5.720266e-01 ? -1.556576e+01 > ? ? ? ?Energy of MO: ? 530 ? ? occ ? ? -5.719013e-01 ? -1.556235e+01 > ? ? ? ?Energy of MO: ? 531 ? ? occ ? ? -5.715123e-01 ? -1.555177e+01 > ? ? ? ?Energy of MO: ? 532 ? ? occ ? ? -5.701362e-01 ? -1.551432e+01 > ? ? ? ?Energy of MO: ? 533 ? ? occ ? ? -5.695393e-01 ? -1.549808e+01 > ? ? ? ?Energy of MO: ? 534 ? ? occ ? ? -5.693384e-01 ? -1.549261e+01 > ? ? ? ?Energy of MO: ? 535 ? ? occ ? ? -5.684732e-01 ? -1.546907e+01 > ? ? ? ?Energy of MO: ? 536 ? ? occ ? ? -5.679064e-01 ? -1.545364e+01 > ? ? ? ?Energy of MO: ? 537 ? ? occ ? ? -5.678225e-01 ? -1.545136e+01 > ? ? ? ?Energy of MO: ? 538 ? ? occ ? ? -5.675498e-01 ? -1.544394e+01 > ? ? ? ?Energy of MO: ? 539 ? ? occ ? ? -5.673379e-01 ? -1.543817e+01 > ? ? ? ?Energy of MO: ? 540 ? ? occ ? ? -5.665608e-01 ? -1.541703e+01 > ? ? ? ?Energy of MO: ? 541 ? ? occ ? ? -5.664045e-01 ? -1.541277e+01 > ? ? ? ?Energy of MO: ? 542 ? ? occ ? ? -5.655182e-01 ? -1.538866e+01 > ? ? ? ?Energy of MO: ? 543 ? ? occ ? ? -5.653968e-01 ? -1.538535e+01 > ? ? ? ?Energy of MO: ? 544 ? ? occ ? ? -5.643489e-01 ? -1.535684e+01 > ? ? ? ?Energy of MO: ? 545 ? ? occ ? ? -5.639119e-01 ? -1.534495e+01 > ? ? ? ?Energy of MO: ? 546 ? ? occ ? ? -5.634915e-01 ? -1.533351e+01 > ? ? ? ?Energy of MO: ? 547 ? ? occ ? ? -5.620253e-01 ? -1.529361e+01 > ? ? ? ?Energy of MO: ? 548 ? ? occ ? ? -5.616639e-01 ? -1.528377e+01 > ? ? ? ?Energy of MO: ? 549 ? ? occ ? ? -5.612663e-01 ? -1.527296e+01 > ? ? ? ?Energy of MO: ? 550 ? ? occ ? ? -5.608054e-01 ? -1.526041e+01 > ? ? ? ?Energy of MO: ? 551 ? ? occ ? ? -5.592016e-01 ? -1.521677e+01 > ? ? ? ?Energy of MO: ? 552 ? ? occ ? ? -5.585290e-01 ? -1.519847e+01 > ? ? ? ?Energy of MO: ? 553 ? ? occ ? ? -5.583528e-01 ? -1.519368e+01 > ? ? ? ?Energy of MO: ? 554 ? ? occ ? ? -5.568859e-01 ? -1.515376e+01 > ? ? ? ?Energy of MO: ? 555 ? ? occ ? ? -5.543140e-01 ? -1.508377e+01 > ? ? ? ?Energy of MO: ? 556 ? ? occ ? ? -5.538410e-01 ? -1.507090e+01 > ? ? ? ?Energy of MO: ? 557 ? ? occ ? ? -5.535284e-01 ? -1.506239e+01 > ? ? ? ?Energy of MO: ? 558 ? ? occ ? ? -5.527588e-01 ? -1.504145e+01 > ? ? ? ?Energy of MO: ? 559 ? ? occ ? ? -5.522767e-01 ? -1.502834e+01 > ? ? ? ?Energy of MO: ? 560 ? ? occ ? ? -5.520131e-01 ? -1.502116e+01 > ? ? ? ?Energy of MO: ? 561 ? ? occ ? ? -5.512044e-01 ? -1.499915e+01 > ? ? ? ?Energy of MO: ? 562 ? ? occ ? ? -5.502015e-01 ? -1.497186e+01 > ? ? ? ?Energy of MO: ? 563 ? ? occ ? ? -5.487194e-01 ? -1.493153e+01 > ? ? ? ?Energy of MO: ? 564 ? ? occ ? ? -5.474322e-01 ? -1.489651e+01 > ? ? ? ?Energy of MO: ? 565 ? ? occ ? ? -5.462562e-01 ? -1.486451e+01 > ? ? ? ?Energy of MO: ? 566 ? ? occ ? ? -5.460535e-01 ? -1.485899e+01 > ? ? ? ?Energy of MO: ? 567 ? ? occ ? ? -5.459642e-01 ? -1.485656e+01 > ? ? ? ?Energy of MO: ? 568 ? ? occ ? ? -5.452876e-01 ? -1.483815e+01 > ? ? ? ?Energy of MO: ? 569 ? ? occ ? ? -5.451009e-01 ? -1.483307e+01 > ? ? ? ?Energy of MO: ? 570 ? ? occ ? ? -5.443738e-01 ? -1.481328e+01 > ? ? ? ?Energy of MO: ? 571 ? ? occ ? ? -5.439843e-01 ? -1.480269e+01 > ? ? ? ?Energy of MO: ? 572 ? ? occ ? ? -5.436114e-01 ? -1.479254e+01 > ? ? ? ?Energy of MO: ? 573 ? ? occ ? ? -5.434690e-01 ? -1.478866e+01 > ? ? ? ?Energy of MO: ? 574 ? ? occ ? ? -5.432930e-01 ? -1.478387e+01 > ? ? ? ?Energy of MO: ? 575 ? ? occ ? ? -5.427166e-01 ? -1.476819e+01 > ? ? ? ?Energy of MO: ? 576 ? ? occ ? ? -5.421954e-01 ? -1.475401e+01 > ? ? ? ?Energy of MO: ? 577 ? ? occ ? ? -5.416563e-01 ? -1.473934e+01 > ? ? ? ?Energy of MO: ? 578 ? ? occ ? ? -5.410720e-01 ? -1.472344e+01 > ? ? ? ?Energy of MO: ? 579 ? ? occ ? ? -5.400148e-01 ? -1.469467e+01 > ? ? ? ?Energy of MO: ? 580 ? ? occ ? ? -5.397788e-01 ? -1.468825e+01 > ? ? ? ?Energy of MO: ? 581 ? ? occ ? ? -5.392456e-01 ? -1.467374e+01 > ? ? ? ?Energy of MO: ? 582 ? ? occ ? ? -5.386162e-01 ? -1.465661e+01 > ? ? ? ?Energy of MO: ? 583 ? ? occ ? ? -5.379105e-01 ? -1.463741e+01 > ? ? ? ?Energy of MO: ? 584 ? ? occ ? ? -5.376677e-01 ? -1.463080e+01 > ? ? ? ?Energy of MO: ? 585 ? ? occ ? ? -5.363394e-01 ? -1.459465e+01 > ? ? ? ?Energy of MO: ? 586 ? ? occ ? ? -5.362346e-01 ? -1.459180e+01 > ? ? ? ?Energy of MO: ? 587 ? ? occ ? ? -5.360621e-01 ? -1.458711e+01 > ? ? ? ?Energy of MO: ? 588 ? ? occ ? ? -5.351160e-01 ? -1.456137e+01 > ? ? ? ?Energy of MO: ? 589 ? ? occ ? ? -5.345113e-01 ? -1.454491e+01 > ? ? ? ?Energy of MO: ? 590 ? ? occ ? ? -5.341952e-01 ? -1.453631e+01 > ? ? ? ?Energy of MO: ? 591 ? ? occ ? ? -5.336948e-01 ? -1.452269e+01 > ? ? ? ?Energy of MO: ? 592 ? ? occ ? ? -5.335120e-01 ? -1.451772e+01 > ? ? ? ?Energy of MO: ? 593 ? ? occ ? ? -5.323954e-01 ? -1.448733e+01 > ? ? ? ?Energy of MO: ? 594 ? ? occ ? ? -5.321830e-01 ? -1.448155e+01 > ? ? ? ?Energy of MO: ? 595 ? ? occ ? ? -5.318694e-01 ? -1.447302e+01 > ? ? ? ?Energy of MO: ? 596 ? ? occ ? ? -5.311938e-01 ? -1.445464e+01 > ? ? ? ?Energy of MO: ? 597 ? ? occ ? ? -5.294022e-01 ? -1.440588e+01 > ? ? ? ?Energy of MO: ? 598 ? ? occ ? ? -5.281250e-01 ? -1.437113e+01 > ? ? ? ?Energy of MO: ? 599 ? ? occ ? ? -5.280086e-01 ? -1.436796e+01 > ? ? ? ?Energy of MO: ? 600 ? ? occ ? ? -5.268988e-01 ? -1.433776e+01 > ? ? ? ?Energy of MO: ? 601 ? ? occ ? ? -5.237852e-01 ? -1.425303e+01 > ? ? ? ?Energy of MO: ? 602 ? ? occ ? ? -5.228657e-01 ? -1.422801e+01 > ? ? ? ?Energy of MO: ? 603 ? ? occ ? ? -5.217090e-01 ? -1.419654e+01 > ? ? ? ?Energy of MO: ? 604 ? ? occ ? ? -5.209362e-01 ? -1.417551e+01 > ? ? ? ?Energy of MO: ? 605 ? ? occ ? ? -5.202542e-01 ? -1.415695e+01 > ? ? ? ?Energy of MO: ? 606 ? ? occ ? ? -5.186411e-01 ? -1.411306e+01 > ? ? ? ?Energy of MO: ? 607 ? ? occ ? ? -5.180383e-01 ? -1.409665e+01 > ? ? ? ?Energy of MO: ? 608 ? ? occ ? ? -5.174757e-01 ? -1.408134e+01 > ? ? ? ?Energy of MO: ? 609 ? ? occ ? ? -5.169544e-01 ? -1.406716e+01 > ? ? ? ?Energy of MO: ? 610 ? ? occ ? ? -5.159073e-01 ? -1.403866e+01 > ? ? ? ?Energy of MO: ? 611 ? ? occ ? ? -5.152404e-01 ? -1.402052e+01 > ? ? ? ?Energy of MO: ? 612 ? ? occ ? ? -5.142498e-01 ? -1.399356e+01 > ? ? ? ?Energy of MO: ? 613 ? ? occ ? ? -5.131514e-01 ? -1.396367e+01 > ? ? ? ?Energy of MO: ? 614 ? ? occ ? ? -5.128674e-01 ? -1.395594e+01 > ? ? ? ?Energy of MO: ? 615 ? ? occ ? ? -5.126023e-01 ? -1.394873e+01 > ? ? ? ?Energy of MO: ? 616 ? ? occ ? ? -5.121911e-01 ? -1.393754e+01 > ? ? ? ?Energy of MO: ? 617 ? ? occ ? ? -5.094487e-01 ? -1.386291e+01 > ? ? ? ?Energy of MO: ? 618 ? ? occ ? ? -5.089754e-01 ? -1.385004e+01 > ? ? ? ?Energy of MO: ? 619 ? ? occ ? ? -5.084165e-01 ? -1.383483e+01 > ? ? ? ?Energy of MO: ? 620 ? ? occ ? ? -5.077748e-01 ? -1.381737e+01 > ? ? ? ?Energy of MO: ? 621 ? ? occ ? ? -5.073293e-01 ? -1.380524e+01 > ? ? ? ?Energy of MO: ? 622 ? ? occ ? ? -5.059913e-01 ? -1.376884e+01 > ? ? ? ?Energy of MO: ? 623 ? ? occ ? ? -5.055217e-01 ? -1.375606e+01 > ? ? ? ?Energy of MO: ? 624 ? ? occ ? ? -5.051621e-01 ? -1.374627e+01 > ? ? ? ?Energy of MO: ? 625 ? ? occ ? ? -5.042391e-01 ? -1.372116e+01 > ? ? ? ?Energy of MO: ? 626 ? ? occ ? ? -5.040554e-01 ? -1.371615e+01 > ? ? ? ?Energy of MO: ? 627 ? ? occ ? ? -5.034787e-01 ? -1.370046e+01 > ? ? ? ?Energy of MO: ? 628 ? ? occ ? ? -5.034009e-01 ? -1.369835e+01 > ? ? ? ?Energy of MO: ? 629 ? ? occ ? ? -5.023103e-01 ? -1.366867e+01 > ? ? ? ?Energy of MO: ? 630 ? ? occ ? ? -5.014279e-01 ? -1.364466e+01 > ? ? ? ?Energy of MO: ? 631 ? ? occ ? ? -5.013267e-01 ? -1.364190e+01 > ? ? ? ?Energy of MO: ? 632 ? ? occ ? ? -5.009373e-01 ? -1.363131e+01 > ? ? ? ?Energy of MO: ? 633 ? ? occ ? ? -5.008163e-01 ? -1.362801e+01 > ? ? ? ?Energy of MO: ? 634 ? ? occ ? ? -5.001833e-01 ? -1.361079e+01 > ? ? ? ?Energy of MO: ? 635 ? ? occ ? ? -5.001163e-01 ? -1.360897e+01 > ? ? ? ?Energy of MO: ? 636 ? ? occ ? ? -4.999612e-01 ? -1.360474e+01 > ? ? ? ?Energy of MO: ? 637 ? ? occ ? ? -4.998309e-01 ? -1.360120e+01 > ? ? ? ?Energy of MO: ? 638 ? ? occ ? ? -4.992481e-01 ? -1.358534e+01 > ? ? ? ?Energy of MO: ? 639 ? ? occ ? ? -4.988746e-01 ? -1.357518e+01 > ? ? ? ?Energy of MO: ? 640 ? ? occ ? ? -4.971669e-01 ? -1.352871e+01 > ? ? ? ?Energy of MO: ? 641 ? ? occ ? ? -4.962060e-01 ? -1.350256e+01 > ? ? ? ?Energy of MO: ? 642 ? ? occ ? ? -4.958765e-01 ? -1.349359e+01 > ? ? ? ?Energy of MO: ? 643 ? ? occ ? ? -4.956398e-01 ? -1.348715e+01 > ? ? ? ?Energy of MO: ? 644 ? ? occ ? ? -4.955233e-01 ? -1.348398e+01 > ? ? ? ?Energy of MO: ? 645 ? ? occ ? ? -4.952438e-01 ? -1.347638e+01 > ? ? ? ?Energy of MO: ? 646 ? ? occ ? ? -4.947562e-01 ? -1.346311e+01 > ? ? ? ?Energy of MO: ? 647 ? ? occ ? ? -4.944460e-01 ? -1.345467e+01 > ? ? ? ?Energy of MO: ? 648 ? ? occ ? ? -4.933640e-01 ? -1.342522e+01 > ? ? ? ?Energy of MO: ? 649 ? ? occ ? ? -4.923590e-01 ? -1.339788e+01 > ? ? ? ?Energy of MO: ? 650 ? ? occ ? ? -4.920241e-01 ? -1.338877e+01 > ? ? ? ?Energy of MO: ? 651 ? ? occ ? ? -4.909472e-01 ? -1.335946e+01 > ? ? ? ?Energy of MO: ? 652 ? ? occ ? ? -4.908319e-01 ? -1.335632e+01 > ? ? ? ?Energy of MO: ? 653 ? ? occ ? ? -4.906852e-01 ? -1.335233e+01 > ? ? ? ?Energy of MO: ? 654 ? ? occ ? ? -4.904078e-01 ? -1.334478e+01 > ? ? ? ?Energy of MO: ? 655 ? ? occ ? ? -4.902665e-01 ? -1.334094e+01 > ? ? ? ?Energy of MO: ? 656 ? ? occ ? ? -4.896419e-01 ? -1.332394e+01 > ? ? ? ?Energy of MO: ? 657 ? ? occ ? ? -4.895977e-01 ? -1.332274e+01 > ? ? ? ?Energy of MO: ? 658 ? ? occ ? ? -4.894317e-01 ? -1.331822e+01 > ? ? ? ?Energy of MO: ? 659 ? ? occ ? ? -4.890884e-01 ? -1.330888e+01 > ? ? ? ?Energy of MO: ? 660 ? ? occ ? ? -4.888788e-01 ? -1.330318e+01 > ? ? ? ?Energy of MO: ? 661 ? ? occ ? ? -4.885247e-01 ? -1.329354e+01 > ? ? ? ?Energy of MO: ? 662 ? ? occ ? ? -4.867911e-01 ? -1.324637e+01 > ? ? ? ?Energy of MO: ? 663 ? ? occ ? ? -4.860175e-01 ? -1.322532e+01 > ? ? ? ?Energy of MO: ? 664 ? ? occ ? ? -4.851652e-01 ? -1.320212e+01 > ? ? ? ?Energy of MO: ? 665 ? ? occ ? ? -4.850960e-01 ? -1.320024e+01 > ? ? ? ?Energy of MO: ? 666 ? ? occ ? ? -4.849297e-01 ? -1.319571e+01 > ? ? ? ?Energy of MO: ? 667 ? ? occ ? ? -4.832217e-01 ? -1.314924e+01 > ? ? ? ?Energy of MO: ? 668 ? ? occ ? ? -4.829321e-01 ? -1.314136e+01 > ? ? ? ?Energy of MO: ? 669 ? ? occ ? ? -4.827975e-01 ? -1.313769e+01 > ? ? ? ?Energy of MO: ? 670 ? ? occ ? ? -4.826314e-01 ? -1.313317e+01 > ? ? ? ?Energy of MO: ? 671 ? ? occ ? ? -4.825365e-01 ? -1.313059e+01 > ? ? ? ?Energy of MO: ? 672 ? ? occ ? ? -4.821545e-01 ? -1.312020e+01 > ? ? ? ?Energy of MO: ? 673 ? ? occ ? ? -4.806789e-01 ? -1.308004e+01 > ? ? ? ?Energy of MO: ? 674 ? ? occ ? ? -4.801805e-01 ? -1.306648e+01 > ? ? ? ?Energy of MO: ? 675 ? ? occ ? ? -4.795687e-01 ? -1.304983e+01 > ? ? ? ?Energy of MO: ? 676 ? ? occ ? ? -4.793520e-01 ? -1.304394e+01 > ? ? ? ?Energy of MO: ? 677 ? ? occ ? ? -4.785346e-01 ? -1.302169e+01 > ? ? ? ?Energy of MO: ? 678 ? ? occ ? ? -4.779329e-01 ? -1.300532e+01 > ? ? ? ?Energy of MO: ? 679 ? ? occ ? ? -4.772457e-01 ? -1.298662e+01 > ? ? ? ?Energy of MO: ? 680 ? ? occ ? ? -4.766332e-01 ? -1.296995e+01 > ? ? ? ?Energy of MO: ? 681 ? ? occ ? ? -4.750979e-01 ? -1.292817e+01 > ? ? ? ?Energy of MO: ? 682 ? ? occ ? ? -4.750086e-01 ? -1.292575e+01 > ? ? ? ?Energy of MO: ? 683 ? ? occ ? ? -4.740950e-01 ? -1.290089e+01 > ? ? ? ?Energy of MO: ? 684 ? ? occ ? ? -4.734057e-01 ? -1.288213e+01 > ? ? ? ?Energy of MO: ? 685 ? ? occ ? ? -4.715147e-01 ? -1.283067e+01 > ? ? ? ?Energy of MO: ? 686 ? ? occ ? ? -4.714422e-01 ? -1.282870e+01 > ? ? ? ?Energy of MO: ? 687 ? ? occ ? ? -4.712764e-01 ? -1.282419e+01 > ? ? ? ?Energy of MO: ? 688 ? ? occ ? ? -4.712049e-01 ? -1.282224e+01 > ? ? ? ?Energy of MO: ? 689 ? ? occ ? ? -4.706867e-01 ? -1.280814e+01 > ? ? ? ?Energy of MO: ? 690 ? ? occ ? ? -4.705123e-01 ? -1.280339e+01 > ? ? ? ?Energy of MO: ? 691 ? ? occ ? ? -4.697362e-01 ? -1.278228e+01 > ? ? ? ?Energy of MO: ? 692 ? ? occ ? ? -4.695540e-01 ? -1.277732e+01 > ? ? ? ?Energy of MO: ? 693 ? ? occ ? ? -4.692807e-01 ? -1.276988e+01 > ? ? ? ?Energy of MO: ? 694 ? ? occ ? ? -4.682016e-01 ? -1.274052e+01 > ? ? ? ?Energy of MO: ? 695 ? ? occ ? ? -4.672467e-01 ? -1.271453e+01 > ? ? ? ?Energy of MO: ? 696 ? ? occ ? ? -4.671796e-01 ? -1.271270e+01 > ? ? ? ?Energy of MO: ? 697 ? ? occ ? ? -4.662444e-01 ? -1.268726e+01 > ? ? ? ?Energy of MO: ? 698 ? ? occ ? ? -4.660170e-01 ? -1.268107e+01 > ? ? ? ?Energy of MO: ? 699 ? ? occ ? ? -4.653349e-01 ? -1.266251e+01 > ? ? ? ?Energy of MO: ? 700 ? ? occ ? ? -4.645280e-01 ? -1.264055e+01 > ? ? ? ?Energy of MO: ? 701 ? ? occ ? ? -4.643633e-01 ? -1.263607e+01 > ? ? ? ?Energy of MO: ? 702 ? ? occ ? ? -4.640376e-01 ? -1.262721e+01 > ? ? ? ?Energy of MO: ? 703 ? ? occ ? ? -4.634804e-01 ? -1.261204e+01 > ? ? ? ?Energy of MO: ? 704 ? ? occ ? ? -4.622501e-01 ? -1.257857e+01 > ? ? ? ?Energy of MO: ? 705 ? ? occ ? ? -4.617328e-01 ? -1.256449e+01 > ? ? ? ?Energy of MO: ? 706 ? ? occ ? ? -4.612094e-01 ? -1.255025e+01 > ? ? ? ?Energy of MO: ? 707 ? ? occ ? ? -4.610642e-01 ? -1.254630e+01 > ? ? ? ?Energy of MO: ? 708 ? ? occ ? ? -4.598927e-01 ? -1.251442e+01 > ? ? ? ?Energy of MO: ? 709 ? ? occ ? ? -4.595875e-01 ? -1.250611e+01 > ? ? ? ?Energy of MO: ? 710 ? ? occ ? ? -4.578324e-01 ? -1.245835e+01 > ? ? ? ?Energy of MO: ? 711 ? ? occ ? ? -4.576766e-01 ? -1.245411e+01 > ? ? ? ?Energy of MO: ? 712 ? ? occ ? ? -4.570690e-01 ? -1.243758e+01 > ? ? ? ?Energy of MO: ? 713 ? ? occ ? ? -4.566262e-01 ? -1.242553e+01 > ? ? ? ?Energy of MO: ? 714 ? ? occ ? ? -4.565706e-01 ? -1.242402e+01 > ? ? ? ?Energy of MO: ? 715 ? ? occ ? ? -4.555419e-01 ? -1.239603e+01 > ? ? ? ?Energy of MO: ? 716 ? ? occ ? ? -4.549246e-01 ? -1.237923e+01 > ? ? ? ?Energy of MO: ? 717 ? ? occ ? ? -4.543062e-01 ? -1.236240e+01 > ? ? ? ?Energy of MO: ? 718 ? ? occ ? ? -4.532697e-01 ? -1.233419e+01 > ? ? ? ?Energy of MO: ? 719 ? ? occ ? ? -4.530881e-01 ? -1.232925e+01 > ? ? ? ?Energy of MO: ? 720 ? ? occ ? ? -4.516650e-01 ? -1.229053e+01 > ? ? ? ?Energy of MO: ? 721 ? ? occ ? ? -4.508749e-01 ? -1.226903e+01 > ? ? ? ?Energy of MO: ? 722 ? ? occ ? ? -4.501881e-01 ? -1.225034e+01 > ? ? ? ?Energy of MO: ? 723 ? ? occ ? ? -4.499811e-01 ? -1.224471e+01 > ? ? ? ?Energy of MO: ? 724 ? ? occ ? ? -4.485630e-01 ? -1.220612e+01 > ? ? ? ?Energy of MO: ? 725 ? ? occ ? ? -4.467410e-01 ? -1.215654e+01 > ? ? ? ?Energy of MO: ? 726 ? ? occ ? ? -4.449924e-01 ? -1.210896e+01 > ? ? ? ?Energy of MO: ? 727 ? ? occ ? ? -4.444248e-01 ? -1.209351e+01 > ? ? ? ?Energy of MO: ? 728 ? ? occ ? ? -4.442803e-01 ? -1.208958e+01 > ? ? ? ?Energy of MO: ? 729 ? ? occ ? ? -4.434380e-01 ? -1.206666e+01 > ? ? ? ?Energy of MO: ? 730 ? ? occ ? ? -4.427808e-01 ? -1.204878e+01 > ? ? ? ?Energy of MO: ? 731 ? ? occ ? ? -4.424647e-01 ? -1.204017e+01 > ? ? ? ?Energy of MO: ? 732 ? ? occ ? ? -4.418907e-01 ? -1.202455e+01 > ? ? ? ?Energy of MO: ? 733 ? ? occ ? ? -4.403606e-01 ? -1.198292e+01 > ? ? ? ?Energy of MO: ? 734 ? ? occ ? ? -4.386419e-01 ? -1.193615e+01 > ? ? ? ?Energy of MO: ? 735 ? ? occ ? ? -4.367446e-01 ? -1.188452e+01 > ? ? ? ?Energy of MO: ? 736 ? ? occ ? ? -4.343459e-01 ? -1.181925e+01 > ? ? ? ?Energy of MO: ? 737 ? ? occ ? ? -4.341413e-01 ? -1.181368e+01 > ? ? ? ?Energy of MO: ? 738 ? ? occ ? ? -4.332094e-01 ? -1.178832e+01 > ? ? ? ?Energy of MO: ? 739 ? ? occ ? ? -4.328309e-01 ? -1.177802e+01 > ? ? ? ?Energy of MO: ? 740 ? ? occ ? ? -4.322542e-01 ? -1.176233e+01 > ? ? ? ?Energy of MO: ? 741 ? ? occ ? ? -4.314491e-01 ? -1.174042e+01 > ? ? ? ?Energy of MO: ? 742 ? ? occ ? ? -4.290715e-01 ? -1.167572e+01 > ? ? ? ?Energy of MO: ? 743 ? ? occ ? ? -4.278195e-01 ? -1.164165e+01 > ? ? ? ?Energy of MO: ? 744 ? ? occ ? ? -4.272453e-01 ? -1.162603e+01 > ? ? ? ?Energy of MO: ? 745 ? ? occ ? ? -4.266239e-01 ? -1.160912e+01 > ? ? ? ?Energy of MO: ? 746 ? ? occ ? ? -4.264174e-01 ? -1.160350e+01 > ? ? ? ?Energy of MO: ? 747 ? ? occ ? ? -4.244091e-01 ? -1.154885e+01 > ? ? ? ?Energy of MO: ? 748 ? ? occ ? ? -4.243293e-01 ? -1.154668e+01 > ? ? ? ?Energy of MO: ? 749 ? ? occ ? ? -4.222658e-01 ? -1.149053e+01 > ? ? ? ?Energy of MO: ? 750 ? ? occ ? ? -4.220687e-01 ? -1.148517e+01 > ? ? ? ?Energy of MO: ? 751 ? ? occ ? ? -4.218125e-01 ? -1.147819e+01 > ? ? ? ?Energy of MO: ? 752 ? ? occ ? ? -4.206921e-01 ? -1.144771e+01 > ? ? ? ?Energy of MO: ? 753 ? ? occ ? ? -4.204939e-01 ? -1.144231e+01 > ? ? ? ?Energy of MO: ? 754 ? ? occ ? ? -4.192219e-01 ? -1.140770e+01 > ? ? ? ?Energy of MO: ? 755 ? ? occ ? ? -4.169640e-01 ? -1.134626e+01 > ? ? ? ?Energy of MO: ? 756 ? ? occ ? ? -4.165949e-01 ? -1.133621e+01 > ? ? ? ?Energy of MO: ? 757 ? ? occ ? ? -4.161671e-01 ? -1.132457e+01 > ? ? ? ?Energy of MO: ? 758 ? ? occ ? ? -4.156054e-01 ? -1.130929e+01 > ? ? ? ?Energy of MO: ? 759 ? ? occ ? ? -4.137302e-01 ? -1.125826e+01 > ? ? ? ?Energy of MO: ? 760 ? ? occ ? ? -4.127398e-01 ? -1.123131e+01 > ? ? ? ?Energy of MO: ? 761 ? ? occ ? ? -4.112814e-01 ? -1.119163e+01 > ? ? ? ?Energy of MO: ? 762 ? ? occ ? ? -4.103881e-01 ? -1.116732e+01 > ? ? ? ?Energy of MO: ? 763 ? ? occ ? ? -4.102715e-01 ? -1.116415e+01 > ? ? ? ?Energy of MO: ? 764 ? ? occ ? ? -4.095006e-01 ? -1.114317e+01 > ? ? ? ?Energy of MO: ? 765 ? ? occ ? ? -4.075298e-01 ? -1.108954e+01 > ? ? ? ?Energy of MO: ? 766 ? ? occ ? ? -4.052518e-01 ? -1.102755e+01 > ? ? ? ?Energy of MO: ? 767 ? ? occ ? ? -4.047413e-01 ? -1.101366e+01 > ? ? ? ?Energy of MO: ? 768 ? ? occ ? ? -4.027218e-01 ? -1.095871e+01 > ? ? ? ?Energy of MO: ? 769 ? ? occ ? ? -4.007473e-01 ? -1.090498e+01 > ? ? ? ?Energy of MO: ? 770 ? ? occ ? ? -4.004246e-01 ? -1.089619e+01 > ? ? ? ?Energy of MO: ? 771 ? ? occ ? ? -3.985280e-01 ? -1.084459e+01 > ? ? ? ?Energy of MO: ? 772 ? ? occ ? ? -3.982058e-01 ? -1.083582e+01 > ? ? ? ?Energy of MO: ? 773 ? ? occ ? ? -3.963879e-01 ? -1.078635e+01 > ? ? ? ?Energy of MO: ? 774 ? ? occ ? ? -3.963042e-01 ? -1.078407e+01 > ? ? ? ?Energy of MO: ? 775 ? ? occ ? ? -3.959015e-01 ? -1.077311e+01 > ? ? ? ?Energy of MO: ? 776 ? ? occ ? ? -3.945344e-01 ? -1.073591e+01 > ? ? ? ?Energy of MO: ? 777 ? ? occ ? ? -3.936399e-01 ? -1.071157e+01 > ? ? ? ?Energy of MO: ? 778 ? ? occ ? ? -3.903235e-01 ? -1.062133e+01 > ? ? ? ?Energy of MO: ? 779 ? ? occ ? ? -3.890693e-01 ? -1.058720e+01 > ? ? ? ?Energy of MO: ? 780 ? ? occ ? ? -3.881068e-01 ? -1.056101e+01 > ? ? ? ?Energy of MO: ? 781 ? ? occ ? ? -3.875367e-01 ? -1.054549e+01 > ? ? ? ?Energy of MO: ? 782 ? ? occ ? ? -3.853383e-01 ? -1.048567e+01 > ? ? ? ?Energy of MO: ? 783 ? ? occ ? ? -3.850404e-01 ? -1.047757e+01 > ? ? ? ?Energy of MO: ? 784 ? ? occ ? ? -3.845800e-01 ? -1.046504e+01 > ? ? ? ?Energy of MO: ? 785 ? ? occ ? ? -3.826313e-01 ? -1.041201e+01 > ? ? ? ?Energy of MO: ? 786 ? ? occ ? ? -3.821478e-01 ? -1.039885e+01 > ? ? ? ?Energy of MO: ? 787 ? ? occ ? ? -3.810781e-01 ? -1.036975e+01 > ? ? ? ?Energy of MO: ? 788 ? ? occ ? ? -3.784071e-01 ? -1.029706e+01 > ? ? ? ?Energy of MO: ? 789 ? ? occ ? ? -3.779354e-01 ? -1.028423e+01 > ? ? ? ?Energy of MO: ? 790 ? ? occ ? ? -3.771312e-01 ? -1.026234e+01 > ? ? ? ?Energy of MO: ? 791 ? ? occ ? ? -3.758611e-01 ? -1.022778e+01 > ? ? ? ?Energy of MO: ? 792 ? ? occ ? ? -3.753151e-01 ? -1.021293e+01 > ? ? ? ?Energy of MO: ? 793 ? ? occ ? ? -3.752516e-01 ? -1.021120e+01 > ? ? ? ?Energy of MO: ? 794 ? ? occ ? ? -3.748425e-01 ? -1.020007e+01 > ? ? ? ?Energy of MO: ? 795 ? ? occ ? ? -3.739771e-01 ? -1.017652e+01 > ? ? ? ?Energy of MO: ? 796 ? ? occ ? ? -3.724143e-01 ? -1.013399e+01 > ? ? ? ?Energy of MO: ? 797 ? ? occ ? ? -3.717821e-01 ? -1.011679e+01 > ? ? ? ?Energy of MO: ? 798 ? ? occ ? ? -3.716732e-01 ? -1.011382e+01 > ? ? ? ?Energy of MO: ? 799 ? ? occ ? ? -3.683808e-01 ? -1.002423e+01 > ? ? ? ?Energy of MO: ? 800 ? ? occ ? ? -3.681716e-01 ? -1.001854e+01 > ? ? ? ?Energy of MO: ? 801 ? ? occ ? ? -3.678200e-01 ? -1.000897e+01 > ? ? ? ?Energy of MO: ? 802 ? ? occ ? ? -3.677186e-01 ? -1.000621e+01 > ? ? ? ?Energy of MO: ? 803 ? ? occ ? ? -3.675582e-01 ? -1.000185e+01 > ? ? ? ?Energy of MO: ? 804 ? ? occ ? ? -3.656650e-01 ? -9.950330e+00 > ? ? ? ?Energy of MO: ? 805 ? ? occ ? ? -3.638770e-01 ? -9.901676e+00 > ? ? ? ?Energy of MO: ? 806 ? ? occ ? ? -3.637720e-01 ? -9.898820e+00 > ? ? ? ?Energy of MO: ? 807 ? ? occ ? ? -3.615546e-01 ? -9.838481e+00 > ? ? ? ?Energy of MO: ? 808 ? ? occ ? ? -3.611531e-01 ? -9.827555e+00 > ? ? ? ?Energy of MO: ? 809 ? ? occ ? ? -3.595603e-01 ? -9.784211e+00 > ? ? ? ?Energy of MO: ? 810 ? ? occ ? ? -3.592917e-01 ? -9.776904e+00 > ? ? ? ?Energy of MO: ? 811 ? ? occ ? ? -3.587047e-01 ? -9.760929e+00 > ? ? ? ?Energy of MO: ? 812 ? ? occ ? ? -3.584230e-01 ? -9.753263e+00 > ? ? ? ?Energy of MO: ? 813 ? ? occ ? ? -3.551613e-01 ? -9.664507e+00 > ? ? ? ?Energy of MO: ? 814 ? ? occ ? ? -3.539628e-01 ? -9.631895e+00 > ? ? ? ?Energy of MO: ? 815 ? ? occ ? ? -3.525484e-01 ? -9.593407e+00 > ? ? ? ?Energy of MO: ? 816 ? ? occ ? ? -3.523168e-01 ? -9.587103e+00 > ? ? ? ?Energy of MO: ? 817 ? ? occ ? ? -3.520140e-01 ? -9.578864e+00 > ? ? ? ?Energy of MO: ? 818 ? ? occ ? ? -3.517039e-01 ? -9.570427e+00 > ? ? ? ?Energy of MO: ? 819 ? ? occ ? ? -3.511191e-01 ? -9.554512e+00 > ? ? ? ?Energy of MO: ? 820 ? ? occ ? ? -3.508614e-01 ? -9.547500e+00 > ? ? ? ?Energy of MO: ? 821 ? ? occ ? ? -3.500216e-01 ? -9.524648e+00 > ? ? ? ?Energy of MO: ? 822 ? ? occ ? ? -3.493661e-01 ? -9.506811e+00 > ? ? ? ?Energy of MO: ? 823 ? ? occ ? ? -3.491724e-01 ? -9.501540e+00 > ? ? ? ?Energy of MO: ? 824 ? ? occ ? ? -3.483762e-01 ? -9.479876e+00 > ? ? ? ?Energy of MO: ? 825 ? ? occ ? ? -3.480470e-01 ? -9.470918e+00 > ? ? ? ?Energy of MO: ? 826 ? ? occ ? ? -3.475195e-01 ? -9.456563e+00 > ? ? ? ?Energy of MO: ? 827 ? ? occ ? ? -3.470590e-01 ? -9.444032e+00 > ? ? ? ?Energy of MO: ? 828 ? ? occ ? ? -3.461414e-01 ? -9.419063e+00 > ? ? ? ?Energy of MO: ? 829 ? ? occ ? ? -3.460340e-01 ? -9.416139e+00 > ? ? ? ?Energy of MO: ? 830 ? ? occ ? ? -3.456631e-01 ? -9.406046e+00 > ? ? ? ?Energy of MO: ? 831 ? ? occ ? ? -3.437650e-01 ? -9.354395e+00 > ? ? ? ?Energy of MO: ? 832 ? ? occ ? ? -3.435071e-01 ? -9.347378e+00 > ? ? ? ?Energy of MO: ? 833 ? ? occ ? ? -3.430680e-01 ? -9.335430e+00 > ? ? ? ?Energy of MO: ? 834 ? ? occ ? ? -3.421478e-01 ? -9.310389e+00 > ? ? ? ?Energy of MO: ? 835 ? ? occ ? ? -3.413656e-01 ? -9.289104e+00 > ? ? ? ?Energy of MO: ? 836 ? ? occ ? ? -3.390870e-01 ? -9.227101e+00 > ? ? ? ?Energy of MO: ? 837 ? ? occ ? ? -3.387554e-01 ? -9.218078e+00 > ? ? ? ?Energy of MO: ? 838 ? ? occ ? ? -3.346251e-01 ? -9.105686e+00 > ? ? ? ?Energy of MO: ? 839 ? ? occ ? ? -3.344119e-01 ? -9.099884e+00 > ? ? ? ?Energy of MO: ? 840 ? ? occ ? ? -3.338109e-01 ? -9.083529e+00 > ? ? ? ?Energy of MO: ? 841 ? ? occ ? ? -3.324110e-01 ? -9.045437e+00 > ? ? ? ?Energy of MO: ? 842 ? ? occ ? ? -3.312328e-01 ? -9.013374e+00 > ? ? ? ?Energy of MO: ? 843 ? ? occ ? ? -3.305594e-01 ? -8.995050e+00 > ? ? ? ?Energy of MO: ? 844 ? ? occ ? ? -3.289446e-01 ? -8.951110e+00 > ? ? ? ?Energy of MO: ? 845 ? ? occ ? ? -3.203396e-01 ? -8.716953e+00 > ? ? ? ?Energy of MO: ? 846 ? ? occ ? ? -3.199650e-01 ? -8.706761e+00 > ? ? ? ?Energy of MO: ? 847 ? ? occ ? ? -3.166296e-01 ? -8.616000e+00 > ? ? ? ?Energy of MO: ? 848 ? ? occ ? ? -3.129702e-01 ? -8.516420e+00 > ? ? ? ?Energy of MO: ? 849 ? ? occ ? ? -3.109641e-01 ? -8.461831e+00 > ? ? ? ?Energy of MO: ? 850 ? ? occ ? ? -3.072986e-01 ? -8.362086e+00 > ? ? ? ?Energy of MO: ? 851 ? ? occ ? ? -3.063436e-01 ? -8.336101e+00 > ? ? ? ?Energy of MO: ? 852 ? ? occ ? ? -3.049172e-01 ? -8.297286e+00 > ? ? ? ?Energy of MO: ? 853 ? ? occ ? ? -2.977080e-01 ? -8.101112e+00 > ? ? ? ?Energy of MO: ? 854 ? ? occ ? ? -2.958386e-01 ? -8.050243e+00 > ? ? ? ?Energy of MO: ? 855 ? ? occ ? ? -2.952263e-01 ? -8.033580e+00 > ? ? ? ?Energy of MO: ? 856 ? ? occ ? ? -2.928111e-01 ? -7.967860e+00 > ? ? ? ?Energy of MO: ? 857 ? ? occ ? ? -2.907436e-01 ? -7.911599e+00 > ? ? ? ?Energy of MO: ? 858 ? ? occ ? ? -2.848166e-01 ? -7.750317e+00 > ? ? ? ?Energy of MO: ? 859 ? ? occ ? ? -2.842457e-01 ? -7.734781e+00 > ? ? ? ?Energy of MO: ? 860 ? ? occ ? ? -2.756518e-01 ? -7.500926e+00 > ? ? ? ?Energy of MO: ? 861 ? ? occ ? ? -2.743684e-01 ? -7.466004e+00 > ? ? ? ?Energy of MO: ? 862 ? ? occ ? ? -2.619351e-01 ? -7.127674e+00 > ? ? ? ?Energy of MO: ? 863 ? ? occ ? ? -2.616942e-01 ? -7.121119e+00 > ? ? ? ?Energy of MO: ? 864 ? ? unocc ? -1.269346e-01 ? -3.454093e+00 > ? ? ? ?Energy of MO: ? 865 ? ? unocc ? -1.269033e-01 ? -3.453243e+00 > ? ? ? ?Energy of MO: ? 866 ? ? unocc ? -1.120372e-01 ? -3.048711e+00 > ? ? ? ?Energy of MO: ? 867 ? ? unocc ? -1.115424e-01 ? -3.035246e+00 > ? ? ? ?Energy of MO: ? 868 ? ? unocc ? -1.060520e-01 ? -2.885845e+00 > ? ? ? ?Energy of MO: ? 869 ? ? unocc ? -1.058996e-01 ? -2.881698e+00 > ? ? ? ?Energy of MO: ? 870 ? ? unocc ? -9.644431e-02 ? -2.624404e+00 > ? ? ? ?Energy of MO: ? 871 ? ? unocc ? -9.513599e-02 ? -2.588803e+00 > ? ? ? ?Energy of MO: ? 872 ? ? unocc ? -9.353512e-02 ? -2.545241e+00 > ? ? ? ?Energy of MO: ? 873 ? ? unocc ? -9.345423e-02 ? -2.543039e+00 > ? ? ? ?Energy of MO: ? 874 ? ? unocc ? -8.071662e-02 ? -2.196429e+00 > ? ? ? ?Energy of MO: ? 875 ? ? unocc ? -8.004992e-02 ? -2.178287e+00 > ? ? ? ?Energy of MO: ? 876 ? ? unocc ? -7.966960e-02 ? -2.167937e+00 > ? ? ? ?Energy of MO: ? 877 ? ? unocc ? -7.808235e-02 ? -2.124746e+00 > ? ? ? ?Energy of MO: ? 878 ? ? unocc ? -6.759776e-02 ? -1.839443e+00 > ? ? ? ?Energy of MO: ? 879 ? ? unocc ? -6.733029e-02 ? -1.832165e+00 > ? ? ? ?Energy of MO: ? 880 ? ? unocc ? -6.414959e-02 ? -1.745613e+00 > ? ? ? ?Energy of MO: ? 881 ? ? unocc ? -6.393090e-02 ? -1.739662e+00 > ? ? ? ?Energy of MO: ? 882 ? ? unocc ? -6.368162e-02 ? -1.732879e+00 > ? ? ? ?Energy of MO: ? 883 ? ? unocc ? -6.228301e-02 ? -1.694821e+00 > ? ? ? ?Energy of MO: ? 884 ? ? unocc ? -6.096664e-02 ? -1.659000e+00 > ? ? ? ?Energy of MO: ? 885 ? ? unocc ? -5.742389e-02 ? -1.562596e+00 > ? ? ? ?Energy of MO: ? 886 ? ? unocc ? -5.731314e-02 ? -1.559582e+00 > ? ? ? ?Energy of MO: ? 887 ? ? unocc ? -5.617309e-02 ? -1.528560e+00 > ? ? ? ?Energy of MO: ? 888 ? ? unocc ? -5.599122e-02 ? -1.523611e+00 > ? ? ? ?Energy of MO: ? 889 ? ? unocc ? -5.510664e-02 ? -1.499540e+00 > ? ? ? ?Energy of MO: ? 890 ? ? unocc ? -5.063033e-02 ? -1.377732e+00 > ? ? ? ?Energy of MO: ? 891 ? ? unocc ? -5.037959e-02 ? -1.370910e+00 > ? ? ? ?Energy of MO: ? 892 ? ? unocc ? -4.916371e-02 ? -1.337823e+00 > ? ? ? ?Energy of MO: ? 893 ? ? unocc ? -4.906554e-02 ? -1.335152e+00 > ? ? ? ?Energy of MO: ? 894 ? ? unocc ? -4.818511e-02 ? -1.311194e+00 > ? ? ? ?Energy of MO: ? 895 ? ? unocc ? -4.688571e-02 ? -1.275835e+00 > ? ? ? ?Energy of MO: ? 896 ? ? unocc ? -4.629294e-02 ? -1.259705e+00 > ? ? ? ?Energy of MO: ? 897 ? ? unocc ? -4.579678e-02 ? -1.246204e+00 > ? ? ? ?Energy of MO: ? 898 ? ? unocc ? -4.564428e-02 ? -1.242054e+00 > ? ? ? ?Energy of MO: ? 899 ? ? unocc ? -4.523262e-02 ? -1.230852e+00 > ? ? ? ?Energy of MO: ? 900 ? ? unocc ? -4.364146e-02 ? -1.187554e+00 > ? ? ? ?Energy of MO: ? 901 ? ? unocc ? -3.948646e-02 ? -1.074490e+00 > ? ? ? ?Energy of MO: ? 902 ? ? unocc ? -3.940238e-02 ? -1.072202e+00 > ? ? ? ?Energy of MO: ? 903 ? ? unocc ? -3.909196e-02 ? -1.063755e+00 > ? ? ? ?Energy of MO: ? 904 ? ? unocc ? -3.897776e-02 ? -1.060647e+00 > ? ? ? ?Energy of MO: ? 905 ? ? unocc ? -3.874907e-02 ? -1.054424e+00 > ? ? ? ?Energy of MO: ? 906 ? ? unocc ? -3.868910e-02 ? -1.052792e+00 > ? ? ? ?Energy of MO: ? 907 ? ? unocc ? -3.861046e-02 ? -1.050652e+00 > ? ? ? ?Energy of MO: ? 908 ? ? unocc ? -3.853254e-02 ? -1.048532e+00 > ? ? ? ?Energy of MO: ? 909 ? ? unocc ? -3.471558e-02 ? -9.446664e-01 > ? ? ? ?Energy of MO: ? 910 ? ? unocc ? -3.449696e-02 ? -9.387175e-01 > ? ? ? ?Energy of MO: ? 911 ? ? unocc ? -3.367698e-02 ? -9.164046e-01 > ? ? ? ?Energy of MO: ? 912 ? ? unocc ? -3.339565e-02 ? -9.087491e-01 > ? ? ? ?Energy of MO: ? 913 ? ? unocc ? -3.330240e-02 ? -9.062116e-01 > ? ? ? ?Energy of MO: ? 914 ? ? unocc ? -3.326066e-02 ? -9.050760e-01 > ? ? ? ?Energy of MO: ? 915 ? ? unocc ? -3.282217e-02 ? -8.931439e-01 > ? ? ? ?Energy of MO: ? 916 ? ? unocc ? -3.085053e-02 ? -8.394923e-01 > ? ? ? ?Energy of MO: ? 917 ? ? unocc ? -3.050338e-02 ? -8.300458e-01 > ? ? ? ?Energy of MO: ? 918 ? ? unocc ? -3.022058e-02 ? -8.223505e-01 > ? ? ? ?Energy of MO: ? 919 ? ? unocc ? -2.930061e-02 ? -7.973166e-01 > ? ? ? ?Energy of MO: ? 920 ? ? unocc ? -2.920926e-02 ? -7.948309e-01 > ? ? ? ?Energy of MO: ? 921 ? ? unocc ? -2.884447e-02 ? -7.849043e-01 > ? ? ? ?Energy of MO: ? 922 ? ? unocc ? -2.826389e-02 ? -7.691058e-01 > ? ? ? ?Energy of MO: ? 923 ? ? unocc ? -2.776238e-02 ? -7.554590e-01 > ? ? ? ?Energy of MO: ? 924 ? ? unocc ? -2.751369e-02 ? -7.486917e-01 > ? ? ? ?Energy of MO: ? 925 ? ? unocc ? -2.732715e-02 ? -7.436156e-01 > ? ? ? ?Energy of MO: ? 926 ? ? unocc ? -2.691455e-02 ? -7.323880e-01 > ? ? ? ?Energy of MO: ? 927 ? ? unocc ? -2.645236e-02 ? -7.198111e-01 > ? ? ? ?Energy of MO: ? 928 ? ? unocc ? -2.454338e-02 ? -6.678647e-01 > ? ? ? ?Energy of MO: ? 929 ? ? unocc ? -2.425722e-02 ? -6.600777e-01 > ? ? ? ?Energy of MO: ? 930 ? ? unocc ? -2.240213e-02 ? -6.095979e-01 > ? ? ? ?Energy of MO: ? 931 ? ? unocc ? -2.218031e-02 ? -6.035618e-01 > ? ? ? ?Energy of MO: ? 932 ? ? unocc ? -1.980434e-02 ? -5.389078e-01 > ? ? ? ?Energy of MO: ? 933 ? ? unocc ? -1.968267e-02 ? -5.355969e-01 > ? ? ? ?Energy of MO: ? 934 ? ? unocc ? -1.894551e-02 ? -5.155376e-01 > ? ? ? ?Energy of MO: ? 935 ? ? unocc ? -1.854814e-02 ? -5.047246e-01 > ? ? ? ?Energy of MO: ? 936 ? ? unocc ? -1.690984e-02 ? -4.601437e-01 > ? ? ? ?Energy of MO: ? 937 ? ? unocc ? -1.583496e-02 ? -4.308946e-01 > ? ? ? ?Energy of MO: ? 938 ? ? unocc ? -1.551900e-02 ? -4.222969e-01 > ? ? ? ?Energy of MO: ? 939 ? ? unocc ? -1.375607e-02 ? -3.743246e-01 > ? ? ? ?Energy of MO: ? 940 ? ? unocc ? -1.353287e-02 ? -3.682512e-01 > ? ? ? ?Energy of MO: ? 941 ? ? unocc ? -1.313307e-02 ? -3.573718e-01 > ? ? ? ?Energy of MO: ? 942 ? ? unocc ? -1.266855e-02 ? -3.447316e-01 > ? ? ? ?Energy of MO: ? 943 ? ? unocc ? -1.236162e-02 ? -3.363796e-01 > ? ? ? ?Energy of MO: ? 944 ? ? unocc ? -1.083675e-02 ? -2.948853e-01 > ? ? ? ?Energy of MO: ? 945 ? ? unocc ? -1.036660e-02 ? -2.820919e-01 > ? ? ? ?Energy of MO: ? 946 ? ? unocc ? -1.019400e-02 ? -2.773950e-01 > ? ? ? ?Energy of MO: ? 947 ? ? unocc ? -8.498313e-03 ? -2.312527e-01 > ? ? ? ?Energy of MO: ? 948 ? ? unocc ? -7.861629e-03 ? -2.139275e-01 > ? ? ? ?Energy of MO: ? 949 ? ? unocc ? -7.411210e-03 ? -2.016709e-01 > ? ? ? ?Energy of MO: ? 950 ? ? unocc ? -5.626224e-03 ? -1.530986e-01 > ? ? ? ?Energy of MO: ? 951 ? ? unocc ? -5.558437e-03 ? -1.512540e-01 > ? ? ? ?Energy of MO: ? 952 ? ? unocc ? -5.497861e-03 ? -1.496056e-01 > ? ? ? ?Energy of MO: ? 953 ? ? unocc ? -3.038067e-03 ? -8.267067e-02 > ? ? ? ?Energy of MO: ? 954 ? ? unocc ? -2.264080e-03 ? -6.160925e-02 > ? ? ? ?Energy of MO: ? 955 ? ? unocc ? -1.319492e-03 ? -3.590549e-02 > ? ? ? ?Energy of MO: ? 956 ? ? unocc ? -3.776847e-04 ? -1.027741e-02 > ? ? ? ?Energy of MO: ? 957 ? ? unocc ? -8.463655e-05 ? -2.303096e-03 > ? ? ? ?Energy of MO: ? 958 ? ? unocc ? 2.523008e-04 ? ?6.865509e-03 > ? ? ? ?Energy of MO: ? 959 ? ? unocc ? 1.076868e-03 ? ?2.930331e-02 > ? ? ? ?Energy of MO: ? 960 ? ? unocc ? 1.154168e-03 ? ?3.140675e-02 > ? ? ? ?Energy of MO: ? 961 ? ? unocc ? 1.271548e-03 ? ?3.460085e-02 > ? ? ? ?Energy of MO: ? 962 ? ? unocc ? 2.669215e-03 ? ?7.263363e-02 > ? ? ? ?Energy of MO: ? 963 ? ? unocc ? 2.852289e-03 ? ?7.761534e-02 > ? ? ? ?Energy of MO: ? 964 ? ? unocc ? 5.314791e-03 ? ?1.446240e-01 > ? ? ? ?Energy of MO: ? 965 ? ? unocc ? 5.430571e-03 ? ?1.477745e-01 > ? ? ? ?Energy of MO: ? 966 ? ? unocc ? 6.712461e-03 ? ?1.826568e-01 > ? ? ? ?Energy of MO: ? 967 ? ? unocc ? 7.144228e-03 ? ?1.944059e-01 > ? ? ? ?Energy of MO: ? 968 ? ? unocc ? 7.175049e-03 ? ?1.952446e-01 > ? ? ? ?Energy of MO: ? 969 ? ? unocc ? 7.716710e-03 ? ?2.099840e-01 > ? ? ? ?Energy of MO: ? 970 ? ? unocc ? 8.019475e-03 ? ?2.182228e-01 > ? ? ? ?Energy of MO: ? 971 ? ? unocc ? 8.179874e-03 ? ?2.225875e-01 > ? ? ? ?Energy of MO: ? 972 ? ? unocc ? 8.270013e-03 ? ?2.250403e-01 > ? ? ? ?Energy of MO: ? 973 ? ? unocc ? 9.579129e-03 ? ?2.606635e-01 > ? ? ? ?Energy of MO: ? 974 ? ? unocc ? 9.845759e-03 ? ?2.679189e-01 > ? ? ? ?Energy of MO: ? 975 ? ? unocc ? 1.103186e-02 ? ?3.001947e-01 > ? ? ? ?Energy of MO: ? 976 ? ? unocc ? 1.210152e-02 ? ?3.293018e-01 > ? ? ? ?Energy of MO: ? 977 ? ? unocc ? 1.224767e-02 ? ?3.332788e-01 > ? ? ? ?Energy of MO: ? 978 ? ? unocc ? 1.265535e-02 ? ?3.443723e-01 > ? ? ? ?Energy of MO: ? 979 ? ? unocc ? 1.309407e-02 ? ?3.563106e-01 > ? ? ? ?Energy of MO: ? 980 ? ? unocc ? 1.326347e-02 ? ?3.609203e-01 > ? ? ? ?Energy of MO: ? 981 ? ? unocc ? 1.407478e-02 ? ?3.829972e-01 > ? ? ? ?Energy of MO: ? 982 ? ? unocc ? 1.562871e-02 ? ?4.252823e-01 > ? ? ? ?Energy of MO: ? 983 ? ? unocc ? 1.586511e-02 ? ?4.317151e-01 > ? ? ? ?Energy of MO: ? 984 ? ? unocc ? 1.611305e-02 ? ?4.384619e-01 > ? ? ? ?Energy of MO: ? 985 ? ? unocc ? 1.736107e-02 ? ?4.724225e-01 > ? ? ? ?Energy of MO: ? 986 ? ? unocc ? 1.833210e-02 ? ?4.988458e-01 > ? ? ? ?Energy of MO: ? 987 ? ? unocc ? 1.857454e-02 ? ?5.054431e-01 > ? ? ? ?Energy of MO: ? 988 ? ? unocc ? 2.091688e-02 ? ?5.691818e-01 > ? ? ? ?Energy of MO: ? 989 ? ? unocc ? 2.133160e-02 ? ?5.804669e-01 > ? ? ? ?Energy of MO: ? 990 ? ? unocc ? 2.215547e-02 ? ?6.028859e-01 > ? ? ? ?Energy of MO: ? 991 ? ? unocc ? 2.244112e-02 ? ?6.106588e-01 > ? ? ? ?Energy of MO: ? 992 ? ? unocc ? 2.307038e-02 ? ?6.277820e-01 > ? ? ? ?Energy of MO: ? 993 ? ? unocc ? 2.321144e-02 ? ?6.316205e-01 > ? ? ? ?Energy of MO: ? 994 ? ? unocc ? 2.336301e-02 ? ?6.357449e-01 > ? ? ? ?Energy of MO: ? 995 ? ? unocc ? 2.351461e-02 ? ?6.398703e-01 > ? ? ? ?Energy of MO: ? 996 ? ? unocc ? 2.406955e-02 ? ?6.549709e-01 > ? ? ? ?Energy of MO: ? 997 ? ? unocc ? 2.419367e-02 ? ?6.583487e-01 > ? ? ? ?Energy of MO: ? 998 ? ? unocc ? 2.456183e-02 ? ?6.683669e-01 > ? ? ? ?Energy of MO: ? 999 ? ? unocc ? 2.473563e-02 ? ?6.730963e-01 > ? ? ? ?Energy of MO: ? 1000 ? ?unocc ? 2.526194e-02 ? ?6.874178e-01 > ? ? ? ?Energy of MO: ? 1001 ? ?unocc ? 2.567262e-02 ? ?6.985930e-01 > ? ? ? ?Energy of MO: ? 1002 ? ?unocc ? 2.577798e-02 ? ?7.014602e-01 > ? ? ? ?Energy of MO: ? 1003 ? ?unocc ? 2.719702e-02 ? ?7.400745e-01 > ? ? ? ?Energy of MO: ? 1004 ? ?unocc ? 2.740052e-02 ? ?7.456121e-01 > ? ? ? ?Energy of MO: ? 1005 ? ?unocc ? 2.748906e-02 ? ?7.480213e-01 > ? ? ? ?Energy of MO: ? 1006 ? ?unocc ? 3.012975e-02 ? ?8.198787e-01 > ? ? ? ?Energy of MO: ? 1007 ? ?unocc ? 3.034623e-02 ? ?8.257696e-01 > ? ? ? ?Energy of MO: ? 1008 ? ?unocc ? 3.050749e-02 ? ?8.301576e-01 > ? ? ? ?Energy of MO: ? 1009 ? ?unocc ? 3.059808e-02 ? ?8.326227e-01 > ? ? ? ?Energy of MO: ? 1010 ? ?unocc ? 3.100997e-02 ? ?8.438310e-01 > ? ? ? ?Energy of MO: ? 1011 ? ?unocc ? 3.306789e-02 ? ?8.998303e-01 > ? ? ? ?Energy of MO: ? 1012 ? ?unocc ? 3.355677e-02 ? ?9.131335e-01 > ? ? ? ?Energy of MO: ? 1013 ? ?unocc ? 3.534939e-02 ? ?9.619136e-01 > ? ? ? ?Energy of MO: ? 1014 ? ?unocc ? 3.661602e-02 ? ?9.963806e-01 > ? ? ? ?Energy of MO: ? 1015 ? ?unocc ? 3.715110e-02 ? ?1.010941e+00 > ? ? ? ?Energy of MO: ? 1016 ? ?unocc ? 3.778335e-02 ? ?1.028145e+00 > ? ? ? ?Energy of MO: ? 1017 ? ?unocc ? 3.818513e-02 ? ?1.039078e+00 > ? ? ? ?Energy of MO: ? 1018 ? ?unocc ? 3.884904e-02 ? ?1.057145e+00 > ? ? ? ?Energy of MO: ? 1019 ? ?unocc ? 4.059992e-02 ? ?1.104789e+00 > ? ? ? ?Energy of MO: ? 1020 ? ?unocc ? 4.106114e-02 ? ?1.117339e+00 > ? ? ? ?Energy of MO: ? 1021 ? ?unocc ? 4.259426e-02 ? ?1.159058e+00 > ? ? ? ?Energy of MO: ? 1022 ? ?unocc ? 4.311382e-02 ? ?1.173196e+00 > ? ? ? ?Energy of MO: ? 1023 ? ?unocc ? 4.369291e-02 ? ?1.188954e+00 > ? ? ? ?Energy of MO: ? 1024 ? ?unocc ? 4.380666e-02 ? ?1.192050e+00 > ? ? ? ?Energy of MO: ? 1025 ? ?unocc ? 4.437739e-02 ? ?1.207580e+00 > ? ? ? ?Energy of MO: ? 1026 ? ?unocc ? 4.505257e-02 ? ?1.225953e+00 > ? ? ? ?Energy of MO: ? 1027 ? ?unocc ? 4.667033e-02 ? ?1.269974e+00 > ? ? ? ?Energy of MO: ? 1028 ? ?unocc ? 4.683591e-02 ? ?1.274480e+00 > ? ? ? ?Energy of MO: ? 1029 ? ?unocc ? 4.769869e-02 ? ?1.297958e+00 > ? ? ? ?Energy of MO: ? 1030 ? ?unocc ? 4.824632e-02 ? ?1.312860e+00 > ? ? ? ?Energy of MO: ? 1031 ? ?unocc ? 4.851132e-02 ? ?1.320071e+00 > ? ? ? ?Energy of MO: ? 1032 ? ?unocc ? 4.887173e-02 ? ?1.329878e+00 > ? ? ? ?Energy of MO: ? 1033 ? ?unocc ? 4.938400e-02 ? ?1.343818e+00 > ? ? ? ?Energy of MO: ? 1034 ? ?unocc ? 4.983766e-02 ? ?1.356163e+00 > ? ? ? ?Energy of MO: ? 1035 ? ?unocc ? 5.085402e-02 ? ?1.383819e+00 > ? ? ? ?Energy of MO: ? 1036 ? ?unocc ? 5.161558e-02 ? ?1.404543e+00 > ? ? ? ?Energy of MO: ? 1037 ? ?unocc ? 5.173036e-02 ? ?1.407666e+00 > ? ? ? ?Energy of MO: ? 1038 ? ?unocc ? 5.210625e-02 ? ?1.417895e+00 > ? ? ? ?Energy of MO: ? 1039 ? ?unocc ? 5.235707e-02 ? ?1.424720e+00 > ? ? ? ?Energy of MO: ? 1040 ? ?unocc ? 5.265711e-02 ? ?1.432884e+00 > ? ? ? ?Energy of MO: ? 1041 ? ?unocc ? 5.289495e-02 ? ?1.439356e+00 > ? ? ? ?Energy of MO: ? 1042 ? ?unocc ? 5.302881e-02 ? ?1.442999e+00 > ? ? ? ?Energy of MO: ? 1043 ? ?unocc ? 5.318321e-02 ? ?1.447200e+00 > ? ? ? ?Energy of MO: ? 1044 ? ?unocc ? 5.335751e-02 ? ?1.451943e+00 > ? ? ? ?Energy of MO: ? 1045 ? ?unocc ? 5.346921e-02 ? ?1.454983e+00 > ? ? ? ?Energy of MO: ? 1046 ? ?unocc ? 5.372580e-02 ? ?1.461965e+00 > ? ? ? ?Energy of MO: ? 1047 ? ?unocc ? 5.386997e-02 ? ?1.465888e+00 > ? ? ? ?Energy of MO: ? 1048 ? ?unocc ? 5.434207e-02 ? ?1.478735e+00 > ? ? ? ?Energy of MO: ? 1049 ? ?unocc ? 5.471547e-02 ? ?1.488896e+00 > ? ? ? ?Energy of MO: ? 1050 ? ?unocc ? 5.477203e-02 ? ?1.490435e+00 > ? ? ? ?Energy of MO: ? 1051 ? ?unocc ? 5.580119e-02 ? ?1.518440e+00 > ? ? ? ?Energy of MO: ? 1052 ? ?unocc ? 5.588278e-02 ? ?1.520660e+00 > ? ? ? ?Energy of MO: ? 1053 ? ?unocc ? 5.596370e-02 ? ?1.522862e+00 > ? ? ? ?Energy of MO: ? 1054 ? ?unocc ? 5.607925e-02 ? ?1.526006e+00 > ? ? ? ?Energy of MO: ? 1055 ? ?unocc ? 5.651664e-02 ? ?1.537908e+00 > ? ? ? ?Energy of MO: ? 1056 ? ?unocc ? 5.663964e-02 ? ?1.541255e+00 > ? ? ? ?Energy of MO: ? 1057 ? ?unocc ? 5.719011e-02 ? ?1.556235e+00 > ? ? ? ?Energy of MO: ? 1058 ? ?unocc ? 5.739800e-02 ? ?1.561892e+00 > ? ? ? ?Energy of MO: ? 1059 ? ?unocc ? 5.763204e-02 ? ?1.568260e+00 > ? ? ? ?Energy of MO: ? 1060 ? ?unocc ? 5.769538e-02 ? ?1.569984e+00 > ? ? ? ?Energy of MO: ? 1061 ? ?unocc ? 5.789151e-02 ? ?1.575321e+00 > ? ? ? ?Energy of MO: ? 1062 ? ?unocc ? 5.843856e-02 ? ?1.590207e+00 > ? ? ? ?Energy of MO: ? 1063 ? ?unocc ? 5.858717e-02 ? ?1.594251e+00 > ? ? ? ?Energy of MO: ? 1064 ? ?unocc ? 5.893809e-02 ? ?1.603800e+00 > ? ? ? ?Energy of MO: ? 1065 ? ?unocc ? 5.924602e-02 ? ?1.612179e+00 > ? ? ? ?Energy of MO: ? 1066 ? ?unocc ? 5.932184e-02 ? ?1.614242e+00 > ? ? ? ?Energy of MO: ? 1067 ? ?unocc ? 5.976313e-02 ? ?1.626251e+00 > ? ? ? ?Energy of MO: ? 1068 ? ?unocc ? 6.010572e-02 ? ?1.635573e+00 > ? ? ? ?Energy of MO: ? 1069 ? ?unocc ? 6.173043e-02 ? ?1.679784e+00 > ? ? ? ?Energy of MO: ? 1070 ? ?unocc ? 6.182392e-02 ? ?1.682328e+00 > ? ? ? ?Energy of MO: ? 1071 ? ?unocc ? 6.211361e-02 ? ?1.690211e+00 > ? ? ? ?Energy of MO: ? 1072 ? ?unocc ? 6.229395e-02 ? ?1.695118e+00 > ? ? ? ?Energy of MO: ? 1073 ? ?unocc ? 6.327170e-02 ? ?1.721724e+00 > ? ? ? ?Energy of MO: ? 1074 ? ?unocc ? 6.329320e-02 ? ?1.722309e+00 > ? ? ? ?Energy of MO: ? 1075 ? ?unocc ? 6.362621e-02 ? ?1.731371e+00 > ? ? ? ?Energy of MO: ? 1076 ? ?unocc ? 6.500234e-02 ? ?1.768818e+00 > ? ? ? ?Energy of MO: ? 1077 ? ?unocc ? 6.548323e-02 ? ?1.781904e+00 > ? ? ? ?Energy of MO: ? 1078 ? ?unocc ? 6.578280e-02 ? ?1.790055e+00 > ? ? ? ?Energy of MO: ? 1079 ? ?unocc ? 6.634521e-02 ? ?1.805360e+00 > ? ? ? ?Energy of MO: ? 1080 ? ?unocc ? 6.651761e-02 ? ?1.810051e+00 > ? ? ? ?Energy of MO: ? 1081 ? ?unocc ? 6.780150e-02 ? ?1.844988e+00 > ? ? ? ?Energy of MO: ? 1082 ? ?unocc ? 6.787970e-02 ? ?1.847115e+00 > ? ? ? ?Energy of MO: ? 1083 ? ?unocc ? 6.981487e-02 ? ?1.899774e+00 > ? ? ? ?Energy of MO: ? 1084 ? ?unocc ? 6.984226e-02 ? ?1.900520e+00 > ? ? ? ?Energy of MO: ? 1085 ? ?unocc ? 7.045957e-02 ? ?1.917318e+00 > ? ? ? ?Energy of MO: ? 1086 ? ?unocc ? 7.048006e-02 ? ?1.917875e+00 > ? ? ? ?Energy of MO: ? 1087 ? ?unocc ? 7.222387e-02 ? ?1.965327e+00 > ? ? ? ?Energy of MO: ? 1088 ? ?unocc ? 7.242366e-02 ? ?1.970764e+00 > ? ? ? ?Energy of MO: ? 1089 ? ?unocc ? 7.304753e-02 ? ?1.987740e+00 > ? ? ? ?Energy of MO: ? 1090 ? ?unocc ? 7.307028e-02 ? ?1.988359e+00 > ? ? ? ?Energy of MO: ? 1091 ? ?unocc ? 7.363009e-02 ? ?2.003593e+00 > ? ? ? ?Energy of MO: ? 1092 ? ?unocc ? 7.363516e-02 ? ?2.003731e+00 > ? ? ? ?Energy of MO: ? 1093 ? ?unocc ? 7.519245e-02 ? ?2.046107e+00 > ? ? ? ?Energy of MO: ? 1094 ? ?unocc ? 7.536255e-02 ? ?2.050736e+00 > ? ? ? ?Energy of MO: ? 1095 ? ?unocc ? 7.580027e-02 ? ?2.062647e+00 > ? ? ? ?Energy of MO: ? 1096 ? ?unocc ? 7.592092e-02 ? ?2.065930e+00 > ? ? ? ?Energy of MO: ? 1097 ? ?unocc ? 7.604554e-02 ? ?2.069321e+00 > ? ? ? ?Energy of MO: ? 1098 ? ?unocc ? 7.620067e-02 ? ?2.073542e+00 > ? ? ? ?Energy of MO: ? 1099 ? ?unocc ? 7.637997e-02 ? ?2.078421e+00 > ? ? ? ?Energy of MO: ? 1100 ? ?unocc ? 7.776170e-02 ? ?2.116020e+00 > ? ? ? ?Energy of MO: ? 1101 ? ?unocc ? 7.880562e-02 ? ?2.144427e+00 > ? ? ? ?Energy of MO: ? 1102 ? ?unocc ? 7.885243e-02 ? ?2.145701e+00 > ? ? ? ?Energy of MO: ? 1103 ? ?unocc ? 7.896794e-02 ? ?2.148844e+00 > ? ? ? ?Energy of MO: ? 1104 ? ?unocc ? 7.901281e-02 ? ?2.150065e+00 > ? ? ? ?Energy of MO: ? 1105 ? ?unocc ? 7.909932e-02 ? ?2.152419e+00 > ? ? ? ?Energy of MO: ? 1106 ? ?unocc ? 7.917937e-02 ? ?2.154597e+00 > ? ? ? ?Energy of MO: ? 1107 ? ?unocc ? 7.931718e-02 ? ?2.158348e+00 > ? ? ? ?Energy of MO: ? 1108 ? ?unocc ? 7.936153e-02 ? ?2.159554e+00 > ? ? ? ?Energy of MO: ? 1109 ? ?unocc ? 7.965943e-02 ? ?2.167661e+00 > ? ? ? ?Energy of MO: ? 1110 ? ?unocc ? 7.983276e-02 ? ?2.172377e+00 > ? ? ? ?Energy of MO: ? 1111 ? ?unocc ? 7.986937e-02 ? ?2.173373e+00 > ? ? ? ?Energy of MO: ? 1112 ? ?unocc ? 8.036643e-02 ? ?2.186899e+00 > ? ? ? ?Energy of MO: ? 1113 ? ?unocc ? 8.055699e-02 ? ?2.192085e+00 > ? ? ? ?Energy of MO: ? 1114 ? ?unocc ? 8.126860e-02 ? ?2.211449e+00 > ? ? ? ?Energy of MO: ? 1115 ? ?unocc ? 8.155159e-02 ? ?2.219149e+00 > ? ? ? ?Energy of MO: ? 1116 ? ?unocc ? 8.156986e-02 ? ?2.219647e+00 > ? ? ? ?Energy of MO: ? 1117 ? ?unocc ? 8.179477e-02 ? ?2.225767e+00 > ? ? ? ?Energy of MO: ? 1118 ? ?unocc ? 8.185869e-02 ? ?2.227506e+00 > ? ? ? ?Energy of MO: ? 1119 ? ?unocc ? 8.210762e-02 ? ?2.234280e+00 > ? ? ? ?Energy of MO: ? 1120 ? ?unocc ? 8.216214e-02 ? ?2.235764e+00 > ? ? ? ?Energy of MO: ? 1121 ? ?unocc ? 8.256802e-02 ? ?2.246808e+00 > ? ? ? ?Energy of MO: ? 1122 ? ?unocc ? 8.276278e-02 ? ?2.252108e+00 > ? ? ? ?Energy of MO: ? 1123 ? ?unocc ? 8.307217e-02 ? ?2.260527e+00 > ? ? ? ?Energy of MO: ? 1124 ? ?unocc ? 8.313272e-02 ? ?2.262175e+00 > ? ? ? ?Energy of MO: ? 1125 ? ?unocc ? 8.327530e-02 ? ?2.266054e+00 > ? ? ? ?Energy of MO: ? 1126 ? ?unocc ? 8.331990e-02 ? ?2.267268e+00 > ? ? ? ?Energy of MO: ? 1127 ? ?unocc ? 8.349918e-02 ? ?2.272146e+00 > ? ? ? ?Energy of MO: ? 1128 ? ?unocc ? 8.359112e-02 ? ?2.274648e+00 > ? ? ? ?Energy of MO: ? 1129 ? ?unocc ? 8.364950e-02 ? ?2.276237e+00 > ? ? ? ?Energy of MO: ? 1130 ? ?unocc ? 8.374157e-02 ? ?2.278742e+00 > ? ? ? ?Energy of MO: ? 1131 ? ?unocc ? 8.377582e-02 ? ?2.279674e+00 > ? ? ? ?Energy of MO: ? 1132 ? ?unocc ? 8.385448e-02 ? ?2.281815e+00 > ? ? ? ?Energy of MO: ? 1133 ? ?unocc ? 8.391621e-02 ? ?2.283494e+00 > ? ? ? ?Energy of MO: ? 1134 ? ?unocc ? 8.516216e-02 ? ?2.317399e+00 > ? ? ? ?Energy of MO: ? 1135 ? ?unocc ? 8.544421e-02 ? ?2.325074e+00 > ? ? ? ?Energy of MO: ? 1136 ? ?unocc ? 8.546194e-02 ? ?2.325556e+00 > ? ? ? ?Energy of MO: ? 1137 ? ?unocc ? 8.567716e-02 ? ?2.331413e+00 > ? ? ? ?Energy of MO: ? 1138 ? ?unocc ? 8.574955e-02 ? ?2.333383e+00 > ? ? ? ?Energy of MO: ? 1139 ? ?unocc ? 8.580330e-02 ? ?2.334845e+00 > ? ? ? ?Energy of MO: ? 1140 ? ?unocc ? 8.596271e-02 ? ?2.339183e+00 > ? ? ? ?Energy of MO: ? 1141 ? ?unocc ? 8.607808e-02 ? ?2.342323e+00 > ? ? ? ?Energy of MO: ? 1142 ? ?unocc ? 8.610706e-02 ? ?2.343111e+00 > ? ? ? ?Energy of MO: ? 1143 ? ?unocc ? 8.690281e-02 ? ?2.364765e+00 > ? ? ? ?Energy of MO: ? 1144 ? ?unocc ? 8.696548e-02 ? ?2.366470e+00 > ? ? ? ?Energy of MO: ? 1145 ? ?unocc ? 8.697754e-02 ? ?2.366798e+00 > ? ? ? ?Energy of MO: ? 1146 ? ?unocc ? 8.749274e-02 ? ?2.380818e+00 > ? ? ? ?Energy of MO: ? 1147 ? ?unocc ? 8.752974e-02 ? ?2.381825e+00 > ? ? ? ?Energy of MO: ? 1148 ? ?unocc ? 8.771709e-02 ? ?2.386923e+00 > ? ? ? ?Energy of MO: ? 1149 ? ?unocc ? 8.774987e-02 ? ?2.387814e+00 > ? ? ? ?Energy of MO: ? 1150 ? ?unocc ? 8.795750e-02 ? ?2.393464e+00 > ? ? ? ?Energy of MO: ? 1151 ? ?unocc ? 8.800780e-02 ? ?2.394833e+00 > ? ? ? ?Energy of MO: ? 1152 ? ?unocc ? 8.805979e-02 ? ?2.396248e+00 > ? ? ? ?Energy of MO: ? 1153 ? ?unocc ? 8.808914e-02 ? ?2.397047e+00 > ? ? ? ?Energy of MO: ? 1154 ? ?unocc ? 8.814969e-02 ? ?2.398694e+00 > ? ? ? ?Energy of MO: ? 1155 ? ?unocc ? 8.815792e-02 ? ?2.398918e+00 > ? ? ? ?Energy of MO: ? 1156 ? ?unocc ? 8.829932e-02 ? ?2.402766e+00 > ? ? ? ?Energy of MO: ? 1157 ? ?unocc ? 8.832229e-02 ? ?2.403391e+00 > ? ? ? ?Energy of MO: ? 1158 ? ?unocc ? 8.848389e-02 ? ?2.407788e+00 > ? ? ? ?Energy of MO: ? 1159 ? ?unocc ? 8.876887e-02 ? ?2.415543e+00 > ? ? ? ?Energy of MO: ? 1160 ? ?unocc ? 8.879361e-02 ? ?2.416216e+00 > ? ? ? ?Energy of MO: ? 1161 ? ?unocc ? 8.884747e-02 ? ?2.417682e+00 > ? ? ? ?Energy of MO: ? 1162 ? ?unocc ? 8.892605e-02 ? ?2.419820e+00 > ? ? ? ?Energy of MO: ? 1163 ? ?unocc ? 8.909879e-02 ? ?2.424521e+00 > ? ? ? ?Energy of MO: ? 1164 ? ?unocc ? 8.930976e-02 ? ?2.430262e+00 > ? ? ? ?Energy of MO: ? 1165 ? ?unocc ? 8.940734e-02 ? ?2.432917e+00 > ? ? ? ?Energy of MO: ? 1166 ? ?unocc ? 8.966453e-02 ? ?2.439916e+00 > ? ? ? ?Energy of MO: ? 1167 ? ?unocc ? 8.967989e-02 ? ?2.440334e+00 > ? ? ? ?Energy of MO: ? 1168 ? ?unocc ? 8.971897e-02 ? ?2.441397e+00 > ? ? ? ?Energy of MO: ? 1169 ? ?unocc ? 8.972313e-02 ? ?2.441510e+00 > ? ? ? ?Energy of MO: ? 1170 ? ?unocc ? 9.006499e-02 ? ?2.450813e+00 > ? ? ? ?Energy of MO: ? 1171 ? ?unocc ? 9.017033e-02 ? ?2.453679e+00 > ? ? ? ?Energy of MO: ? 1172 ? ?unocc ? 9.026383e-02 ? ?2.456224e+00 > ? ? ? ?Energy of MO: ? 1173 ? ?unocc ? 9.054877e-02 ? ?2.463977e+00 > ? ? ? ?Energy of MO: ? 1174 ? ?unocc ? 9.061087e-02 ? ?2.465667e+00 > ? ? ? ?Energy of MO: ? 1175 ? ?unocc ? 9.069515e-02 ? ?2.467960e+00 > ? ? ? ?Energy of MO: ? 1176 ? ?unocc ? 9.076688e-02 ? ?2.469912e+00 > ? ? ? ?Energy of MO: ? 1177 ? ?unocc ? 9.101138e-02 ? ?2.476566e+00 > ? ? ? ?Energy of MO: ? 1178 ? ?unocc ? 9.104091e-02 ? ?2.477369e+00 > ? ? ? ?Energy of MO: ? 1179 ? ?unocc ? 9.106684e-02 ? ?2.478075e+00 > ? ? ? ?Energy of MO: ? 1180 ? ?unocc ? 9.130671e-02 ? ?2.484602e+00 > ? ? ? ?Energy of MO: ? 1181 ? ?unocc ? 9.167819e-02 ? ?2.494710e+00 > ? ? ? ?Energy of MO: ? 1182 ? ?unocc ? 9.179855e-02 ? ?2.497986e+00 > ? ? ? ?Energy of MO: ? 1183 ? ?unocc ? 9.180662e-02 ? ?2.498205e+00 > ? ? ? ?Energy of MO: ? 1184 ? ?unocc ? 9.196205e-02 ? ?2.502435e+00 > ? ? ? ?Energy of MO: ? 1185 ? ?unocc ? 9.208084e-02 ? ?2.505667e+00 > ? ? ? ?Energy of MO: ? 1186 ? ?unocc ? 9.220187e-02 ? ?2.508961e+00 > ? ? ? ?Energy of MO: ? 1187 ? ?unocc ? 9.227835e-02 ? ?2.511042e+00 > ? ? ? ?Energy of MO: ? 1188 ? ?unocc ? 9.232298e-02 ? ?2.512256e+00 > ? ? ? ?Energy of MO: ? 1189 ? ?unocc ? 9.259831e-02 ? ?2.519748e+00 > ? ? ? ?Energy of MO: ? 1190 ? ?unocc ? 9.268556e-02 ? ?2.522123e+00 > ? ? ? ?Energy of MO: ? 1191 ? ?unocc ? 9.295916e-02 ? ?2.529568e+00 > ? ? ? ?Energy of MO: ? 1192 ? ?unocc ? 9.317548e-02 ? ?2.535454e+00 > ? ? ? ?Energy of MO: ? 1193 ? ?unocc ? 9.326939e-02 ? ?2.538009e+00 > ? ? ? ?Energy of MO: ? 1194 ? ?unocc ? 9.355620e-02 ? ?2.545814e+00 > ? ? ? ?Energy of MO: ? 1195 ? ?unocc ? 9.359802e-02 ? ?2.546952e+00 > ? ? ? ?Energy of MO: ? 1196 ? ?unocc ? 9.384072e-02 ? ?2.553556e+00 > ? ? ? ?Energy of MO: ? 1197 ? ?unocc ? 9.411920e-02 ? ?2.561134e+00 > ? ? ? ?Energy of MO: ? 1198 ? ?unocc ? 9.436501e-02 ? ?2.567823e+00 > ? ? ? ?Energy of MO: ? 1199 ? ?unocc ? 9.437749e-02 ? ?2.568163e+00 > ? ? ? ?Energy of MO: ? 1200 ? ?unocc ? 9.441874e-02 ? ?2.569285e+00 > ? ? ? ?Energy of MO: ? 1201 ? ?unocc ? 9.488740e-02 ? ?2.582038e+00 > ? ? ? ?Energy of MO: ? 1202 ? ?unocc ? 9.534861e-02 ? ?2.594589e+00 > ? ? ? ?Energy of MO: ? 1203 ? ?unocc ? 9.538874e-02 ? ?2.595681e+00 > ? ? ? ?Energy of MO: ? 1204 ? ?unocc ? 9.543215e-02 ? ?2.596862e+00 > ? ? ? ?Energy of MO: ? 1205 ? ?unocc ? 9.546549e-02 ? ?2.597769e+00 > ? ? ? ?Energy of MO: ? 1206 ? ?unocc ? 9.551390e-02 ? ?2.599086e+00 > ? ? ? ?Energy of MO: ? 1207 ? ?unocc ? 9.568615e-02 ? ?2.603773e+00 > ? ? ? ?Energy of MO: ? 1208 ? ?unocc ? 9.624993e-02 ? ?2.619115e+00 > ? ? ? ?Energy of MO: ? 1209 ? ?unocc ? 9.636326e-02 ? ?2.622199e+00 > ? ? ? ?Energy of MO: ? 1210 ? ?unocc ? 9.661373e-02 ? ?2.629014e+00 > ? ? ? ?Energy of MO: ? 1211 ? ?unocc ? 9.672706e-02 ? ?2.632098e+00 > ? ? ? ?Energy of MO: ? 1212 ? ?unocc ? 9.701851e-02 ? ?2.640029e+00 > ? ? ? ?Energy of MO: ? 1213 ? ?unocc ? 9.708745e-02 ? ?2.641905e+00 > ? ? ? ?Energy of MO: ? 1214 ? ?unocc ? 9.722606e-02 ? ?2.645677e+00 > ? ? ? ?Energy of MO: ? 1215 ? ?unocc ? 9.732740e-02 ? ?2.648434e+00 > ? ? ? ?Energy of MO: ? 1216 ? ?unocc ? 9.753523e-02 ? ?2.654090e+00 > ? ? ? ?Energy of MO: ? 1217 ? ?unocc ? 9.758368e-02 ? ?2.655408e+00 > ? ? ? ?Energy of MO: ? 1218 ? ?unocc ? 9.766065e-02 ? ?2.657503e+00 > ? ? ? ?Energy of MO: ? 1219 ? ?unocc ? 9.790751e-02 ? ?2.664220e+00 > ? ? ? ?Energy of MO: ? 1220 ? ?unocc ? 9.822835e-02 ? ?2.672951e+00 > ? ? ? ?Energy of MO: ? 1221 ? ?unocc ? 9.869653e-02 ? ?2.685691e+00 > ? ? ? ?Energy of MO: ? 1222 ? ?unocc ? 9.888960e-02 ? ?2.690944e+00 > ? ? ? ?Energy of MO: ? 1223 ? ?unocc ? 9.891524e-02 ? ?2.691642e+00 > ? ? ? ?Energy of MO: ? 1224 ? ?unocc ? 9.934447e-02 ? ?2.703322e+00 > ? ? ? ?Energy of MO: ? 1225 ? ?unocc ? 9.948232e-02 ? ?2.707073e+00 > ? ? ? ?Energy of MO: ? 1226 ? ?unocc ? 9.958848e-02 ? ?2.709962e+00 > ? ? ? ?Energy of MO: ? 1227 ? ?unocc ? 1.000250e-01 ? ?2.721842e+00 > ? ? ? ?Energy of MO: ? 1228 ? ?unocc ? 1.000939e-01 ? ?2.723715e+00 > ? ? ? ?Energy of MO: ? 1229 ? ?unocc ? 1.001437e-01 ? ?2.725072e+00 > ? ? ? ?Energy of MO: ? 1230 ? ?unocc ? 1.002699e-01 ? ?2.728505e+00 > ? ? ? ?Energy of MO: ? 1231 ? ?unocc ? 1.004451e-01 ? ?2.733271e+00 > ? ? ? ?Energy of MO: ? 1232 ? ?unocc ? 1.005400e-01 ? ?2.735853e+00 > ? ? ? ?Energy of MO: ? 1233 ? ?unocc ? 1.006510e-01 ? ?2.738874e+00 > ? ? ? ?Energy of MO: ? 1234 ? ?unocc ? 1.009953e-01 ? ?2.748243e+00 > ? ? ? ?Energy of MO: ? 1235 ? ?unocc ? 1.011114e-01 ? ?2.751403e+00 > ? ? ? ?Energy of MO: ? 1236 ? ?unocc ? 1.011729e-01 ? ?2.753076e+00 > ? ? ? ?Energy of MO: ? 1237 ? ?unocc ? 1.012761e-01 ? ?2.755886e+00 > ? ? ? ?Energy of MO: ? 1238 ? ?unocc ? 1.015381e-01 ? ?2.763014e+00 > ? ? ? ?Energy of MO: ? 1239 ? ?unocc ? 1.015944e-01 ? ?2.764547e+00 > ? ? ? ?Energy of MO: ? 1240 ? ?unocc ? 1.017365e-01 ? ?2.768414e+00 > ? ? ? ?Energy of MO: ? 1241 ? ?unocc ? 1.017935e-01 ? ?2.769965e+00 > ? ? ? ?Energy of MO: ? 1242 ? ?unocc ? 1.020225e-01 ? ?2.776195e+00 > ? ? ? ?Energy of MO: ? 1243 ? ?unocc ? 1.020306e-01 ? ?2.776417e+00 > ? ? ? ?Energy of MO: ? 1244 ? ?unocc ? 1.021383e-01 ? ?2.779347e+00 > ? ? ? ?Energy of MO: ? 1245 ? ?unocc ? 1.021762e-01 ? ?2.780377e+00 > ? ? ? ?Energy of MO: ? 1246 ? ?unocc ? 1.028669e-01 ? ?2.799173e+00 > ? ? ? ?Energy of MO: ? 1247 ? ?unocc ? 1.030334e-01 ? ?2.803704e+00 > ? ? ? ?Energy of MO: ? 1248 ? ?unocc ? 1.034107e-01 ? ?2.813971e+00 > ? ? ? ?Energy of MO: ? 1249 ? ?unocc ? 1.036626e-01 ? ?2.820827e+00 > ? ? ? ?Energy of MO: ? 1250 ? ?unocc ? 1.038393e-01 ? ?2.825633e+00 > ? ? ? ?Energy of MO: ? 1251 ? ?unocc ? 1.041337e-01 ? ?2.833645e+00 > ? ? ? ?Energy of MO: ? 1252 ? ?unocc ? 1.045965e-01 ? ?2.846240e+00 > ? ? ? ?Energy of MO: ? 1253 ? ?unocc ? 1.046219e-01 ? ?2.846929e+00 > ? ? ? ?Energy of MO: ? 1254 ? ?unocc ? 1.047440e-01 ? ?2.850253e+00 > ? ? ? ?Energy of MO: ? 1255 ? ?unocc ? 1.049852e-01 ? ?2.856817e+00 > ? ? ? ?Energy of MO: ? 1256 ? ?unocc ? 1.055074e-01 ? ?2.871026e+00 > ? ? ? ?Energy of MO: ? 1257 ? ?unocc ? 1.059642e-01 ? ?2.883455e+00 > ? ? ? ?Energy of MO: ? 1258 ? ?unocc ? 1.062614e-01 ? ?2.891543e+00 > ? ? ? ?Energy of MO: ? 1259 ? ?unocc ? 1.063008e-01 ? ?2.892615e+00 > ? ? ? ?Energy of MO: ? 1260 ? ?unocc ? 1.067274e-01 ? ?2.904224e+00 > ? ? ? ?Energy of MO: ? 1261 ? ?unocc ? 1.069535e-01 ? ?2.910377e+00 > ? ? ? ?Energy of MO: ? 1262 ? ?unocc ? 1.071184e-01 ? ?2.914863e+00 > ? ? ? ?Energy of MO: ? 1263 ? ?unocc ? 1.076477e-01 ? ?2.929267e+00 > ? ? ? ?Energy of MO: ? 1264 ? ?unocc ? 1.087000e-01 ? ?2.957901e+00 > ? ? ? ?Energy of MO: ? 1265 ? ?unocc ? 1.088157e-01 ? ?2.961049e+00 > ? ? ? ?Energy of MO: ? 1266 ? ?unocc ? 1.088518e-01 ? ?2.962033e+00 > ? ? ? ?Energy of MO: ? 1267 ? ?unocc ? 1.096118e-01 ? ?2.982713e+00 > ? ? ? ?Energy of MO: ? 1268 ? ?unocc ? 1.102451e-01 ? ?2.999946e+00 > ? ? ? ?Energy of MO: ? 1269 ? ?unocc ? 1.105329e-01 ? ?3.007777e+00 > ? ? ? ?Energy of MO: ? 1270 ? ?unocc ? 1.106204e-01 ? ?3.010160e+00 > ? ? ? ?Energy of MO: ? 1271 ? ?unocc ? 1.114172e-01 ? ?3.031841e+00 > ? ? ? ?Energy of MO: ? 1272 ? ?unocc ? 1.118265e-01 ? ?3.042978e+00 > ? ? ? ?Energy of MO: ? 1273 ? ?unocc ? 1.120518e-01 ? ?3.049108e+00 > ? ? ? ?Energy of MO: ? 1274 ? ?unocc ? 1.122015e-01 ? ?3.053182e+00 > ? ? ? ?Energy of MO: ? 1275 ? ?unocc ? 1.123377e-01 ? ?3.056887e+00 > ? ? ? ?Energy of MO: ? 1276 ? ?unocc ? 1.131066e-01 ? ?3.077811e+00 > ? ? ? ?Energy of MO: ? 1277 ? ?unocc ? 1.131715e-01 ? ?3.079577e+00 > ? ? ? ?Energy of MO: ? 1278 ? ?unocc ? 1.137720e-01 ? ?3.095920e+00 > ? ? ? ?Energy of MO: ? 1279 ? ?unocc ? 1.139657e-01 ? ?3.101190e+00 > ? ? ? ?Energy of MO: ? 1280 ? ?unocc ? 1.145007e-01 ? ?3.115749e+00 > ? ? ? ?Energy of MO: ? 1281 ? ?unocc ? 1.145298e-01 ? ?3.116540e+00 > ? ? ? ?Energy of MO: ? 1282 ? ?unocc ? 1.150597e-01 ? ?3.130960e+00 > ? ? ? ?Energy of MO: ? 1283 ? ?unocc ? 1.153115e-01 ? ?3.137812e+00 > ? ? ? ?Energy of MO: ? 1284 ? ?unocc ? 1.156295e-01 ? ?3.146463e+00 > ? ? ? ?Energy of MO: ? 1285 ? ?unocc ? 1.167296e-01 ? ?3.176400e+00 > ? ? ? ?Energy of MO: ? 1286 ? ?unocc ? 1.167689e-01 ? ?3.177469e+00 > ? ? ? ?Energy of MO: ? 1287 ? ?unocc ? 1.173743e-01 ? ?3.193944e+00 > ? ? ? ?Energy of MO: ? 1288 ? ?unocc ? 1.176555e-01 ? ?3.201594e+00 > ? ? ? ?Energy of MO: ? 1289 ? ?unocc ? 1.180597e-01 ? ?3.212595e+00 > ? ? ? ?Energy of MO: ? 1290 ? ?unocc ? 1.188031e-01 ? ?3.232822e+00 > ? ? ? ?Energy of MO: ? 1291 ? ?unocc ? 1.191212e-01 ? ?3.241480e+00 > ? ? ? ?Energy of MO: ? 1292 ? ?unocc ? 1.192386e-01 ? ?3.244674e+00 > ? ? ? ?Energy of MO: ? 1293 ? ?unocc ? 1.199982e-01 ? ?3.265343e+00 > ? ? ? ?Energy of MO: ? 1294 ? ?unocc ? 1.208712e-01 ? ?3.289099e+00 > ? ? ? ?Energy of MO: ? 1295 ? ?unocc ? 1.218042e-01 ? ?3.314488e+00 > ? ? ? ?Energy of MO: ? 1296 ? ?unocc ? 1.219295e-01 ? ?3.317896e+00 > ? ? ? ?Energy of MO: ? 1297 ? ?unocc ? 1.228032e-01 ? ?3.341672e+00 > ? ? ? ?Energy of MO: ? 1298 ? ?unocc ? 1.235488e-01 ? ?3.361961e+00 > ? ? ? ?Energy of MO: ? 1299 ? ?unocc ? 1.237138e-01 ? ?3.366451e+00 > ? ? ? ?Energy of MO: ? 1300 ? ?unocc ? 1.239051e-01 ? ?3.371658e+00 > ? ? ? ?Energy of MO: ? 1301 ? ?unocc ? 1.249684e-01 ? ?3.400592e+00 > ? ? ? ?Energy of MO: ? 1302 ? ?unocc ? 1.264396e-01 ? ?3.440623e+00 > ? ? ? ?Energy of MO: ? 1303 ? ?unocc ? 1.264592e-01 ? ?3.441158e+00 > ? ? ? ?Energy of MO: ? 1304 ? ?unocc ? 1.267489e-01 ? ?3.449042e+00 > ? ? ? ?Energy of MO: ? 1305 ? ?unocc ? 1.268480e-01 ? ?3.451738e+00 > ? ? ? ?Energy of MO: ? 1306 ? ?unocc ? 1.269500e-01 ? ?3.454512e+00 > ? ? ? ?Energy of MO: ? 1307 ? ?unocc ? 1.274015e-01 ? ?3.466799e+00 > ? ? ? ?Energy of MO: ? 1308 ? ?unocc ? 1.279117e-01 ? ?3.480683e+00 > ? ? ? ?Energy of MO: ? 1309 ? ?unocc ? 1.280113e-01 ? ?3.483391e+00 > ? ? ? ?Energy of MO: ? 1310 ? ?unocc ? 1.289331e-01 ? ?3.508477e+00 > ? ? ? ?Energy of MO: ? 1311 ? ?unocc ? 1.299633e-01 ? ?3.536510e+00 > ? ? ? ?Energy of MO: ? 1312 ? ?unocc ? 1.300209e-01 ? ?3.538076e+00 > ? ? ? ?Energy of MO: ? 1313 ? ?unocc ? 1.300333e-01 ? ?3.538415e+00 > ? ? ? ?Energy of MO: ? 1314 ? ?unocc ? 1.300903e-01 ? ?3.539966e+00 > ? ? ? ?Energy of MO: ? 1315 ? ?unocc ? 1.307245e-01 ? ?3.557222e+00 > ? ? ? ?Energy of MO: ? 1316 ? ?unocc ? 1.307362e-01 ? ?3.557542e+00 > ? ? ? ?Energy of MO: ? 1317 ? ?unocc ? 1.311094e-01 ? ?3.567698e+00 > ? ? ? ?Energy of MO: ? 1318 ? ?unocc ? 1.323848e-01 ? ?3.602404e+00 > ? ? ? ?Energy of MO: ? 1319 ? ?unocc ? 1.324924e-01 ? ?3.605331e+00 > ? ? ? ?Energy of MO: ? 1320 ? ?unocc ? 1.329608e-01 ? ?3.618077e+00 > ? ? ? ?Energy of MO: ? 1321 ? ?unocc ? 1.331280e-01 ? ?3.622627e+00 > ? ? ? ?Energy of MO: ? 1322 ? ?unocc ? 1.331630e-01 ? ?3.623580e+00 > ? ? ? ?Energy of MO: ? 1323 ? ?unocc ? 1.333444e-01 ? ?3.628515e+00 > ? ? ? ?Energy of MO: ? 1324 ? ?unocc ? 1.333670e-01 ? ?3.629131e+00 > ? ? ? ?Energy of MO: ? 1325 ? ?unocc ? 1.337176e-01 ? ?3.638671e+00 > ? ? ? ?Energy of MO: ? 1326 ? ?unocc ? 1.337515e-01 ? ?3.639592e+00 > ? ? ? ?Energy of MO: ? 1327 ? ?unocc ? 1.343493e-01 ? ?3.655859e+00 > ? ? ? ?Energy of MO: ? 1328 ? ?unocc ? 1.350206e-01 ? ?3.674127e+00 > ? ? ? ?Energy of MO: ? 1329 ? ?unocc ? 1.353206e-01 ? ?3.682289e+00 > ? ? ? ?Energy of MO: ? 1330 ? ?unocc ? 1.353761e-01 ? ?3.683799e+00 > ? ? ? ?Energy of MO: ? 1331 ? ?unocc ? 1.354898e-01 ? ?3.686894e+00 > ? ? ? ?Energy of MO: ? 1332 ? ?unocc ? 1.355126e-01 ? ?3.687516e+00 > ? ? ? ?Energy of MO: ? 1333 ? ?unocc ? 1.358008e-01 ? ?3.695356e+00 > ? ? ? ?Energy of MO: ? 1334 ? ?unocc ? 1.362655e-01 ? ?3.708003e+00 > ? ? ? ?Energy of MO: ? 1335 ? ?unocc ? 1.366500e-01 ? ?3.718465e+00 > ? ? ? ?Energy of MO: ? 1336 ? ?unocc ? 1.366680e-01 ? ?3.718955e+00 > ? ? ? ?Energy of MO: ? 1337 ? ?unocc ? 1.367524e-01 ? ?3.721252e+00 > ? ? ? ?Energy of MO: ? 1338 ? ?unocc ? 1.371041e-01 ? ?3.730823e+00 > ? ? ? ?Energy of MO: ? 1339 ? ?unocc ? 1.373501e-01 ? ?3.737515e+00 > ? ? ? ?Energy of MO: ? 1340 ? ?unocc ? 1.373954e-01 ? ?3.738748e+00 > ? ? ? ?Energy of MO: ? 1341 ? ?unocc ? 1.375280e-01 ? ?3.742358e+00 > ? ? ? ?Energy of MO: ? 1342 ? ?unocc ? 1.375387e-01 ? ?3.742649e+00 > ? ? ? ?Energy of MO: ? 1343 ? ?unocc ? 1.376702e-01 ? ?3.746227e+00 > ? ? ? ?Energy of MO: ? 1344 ? ?unocc ? 1.379286e-01 ? ?3.753259e+00 > ? ? ? ?Energy of MO: ? 1345 ? ?unocc ? 1.379809e-01 ? ?3.754681e+00 > ? ? ? ?Energy of MO: ? 1346 ? ?unocc ? 1.380683e-01 ? ?3.757061e+00 > ? ? ? ?Energy of MO: ? 1347 ? ?unocc ? 1.383783e-01 ? ?3.765496e+00 > ? ? ? ?Energy of MO: ? 1348 ? ?unocc ? 1.384691e-01 ? ?3.767966e+00 > ? ? ? ?Energy of MO: ? 1349 ? ?unocc ? 1.385491e-01 ? ?3.770144e+00 > ? ? ? ?Energy of MO: ? 1350 ? ?unocc ? 1.386044e-01 ? ?3.771647e+00 > ? ? ? ?Energy of MO: ? 1351 ? ?unocc ? 1.386594e-01 ? ?3.773144e+00 > ? ? ? ?Energy of MO: ? 1352 ? ?unocc ? 1.387303e-01 ? ?3.775073e+00 > ? ? ? ?Energy of MO: ? 1353 ? ?unocc ? 1.387913e-01 ? ?3.776734e+00 > ? ? ? ?Energy of MO: ? 1354 ? ?unocc ? 1.389159e-01 ? ?3.780125e+00 > ? ? ? ?Energy of MO: ? 1355 ? ?unocc ? 1.389917e-01 ? ?3.782188e+00 > ? ? ? ?Energy of MO: ? 1356 ? ?unocc ? 1.390504e-01 ? ?3.783785e+00 > ? ? ? ?Energy of MO: ? 1357 ? ?unocc ? 1.392884e-01 ? ?3.790261e+00 > ? ? ? ?Energy of MO: ? 1358 ? ?unocc ? 1.392987e-01 ? ?3.790541e+00 > ? ? ? ?Energy of MO: ? 1359 ? ?unocc ? 1.393221e-01 ? ?3.791179e+00 > ? ? ? ?Energy of MO: ? 1360 ? ?unocc ? 1.394197e-01 ? ?3.793833e+00 > ? ? ? ?Energy of MO: ? 1361 ? ?unocc ? 1.397690e-01 ? ?3.803339e+00 > ? ? ? ?Energy of MO: ? 1362 ? ?unocc ? 1.399341e-01 ? ?3.807831e+00 > ? ? ? ?Energy of MO: ? 1363 ? ?unocc ? 1.400721e-01 ? ?3.811586e+00 > ? ? ? ?Energy of MO: ? 1364 ? ?unocc ? 1.401283e-01 ? ?3.813117e+00 > ? ? ? ?Energy of MO: ? 1365 ? ?unocc ? 1.401910e-01 ? ?3.814821e+00 > ? ? ? ?Energy of MO: ? 1366 ? ?unocc ? 1.403083e-01 ? ?3.818015e+00 > ? ? ? ?Energy of MO: ? 1367 ? ?unocc ? 1.406175e-01 ? ?3.826427e+00 > ? ? ? ?Energy of MO: ? 1368 ? ?unocc ? 1.406575e-01 ? ?3.827517e+00 > ? ? ? ?Energy of MO: ? 1369 ? ?unocc ? 1.407309e-01 ? ?3.829514e+00 > ? ? ? ?Energy of MO: ? 1370 ? ?unocc ? 1.408279e-01 ? ?3.832152e+00 > ? ? ? ?Energy of MO: ? 1371 ? ?unocc ? 1.409126e-01 ? ?3.834456e+00 > ? ? ? ?Energy of MO: ? 1372 ? ?unocc ? 1.409437e-01 ? ?3.835305e+00 > ? ? ? ?Energy of MO: ? 1373 ? ?unocc ? 1.410592e-01 ? ?3.838448e+00 > ? ? ? ?Energy of MO: ? 1374 ? ?unocc ? 1.411079e-01 ? ?3.839772e+00 > ? ? ? ?Energy of MO: ? 1375 ? ?unocc ? 1.413285e-01 ? ?3.845774e+00 > ? ? ? ?Energy of MO: ? 1376 ? ?unocc ? 1.414151e-01 ? ?3.848131e+00 > ? ? ? ?Energy of MO: ? 1377 ? ?unocc ? 1.414266e-01 ? ?3.848444e+00 > ? ? ? ?Energy of MO: ? 1378 ? ?unocc ? 1.415424e-01 ? ?3.851594e+00 > ? ? ? ?Energy of MO: ? 1379 ? ?unocc ? 1.416501e-01 ? ?3.854525e+00 > ? ? ? ?Energy of MO: ? 1380 ? ?unocc ? 1.419048e-01 ? ?3.861457e+00 > ? ? ? ?Energy of MO: ? 1381 ? ?unocc ? 1.420010e-01 ? ?3.864074e+00 > ? ? ? ?Energy of MO: ? 1382 ? ?unocc ? 1.420303e-01 ? ?3.864873e+00 > ? ? ? ?Energy of MO: ? 1383 ? ?unocc ? 1.420600e-01 ? ?3.865679e+00 > ? ? ? ?Energy of MO: ? 1384 ? ?unocc ? 1.422267e-01 ? ?3.870216e+00 > ? ? ? ?Energy of MO: ? 1385 ? ?unocc ? 1.426944e-01 ? ?3.882943e+00 > ? ? ? ?Energy of MO: ? 1386 ? ?unocc ? 1.427100e-01 ? ?3.883368e+00 > ? ? ? ?Energy of MO: ? 1387 ? ?unocc ? 1.427927e-01 ? ?3.885617e+00 > ? ? ? ?Energy of MO: ? 1388 ? ?unocc ? 1.428622e-01 ? ?3.887509e+00 > ? ? ? ?Energy of MO: ? 1389 ? ?unocc ? 1.429319e-01 ? ?3.889407e+00 > ? ? ? ?Energy of MO: ? 1390 ? ?unocc ? 1.430488e-01 ? ?3.892587e+00 > ? ? ? ?Energy of MO: ? 1391 ? ?unocc ? 1.431004e-01 ? ?3.893992e+00 > ? ? ? ?Energy of MO: ? 1392 ? ?unocc ? 1.431450e-01 ? ?3.895206e+00 > ? ? ? ?Energy of MO: ? 1393 ? ?unocc ? 1.435924e-01 ? ?3.907380e+00 > ? ? ? ?Energy of MO: ? 1394 ? ?unocc ? 1.436368e-01 ? ?3.908587e+00 > ? ? ? ?Energy of MO: ? 1395 ? ?unocc ? 1.436993e-01 ? ?3.910287e+00 > ? ? ? ?Energy of MO: ? 1396 ? ?unocc ? 1.437379e-01 ? ?3.911338e+00 > ? ? ? ?Energy of MO: ? 1397 ? ?unocc ? 1.439344e-01 ? ?3.916686e+00 > ? ? ? ?Energy of MO: ? 1398 ? ?unocc ? 1.441359e-01 ? ?3.922168e+00 > ? ? ? ?Energy of MO: ? 1399 ? ?unocc ? 1.441748e-01 ? ?3.923227e+00 > ? ? ? ?Energy of MO: ? 1400 ? ?unocc ? 1.445489e-01 ? ?3.933408e+00 > ? ? ? ?Energy of MO: ? 1401 ? ?unocc ? 1.445986e-01 ? ?3.934759e+00 > ? ? ? ?Energy of MO: ? 1402 ? ?unocc ? 1.447214e-01 ? ?3.938101e+00 > ? ? ? ?Energy of MO: ? 1403 ? ?unocc ? 1.447283e-01 ? ?3.938289e+00 > ? ? ? ?Energy of MO: ? 1404 ? ?unocc ? 1.448680e-01 ? ?3.942091e+00 > ? ? ? ?Energy of MO: ? 1405 ? ?unocc ? 1.449716e-01 ? ?3.944910e+00 > ? ? ? ?Energy of MO: ? 1406 ? ?unocc ? 1.450606e-01 ? ?3.947332e+00 > ? ? ? ?Energy of MO: ? 1407 ? ?unocc ? 1.451388e-01 ? ?3.949461e+00 > ? ? ? ?Energy of MO: ? 1408 ? ?unocc ? 1.452174e-01 ? ?3.951599e+00 > ? ? ? ?Energy of MO: ? 1409 ? ?unocc ? 1.452342e-01 ? ?3.952056e+00 > ? ? ? ?Energy of MO: ? 1410 ? ?unocc ? 1.454311e-01 ? ?3.957414e+00 > ? ? ? ?Energy of MO: ? 1411 ? ?unocc ? 1.457761e-01 ? ?3.966800e+00 > ? ? ? ?Energy of MO: ? 1412 ? ?unocc ? 1.458412e-01 ? ?3.968573e+00 > ? ? ? ?Energy of MO: ? 1413 ? ?unocc ? 1.459628e-01 ? ?3.971883e+00 > ? ? ? ?Energy of MO: ? 1414 ? ?unocc ? 1.460303e-01 ? ?3.973717e+00 > ? ? ? ?Energy of MO: ? 1415 ? ?unocc ? 1.462173e-01 ? ?3.978807e+00 > ? ? ? ?Energy of MO: ? 1416 ? ?unocc ? 1.462580e-01 ? ?3.979915e+00 > ? ? ? ?Energy of MO: ? 1417 ? ?unocc ? 1.463783e-01 ? ?3.983188e+00 > ? ? ? ?Energy of MO: ? 1418 ? ?unocc ? 1.464421e-01 ? ?3.984925e+00 > ? ? ? ?Energy of MO: ? 1419 ? ?unocc ? 1.469517e-01 ? ?3.998791e+00 > ? ? ? ?Energy of MO: ? 1420 ? ?unocc ? 1.470894e-01 ? ?4.002538e+00 > ? ? ? ?Energy of MO: ? 1421 ? ?unocc ? 1.471167e-01 ? ?4.003280e+00 > ? ? ? ?Energy of MO: ? 1422 ? ?unocc ? 1.476236e-01 ? ?4.017075e+00 > ? ? ? ?Energy of MO: ? 1423 ? ?unocc ? 1.478281e-01 ? ?4.022640e+00 > ? ? ? ?Energy of MO: ? 1424 ? ?unocc ? 1.478352e-01 ? ?4.022834e+00 > ? ? ? ?Energy of MO: ? 1425 ? ?unocc ? 1.478692e-01 ? ?4.023757e+00 > ? ? ? ?Energy of MO: ? 1426 ? ?unocc ? 1.480010e-01 ? ?4.027345e+00 > ? ? ? ?Energy of MO: ? 1427 ? ?unocc ? 1.483443e-01 ? ?4.036685e+00 > ? ? ? ?Energy of MO: ? 1428 ? ?unocc ? 1.487417e-01 ? ?4.047499e+00 > ? ? ? ?Energy of MO: ? 1429 ? ?unocc ? 1.489995e-01 ? ?4.054516e+00 > ? ? ? ?Energy of MO: ? 1430 ? ?unocc ? 1.490490e-01 ? ?4.055863e+00 > ? ? ? ?Energy of MO: ? 1431 ? ?unocc ? 1.490700e-01 ? ?4.056434e+00 > ? ? ? ?Energy of MO: ? 1432 ? ?unocc ? 1.492735e-01 ? ?4.061971e+00 > ? ? ? ?Energy of MO: ? 1433 ? ?unocc ? 1.493319e-01 ? ?4.063561e+00 > ? ? ? ?Energy of MO: ? 1434 ? ?unocc ? 1.493955e-01 ? ?4.065292e+00 > ? ? ? ?Energy of MO: ? 1435 ? ?unocc ? 1.494278e-01 ? ?4.066171e+00 > ? ? ? ?Energy of MO: ? 1436 ? ?unocc ? 1.495826e-01 ? ?4.070382e+00 > ? ? ? ?Energy of MO: ? 1437 ? ?unocc ? 1.495978e-01 ? ?4.070796e+00 > ? ? ? ?Energy of MO: ? 1438 ? ?unocc ? 1.499411e-01 ? ?4.080138e+00 > ? ? ? ?Energy of MO: ? 1439 ? ?unocc ? 1.500021e-01 ? ?4.081797e+00 > ? ? ? ?Energy of MO: ? 1440 ? ?unocc ? 1.500701e-01 ? ?4.083647e+00 > ? ? ? ?Energy of MO: ? 1441 ? ?unocc ? 1.500812e-01 ? ?4.083951e+00 > ? ? ? ?Energy of MO: ? 1442 ? ?unocc ? 1.502279e-01 ? ?4.087943e+00 > ? ? ? ?Energy of MO: ? 1443 ? ?unocc ? 1.502310e-01 ? ?4.088025e+00 > ? ? ? ?Energy of MO: ? 1444 ? ?unocc ? 1.505501e-01 ? ?4.096710e+00 > ? ? ? ?Energy of MO: ? 1445 ? ?unocc ? 1.508032e-01 ? ?4.103598e+00 > ? ? ? ?Energy of MO: ? 1446 ? ?unocc ? 1.509406e-01 ? ?4.107336e+00 > ? ? ? ?Energy of MO: ? 1447 ? ?unocc ? 1.510536e-01 ? ?4.110410e+00 > ? ? ? ?Energy of MO: ? 1448 ? ?unocc ? 1.510804e-01 ? ?4.111141e+00 > ? ? ? ?Energy of MO: ? 1449 ? ?unocc ? 1.511834e-01 ? ?4.113942e+00 > ? ? ? ?Energy of MO: ? 1450 ? ?unocc ? 1.512888e-01 ? ?4.116812e+00 > ? ? ? ?Energy of MO: ? 1451 ? ?unocc ? 1.514415e-01 ? ?4.120966e+00 > ? ? ? ?Energy of MO: ? 1452 ? ?unocc ? 1.525323e-01 ? ?4.150648e+00 > ? ? ? ?Energy of MO: ? 1453 ? ?unocc ? 1.527081e-01 ? ?4.155432e+00 > ? ? ? ?Energy of MO: ? 1454 ? ?unocc ? 1.528432e-01 ? ?4.159108e+00 > ? ? ? ?Energy of MO: ? 1455 ? ?unocc ? 1.531180e-01 ? ?4.166587e+00 > ? ? ? ?Energy of MO: ? 1456 ? ?unocc ? 1.532288e-01 ? ?4.169601e+00 > ? ? ? ?Energy of MO: ? 1457 ? ?unocc ? 1.534201e-01 ? ?4.174807e+00 > ? ? ? ?Energy of MO: ? 1458 ? ?unocc ? 1.534648e-01 ? ?4.176024e+00 > ? ? ? ?Energy of MO: ? 1459 ? ?unocc ? 1.536901e-01 ? ?4.182155e+00 > ? ? ? ?Energy of MO: ? 1460 ? ?unocc ? 1.543258e-01 ? ?4.199452e+00 > ? ? ? ?Energy of MO: ? 1461 ? ?unocc ? 1.543428e-01 ? ?4.199914e+00 > ? ? ? ?Energy of MO: ? 1462 ? ?unocc ? 1.544718e-01 ? ?4.203426e+00 > ? ? ? ?Energy of MO: ? 1463 ? ?unocc ? 1.548246e-01 ? ?4.213026e+00 > ? ? ? ?Energy of MO: ? 1464 ? ?unocc ? 1.550976e-01 ? ?4.220454e+00 > ? ? ? ?Energy of MO: ? 1465 ? ?unocc ? 1.551187e-01 ? ?4.221028e+00 > ? ? ? ?Energy of MO: ? 1466 ? ?unocc ? 1.553519e-01 ? ?4.227375e+00 > ? ? ? ?Energy of MO: ? 1467 ? ?unocc ? 1.557304e-01 ? ?4.237675e+00 > ? ? ? ?Energy of MO: ? 1468 ? ?unocc ? 1.561066e-01 ? ?4.247910e+00 > ? ? ? ?Energy of MO: ? 1469 ? ?unocc ? 1.565200e-01 ? ?4.259161e+00 > ? ? ? ?Energy of MO: ? 1470 ? ?unocc ? 1.566085e-01 ? ?4.261568e+00 > ? ? ? ?Energy of MO: ? 1471 ? ?unocc ? 1.566248e-01 ? ?4.262011e+00 > ? ? ? ?Energy of MO: ? 1472 ? ?unocc ? 1.568214e-01 ? ?4.267361e+00 > ? ? ? ?Energy of MO: ? 1473 ? ?unocc ? 1.571659e-01 ? ?4.276736e+00 > ? ? ? ?Energy of MO: ? 1474 ? ?unocc ? 1.572058e-01 ? ?4.277823e+00 > ? ? ? ?Energy of MO: ? 1475 ? ?unocc ? 1.573006e-01 ? ?4.280402e+00 > ? ? ? ?Energy of MO: ? 1476 ? ?unocc ? 1.577534e-01 ? ?4.292723e+00 > ? ? ? ?Energy of MO: ? 1477 ? ?unocc ? 1.581749e-01 ? ?4.304192e+00 > ? ? ? ?Energy of MO: ? 1478 ? ?unocc ? 1.584961e-01 ? ?4.312933e+00 > ? ? ? ?Energy of MO: ? 1479 ? ?unocc ? 1.588327e-01 ? ?4.322091e+00 > ? ? ? ?Energy of MO: ? 1480 ? ?unocc ? 1.590026e-01 ? ?4.326716e+00 > ? ? ? ?Energy of MO: ? 1481 ? ?unocc ? 1.591658e-01 ? ?4.331158e+00 > ? ? ? ?Energy of MO: ? 1482 ? ?unocc ? 1.594535e-01 ? ?4.338985e+00 > ? ? ? ?Energy of MO: ? 1483 ? ?unocc ? 1.595608e-01 ? ?4.341904e+00 > ? ? ? ?Energy of MO: ? 1484 ? ?unocc ? 1.596778e-01 ? ?4.345088e+00 > ? ? ? ?Energy of MO: ? 1485 ? ?unocc ? 1.601234e-01 ? ?4.357213e+00 > ? ? ? ?Energy of MO: ? 1486 ? ?unocc ? 1.606366e-01 ? ?4.371179e+00 > ? ? ? ?Energy of MO: ? 1487 ? ?unocc ? 1.608047e-01 ? ?4.375755e+00 > ? ? ? ?Energy of MO: ? 1488 ? ?unocc ? 1.609993e-01 ? ?4.381049e+00 > ? ? ? ?Energy of MO: ? 1489 ? ?unocc ? 1.610565e-01 ? ?4.382606e+00 > ? ? ? ?Energy of MO: ? 1490 ? ?unocc ? 1.612381e-01 ? ?4.387547e+00 > ? ? ? ?Energy of MO: ? 1491 ? ?unocc ? 1.613571e-01 ? ?4.390784e+00 > ? ? ? ?Energy of MO: ? 1492 ? ?unocc ? 1.616191e-01 ? ?4.397915e+00 > ? ? ? ?Energy of MO: ? 1493 ? ?unocc ? 1.617052e-01 ? ?4.400258e+00 > ? ? ? ?Energy of MO: ? 1494 ? ?unocc ? 1.618394e-01 ? ?4.403910e+00 > ? ? ? ?Energy of MO: ? 1495 ? ?unocc ? 1.621239e-01 ? ?4.411652e+00 > ? ? ? ?Energy of MO: ? 1496 ? ?unocc ? 1.622362e-01 ? ?4.414706e+00 > ? ? ? ?Energy of MO: ? 1497 ? ?unocc ? 1.626581e-01 ? ?4.426188e+00 > ? ? ? ?Energy of MO: ? 1498 ? ?unocc ? 1.628444e-01 ? ?4.431257e+00 > ? ? ? ?Energy of MO: ? 1499 ? ?unocc ? 1.629381e-01 ? ?4.433805e+00 > ? ? ? ?Energy of MO: ? 1500 ? ?unocc ? 1.633916e-01 ? ?4.446148e+00 > ? ? ? ?Energy of MO: ? 1501 ? ?unocc ? 1.635156e-01 ? ?4.449521e+00 > ? ? ? ?Energy of MO: ? 1502 ? ?unocc ? 1.635552e-01 ? ?4.450598e+00 > ? ? ? ?Energy of MO: ? 1503 ? ?unocc ? 1.637103e-01 ? ?4.454820e+00 > ? ? ? ?Energy of MO: ? 1504 ? ?unocc ? 1.640843e-01 ? ?4.464996e+00 > ? ? ? ?Energy of MO: ? 1505 ? ?unocc ? 1.643213e-01 ? ?4.471445e+00 > ? ? ? ?Energy of MO: ? 1506 ? ?unocc ? 1.644545e-01 ? ?4.475071e+00 > ? ? ? ?Energy of MO: ? 1507 ? ?unocc ? 1.650545e-01 ? ?4.491398e+00 > ? ? ? ?Energy of MO: ? 1508 ? ?unocc ? 1.651911e-01 ? ?4.495114e+00 > ? ? ? ?Energy of MO: ? 1509 ? ?unocc ? 1.654903e-01 ? ?4.503255e+00 > ? ? ? ?Energy of MO: ? 1510 ? ?unocc ? 1.657639e-01 ? ?4.510703e+00 > ? ? ? ?Energy of MO: ? 1511 ? ?unocc ? 1.657950e-01 ? ?4.511547e+00 > ? ? ? ?Energy of MO: ? 1512 ? ?unocc ? 1.663133e-01 ? ?4.525650e+00 > ? ? ? ?Energy of MO: ? 1513 ? ?unocc ? 1.663229e-01 ? ?4.525911e+00 > ? ? ? ?Energy of MO: ? 1514 ? ?unocc ? 1.665494e-01 ? ?4.532076e+00 > ? ? ? ?Energy of MO: ? 1515 ? ?unocc ? 1.666143e-01 ? ?4.533842e+00 > ? ? ? ?Energy of MO: ? 1516 ? ?unocc ? 1.669490e-01 ? ?4.542950e+00 > ? ? ? ?Energy of MO: ? 1517 ? ?unocc ? 1.670734e-01 ? ?4.546334e+00 > ? ? ? ?Energy of MO: ? 1518 ? ?unocc ? 1.671679e-01 ? ?4.548908e+00 > ? ? ? ?Energy of MO: ? 1519 ? ?unocc ? 1.674164e-01 ? ?4.555668e+00 > ? ? ? ?Energy of MO: ? 1520 ? ?unocc ? 1.676230e-01 ? ?4.561291e+00 > ? ? ? ?Energy of MO: ? 1521 ? ?unocc ? 1.677026e-01 ? ?4.563456e+00 > ? ? ? ?Energy of MO: ? 1522 ? ?unocc ? 1.677827e-01 ? ?4.565637e+00 > ? ? ? ?Energy of MO: ? 1523 ? ?unocc ? 1.678814e-01 ? ?4.568323e+00 > ? ? ? ?Energy of MO: ? 1524 ? ?unocc ? 1.681258e-01 ? ?4.574972e+00 > ? ? ? ?Energy of MO: ? 1525 ? ?unocc ? 1.686716e-01 ? ?4.589825e+00 > ? ? ? ?Energy of MO: ? 1526 ? ?unocc ? 1.691451e-01 ? ?4.602709e+00 > ? ? ? ?Energy of MO: ? 1527 ? ?unocc ? 1.692930e-01 ? ?4.606733e+00 > ? ? ? ?Energy of MO: ? 1528 ? ?unocc ? 1.693594e-01 ? ?4.608540e+00 > ? ? ? ?Energy of MO: ? 1529 ? ?unocc ? 1.693851e-01 ? ?4.609241e+00 > ? ? ? ?Energy of MO: ? 1530 ? ?unocc ? 1.699577e-01 ? ?4.624821e+00 > ? ? ? ?Energy of MO: ? 1531 ? ?unocc ? 1.700383e-01 ? ?4.627014e+00 > ? ? ? ?Energy of MO: ? 1532 ? ?unocc ? 1.704177e-01 ? ?4.637340e+00 > ? ? ? ?Energy of MO: ? 1533 ? ?unocc ? 1.710463e-01 ? ?4.654443e+00 > ? ? ? ?Energy of MO: ? 1534 ? ?unocc ? 1.711172e-01 ? ?4.656373e+00 > ? ? ? ?Energy of MO: ? 1535 ? ?unocc ? 1.712556e-01 ? ?4.660139e+00 > ? ? ? ?Energy of MO: ? 1536 ? ?unocc ? 1.714087e-01 ? ?4.664305e+00 > ? ? ? ?Energy of MO: ? 1537 ? ?unocc ? 1.715553e-01 ? ?4.668293e+00 > ? ? ? ?Energy of MO: ? 1538 ? ?unocc ? 1.716856e-01 ? ?4.671841e+00 > ? ? ? ?Energy of MO: ? 1539 ? ?unocc ? 1.721799e-01 ? ?4.685291e+00 > ? ? ? ?Energy of MO: ? 1540 ? ?unocc ? 1.722482e-01 ? ?4.687151e+00 > ? ? ? ?Energy of MO: ? 1541 ? ?unocc ? 1.733095e-01 ? ?4.716030e+00 > ? ? ? ?Energy of MO: ? 1542 ? ?unocc ? 1.733649e-01 ? ?4.717536e+00 > ? ? ? ?Energy of MO: ? 1543 ? ?unocc ? 1.734927e-01 ? ?4.721014e+00 > ? ? ? ?Energy of MO: ? 1544 ? ?unocc ? 1.736795e-01 ? ?4.726099e+00 > ? ? ? ?Energy of MO: ? 1545 ? ?unocc ? 1.740795e-01 ? ?4.736982e+00 > ? ? ? ?Energy of MO: ? 1546 ? ?unocc ? 1.741256e-01 ? ?4.738237e+00 > ? ? ? ?Energy of MO: ? 1547 ? ?unocc ? 1.742039e-01 ? ?4.740367e+00 > ? ? ? ?Energy of MO: ? 1548 ? ?unocc ? 1.744223e-01 ? ?4.746309e+00 > ? ? ? ?Energy of MO: ? 1549 ? ?unocc ? 1.747077e-01 ? ?4.754076e+00 > ? ? ? ?Energy of MO: ? 1550 ? ?unocc ? 1.751854e-01 ? ?4.767074e+00 > ? ? ? ?Energy of MO: ? 1551 ? ?unocc ? 1.753121e-01 ? ?4.770523e+00 > ? ? ? ?Energy of MO: ? 1552 ? ?unocc ? 1.754095e-01 ? ?4.773173e+00 > ? ? ? ?Energy of MO: ? 1553 ? ?unocc ? 1.759494e-01 ? ?4.787866e+00 > ? ? ? ?Energy of MO: ? 1554 ? ?unocc ? 1.762775e-01 ? ?4.796795e+00 > ? ? ? ?Energy of MO: ? 1555 ? ?unocc ? 1.763902e-01 ? ?4.799859e+00 > ? ? ? ?Energy of MO: ? 1556 ? ?unocc ? 1.765776e-01 ? ?4.804959e+00 > ? ? ? ?Energy of MO: ? 1557 ? ?unocc ? 1.766051e-01 ? ?4.805707e+00 > ? ? ? ?Energy of MO: ? 1558 ? ?unocc ? 1.770503e-01 ? ?4.817822e+00 > ? ? ? ?Energy of MO: ? 1559 ? ?unocc ? 1.774902e-01 ? ?4.829792e+00 > ? ? ? ?Energy of MO: ? 1560 ? ?unocc ? 1.781360e-01 ? ?4.847367e+00 > ? ? ? ?Energy of MO: ? 1561 ? ?unocc ? 1.785276e-01 ? ?4.858022e+00 > ? ? ? ?Energy of MO: ? 1562 ? ?unocc ? 1.787047e-01 ? ?4.862842e+00 > ? ? ? ?Energy of MO: ? 1563 ? ?unocc ? 1.788342e-01 ? ?4.866366e+00 > ? ? ? ?Energy of MO: ? 1564 ? ?unocc ? 1.790823e-01 ? ?4.873117e+00 > ? ? ? ?Energy of MO: ? 1565 ? ?unocc ? 1.792800e-01 ? ?4.878495e+00 > ? ? ? ?Energy of MO: ? 1566 ? ?unocc ? 1.803198e-01 ? ?4.906790e+00 > ? ? ? ?Energy of MO: ? 1567 ? ?unocc ? 1.805740e-01 ? ?4.913708e+00 > ? ? ? ?Energy of MO: ? 1568 ? ?unocc ? 1.808914e-01 ? ?4.922344e+00 > ? ? ? ?Energy of MO: ? 1569 ? ?unocc ? 1.817592e-01 ? ?4.945959e+00 > ? ? ? ?Energy of MO: ? 1570 ? ?unocc ? 1.821456e-01 ? ?4.956473e+00 > ? ? ? ?Energy of MO: ? 1571 ? ?unocc ? 1.823987e-01 ? ?4.963360e+00 > ? ? ? ?Energy of MO: ? 1572 ? ?unocc ? 1.827399e-01 ? ?4.972647e+00 > ? ? ? ?Energy of MO: ? 1573 ? ?unocc ? 1.830675e-01 ? ?4.981560e+00 > ? ? ? ?Energy of MO: ? 1574 ? ?unocc ? 1.831041e-01 ? ?4.982556e+00 > ? ? ? ?Energy of MO: ? 1575 ? ?unocc ? 1.832326e-01 ? ?4.986052e+00 > ? ? ? ?Energy of MO: ? 1576 ? ?unocc ? 1.833438e-01 ? ?4.989080e+00 > ? ? ? ?Energy of MO: ? 1577 ? ?unocc ? 1.835023e-01 ? ?4.993391e+00 > ? ? ? ?Energy of MO: ? 1578 ? ?unocc ? 1.844187e-01 ? ?5.018330e+00 > ? ? ? ?Energy of MO: ? 1579 ? ?unocc ? 1.849677e-01 ? ?5.033267e+00 > ? ? ? ?Energy of MO: ? 1580 ? ?unocc ? 1.857031e-01 ? ?5.053280e+00 > ? ? ? ?Energy of MO: ? 1581 ? ?unocc ? 1.859250e-01 ? ?5.059317e+00 > ? ? ? ?Energy of MO: ? 1582 ? ?unocc ? 1.862687e-01 ? ?5.068669e+00 > ? ? ? ?Energy of MO: ? 1583 ? ?unocc ? 1.862858e-01 ? ?5.069136e+00 > ? ? ? ?Energy of MO: ? 1584 ? ?unocc ? 1.865756e-01 ? ?5.077020e+00 > ? ? ? ?Energy of MO: ? 1585 ? ?unocc ? 1.866066e-01 ? ?5.077863e+00 > ? ? ? ?Energy of MO: ? 1586 ? ?unocc ? 1.869688e-01 ? ?5.087720e+00 > ? ? ? ?Energy of MO: ? 1587 ? ?unocc ? 1.873465e-01 ? ?5.097998e+00 > ? ? ? ?Energy of MO: ? 1588 ? ?unocc ? 1.878398e-01 ? ?5.111422e+00 > ? ? ? ?Energy of MO: ? 1589 ? ?unocc ? 1.886335e-01 ? ?5.133019e+00 > ? ? ? ?Energy of MO: ? 1590 ? ?unocc ? 1.888535e-01 ? ?5.139008e+00 > ? ? ? ?Energy of MO: ? 1591 ? ?unocc ? 1.889828e-01 ? ?5.142525e+00 > ? ? ? ?Energy of MO: ? 1592 ? ?unocc ? 1.890285e-01 ? ?5.143768e+00 > ? ? ? ?Energy of MO: ? 1593 ? ?unocc ? 1.895142e-01 ? ?5.156985e+00 > ? ? ? ?Energy of MO: ? 1594 ? ?unocc ? 1.895892e-01 ? ?5.159027e+00 > ? ? ? ?Energy of MO: ? 1595 ? ?unocc ? 1.901571e-01 ? ?5.174479e+00 > ? ? ? ?Energy of MO: ? 1596 ? ?unocc ? 1.903110e-01 ? ?5.178668e+00 > ? ? ? ?Energy of MO: ? 1597 ? ?unocc ? 1.903770e-01 ? ?5.180464e+00 > ? ? ? ?Energy of MO: ? 1598 ? ?unocc ? 1.906291e-01 ? ?5.187323e+00 > ? ? ? ?Energy of MO: ? 1599 ? ?unocc ? 1.909072e-01 ? ?5.194890e+00 > ? ? ? ?Energy of MO: ? 1600 ? ?unocc ? 1.911249e-01 ? ?5.200815e+00 > ? ? ? ?Energy of MO: ? 1601 ? ?unocc ? 1.913209e-01 ? ?5.206149e+00 > ? ? ? ?Energy of MO: ? 1602 ? ?unocc ? 1.914729e-01 ? ?5.210284e+00 > ? ? ? ?Energy of MO: ? 1603 ? ?unocc ? 1.923061e-01 ? ?5.232957e+00 > ? ? ? ?Energy of MO: ? 1604 ? ?unocc ? 1.925555e-01 ? ?5.239743e+00 > ? ? ? ?Energy of MO: ? 1605 ? ?unocc ? 1.926304e-01 ? ?5.241782e+00 > ? ? ? ?Energy of MO: ? 1606 ? ?unocc ? 1.927783e-01 ? ?5.245807e+00 > ? ? ? ?Energy of MO: ? 1607 ? ?unocc ? 1.929393e-01 ? ?5.250187e+00 > ? ? ? ?Energy of MO: ? 1608 ? ?unocc ? 1.929746e-01 ? ?5.251149e+00 > ? ? ? ?Energy of MO: ? 1609 ? ?unocc ? 1.930327e-01 ? ?5.252730e+00 > ? ? ? ?Energy of MO: ? 1610 ? ?unocc ? 1.935233e-01 ? ?5.266079e+00 > ? ? ? ?Energy of MO: ? 1611 ? ?unocc ? 1.936371e-01 ? ?5.269177e+00 > ? ? ? ?Energy of MO: ? 1612 ? ?unocc ? 1.942592e-01 ? ?5.286105e+00 > ? ? ? ?Energy of MO: ? 1613 ? ?unocc ? 1.942858e-01 ? ?5.286829e+00 > ? ? ? ?Energy of MO: ? 1614 ? ?unocc ? 1.946034e-01 ? ?5.295472e+00 > ? ? ? ?Energy of MO: ? 1615 ? ?unocc ? 1.947029e-01 ? ?5.298179e+00 > ? ? ? ?Energy of MO: ? 1616 ? ?unocc ? 1.947269e-01 ? ?5.298832e+00 > ? ? ? ?Energy of MO: ? 1617 ? ?unocc ? 1.949861e-01 ? ?5.305883e+00 > ? ? ? ?Energy of MO: ? 1618 ? ?unocc ? 1.952740e-01 ? ?5.313718e+00 > ? ? ? ?Energy of MO: ? 1619 ? ?unocc ? 1.955759e-01 ? ?5.321934e+00 > ? ? ? ?Energy of MO: ? 1620 ? ?unocc ? 1.956034e-01 ? ?5.322683e+00 > ? ? ? ?Energy of MO: ? 1621 ? ?unocc ? 1.959588e-01 ? ?5.332352e+00 > ? ? ? ?Energy of MO: ? 1622 ? ?unocc ? 1.966898e-01 ? ?5.352244e+00 > ? ? ? ?Energy of MO: ? 1623 ? ?unocc ? 1.968184e-01 ? ?5.355743e+00 > ? ? ? ?Energy of MO: ? 1624 ? ?unocc ? 1.973099e-01 ? ?5.369118e+00 > ? ? ? ?Energy of MO: ? 1625 ? ?unocc ? 1.973891e-01 ? ?5.371275e+00 > ? ? ? ?Energy of MO: ? 1626 ? ?unocc ? 1.981393e-01 ? ?5.391688e+00 > ? ? ? ?Energy of MO: ? 1627 ? ?unocc ? 1.981729e-01 ? ?5.392603e+00 > ? ? ? ?Energy of MO: ? 1628 ? ?unocc ? 1.982158e-01 ? ?5.393769e+00 > ? ? ? ?Energy of MO: ? 1629 ? ?unocc ? 1.983521e-01 ? ?5.397478e+00 > ? ? ? ?Energy of MO: ? 1630 ? ?unocc ? 1.989051e-01 ? ?5.412527e+00 > ? ? ? ?Energy of MO: ? 1631 ? ?unocc ? 1.990447e-01 ? ?5.416325e+00 > ? ? ? ?Energy of MO: ? 1632 ? ?unocc ? 1.997192e-01 ? ?5.434679e+00 > ? ? ? ?Energy of MO: ? 1633 ? ?unocc ? 1.997279e-01 ? ?5.434916e+00 > ? ? ? ?Energy of MO: ? 1634 ? ?unocc ? 1.999362e-01 ? ?5.440586e+00 > ? ? ? ?Energy of MO: ? 1635 ? ?unocc ? 2.000143e-01 ? ?5.442710e+00 > ? ? ? ?Energy of MO: ? 1636 ? ?unocc ? 2.002230e-01 ? ?5.448388e+00 > ? ? ? ?Energy of MO: ? 1637 ? ?unocc ? 2.002608e-01 ? ?5.449418e+00 > ? ? ? ?Energy of MO: ? 1638 ? ?unocc ? 2.009970e-01 ? ?5.469451e+00 > ? ? ? ?Energy of MO: ? 1639 ? ?unocc ? 2.013439e-01 ? ?5.478889e+00 > ? ? ? ?Energy of MO: ? 1640 ? ?unocc ? 2.014600e-01 ? ?5.482049e+00 > ? ? ? ?Energy of MO: ? 1641 ? ?unocc ? 2.015393e-01 ? ?5.484208e+00 > ? ? ? ?Energy of MO: ? 1642 ? ?unocc ? 2.015534e-01 ? ?5.484590e+00 > ? ? ? ?Energy of MO: ? 1643 ? ?unocc ? 2.018006e-01 ? ?5.491317e+00 > ? ? ? ?Energy of MO: ? 1644 ? ?unocc ? 2.019813e-01 ? ?5.496236e+00 > ? ? ? ?Energy of MO: ? 1645 ? ?unocc ? 2.020150e-01 ? ?5.497151e+00 > ? ? ? ?Energy of MO: ? 1646 ? ?unocc ? 2.021026e-01 ? ?5.499534e+00 > ? ? ? ?Energy of MO: ? 1647 ? ?unocc ? 2.021666e-01 ? ?5.501278e+00 > ? ? ? ?Energy of MO: ? 1648 ? ?unocc ? 2.022616e-01 ? ?5.503863e+00 > ? ? ? ?Energy of MO: ? 1649 ? ?unocc ? 2.029375e-01 ? ?5.522255e+00 > ? ? ? ?Energy of MO: ? 1650 ? ?unocc ? 2.031565e-01 ? ?5.528215e+00 > ? ? ? ?Energy of MO: ? 1651 ? ?unocc ? 2.032610e-01 ? ?5.531057e+00 > ? ? ? ?Energy of MO: ? 1652 ? ?unocc ? 2.037095e-01 ? ?5.543262e+00 > ? ? ? ?Energy of MO: ? 1653 ? ?unocc ? 2.041989e-01 ? ?5.556578e+00 > ? ? ? ?Energy of MO: ? 1654 ? ?unocc ? 2.043073e-01 ? ?5.559530e+00 > ? ? ? ?Energy of MO: ? 1655 ? ?unocc ? 2.043298e-01 ? ?5.560141e+00 > ? ? ? ?Energy of MO: ? 1656 ? ?unocc ? 2.045782e-01 ? ?5.566902e+00 > ? ? ? ?Energy of MO: ? 1657 ? ?unocc ? 2.047044e-01 ? ?5.570335e+00 > ? ? ? ?Energy of MO: ? 1658 ? ?unocc ? 2.052488e-01 ? ?5.585149e+00 > ? ? ? ?Energy of MO: ? 1659 ? ?unocc ? 2.053322e-01 ? ?5.587419e+00 > ? ? ? ?Energy of MO: ? 1660 ? ?unocc ? 2.058091e-01 ? ?5.600397e+00 > ? ? ? ?Energy of MO: ? 1661 ? ?unocc ? 2.058689e-01 ? ?5.602023e+00 > ? ? ? ?Energy of MO: ? 1662 ? ?unocc ? 2.069538e-01 ? ?5.631544e+00 > ? ? ? ?Energy of MO: ? 1663 ? ?unocc ? 2.069896e-01 ? ?5.632520e+00 > ? ? ? ?Energy of MO: ? 1664 ? ?unocc ? 2.071544e-01 ? ?5.637003e+00 > ? ? ? ?Energy of MO: ? 1665 ? ?unocc ? 2.072324e-01 ? ?5.639127e+00 > ? ? ? ?Energy of MO: ? 1666 ? ?unocc ? 2.082913e-01 ? ?5.667940e+00 > ? ? ? ?Energy of MO: ? 1667 ? ?unocc ? 2.083051e-01 ? ?5.668317e+00 > ? ? ? ?Energy of MO: ? 1668 ? ?unocc ? 2.084563e-01 ? ?5.672430e+00 > ? ? ? ?Energy of MO: ? 1669 ? ?unocc ? 2.085010e-01 ? ?5.673646e+00 > ? ? ? ?Energy of MO: ? 1670 ? ?unocc ? 2.087028e-01 ? ?5.679139e+00 > ? ? ? ?Energy of MO: ? 1671 ? ?unocc ? 2.087932e-01 ? ?5.681597e+00 > ? ? ? ?Energy of MO: ? 1672 ? ?unocc ? 2.105621e-01 ? ?5.729731e+00 > ? ? ? ?Energy of MO: ? 1673 ? ?unocc ? 2.106087e-01 ? ?5.731000e+00 > ? ? ? ?Energy of MO: ? 1674 ? ?unocc ? 2.106466e-01 ? ?5.732030e+00 > ? ? ? ?Energy of MO: ? 1675 ? ?unocc ? 2.107295e-01 ? ?5.734288e+00 > ? ? ? ?Energy of MO: ? 1676 ? ?unocc ? 2.108923e-01 ? ?5.738718e+00 > ? ? ? ?Energy of MO: ? 1677 ? ?unocc ? 2.109977e-01 ? ?5.741585e+00 > ? ? ? ?Energy of MO: ? 1678 ? ?unocc ? 2.112202e-01 ? ?5.747641e+00 > ? ? ? ?Energy of MO: ? 1679 ? ?unocc ? 2.113909e-01 ? ?5.752286e+00 > ? ? ? ?Energy of MO: ? 1680 ? ?unocc ? 2.120235e-01 ? ?5.769500e+00 > ? ? ? ?Energy of MO: ? 1681 ? ?unocc ? 2.120602e-01 ? ?5.770499e+00 > ? ? ? ?Energy of MO: ? 1682 ? ?unocc ? 2.129663e-01 ? ?5.795154e+00 > ? ? ? ?Energy of MO: ? 1683 ? ?unocc ? 2.129853e-01 ? ?5.795670e+00 > ? ? ? ?Energy of MO: ? 1684 ? ?unocc ? 2.138532e-01 ? ?5.819289e+00 > ? ? ? ?Energy of MO: ? 1685 ? ?unocc ? 2.139085e-01 ? ?5.820794e+00 > ? ? ? ?Energy of MO: ? 1686 ? ?unocc ? 2.150265e-01 ? ?5.851216e+00 > ? ? ? ?Energy of MO: ? 1687 ? ?unocc ? 2.150401e-01 ? ?5.851586e+00 > ? ? ? ?Energy of MO: ? 1688 ? ?unocc ? 2.152459e-01 ? ?5.857185e+00 > ? ? ? ?Energy of MO: ? 1689 ? ?unocc ? 2.152758e-01 ? ?5.857999e+00 > ? ? ? ?Energy of MO: ? 1690 ? ?unocc ? 2.153696e-01 ? ?5.860552e+00 > ? ? ? ?Energy of MO: ? 1691 ? ?unocc ? 2.153829e-01 ? ?5.860913e+00 > ? ? ? ?Energy of MO: ? 1692 ? ?unocc ? 2.163886e-01 ? ?5.888281e+00 > ? ? ? ?Energy of MO: ? 1693 ? ?unocc ? 2.164587e-01 ? ?5.890187e+00 > ? ? ? ?Energy of MO: ? 1694 ? ?unocc ? 2.177175e-01 ? ?5.924442e+00 > ? ? ? ?Energy of MO: ? 1695 ? ?unocc ? 2.177888e-01 ? ?5.926382e+00 > ? ? ? ?Energy of MO: ? 1696 ? ?unocc ? 2.181423e-01 ? ?5.936001e+00 > ? ? ? ?Energy of MO: ? 1697 ? ?unocc ? 2.182776e-01 ? ?5.939683e+00 > ? ? ? ?Energy of MO: ? 1698 ? ?unocc ? 2.195269e-01 ? ?5.973678e+00 > ? ? ? ?Energy of MO: ? 1699 ? ?unocc ? 2.195850e-01 ? ?5.975258e+00 > ? ? ? ?Energy of MO: ? 1700 ? ?unocc ? 2.201637e-01 ? ?5.991006e+00 > ? ? ? ?Energy of MO: ? 1701 ? ?unocc ? 2.202324e-01 ? ?5.992877e+00 > ? ? ? ?Energy of MO: ? 1702 ? ?unocc ? 2.203377e-01 ? ?5.995741e+00 > ? ? ? ?Energy of MO: ? 1703 ? ?unocc ? 2.204135e-01 ? ?5.997804e+00 > ? ? ? ?Energy of MO: ? 1704 ? ?unocc ? 2.218638e-01 ? ?6.037270e+00 > ? ? ? ?Energy of MO: ? 1705 ? ?unocc ? 2.219498e-01 ? ?6.039610e+00 > ? ? ? ?Energy of MO: ? 1706 ? ?unocc ? 2.219701e-01 ? ?6.040163e+00 > ? ? ? ?Energy of MO: ? 1707 ? ?unocc ? 2.220349e-01 ? ?6.041924e+00 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Electronic energy(SCF): -1.862958e+03 ? -5.069407e+04 > ? ? ? ?Note that this electronic energy includs core-repulsions and vdW correction. > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Core repulsion energy: ?7.420862e+04 ? ?2.019336e+06 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Empirical van der Waals correction: ? ? -1.088162e+00 ? -2.961062e+01 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ?magnitude[a.u.] ?| ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Total Dipole moment(SCF): ? ? ? 2.249795e+02 ? ?1.050523e+00 ? ?-1.902842e-02 ? 2.249819e+02 ? ? ? ? ? ?5.718409e+02 ? ?2.670164e+00 ? ?-4.836544e-02 ? 5.718472e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Electronic Dipole moment(SCF): ?4.274824e+02 ? ?2.382534e+00 ? ?-2.026526e-02 ? 4.274891e+02 ? ? ? ? ? ?1.086552e+03 ? ?6.055800e+00 ? ?-5.150917e-02 ? 1.086569e+03 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Core Dipole moment: ? ? ? ? ? ? -2.025029e+02 ? -1.332011e+00 ? 1.236836e-03 ? ?2.025073e+02 ? ? ? ? ? ?-5.147112e+02 ? -3.385635e+00 ? 3.143725e-03 ? ?5.147224e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > ? ? ? ?Mulliken charge: ? ? ? ?0 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.051702e-02 > ? ? ? ?Mulliken charge: ? ? ? ?1 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.914356e-02 > ? ? ? ?Mulliken charge: ? ? ? ?2 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.273809e-02 > ? ? ? ?Mulliken charge: ? ? ? ?3 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.576384e-02 > ? ? ? ?Mulliken charge: ? ? ? ?4 ? ? ? C ? ? ? 4.000000e+00 ? ?-3.634102e-03 > ? ? ? ?Mulliken charge: ? ? ? ?5 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.328493e-02 > ? ? ? ?Mulliken charge: ? ? ? ?6 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.909034e-02 > ? ? ? ?Mulliken charge: ? ? ? ?7 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.275913e-02 > ? ? ? ?Mulliken charge: ? ? ? ?8 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.430976e-02 > ? ? ? ?Mulliken charge: ? ? ? ?9 ? ? ? C ? ? ? 4.000000e+00 ? ?-6.152462e-03 > ? ? ? ?Mulliken charge: ? ? ? ?10 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.317151e-02 > ? ? ? ?Mulliken charge: ? ? ? ?11 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.392401e-03 > ? ? ? ?Mulliken charge: ? ? ? ?12 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.172677e-03 > ? ? ? ?Mulliken charge: ? ? ? ?13 ? ? ?C ? ? ? 4.000000e+00 ? ?3.040580e-04 > ? ? ? ?Mulliken charge: ? ? ? ?14 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.897817e-03 > ? ? ? ?Mulliken charge: ? ? ? ?15 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.934829e-02 > ? ? ? ?Mulliken charge: ? ? ? ?16 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.271710e-02 > ? ? ? ?Mulliken charge: ? ? ? ?17 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.389640e-02 > ? ? ? ?Mulliken charge: ? ? ? ?18 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.755513e-03 > ? ? ? ?Mulliken charge: ? ? ? ?19 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.260064e-02 > ? ? ? ?Mulliken charge: ? ? ? ?20 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.341642e-03 > ? ? ? ?Mulliken charge: ? ? ? ?21 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.419213e-03 > ? ? ? ?Mulliken charge: ? ? ? ?22 ? ? ?C ? ? ? 4.000000e+00 ? ?5.423781e-04 > ? ? ? ?Mulliken charge: ? ? ? ?23 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.294987e-03 > ? ? ? ?Mulliken charge: ? ? ? ?24 ? ? ?C ? ? ? 4.000000e+00 ? ?5.557722e-03 > ? ? ? ?Mulliken charge: ? ? ? ?25 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.970694e-03 > ? ? ? ?Mulliken charge: ? ? ? ?26 ? ? ?C ? ? ? 4.000000e+00 ? ?2.964794e-03 > ? ? ? ?Mulliken charge: ? ? ? ?27 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.945120e-03 > ? ? ? ?Mulliken charge: ? ? ? ?28 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.188990e-02 > ? ? ? ?Mulliken charge: ? ? ? ?29 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.147524e-02 > ? ? ? ?Mulliken charge: ? ? ? ?30 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.508153e-02 > ? ? ? ?Mulliken charge: ? ? ? ?31 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.342244e-03 > ? ? ? ?Mulliken charge: ? ? ? ?32 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.406804e-02 > ? ? ? ?Mulliken charge: ? ? ? ?33 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.779500e-03 > ? ? ? ?Mulliken charge: ? ? ? ?34 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.847767e-03 > ? ? ? ?Mulliken charge: ? ? ? ?35 ? ? ?C ? ? ? 4.000000e+00 ? ?3.138063e-04 > ? ? ? ?Mulliken charge: ? ? ? ?36 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.921391e-03 > ? ? ? ?Mulliken charge: ? ? ? ?37 ? ? ?C ? ? ? 4.000000e+00 ? ?4.850107e-03 > ? ? ? ?Mulliken charge: ? ? ? ?38 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.921835e-03 > ? ? ? ?Mulliken charge: ? ? ? ?39 ? ? ?C ? ? ? 4.000000e+00 ? ?1.789169e-03 > ? ? ? ?Mulliken charge: ? ? ? ?40 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.547706e-03 > ? ? ? ?Mulliken charge: ? ? ? ?41 ? ? ?C ? ? ? 4.000000e+00 ? ?1.010933e-03 > ? ? ? ?Mulliken charge: ? ? ? ?42 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.197751e-03 > ? ? ? ?Mulliken charge: ? ? ? ?43 ? ? ?C ? ? ? 4.000000e+00 ? ?2.976507e-03 > ? ? ? ?Mulliken charge: ? ? ? ?44 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.754937e-03 > ? ? ? ?Mulliken charge: ? ? ? ?45 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.538221e-02 > ? ? ? ?Mulliken charge: ? ? ? ?46 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.475964e-02 > ? ? ? ?Mulliken charge: ? ? ? ?47 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.342404e-02 > ? ? ? ?Mulliken charge: ? ? ? ?48 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.686527e-03 > ? ? ? ?Mulliken charge: ? ? ? ?49 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.418110e-02 > ? ? ? ?Mulliken charge: ? ? ? ?50 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.704148e-03 > ? ? ? ?Mulliken charge: ? ? ? ?51 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.956283e-03 > ? ? ? ?Mulliken charge: ? ? ? ?52 ? ? ?C ? ? ? 4.000000e+00 ? ?2.650986e-04 > ? ? ? ?Mulliken charge: ? ? ? ?53 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.324230e-03 > ? ? ? ?Mulliken charge: ? ? ? ?54 ? ? ?C ? ? ? 4.000000e+00 ? ?6.621234e-03 > ? ? ? ?Mulliken charge: ? ? ? ?55 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.748128e-03 > ? ? ? ?Mulliken charge: ? ? ? ?56 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.894235e-04 > ? ? ? ?Mulliken charge: ? ? ? ?57 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.870414e-03 > ? ? ? ?Mulliken charge: ? ? ? ?58 ? ? ?C ? ? ? 4.000000e+00 ? ?8.025256e-04 > ? ? ? ?Mulliken charge: ? ? ? ?59 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.967365e-03 > ? ? ? ?Mulliken charge: ? ? ? ?60 ? ? ?C ? ? ? 4.000000e+00 ? ?2.821584e-03 > ? ? ? ?Mulliken charge: ? ? ? ?61 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.946762e-03 > ? ? ? ?Mulliken charge: ? ? ? ?62 ? ? ?C ? ? ? 4.000000e+00 ? ?2.138757e-03 > ? ? ? ?Mulliken charge: ? ? ? ?63 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.328719e-03 > ? ? ? ?Mulliken charge: ? ? ? ?64 ? ? ?C ? ? ? 4.000000e+00 ? ?1.031766e-03 > ? ? ? ?Mulliken charge: ? ? ? ?65 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.614246e-03 > ? ? ? ?Mulliken charge: ? ? ? ?66 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.712301e-03 > ? ? ? ?Mulliken charge: ? ? ? ?67 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.141278e-03 > ? ? ? ?Mulliken charge: ? ? ? ?68 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.769726e-03 > ? ? ? ?Mulliken charge: ? ? ? ?69 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.383567e-03 > ? ? ? ?Mulliken charge: ? ? ? ?70 ? ? ?C ? ? ? 4.000000e+00 ? ?3.648476e-03 > ? ? ? ?Mulliken charge: ? ? ? ?71 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.205252e-03 > ? ? ? ?Mulliken charge: ? ? ? ?72 ? ? ?C ? ? ? 4.000000e+00 ? ?4.751022e-03 > ? ? ? ?Mulliken charge: ? ? ? ?73 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.218787e-03 > ? ? ? ?Mulliken charge: ? ? ? ?74 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.339387e-03 > ? ? ? ?Mulliken charge: ? ? ? ?75 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.291724e-03 > ? ? ? ?Mulliken charge: ? ? ? ?76 ? ? ?C ? ? ? 4.000000e+00 ? ?7.076429e-03 > ? ? ? ?Mulliken charge: ? ? ? ?77 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.869657e-03 > ? ? ? ?Mulliken charge: ? ? ? ?78 ? ? ?C ? ? ? 4.000000e+00 ? ?5.725212e-04 > ? ? ? ?Mulliken charge: ? ? ? ?79 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.485605e-03 > ? ? ? ?Mulliken charge: ? ? ? ?80 ? ? ?C ? ? ? 4.000000e+00 ? ?1.109858e-03 > ? ? ? ?Mulliken charge: ? ? ? ?81 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.564275e-03 > ? ? ? ?Mulliken charge: ? ? ? ?82 ? ? ?C ? ? ? 4.000000e+00 ? ?5.690762e-04 > ? ? ? ?Mulliken charge: ? ? ? ?83 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.583107e-03 > ? ? ? ?Mulliken charge: ? ? ? ?84 ? ? ?C ? ? ? 4.000000e+00 ? ?1.541776e-03 > ? ? ? ?Mulliken charge: ? ? ? ?85 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.883051e-03 > ? ? ? ?Mulliken charge: ? ? ? ?86 ? ? ?C ? ? ? 4.000000e+00 ? ?1.510786e-03 > ? ? ? ?Mulliken charge: ? ? ? ?87 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.943453e-03 > ? ? ? ?Mulliken charge: ? ? ? ?88 ? ? ?C ? ? ? 4.000000e+00 ? ?5.101170e-03 > ? ? ? ?Mulliken charge: ? ? ? ?89 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.846235e-03 > ? ? ? ?Mulliken charge: ? ? ? ?90 ? ? ?C ? ? ? 4.000000e+00 ? ?4.587787e-03 > ? ? ? ?Mulliken charge: ? ? ? ?91 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.211731e-03 > ? ? ? ?Mulliken charge: ? ? ? ?92 ? ? ?C ? ? ? 4.000000e+00 ? ?9.747260e-04 > ? ? ? ?Mulliken charge: ? ? ? ?93 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.743323e-03 > ? ? ? ?Mulliken charge: ? ? ? ?94 ? ? ?C ? ? ? 4.000000e+00 ? ?1.464826e-03 > ? ? ? ?Mulliken charge: ? ? ? ?95 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.771860e-03 > ? ? ? ?Mulliken charge: ? ? ? ?96 ? ? ?C ? ? ? 4.000000e+00 ? ?3.489743e-03 > ? ? ? ?Mulliken charge: ? ? ? ?97 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.230447e-03 > ? ? ? ?Mulliken charge: ? ? ? ?98 ? ? ?C ? ? ? 4.000000e+00 ? ?4.101559e-03 > ? ? ? ?Mulliken charge: ? ? ? ?99 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.702691e-03 > ? ? ? ?Mulliken charge: ? ? ? ?100 ? ? C ? ? ? 4.000000e+00 ? ?2.680972e-03 > ? ? ? ?Mulliken charge: ? ? ? ?101 ? ? C ? ? ? 4.000000e+00 ? ?2.808778e-03 > ? ? ? ?Mulliken charge: ? ? ? ?102 ? ? C ? ? ? 4.000000e+00 ? ?-1.400250e-03 > ? ? ? ?Mulliken charge: ? ? ? ?103 ? ? C ? ? ? 4.000000e+00 ? ?-3.552831e-03 > ? ? ? ?Mulliken charge: ? ? ? ?104 ? ? C ? ? ? 4.000000e+00 ? ?7.135418e-04 > ? ? ? ?Mulliken charge: ? ? ? ?105 ? ? C ? ? ? 4.000000e+00 ? ?-2.401838e-03 > ? ? ? ?Mulliken charge: ? ? ? ?106 ? ? C ? ? ? 4.000000e+00 ? ?3.170000e-04 > ? ? ? ?Mulliken charge: ? ? ? ?107 ? ? C ? ? ? 4.000000e+00 ? ?-1.798387e-03 > ? ? ? ?Mulliken charge: ? ? ? ?108 ? ? C ? ? ? 4.000000e+00 ? ?5.321900e-04 > ? ? ? ?Mulliken charge: ? ? ? ?109 ? ? C ? ? ? 4.000000e+00 ? ?-1.134075e-03 > ? ? ? ?Mulliken charge: ? ? ? ?110 ? ? C ? ? ? 4.000000e+00 ? ?1.135777e-03 > ? ? ? ?Mulliken charge: ? ? ? ?111 ? ? C ? ? ? 4.000000e+00 ? ?-3.599853e-03 > ? ? ? ?Mulliken charge: ? ? ? ?112 ? ? C ? ? ? 4.000000e+00 ? ?2.742136e-03 > ? ? ? ?Mulliken charge: ? ? ? ?113 ? ? C ? ? ? 4.000000e+00 ? ?-2.693633e-03 > ? ? ? ?Mulliken charge: ? ? ? ?114 ? ? C ? ? ? 4.000000e+00 ? ?2.633576e-03 > ? ? ? ?Mulliken charge: ? ? ? ?115 ? ? C ? ? ? 4.000000e+00 ? ?-3.091949e-03 > ? ? ? ?Mulliken charge: ? ? ? ?116 ? ? C ? ? ? 4.000000e+00 ? ?3.442433e-04 > ? ? ? ?Mulliken charge: ? ? ? ?117 ? ? C ? ? ? 4.000000e+00 ? ?-4.592176e-03 > ? ? ? ?Mulliken charge: ? ? ? ?118 ? ? C ? ? ? 4.000000e+00 ? ?7.156807e-05 > ? ? ? ?Mulliken charge: ? ? ? ?119 ? ? C ? ? ? 4.000000e+00 ? ?-1.276294e-03 > ? ? ? ?Mulliken charge: ? ? ? ?120 ? ? C ? ? ? 4.000000e+00 ? ?8.433817e-03 > ? ? ? ?Mulliken charge: ? ? ? ?121 ? ? C ? ? ? 4.000000e+00 ? ?-3.219388e-03 > ? ? ? ?Mulliken charge: ? ? ? ?122 ? ? C ? ? ? 4.000000e+00 ? ?2.834139e-03 > ? ? ? ?Mulliken charge: ? ? ? ?123 ? ? C ? ? ? 4.000000e+00 ? ?-5.767485e-04 > ? ? ? ?Mulliken charge: ? ? ? ?124 ? ? C ? ? ? 4.000000e+00 ? ?-1.440435e-03 > ? ? ? ?Mulliken charge: ? ? ? ?125 ? ? C ? ? ? 4.000000e+00 ? ?5.388732e-04 > ? ? ? ?Mulliken charge: ? ? ? ?126 ? ? C ? ? ? 4.000000e+00 ? ?3.057135e-04 > ? ? ? ?Mulliken charge: ? ? ? ?127 ? ? C ? ? ? 4.000000e+00 ? ?-2.200753e-03 > ? ? ? ?Mulliken charge: ? ? ? ?128 ? ? C ? ? ? 4.000000e+00 ? ?-5.046014e-04 > ? ? ? ?Mulliken charge: ? ? ? ?129 ? ? C ? ? ? 4.000000e+00 ? ?-1.243899e-03 > ? ? ? ?Mulliken charge: ? ? ? ?130 ? ? C ? ? ? 4.000000e+00 ? ?-1.143618e-04 > ? ? ? ?Mulliken charge: ? ? ? ?131 ? ? C ? ? ? 4.000000e+00 ? ?-7.320631e-04 > ? ? ? ?Mulliken charge: ? ? ? ?132 ? ? C ? ? ? 4.000000e+00 ? ?2.567848e-03 > ? ? ? ?Mulliken charge: ? ? ? ?133 ? ? C ? ? ? 4.000000e+00 ? ?-3.326781e-03 > ? ? ? ?Mulliken charge: ? ? ? ?134 ? ? C ? ? ? 4.000000e+00 ? ?1.063344e-03 > ? ? ? ?Mulliken charge: ? ? ? ?135 ? ? C ? ? ? 4.000000e+00 ? ?-2.772176e-03 > ? ? ? ?Mulliken charge: ? ? ? ?136 ? ? C ? ? ? 4.000000e+00 ? ?1.168190e-03 > ? ? ? ?Mulliken charge: ? ? ? ?137 ? ? C ? ? ? 4.000000e+00 ? ?-2.007964e-03 > ? ? ? ?Mulliken charge: ? ? ? ?138 ? ? C ? ? ? 4.000000e+00 ? ?1.291295e-03 > ? ? ? ?Mulliken charge: ? ? ? ?139 ? ? C ? ? ? 4.000000e+00 ? ?-2.394600e-03 > ? ? ? ?Mulliken charge: ? ? ? ?140 ? ? C ? ? ? 4.000000e+00 ? ?4.477494e-04 > ? ? ? ?Mulliken charge: ? ? ? ?141 ? ? C ? ? ? 4.000000e+00 ? ?-3.043092e-03 > ? ? ? ?Mulliken charge: ? ? ? ?142 ? ? C ? ? ? 4.000000e+00 ? ?-1.896674e-04 > ? ? ? ?Mulliken charge: ? ? ? ?143 ? ? C ? ? ? 4.000000e+00 ? ?-3.298030e-03 > ? ? ? ?Mulliken charge: ? ? ? ?144 ? ? C ? ? ? 4.000000e+00 ? ?3.112899e-03 > ? ? ? ?Mulliken charge: ? ? ? ?145 ? ? C ? ? ? 4.000000e+00 ? ?3.588445e-03 > ? ? ? ?Mulliken charge: ? ? ? ?146 ? ? C ? ? ? 4.000000e+00 ? ?7.448156e-04 > ? ? ? ?Mulliken charge: ? ? ? ?147 ? ? C ? ? ? 4.000000e+00 ? ?4.008933e-03 > ? ? ? ?Mulliken charge: ? ? ? ?148 ? ? C ? ? ? 4.000000e+00 ? ?-1.300199e-03 > ? ? ? ?Mulliken charge: ? ? ? ?149 ? ? C ? ? ? 4.000000e+00 ? ?-1.209595e-03 > ? ? ? ?Mulliken charge: ? ? ? ?150 ? ? C ? ? ? 4.000000e+00 ? ?-1.878194e-03 > ? ? ? ?Mulliken charge: ? ? ? ?151 ? ? C ? ? ? 4.000000e+00 ? ?-1.146768e-03 > ? ? ? ?Mulliken charge: ? ? ? ?152 ? ? C ? ? ? 4.000000e+00 ? ?-1.119400e-03 > ? ? ? ?Mulliken charge: ? ? ? ?153 ? ? C ? ? ? 4.000000e+00 ? ?-8.239106e-04 > ? ? ? ?Mulliken charge: ? ? ? ?154 ? ? C ? ? ? 4.000000e+00 ? ?1.530454e-03 > ? ? ? ?Mulliken charge: ? ? ? ?155 ? ? C ? ? ? 4.000000e+00 ? ?-1.855421e-03 > ? ? ? ?Mulliken charge: ? ? ? ?156 ? ? C ? ? ? 4.000000e+00 ? ?1.573775e-03 > ? ? ? ?Mulliken charge: ? ? ? ?157 ? ? C ? ? ? 4.000000e+00 ? ?-1.894691e-03 > ? ? ? ?Mulliken charge: ? ? ? ?158 ? ? C ? ? ? 4.000000e+00 ? ?7.533100e-04 > ? ? ? ?Mulliken charge: ? ? ? ?159 ? ? C ? ? ? 4.000000e+00 ? ?-1.967891e-03 > ? ? ? ?Mulliken charge: ? ? ? ?160 ? ? C ? ? ? 4.000000e+00 ? ?5.230532e-04 > ? ? ? ?Mulliken charge: ? ? ? ?161 ? ? C ? ? ? 4.000000e+00 ? ?-1.563218e-03 > ? ? ? ?Mulliken charge: ? ? ? ?162 ? ? C ? ? ? 4.000000e+00 ? ?4.725169e-04 > ? ? ? ?Mulliken charge: ? ? ? ?163 ? ? C ? ? ? 4.000000e+00 ? ?-1.318805e-03 > ? ? ? ?Mulliken charge: ? ? ? ?164 ? ? C ? ? ? 4.000000e+00 ? ?-1.532574e-03 > ? ? ? ?Mulliken charge: ? ? ? ?165 ? ? C ? ? ? 4.000000e+00 ? ?-1.535491e-03 > ? ? ? ?Mulliken charge: ? ? ? ?166 ? ? C ? ? ? 4.000000e+00 ? ?1.501813e-03 > ? ? ? ?Mulliken charge: ? ? ? ?167 ? ? C ? ? ? 4.000000e+00 ? ?-2.404337e-03 > ? ? ? ?Mulliken charge: ? ? ? ?168 ? ? C ? ? ? 4.000000e+00 ? ?-6.670106e-04 > ? ? ? ?Mulliken charge: ? ? ? ?169 ? ? C ? ? ? 4.000000e+00 ? ?2.521904e-03 > ? ? ? ?Mulliken charge: ? ? ? ?170 ? ? C ? ? ? 4.000000e+00 ? ?-1.458464e-03 > ? ? ? ?Mulliken charge: ? ? ? ?171 ? ? C ? ? ? 4.000000e+00 ? ?2.702258e-03 > ? ? ? ?Mulliken charge: ? ? ? ?172 ? ? C ? ? ? 4.000000e+00 ? ?2.811072e-03 > ? ? ? ?Mulliken charge: ? ? ? ?173 ? ? C ? ? ? 4.000000e+00 ? ?-9.578249e-04 > ? ? ? ?Mulliken charge: ? ? ? ?174 ? ? C ? ? ? 4.000000e+00 ? ?-2.648367e-03 > ? ? ? ?Mulliken charge: ? ? ? ?175 ? ? C ? ? ? 4.000000e+00 ? ?-3.660577e-04 > ? ? ? ?Mulliken charge: ? ? ? ?176 ? ? C ? ? ? 4.000000e+00 ? ?6.962064e-04 > ? ? ? ?Mulliken charge: ? ? ? ?177 ? ? C ? ? ? 4.000000e+00 ? ?-1.738530e-03 > ? ? ? ?Mulliken charge: ? ? ? ?178 ? ? C ? ? ? 4.000000e+00 ? ?5.446219e-04 > ? ? ? ?Mulliken charge: ? ? ? ?179 ? ? C ? ? ? 4.000000e+00 ? ?-1.227017e-03 > ? ? ? ?Mulliken charge: ? ? ? ?180 ? ? C ? ? ? 4.000000e+00 ? ?5.165237e-04 > ? ? ? ?Mulliken charge: ? ? ? ?181 ? ? C ? ? ? 4.000000e+00 ? ?-9.225773e-04 > ? ? ? ?Mulliken charge: ? ? ? ?182 ? ? C ? ? ? 4.000000e+00 ? ?1.346013e-04 > ? ? ? ?Mulliken charge: ? ? ? ?183 ? ? C ? ? ? 4.000000e+00 ? ?-9.034083e-04 > ? ? ? ?Mulliken charge: ? ? ? ?184 ? ? C ? ? ? 4.000000e+00 ? ?-3.019244e-04 > ? ? ? ?Mulliken charge: ? ? ? ?185 ? ? C ? ? ? 4.000000e+00 ? ?-7.042737e-04 > ? ? ? ?Mulliken charge: ? ? ? ?186 ? ? C ? ? ? 4.000000e+00 ? ?-7.381234e-04 > ? ? ? ?Mulliken charge: ? ? ? ?187 ? ? C ? ? ? 4.000000e+00 ? ?-4.622141e-04 > ? ? ? ?Mulliken charge: ? ? ? ?188 ? ? C ? ? ? 4.000000e+00 ? ?-2.138923e-03 > ? ? ? ?Mulliken charge: ? ? ? ?189 ? ? C ? ? ? 4.000000e+00 ? ?-2.158447e-03 > ? ? ? ?Mulliken charge: ? ? ? ?190 ? ? C ? ? ? 4.000000e+00 ? ?-3.476725e-04 > ? ? ? ?Mulliken charge: ? ? ? ?191 ? ? C ? ? ? 4.000000e+00 ? ?4.736581e-03 > ? ? ? ?Mulliken charge: ? ? ? ?192 ? ? C ? ? ? 4.000000e+00 ? ?-5.438412e-04 > ? ? ? ?Mulliken charge: ? ? ? ?193 ? ? C ? ? ? 4.000000e+00 ? ?8.269954e-04 > ? ? ? ?Mulliken charge: ? ? ? ?194 ? ? C ? ? ? 4.000000e+00 ? ?9.754353e-04 > ? ? ? ?Mulliken charge: ? ? ? ?195 ? ? C ? ? ? 4.000000e+00 ? ?-6.085234e-04 > ? ? ? ?Mulliken charge: ? ? ? ?196 ? ? C ? ? ? 4.000000e+00 ? ?-2.841540e-03 > ? ? ? ?Mulliken charge: ? ? ? ?197 ? ? C ? ? ? 4.000000e+00 ? ?4.350290e-03 > ? ? ? ?Mulliken charge: ? ? ? ?198 ? ? C ? ? ? 4.000000e+00 ? ?3.499348e-04 > ? ? ? ?Mulliken charge: ? ? ? ?199 ? ? C ? ? ? 4.000000e+00 ? ?3.591612e-03 > ? ? ? ?Mulliken charge: ? ? ? ?200 ? ? C ? ? ? 4.000000e+00 ? ?-1.861327e-03 > ? ? ? ?Mulliken charge: ? ? ? ?201 ? ? C ? ? ? 4.000000e+00 ? ?-1.309877e-02 > ? ? ? ?Mulliken charge: ? ? ? ?202 ? ? C ? ? ? 4.000000e+00 ? ?4.663966e-04 > ? ? ? ?Mulliken charge: ? ? ? ?203 ? ? C ? ? ? 4.000000e+00 ? ?-8.734983e-04 > ? ? ? ?Mulliken charge: ? ? ? ?204 ? ? C ? ? ? 4.000000e+00 ? ?7.190839e-05 > ? ? ? ?Mulliken charge: ? ? ? ?205 ? ? C ? ? ? 4.000000e+00 ? ?-7.564647e-04 > ? ? ? ?Mulliken charge: ? ? ? ?206 ? ? C ? ? ? 4.000000e+00 ? ?-1.955175e-04 > ? ? ? ?Mulliken charge: ? ? ? ?207 ? ? C ? ? ? 4.000000e+00 ? ?-5.261957e-04 > ? ? ? ?Mulliken charge: ? ? ? ?208 ? ? C ? ? ? 4.000000e+00 ? ?-4.357444e-04 > ? ? ? ?Mulliken charge: ? ? ? ?209 ? ? C ? ? ? 4.000000e+00 ? ?-1.697123e-04 > ? ? ? ?Mulliken charge: ? ? ? ?210 ? ? C ? ? ? 4.000000e+00 ? ?-7.387150e-04 > ? ? ? ?Mulliken charge: ? ? ? ?211 ? ? C ? ? ? 4.000000e+00 ? ?1.137315e-04 > ? ? ? ?Mulliken charge: ? ? ? ?212 ? ? C ? ? ? 4.000000e+00 ? ?-1.126784e-03 > ? ? ? ?Mulliken charge: ? ? ? ?213 ? ? C ? ? ? 4.000000e+00 ? ?4.713754e-04 > ? ? ? ?Mulliken charge: ? ? ? ?214 ? ? C ? ? ? 4.000000e+00 ? ?-2.117275e-03 > ? ? ? ?Mulliken charge: ? ? ? ?215 ? ? C ? ? ? 4.000000e+00 ? ?-1.644779e-04 > ? ? ? ?Mulliken charge: ? ? ? ?216 ? ? C ? ? ? 4.000000e+00 ? ?-2.399467e-03 > ? ? ? ?Mulliken charge: ? ? ? ?217 ? ? C ? ? ? 4.000000e+00 ? ?-1.452301e-03 > ? ? ? ?Mulliken charge: ? ? ? ?218 ? ? C ? ? ? 4.000000e+00 ? ?-2.527116e-03 > ? ? ? ?Mulliken charge: ? ? ? ?219 ? ? C ? ? ? 4.000000e+00 ? ?2.528949e-03 > ? ? ? ?Mulliken charge: ? ? ? ?220 ? ? C ? ? ? 4.000000e+00 ? ?2.971901e-03 > ? ? ? ?Mulliken charge: ? ? ? ?221 ? ? C ? ? ? 4.000000e+00 ? ?8.732307e-04 > ? ? ? ?Mulliken charge: ? ? ? ?222 ? ? C ? ? ? 4.000000e+00 ? ?-1.853934e-03 > ? ? ? ?Mulliken charge: ? ? ? ?223 ? ? C ? ? ? 4.000000e+00 ? ?1.915249e-03 > ? ? ? ?Mulliken charge: ? ? ? ?224 ? ? C ? ? ? 4.000000e+00 ? ?-4.806800e-03 > ? ? ? ?Mulliken charge: ? ? ? ?225 ? ? C ? ? ? 4.000000e+00 ? ?-1.414885e-03 > ? ? ? ?Mulliken charge: ? ? ? ?226 ? ? C ? ? ? 4.000000e+00 ? ?-3.158394e-03 > ? ? ? ?Mulliken charge: ? ? ? ?227 ? ? C ? ? ? 4.000000e+00 ? ?3.967849e-03 > ? ? ? ?Mulliken charge: ? ? ? ?228 ? ? C ? ? ? 4.000000e+00 ? ?-6.564453e-03 > ? ? ? ?Mulliken charge: ? ? ? ?229 ? ? C ? ? ? 4.000000e+00 ? ?-5.294228e-03 > ? ? ? ?Mulliken charge: ? ? ? ?230 ? ? C ? ? ? 4.000000e+00 ? ?-3.523526e-02 > ? ? ? ?Mulliken charge: ? ? ? ?231 ? ? C ? ? ? 4.000000e+00 ? ?-2.794161e-04 > ? ? ? ?Mulliken charge: ? ? ? ?232 ? ? C ? ? ? 4.000000e+00 ? ?-4.361841e-04 > ? ? ? ?Mulliken charge: ? ? ? ?233 ? ? C ? ? ? 4.000000e+00 ? ?-5.715269e-04 > ? ? ? ?Mulliken charge: ? ? ? ?234 ? ? C ? ? ? 4.000000e+00 ? ?-1.597650e-04 > ? ? ? ?Mulliken charge: ? ? ? ?235 ? ? C ? ? ? 4.000000e+00 ? ?-7.438910e-04 > ? ? ? ?Mulliken charge: ? ? ? ?236 ? ? C ? ? ? 4.000000e+00 ? ?1.505301e-04 > ? ? ? ?Mulliken charge: ? ? ? ?237 ? ? C ? ? ? 4.000000e+00 ? ?-8.675583e-04 > ? ? ? ?Mulliken charge: ? ? ? ?238 ? ? C ? ? ? 4.000000e+00 ? ?4.475992e-04 > ? ? ? ?Mulliken charge: ? ? ? ?239 ? ? C ? ? ? 4.000000e+00 ? ?-1.318849e-03 > ? ? ? ?Mulliken charge: ? ? ? ?240 ? ? C ? ? ? 4.000000e+00 ? ?4.437643e-04 > ? ? ? ?Mulliken charge: ? ? ? ?241 ? ? C ? ? ? 4.000000e+00 ? ?-1.866306e-03 > ? ? ? ?Mulliken charge: ? ? ? ?242 ? ? C ? ? ? 4.000000e+00 ? ?8.089425e-04 > ? ? ? ?Mulliken charge: ? ? ? ?243 ? ? C ? ? ? 4.000000e+00 ? ?-1.990057e-03 > ? ? ? ?Mulliken charge: ? ? ? ?244 ? ? C ? ? ? 4.000000e+00 ? ?1.510327e-03 > ? ? ? ?Mulliken charge: ? ? ? ?245 ? ? C ? ? ? 4.000000e+00 ? ?-2.607364e-03 > ? ? ? ?Mulliken charge: ? ? ? ?246 ? ? C ? ? ? 4.000000e+00 ? ?-3.358762e-04 > ? ? ? ?Mulliken charge: ? ? ? ?247 ? ? C ? ? ? 4.000000e+00 ? ?-3.074736e-03 > ? ? ? ?Mulliken charge: ? ? ? ?248 ? ? C ? ? ? 4.000000e+00 ? ?1.573990e-03 > ? ? ? ?Mulliken charge: ? ? ? ?249 ? ? C ? ? ? 4.000000e+00 ? ?-3.417151e-03 > ? ? ? ?Mulliken charge: ? ? ? ?250 ? ? C ? ? ? 4.000000e+00 ? ?1.287262e-03 > ? ? ? ?Mulliken charge: ? ? ? ?251 ? ? C ? ? ? 4.000000e+00 ? ?-4.968825e-03 > ? ? ? ?Mulliken charge: ? ? ? ?252 ? ? C ? ? ? 4.000000e+00 ? ?3.509235e-03 > ? ? ? ?Mulliken charge: ? ? ? ?253 ? ? C ? ? ? 4.000000e+00 ? ?-4.225662e-03 > ? ? ? ?Mulliken charge: ? ? ? ?254 ? ? C ? ? ? 4.000000e+00 ? ?-6.273996e-03 > ? ? ? ?Mulliken charge: ? ? ? ?255 ? ? C ? ? ? 4.000000e+00 ? ?-1.284874e-02 > ? ? ? ?Mulliken charge: ? ? ? ?256 ? ? C ? ? ? 4.000000e+00 ? ?-6.517315e-02 > ? ? ? ?Mulliken charge: ? ? ? ?257 ? ? C ? ? ? 4.000000e+00 ? ?-7.963972e-04 > ? ? ? ?Mulliken charge: ? ? ? ?258 ? ? C ? ? ? 4.000000e+00 ? ?1.438028e-04 > ? ? ? ?Mulliken charge: ? ? ? ?259 ? ? C ? ? ? 4.000000e+00 ? ?-9.569840e-04 > ? ? ? ?Mulliken charge: ? ? ? ?260 ? ? C ? ? ? 4.000000e+00 ? ?3.868308e-04 > ? ? ? ?Mulliken charge: ? ? ? ?261 ? ? C ? ? ? 4.000000e+00 ? ?-1.411400e-03 > ? ? ? ?Mulliken charge: ? ? ? ?262 ? ? C ? ? ? 4.000000e+00 ? ?3.594718e-04 > ? ? ? ?Mulliken charge: ? ? ? ?263 ? ? C ? ? ? 4.000000e+00 ? ?-1.734372e-03 > ? ? ? ?Mulliken charge: ? ? ? ?264 ? ? C ? ? ? 4.000000e+00 ? ?8.960943e-04 > ? ? ? ?Mulliken charge: ? ? ? ?265 ? ? C ? ? ? 4.000000e+00 ? ?-1.670960e-03 > ? ? ? ?Mulliken charge: ? ? ? ?266 ? ? C ? ? ? 4.000000e+00 ? ?1.576527e-03 > ? ? ? ?Mulliken charge: ? ? ? ?267 ? ? C ? ? ? 4.000000e+00 ? ?-1.955173e-03 > ? ? ? ?Mulliken charge: ? ? ? ?268 ? ? C ? ? ? 4.000000e+00 ? ?1.023461e-03 > ? ? ? ?Mulliken charge: ? ? ? ?269 ? ? C ? ? ? 4.000000e+00 ? ?-2.964122e-03 > ? ? ? ?Mulliken charge: ? ? ? ?270 ? ? C ? ? ? 4.000000e+00 ? ?1.064256e-03 > ? ? ? ?Mulliken charge: ? ? ? ?271 ? ? C ? ? ? 4.000000e+00 ? ?-3.490310e-03 > ? ? ? ?Mulliken charge: ? ? ? ?272 ? ? C ? ? ? 4.000000e+00 ? ?2.456940e-03 > ? ? ? ?Mulliken charge: ? ? ? ?273 ? ? C ? ? ? 4.000000e+00 ? ?-3.847753e-03 > ? ? ? ?Mulliken charge: ? ? ? ?274 ? ? C ? ? ? 4.000000e+00 ? ?5.761665e-04 > ? ? ? ?Mulliken charge: ? ? ? ?275 ? ? C ? ? ? 4.000000e+00 ? ?-2.739503e-03 > ? ? ? ?Mulliken charge: ? ? ? ?276 ? ? C ? ? ? 4.000000e+00 ? ?3.413683e-03 > ? ? ? ?Mulliken charge: ? ? ? ?277 ? ? C ? ? ? 4.000000e+00 ? ?-1.394758e-02 > ? ? ? ?Mulliken charge: ? ? ? ?278 ? ? C ? ? ? 4.000000e+00 ? ?-7.082907e-03 > ? ? ? ?Mulliken charge: ? ? ? ?279 ? ? C ? ? ? 4.000000e+00 ? ?-9.194610e-02 > ? ? ? ?Mulliken charge: ? ? ? ?280 ? ? C ? ? ? 4.000000e+00 ? ?-1.775678e-03 > ? ? ? ?Mulliken charge: ? ? ? ?281 ? ? C ? ? ? 4.000000e+00 ? ?1.410848e-04 > ? ? ? ?Mulliken charge: ? ? ? ?282 ? ? C ? ? ? 4.000000e+00 ? ?-1.924211e-03 > ? ? ? ?Mulliken charge: ? ? ? ?283 ? ? C ? ? ? 4.000000e+00 ? ?7.684671e-04 > ? ? ? ?Mulliken charge: ? ? ? ?284 ? ? C ? ? ? 4.000000e+00 ? ?-1.522969e-03 > ? ? ? ?Mulliken charge: ? ? ? ?285 ? ? C ? ? ? 4.000000e+00 ? ?1.312158e-03 > ? ? ? ?Mulliken charge: ? ? ? ?286 ? ? C ? ? ? 4.000000e+00 ? ?-1.932516e-03 > ? ? ? ?Mulliken charge: ? ? ? ?287 ? ? C ? ? ? 4.000000e+00 ? ?7.431454e-04 > ? ? ? ?Mulliken charge: ? ? ? ?288 ? ? C ? ? ? 4.000000e+00 ? ?-2.843927e-03 > ? ? ? ?Mulliken charge: ? ? ? ?289 ? ? C ? ? ? 4.000000e+00 ? ?1.213064e-03 > ? ? ? ?Mulliken charge: ? ? ? ?290 ? ? C ? ? ? 4.000000e+00 ? ?-3.010604e-03 > ? ? ? ?Mulliken charge: ? ? ? ?291 ? ? C ? ? ? 4.000000e+00 ? ?2.916663e-03 > ? ? ? ?Mulliken charge: ? ? ? ?292 ? ? C ? ? ? 4.000000e+00 ? ?-2.582564e-03 > ? ? ? ?Mulliken charge: ? ? ? ?293 ? ? C ? ? ? 4.000000e+00 ? ?2.021352e-03 > ? ? ? ?Mulliken charge: ? ? ? ?294 ? ? C ? ? ? 4.000000e+00 ? ?-4.721751e-03 > ? ? ? ?Mulliken charge: ? ? ? ?295 ? ? C ? ? ? 4.000000e+00 ? ?4.924136e-03 > ? ? ? ?Mulliken charge: ? ? ? ?296 ? ? C ? ? ? 4.000000e+00 ? ?-5.091661e-03 > ? ? ? ?Mulliken charge: ? ? ? ?297 ? ? C ? ? ? 4.000000e+00 ? ?-7.746839e-03 > ? ? ? ?Mulliken charge: ? ? ? ?298 ? ? C ? ? ? 4.000000e+00 ? ?-1.459420e-02 > ? ? ? ?Mulliken charge: ? ? ? ?299 ? ? C ? ? ? 4.000000e+00 ? ?-8.138574e-02 > ? ? ? ?Mulliken charge: ? ? ? ?300 ? ? C ? ? ? 4.000000e+00 ? ?2.368095e-03 > ? ? ? ?Mulliken charge: ? ? ? ?301 ? ? C ? ? ? 4.000000e+00 ? ?-2.531683e-03 > ? ? ? ?Mulliken charge: ? ? ? ?302 ? ? C ? ? ? 4.000000e+00 ? ?6.432679e-06 > ? ? ? ?Mulliken charge: ? ? ? ?303 ? ? C ? ? ? 4.000000e+00 ? ?-2.315081e-03 > ? ? ? ?Mulliken charge: ? ? ? ?304 ? ? C ? ? ? 4.000000e+00 ? ?2.787683e-04 > ? ? ? ?Mulliken charge: ? ? ? ?305 ? ? C ? ? ? 4.000000e+00 ? ?-2.761242e-03 > ? ? ? ?Mulliken charge: ? ? ? ?306 ? ? C ? ? ? 4.000000e+00 ? ?1.344666e-03 > ? ? ? ?Mulliken charge: ? ? ? ?307 ? ? C ? ? ? 4.000000e+00 ? ?-2.664903e-03 > ? ? ? ?Mulliken charge: ? ? ? ?308 ? ? C ? ? ? 4.000000e+00 ? ?2.742140e-03 > ? ? ? ?Mulliken charge: ? ? ? ?309 ? ? C ? ? ? 4.000000e+00 ? ?-2.387848e-03 > ? ? ? ?Mulliken charge: ? ? ? ?310 ? ? C ? ? ? 4.000000e+00 ? ?1.271373e-03 > ? ? ? ?Mulliken charge: ? ? ? ?311 ? ? C ? ? ? 4.000000e+00 ? ?-3.853624e-03 > ? ? ? ?Mulliken charge: ? ? ? ?312 ? ? C ? ? ? 4.000000e+00 ? ?8.748791e-04 > ? ? ? ?Mulliken charge: ? ? ? ?313 ? ? C ? ? ? 4.000000e+00 ? ?-2.141441e-03 > ? ? ? ?Mulliken charge: ? ? ? ?314 ? ? C ? ? ? 4.000000e+00 ? ?1.646526e-03 > ? ? ? ?Mulliken charge: ? ? ? ?315 ? ? C ? ? ? 4.000000e+00 ? ?-1.327526e-02 > ? ? ? ?Mulliken charge: ? ? ? ?316 ? ? C ? ? ? 4.000000e+00 ? ?-6.145281e-03 > ? ? ? ?Mulliken charge: ? ? ? ?317 ? ? C ? ? ? 4.000000e+00 ? ?-8.897042e-02 > ? ? ? ?Mulliken charge: ? ? ? ?318 ? ? C ? ? ? 4.000000e+00 ? ?2.163496e-03 > ? ? ? ?Mulliken charge: ? ? ? ?319 ? ? C ? ? ? 4.000000e+00 ? ?-4.592131e-03 > ? ? ? ?Mulliken charge: ? ? ? ?320 ? ? C ? ? ? 4.000000e+00 ? ?2.192533e-04 > ? ? ? ?Mulliken charge: ? ? ? ?321 ? ? C ? ? ? 4.000000e+00 ? ?-2.862158e-03 > ? ? ? ?Mulliken charge: ? ? ? ?322 ? ? C ? ? ? 4.000000e+00 ? ?2.200674e-03 > ? ? ? ?Mulliken charge: ? ? ? ?323 ? ? C ? ? ? 4.000000e+00 ? ?-2.364489e-03 > ? ? ? ?Mulliken charge: ? ? ? ?324 ? ? C ? ? ? 4.000000e+00 ? ?7.570206e-04 > ? ? ? ?Mulliken charge: ? ? ? ?325 ? ? C ? ? ? 4.000000e+00 ? ?-3.846359e-03 > ? ? ? ?Mulliken charge: ? ? ? ?326 ? ? C ? ? ? 4.000000e+00 ? ?1.078678e-03 > ? ? ? ?Mulliken charge: ? ? ? ?327 ? ? C ? ? ? 4.000000e+00 ? ?-4.123481e-03 > ? ? ? ?Mulliken charge: ? ? ? ?328 ? ? C ? ? ? 4.000000e+00 ? ?4.860979e-03 > ? ? ? ?Mulliken charge: ? ? ? ?329 ? ? C ? ? ? 4.000000e+00 ? ?-4.794083e-03 > ? ? ? ?Mulliken charge: ? ? ? ?330 ? ? C ? ? ? 4.000000e+00 ? ?-7.634480e-03 > ? ? ? ?Mulliken charge: ? ? ? ?331 ? ? C ? ? ? 4.000000e+00 ? ?-1.398170e-02 > ? ? ? ?Mulliken charge: ? ? ? ?332 ? ? C ? ? ? 4.000000e+00 ? ?-8.296615e-02 > ? ? ? ?Mulliken charge: ? ? ? ?333 ? ? C ? ? ? 4.000000e+00 ? ?4.505350e-03 > ? ? ? ?Mulliken charge: ? ? ? ?334 ? ? C ? ? ? 4.000000e+00 ? ?-3.948583e-03 > ? ? ? ?Mulliken charge: ? ? ? ?335 ? ? C ? ? ? 4.000000e+00 ? ?-5.259054e-04 > ? ? ? ?Mulliken charge: ? ? ? ?336 ? ? C ? ? ? 4.000000e+00 ? ?-4.464675e-03 > ? ? ? ?Mulliken charge: ? ? ? ?337 ? ? C ? ? ? 4.000000e+00 ? ?1.689310e-03 > ? ? ? ?Mulliken charge: ? ? ? ?338 ? ? C ? ? ? 4.000000e+00 ? ?-3.885794e-03 > ? ? ? ?Mulliken charge: ? ? ? ?339 ? ? C ? ? ? 4.000000e+00 ? ?4.947265e-03 > ? ? ? ?Mulliken charge: ? ? ? ?340 ? ? C ? ? ? 4.000000e+00 ? ?-1.796933e-03 > ? ? ? ?Mulliken charge: ? ? ? ?341 ? ? C ? ? ? 4.000000e+00 ? ?5.714002e-04 > ? ? ? ?Mulliken charge: ? ? ? ?342 ? ? C ? ? ? 4.000000e+00 ? ?-1.284629e-02 > ? ? ? ?Mulliken charge: ? ? ? ?343 ? ? C ? ? ? 4.000000e+00 ? ?-6.533358e-03 > ? ? ? ?Mulliken charge: ? ? ? ?344 ? ? C ? ? ? 4.000000e+00 ? ?-8.880347e-02 > ? ? ? ?Mulliken charge: ? ? ? ?345 ? ? C ? ? ? 4.000000e+00 ? ?4.393087e-04 > ? ? ? ?Mulliken charge: ? ? ? ?346 ? ? C ? ? ? 4.000000e+00 ? ?-7.088007e-03 > ? ? ? ?Mulliken charge: ? ? ? ?347 ? ? C ? ? ? 4.000000e+00 ? ?4.239628e-03 > ? ? ? ?Mulliken charge: ? ? ? ?348 ? ? C ? ? ? 4.000000e+00 ? ?-2.369646e-03 > ? ? ? ?Mulliken charge: ? ? ? ?349 ? ? C ? ? ? 4.000000e+00 ? ?2.667752e-04 > ? ? ? ?Mulliken charge: ? ? ? ?350 ? ? C ? ? ? 4.000000e+00 ? ?-5.118291e-03 > ? ? ? ?Mulliken charge: ? ? ? ?351 ? ? C ? ? ? 4.000000e+00 ? ?-7.174504e-03 > ? ? ? ?Mulliken charge: ? ? ? ?352 ? ? C ? ? ? 4.000000e+00 ? ?-1.440663e-02 > ? ? ? ?Mulliken charge: ? ? ? ?353 ? ? C ? ? ? 4.000000e+00 ? ?-8.302635e-02 > ? ? ? ?Mulliken charge: ? ? ? ?354 ? ? C ? ? ? 4.000000e+00 ? ?-6.906207e-04 > ? ? ? ?Mulliken charge: ? ? ? ?355 ? ? C ? ? ? 4.000000e+00 ? ?-7.306399e-03 > ? ? ? ?Mulliken charge: ? ? ? ?356 ? ? C ? ? ? 4.000000e+00 ? ?-5.737529e-03 > ? ? ? ?Mulliken charge: ? ? ? ?357 ? ? C ? ? ? 4.000000e+00 ? ?-1.327974e-02 > ? ? ? ?Mulliken charge: ? ? ? ?358 ? ? C ? ? ? 4.000000e+00 ? ?-6.269234e-03 > ? ? ? ?Mulliken charge: ? ? ? ?359 ? ? C ? ? ? 4.000000e+00 ? ?-8.892441e-02 > ? ? ? ?Mulliken charge: ? ? ? ?360 ? ? C ? ? ? 4.000000e+00 ? ?-4.023968e-03 > ? ? ? ?Mulliken charge: ? ? ? ?361 ? ? C ? ? ? 4.000000e+00 ? ?-9.081502e-02 > ? ? ? ?Mulliken charge: ? ? ? ?362 ? ? C ? ? ? 4.000000e+00 ? ?-1.589559e-02 > ? ? ? ?Mulliken charge: ? ? ? ?363 ? ? C ? ? ? 4.000000e+00 ? ?-8.305026e-02 > ? ? ? ?Mulliken charge: ? ? ? ?364 ? ? C ? ? ? 4.000000e+00 ? ?-7.883437e-02 > ? ? ? ?Mulliken charge: ? ? ? ?365 ? ? C ? ? ? 4.000000e+00 ? ?-7.847415e-02 > ? ? ? ?Mulliken charge: ? ? ? ?366 ? ? H ? ? ? 1.000000e+00 ? ?1.142870e-01 > ? ? ? ?Mulliken charge: ? ? ? ?367 ? ? H ? ? ? 1.000000e+00 ? ?1.148477e-01 > ? ? ? ?Mulliken charge: ? ? ? ?368 ? ? H ? ? ? 1.000000e+00 ? ?1.142798e-01 > ? ? ? ?Mulliken charge: ? ? ? ?369 ? ? H ? ? ? 1.000000e+00 ? ?1.146672e-01 > ? ? ? ?Mulliken charge: ? ? ? ?370 ? ? H ? ? ? 1.000000e+00 ? ?1.141494e-01 > ? ? ? ?Mulliken charge: ? ? ? ?371 ? ? H ? ? ? 1.000000e+00 ? ?1.144840e-01 > ? ? ? ?Mulliken charge: ? ? ? ?372 ? ? H ? ? ? 1.000000e+00 ? ?1.140376e-01 > ? ? ? ?Mulliken charge: ? ? ? ?373 ? ? H ? ? ? 1.000000e+00 ? ?1.148757e-01 > ? ? ? ?Mulliken charge: ? ? ? ?374 ? ? H ? ? ? 1.000000e+00 ? ?1.140524e-01 > ? ? ? ?Mulliken charge: ? ? ? ?375 ? ? H ? ? ? 1.000000e+00 ? ?1.157907e-01 > ? ? ? ?Mulliken charge: ? ? ? ?376 ? ? H ? ? ? 1.000000e+00 ? ?1.158899e-01 > ? ? ? ?Mulliken charge: ? ? ? ?377 ? ? H ? ? ? 1.000000e+00 ? ?1.148099e-01 > ? ? ? ?Mulliken charge: ? ? ? ?378 ? ? H ? ? ? 1.000000e+00 ? ?1.140694e-01 > ? ? ? ?Mulliken charge: ? ? ? ?379 ? ? H ? ? ? 1.000000e+00 ? ?1.144433e-01 > ? ? ? ?Mulliken charge: ? ? ? ?380 ? ? H ? ? ? 1.000000e+00 ? ?1.139356e-01 > ? ? ? ?Mulliken charge: ? ? ? ?381 ? ? H ? ? ? 1.000000e+00 ? ?1.147047e-01 > ? ? ? ?Mulliken charge: ? ? ? ?382 ? ? H ? ? ? 1.000000e+00 ? ?1.140978e-01 > ? ? ? ?Mulliken charge: ? ? ? ?383 ? ? H ? ? ? 1.000000e+00 ? ?1.148732e-01 > ? ? ? ?Mulliken charge: ? ? ? ?384 ? ? H ? ? ? 1.000000e+00 ? ?1.142929e-01 > ? ? ? ?Mulliken charge: ? ? ? ?385 ? ? H ? ? ? 1.000000e+00 ? ?1.143247e-01 > ? ? ? ?Mulliken charge: ? ? ? ?386 ? ? H ? ? ? 1.000000e+00 ? ?1.123454e-01 > ? ? ? ?Mulliken charge: ? ? ? ?387 ? ? H ? ? ? 1.000000e+00 ? ?1.124172e-01 > ? ? ? ?Mulliken charge: ? ? ? ?388 ? ? C ? ? ? 4.000000e+00 ? ?-2.098157e-01 > ? ? ? ?Mulliken charge: ? ? ? ?389 ? ? C ? ? ? 4.000000e+00 ? ?-1.193341e-01 > ? ? ? ?Mulliken charge: ? ? ? ?390 ? ? C ? ? ? 4.000000e+00 ? ?-1.149081e-01 > ? ? ? ?Mulliken charge: ? ? ? ?391 ? ? C ? ? ? 4.000000e+00 ? ?-2.139387e-01 > ? ? ? ?Mulliken charge: ? ? ? ?392 ? ? S ? ? ? 6.000000e+00 ? ?3.875009e-01 > ? ? ? ?Mulliken charge: ? ? ? ?393 ? ? H ? ? ? 1.000000e+00 ? ?1.351643e-01 > ? ? ? ?Mulliken charge: ? ? ? ?394 ? ? H ? ? ? 1.000000e+00 ? ?1.347707e-01 > ? ? ? ?Mulliken charge: ? ? ? ?395 ? ? C ? ? ? 4.000000e+00 ? ?-3.289396e-01 > ? ? ? ?Mulliken charge: ? ? ? ?396 ? ? C ? ? ? 4.000000e+00 ? ?-1.165333e-01 > ? ? ? ?Mulliken charge: ? ? ? ?397 ? ? C ? ? ? 4.000000e+00 ? ?-1.221513e-01 > ? ? ? ?Mulliken charge: ? ? ? ?398 ? ? C ? ? ? 4.000000e+00 ? ?-2.200460e-01 > ? ? ? ?Mulliken charge: ? ? ? ?399 ? ? S ? ? ? 6.000000e+00 ? ?3.831735e-01 > ? ? ? ?Mulliken charge: ? ? ? ?400 ? ? H ? ? ? 1.000000e+00 ? ?1.490139e-01 > ? ? ? ?Mulliken charge: ? ? ? ?401 ? ? H ? ? ? 1.000000e+00 ? ?1.275506e-01 > ? ? ? ?Mulliken charge: ? ? ? ?402 ? ? H ? ? ? 1.000000e+00 ? ?1.334588e-01 > ? ? ? ?Mulliken charge: ? ? ? ?403 ? ? C ? ? ? 4.000000e+00 ? ?-2.121043e-01 > ? ? ? ?Mulliken charge: ? ? ? ?404 ? ? C ? ? ? 4.000000e+00 ? ?-1.174231e-01 > ? ? ? ?Mulliken charge: ? ? ? ?405 ? ? C ? ? ? 4.000000e+00 ? ?-1.160818e-01 > ? ? ? ?Mulliken charge: ? ? ? ?406 ? ? C ? ? ? 4.000000e+00 ? ?-2.119448e-01 > ? ? ? ?Mulliken charge: ? ? ? ?407 ? ? S ? ? ? 6.000000e+00 ? ?3.871782e-01 > ? ? ? ?Mulliken charge: ? ? ? ?408 ? ? H ? ? ? 1.000000e+00 ? ?1.350215e-01 > ? ? ? ?Mulliken charge: ? ? ? ?409 ? ? H ? ? ? 1.000000e+00 ? ?1.350009e-01 > ? ? ? ?Mulliken charge: ? ? ? ?410 ? ? C ? ? ? 4.000000e+00 ? ?-2.056578e-01 > ? ? ? ?Mulliken charge: ? ? ? ?411 ? ? C ? ? ? 4.000000e+00 ? ?-1.196183e-01 > ? ? ? ?Mulliken charge: ? ? ? ?412 ? ? C ? ? ? 4.000000e+00 ? ?-1.154272e-01 > ? ? ? ?Mulliken charge: ? ? ? ?413 ? ? C ? ? ? 4.000000e+00 ? ?-2.169979e-01 > ? ? ? ?Mulliken charge: ? ? ? ?414 ? ? S ? ? ? 6.000000e+00 ? ?3.854240e-01 > ? ? ? ?Mulliken charge: ? ? ? ?415 ? ? H ? ? ? 1.000000e+00 ? ?1.353940e-01 > ? ? ? ?Mulliken charge: ? ? ? ?416 ? ? H ? ? ? 1.000000e+00 ? ?1.344254e-01 > ? ? ? ?Mulliken charge: ? ? ? ?417 ? ? C ? ? ? 4.000000e+00 ? ?-2.103528e-01 > ? ? ? ?Mulliken charge: ? ? ? ?418 ? ? C ? ? ? 4.000000e+00 ? ?-1.169963e-01 > ? ? ? ?Mulliken charge: ? ? ? ?419 ? ? C ? ? ? 4.000000e+00 ? ?-1.167023e-01 > ? ? ? ?Mulliken charge: ? ? ? ?420 ? ? C ? ? ? 4.000000e+00 ? ?-2.134147e-01 > ? ? ? ?Mulliken charge: ? ? ? ?421 ? ? S ? ? ? 6.000000e+00 ? ?3.868865e-01 > ? ? ? ?Mulliken charge: ? ? ? ?422 ? ? H ? ? ? 1.000000e+00 ? ?1.352401e-01 > ? ? ? ?Mulliken charge: ? ? ? ?423 ? ? H ? ? ? 1.000000e+00 ? ?1.348862e-01 > ? ? ? ?Mulliken charge: ? ? ? ?424 ? ? C ? ? ? 4.000000e+00 ? ?-2.118949e-01 > ? ? ? ?Mulliken charge: ? ? ? ?425 ? ? C ? ? ? 4.000000e+00 ? ?-1.161070e-01 > ? ? ? ?Mulliken charge: ? ? ? ?426 ? ? C ? ? ? 4.000000e+00 ? ?-1.175868e-01 > ? ? ? ?Mulliken charge: ? ? ? ?427 ? ? C ? ? ? 4.000000e+00 ? ?-2.123624e-01 > ? ? ? ?Mulliken charge: ? ? ? ?428 ? ? S ? ? ? 6.000000e+00 ? ?3.878900e-01 > ? ? ? ?Mulliken charge: ? ? ? ?429 ? ? H ? ? ? 1.000000e+00 ? ?1.350077e-01 > ? ? ? ?Mulliken charge: ? ? ? ?430 ? ? H ? ? ? 1.000000e+00 ? ?1.351171e-01 > ? ? ? ?Mulliken charge: ? ? ? ?431 ? ? S ? ? ? 6.000000e+00 ? ?3.823801e-01 > ? ? ? ?Mulliken charge: ? ? ? ?432 ? ? C ? ? ? 4.000000e+00 ? ?-3.292244e-01 > ? ? ? ?Mulliken charge: ? ? ? ?433 ? ? C ? ? ? 4.000000e+00 ? ?-1.165595e-01 > ? ? ? ?Mulliken charge: ? ? ? ?434 ? ? C ? ? ? 4.000000e+00 ? ?-2.197926e-01 > ? ? ? ?Mulliken charge: ? ? ? ?435 ? ? C ? ? ? 4.000000e+00 ? ?-1.192907e-01 > ? ? ? ?Mulliken charge: ? ? ? ?436 ? ? C ? ? ? 4.000000e+00 ? ?-1.222738e-01 > ? ? ? ?Mulliken charge: ? ? ? ?437 ? ? C ? ? ? 4.000000e+00 ? ?-2.058914e-01 > ? ? ? ?Mulliken charge: ? ? ? ?438 ? ? C ? ? ? 4.000000e+00 ? ?-1.158497e-01 > ? ? ? ?Mulliken charge: ? ? ? ?439 ? ? H ? ? ? 1.000000e+00 ? ?1.354800e-01 > ? ? ? ?Mulliken charge: ? ? ? ?440 ? ? H ? ? ? 1.000000e+00 ? ?1.276801e-01 > ? ? ? ?Mulliken charge: ? ? ? ?441 ? ? S ? ? ? 6.000000e+00 ? ?3.853422e-01 > ? ? ? ?Mulliken charge: ? ? ? ?442 ? ? C ? ? ? 4.000000e+00 ? ?-2.165168e-01 > ? ? ? ?Mulliken charge: ? ? ? ?443 ? ? H ? ? ? 1.000000e+00 ? ?1.344259e-01 > ? ? ? ?Mulliken charge: ? ? ? ?444 ? ? H ? ? ? 1.000000e+00 ? ?1.337327e-01 > ? ? ? ?Mulliken charge: ? ? ? ?445 ? ? S ? ? ? 6.000000e+00 ? ?3.874522e-01 > ? ? ? ?Mulliken charge: ? ? ? ?446 ? ? C ? ? ? 4.000000e+00 ? ?-2.100828e-01 > ? ? ? ?Mulliken charge: ? ? ? ?447 ? ? C ? ? ? 4.000000e+00 ? ?-1.191851e-01 > ? ? ? ?Mulliken charge: ? ? ? ?448 ? ? C ? ? ? 4.000000e+00 ? ?-2.136323e-01 > ? ? ? ?Mulliken charge: ? ? ? ?449 ? ? C ? ? ? 4.000000e+00 ? ?-1.169415e-01 > ? ? ? ?Mulliken charge: ? ? ? ?450 ? ? C ? ? ? 4.000000e+00 ? ?-1.154237e-01 > ? ? ? ?Mulliken charge: ? ? ? ?451 ? ? C ? ? ? 4.000000e+00 ? ?-2.104679e-01 > ? ? ? ?Mulliken charge: ? ? ? ?452 ? ? C ? ? ? 4.000000e+00 ? ?-1.167481e-01 > ? ? ? ?Mulliken charge: ? ? ? ?453 ? ? H ? ? ? 1.000000e+00 ? ?1.350617e-01 > ? ? ? ?Mulliken charge: ? ? ? ?454 ? ? H ? ? ? 1.000000e+00 ? ?1.352736e-01 > ? ? ? ?Mulliken charge: ? ? ? ?455 ? ? S ? ? ? 6.000000e+00 ? ?3.874328e-01 > ? ? ? ?Mulliken charge: ? ? ? ?456 ? ? C ? ? ? 4.000000e+00 ? ?-2.135568e-01 > ? ? ? ?Mulliken charge: ? ? ? ?457 ? ? H ? ? ? 1.000000e+00 ? ?1.349874e-01 > ? ? ? ?Mulliken charge: ? ? ? ?458 ? ? H ? ? ? 1.000000e+00 ? ?1.347523e-01 > ? ? ? ?Mulliken charge: ? ? ? ?459 ? ? H ? ? ? 1.000000e+00 ? ?1.493101e-01 > > > ? ? ? ?====== Optimization Logs ====== > ? ? ? ?Energy difference: ?-8.408767e-03 [a.u.] > ? ? ? ?Max gradient: ?1.582578e-02 [a.u.] > ? ? ? ?Rms gradient: ?3.514908e-03 [a.u.] > > > > ========== ?START: Conjugate gradient step 2 > > ? ? ? ?Number of Line search steps: 8 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ?| ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Atom coordinates: ? ? ? 0 ? ? ? C ? ? ? 1.014716e+00 ? ?7.110065e+00 ? ?3.831242e+01 ? ? ? ? ? ?5.369646e-01 ? ?3.762484e+00 ? ?2.027406e+01 > ? ? ? ?Atom coordinates: ? ? ? 1 ? ? ? C ? ? ? 6.910003e+00 ? ?1.853719e+00 ? ?3.790591e+01 ? ? ? ? ? ?3.656616e+00 ? ?9.809460e-01 ? ?2.005894e+01 > ? ? ? ?Atom coordinates: ? ? ? 2 ? ? ? C ? ? ? 5.784164e+00 ? ?4.148509e+00 ? ?3.803941e+01 ? ? ? ? ? ?3.060848e+00 ? ?2.195296e+00 ? ?2.012959e+01 > ? ? ? ?Atom coordinates: ? ? ? 3 ? ? ? C ? ? ? 4.599505e+00 ? ?5.208368e+00 ? ?3.584322e+01 ? ? ? ? ? ?2.433953e+00 ? ?2.756149e+00 ? ?1.896741e+01 > ? ? ? ?Atom coordinates: ? ? ? 4 ? ? ? C ? ? ? 2.298116e+00 ? ?6.584523e+00 ? ?3.596890e+01 ? ? ? ? ? ?1.216110e+00 ? ?3.484380e+00 ? ?1.903392e+01 > ? ? ? ?Atom coordinates: ? ? ? 5 ? ? ? C ? ? ? 9.155043e-01 ? ?6.931121e+00 ? ?3.372222e+01 ? ? ? ? ? ?4.844640e-01 ? ?3.667791e+00 ? ?1.784503e+01 > ? ? ? ?Atom coordinates: ? ? ? 6 ? ? ? C ? ? ? 4.503276e+00 ? ?-5.661289e+00 ? 3.746730e+01 ? ? ? ? ? ?2.383031e+00 ? ?-2.995825e+00 ? 1.982684e+01 > ? ? ? ?Atom coordinates: ? ? ? 7 ? ? ? C ? ? ? 6.143966e+00 ? ?-3.694336e+00 ? 3.760982e+01 ? ? ? ? ? ?3.251247e+00 ? ?-1.954958e+00 ? 1.990226e+01 > ? ? ? ?Atom coordinates: ? ? ? 8 ? ? ? C ? ? ? 6.638787e+00 ? ?-2.182683e+00 ? 3.542354e+01 ? ? ? ? ? ?3.513095e+00 ? ?-1.155026e+00 ? 1.874533e+01 > ? ? ? ?Atom coordinates: ? ? ? 9 ? ? ? C ? ? ? 6.952965e+00 ? ?4.940730e-01 ? ?3.556263e+01 ? ? ? ? ? ?3.679351e+00 ? ?2.614522e-01 ? ?1.881893e+01 > ? ? ? ?Atom coordinates: ? ? ? 10 ? ? ?C ? ? ? 6.663724e+00 ? ?1.911815e+00 ? ?3.333368e+01 ? ? ? ? ? ?3.526291e+00 ? ?1.011689e+00 ? ?1.763942e+01 > ? ? ? ?Atom coordinates: ? ? ? 11 ? ? ?C ? ? ? 5.427898e+00 ? ?4.317549e+00 ? ?3.346982e+01 ? ? ? ? ? ?2.872320e+00 ? ?2.284748e+00 ? ?1.771147e+01 > ? ? ? ?Atom coordinates: ? ? ? 12 ? ? ?C ? ? ? 4.418453e+00 ? ?5.354977e+00 ? ?3.120197e+01 ? ? ? ? ? ?2.338145e+00 ? ?2.833732e+00 ? ?1.651137e+01 > ? ? ? ?Atom coordinates: ? ? ? 13 ? ? ?C ? ? ? 2.105140e+00 ? ?6.641423e+00 ? ?3.132755e+01 ? ? ? ? ? ?1.113992e+00 ? ?3.514490e+00 ? ?1.657782e+01 > ? ? ? ?Atom coordinates: ? ? ? 14 ? ? ?C ? ? ? 6.699805e-01 ? ?6.986355e+00 ? ?2.905246e+01 ? ? ? ? ? ?3.545384e-01 ? ?3.697020e+00 ? ?1.537390e+01 > ? ? ? ?Atom coordinates: ? ? ? 15 ? ? ?C ? ? ? -3.341670e+00 ? -6.620177e+00 ? 3.700359e+01 ? ? ? ? ? ?-1.768336e+00 ? -3.503247e+00 ? 1.958146e+01 > ? ? ? ?Atom coordinates: ? ? ? 16 ? ? ?C ? ? ? -8.591648e-01 ? -7.270706e+00 ? 3.715240e+01 ? ? ? ? ? ?-4.546504e-01 ? -3.847492e+00 ? 1.966020e+01 > ? ? ? ?Atom coordinates: ? ? ? 17 ? ? ?C ? ? ? 7.220701e-01 ? ?-7.086859e+00 ? 3.497526e+01 ? ? ? ? ? ?3.821030e-01 ? ?-3.750204e+00 ? 1.850811e+01 > ? ? ? ?Atom coordinates: ? ? ? 18 ? ? ?C ? ? ? 3.295576e+00 ? ?-6.256798e+00 ? 3.512453e+01 ? ? ? ? ? ?1.743944e+00 ? ?-3.310955e+00 ? 1.858710e+01 > ? ? ? ?Atom coordinates: ? ? ? 19 ? ? ?C ? ? ? 4.465143e+00 ? ?-5.391979e+00 ? 3.290264e+01 ? ? ? ? ? ?2.362852e+00 ? ?-2.853313e+00 ? 1.741132e+01 > ? ? ? ?Atom coordinates: ? ? ? 20 ? ? ?C ? ? ? 6.149094e+00 ? ?-3.281507e+00 ? 3.305082e+01 ? ? ? ? ? ?3.253961e+00 ? ?-1.736499e+00 ? 1.748974e+01 > ? ? ? ?Atom coordinates: ? ? ? 21 ? ? ?C ? ? ? 6.678670e+00 ? ?-1.916206e+00 ? 3.078335e+01 ? ? ? ? ? ?3.534200e+00 ? ?-1.014012e+00 ? 1.628984e+01 > ? ? ? ?Atom coordinates: ? ? ? 22 ? ? ?C ? ? ? 6.892709e+00 ? ?7.178039e-01 ? ?3.092360e+01 ? ? ? ? ? ?3.647464e+00 ? ?3.798455e-01 ? ?1.636407e+01 > ? ? ? ?Atom coordinates: ? ? ? 23 ? ? ?C ? ? ? 6.627775e+00 ? ?2.173069e+00 ? ?2.865436e+01 ? ? ? ? ? ?3.507267e+00 ? ?1.149938e+00 ? ?1.516324e+01 > ? ? ? ?Atom coordinates: ? ? ? 24 ? ? ?C ? ? ? 5.324440e+00 ? ?4.507958e+00 ? ?2.878783e+01 ? ? ? ? ? ?2.817572e+00 ? ?2.385509e+00 ? ?1.523386e+01 > ? ? ? ?Atom coordinates: ? ? ? 25 ? ? ?C ? ? ? 4.296666e+00 ? ?5.544522e+00 ? ?2.655159e+01 ? ? ? ? ? ?2.273697e+00 ? ?2.934035e+00 ? ?1.405049e+01 > ? ? ? ?Atom coordinates: ? ? ? 26 ? ? ?C ? ? ? 1.892598e+00 ? ?6.778876e+00 ? ?2.667620e+01 ? ? ? ? ? ?1.001519e+00 ? ?3.587227e+00 ? ?1.411644e+01 > ? ? ? ?Atom coordinates: ? ? ? 27 ? ? ?C ? ? ? 4.564982e-01 ? ?7.029673e+00 ? ?2.442953e+01 ? ? ? ? ? ?2.415684e-01 ? ?3.719942e+00 ? ?1.292755e+01 > ? ? ? ?Atom coordinates: ? ? ? 28 ? ? ?C ? ? ? -7.561169e+00 ? 5.903710e-02 ? ?3.654981e+01 ? ? ? ? ? ?-4.001198e+00 ? 3.124109e-02 ? ?1.934133e+01 > ? ? ? ?Atom coordinates: ? ? ? 29 ? ? ?C ? ? ? -7.101794e+00 ? -2.473946e+00 ? 3.668705e+01 ? ? ? ? ? ?-3.758107e+00 ? -1.309156e+00 ? 1.941395e+01 > ? ? ? ?Atom coordinates: ? ? ? 30 ? ? ?C ? ? ? -6.245201e+00 ? -3.806319e+00 ? 3.451530e+01 ? ? ? ? ? ?-3.304818e+00 ? -2.014217e+00 ? 1.826471e+01 > ? ? ? ?Atom coordinates: ? ? ? 31 ? ? ?C ? ? ? -4.388038e+00 ? -5.783937e+00 ? 3.466421e+01 ? ? ? ? ? ?-2.322050e+00 ? -3.060727e+00 ? 1.834351e+01 > ? ? ? ?Atom coordinates: ? ? ? 32 ? ? ?C ? ? ? -3.093403e+00 ? -6.454620e+00 ? 3.244599e+01 ? ? ? ? ? ?-1.636958e+00 ? -3.415638e+00 ? 1.716968e+01 > ? ? ? ?Atom coordinates: ? ? ? 33 ? ? ?C ? ? ? -4.729572e-01 ? -7.087477e+00 ? 3.260062e+01 ? ? ? ? ? ?-2.502782e-01 ? -3.750531e+00 ? 1.725151e+01 > ? ? ? ?Atom coordinates: ? ? ? 34 ? ? ?C ? ? ? 9.975185e-01 ? ?-6.992220e+00 ? 3.033265e+01 ? ? ? ? ? ?5.278641e-01 ? ?-3.700124e+00 ? 1.605135e+01 > ? ? ? ?Atom coordinates: ? ? ? 35 ? ? ?C ? ? ? 3.479693e+00 ? ?-6.088791e+00 ? 3.048265e+01 ? ? ? ? ? ?1.841374e+00 ? ?-3.222049e+00 ? 1.613072e+01 > ? ? ? ?Atom coordinates: ? ? ? 36 ? ? ?C ? ? ? 4.703112e+00 ? ?-5.244171e+00 ? 2.822378e+01 ? ? ? ? ? ?2.488780e+00 ? ?-2.775096e+00 ? 1.493538e+01 > ? ? ? ?Atom coordinates: ? ? ? 37 ? ? ?C ? ? ? 6.294200e+00 ? ?-3.084809e+00 ? 2.836945e+01 ? ? ? ? ? ?3.330747e+00 ? ?-1.632411e+00 ? 1.501246e+01 > ? ? ? ?Atom coordinates: ? ? ? 38 ? ? ?C ? ? ? 6.809968e+00 ? ?-1.712378e+00 ? 2.614243e+01 ? ? ? ? ? ?3.603680e+00 ? ?-9.061513e-01 ? 1.383398e+01 > ? ? ? ?Atom coordinates: ? ? ? 39 ? ? ?C ? ? ? 6.937876e+00 ? ?9.843199e-01 ? ?2.628028e+01 ? ? ? ? ? ?3.671366e+00 ? ?5.208796e-01 ? ?1.390692e+01 > ? ? ? ?Atom coordinates: ? ? ? 40 ? ? ?C ? ? ? 6.560131e+00 ? ?2.404288e+00 ? ?2.403029e+01 ? ? ? ? ? ?3.471472e+00 ? ?1.272295e+00 ? ?1.271628e+01 > ? ? ? ?Atom coordinates: ? ? ? 41 ? ? ?C ? ? ? 5.186702e+00 ? ?4.687047e+00 ? ?2.416359e+01 ? ? ? ? ? ?2.744684e+00 ? ?2.480278e+00 ? ?1.278682e+01 > ? ? ? ?Atom coordinates: ? ? ? 42 ? ? ?C ? ? ? 4.098028e+00 ? ?5.683226e+00 ? ?2.189504e+01 ? ? ? ? ? ?2.168583e+00 ? ?3.007433e+00 ? ?1.158636e+01 > ? ? ? ?Atom coordinates: ? ? ? 43 ? ? ?C ? ? ? 1.685859e+00 ? ?6.823819e+00 ? ?2.202283e+01 ? ? ? ? ? ?8.921183e-01 ? ?3.611010e+00 ? ?1.165398e+01 > ? ? ? ?Atom coordinates: ? ? ? 44 ? ? ?C ? ? ? 2.457585e-01 ? ?7.066061e+00 ? ?1.977322e+01 ? ? ? ? ? ?1.300498e-01 ? ?3.739198e+00 ? ?1.046354e+01 > ? ? ? ?Atom coordinates: ? ? ? 45 ? ? ?C ? ? ? -2.978414e+00 ? 6.452949e+00 ? ?3.620040e+01 ? ? ? ? ? ?-1.576109e+00 ? 3.414754e+00 ? ?1.915643e+01 > ? ? ? ?Atom coordinates: ? ? ? 46 ? ? ?C ? ? ? -5.210923e+00 ? 5.064256e+00 ? ?3.631151e+01 ? ? ? ? ? ?-2.757502e+00 ? 2.679889e+00 ? ?1.921522e+01 > ? ? ? ?Atom coordinates: ? ? ? 47 ? ? ?C ? ? ? -6.142957e+00 ? 3.886125e+00 ? ?3.412529e+01 ? ? ? ? ? ?-3.250713e+00 ? 2.056449e+00 ? ?1.805833e+01 > ? ? ? ?Atom coordinates: ? ? ? 48 ? ? ?C ? ? ? -7.219339e+00 ? 1.372909e+00 ? ?3.423136e+01 ? ? ? ? ? ?-3.820310e+00 ? 7.265123e-01 ? ?1.811446e+01 > ? ? ? ?Atom coordinates: ? ? ? 49 ? ? ?C ? ? ? -7.255920e+00 ? -6.384969e-02 ? 3.200291e+01 ? ? ? ? ? ?-3.839667e+00 ? -3.378780e-02 ? 1.693521e+01 > ? ? ? ?Atom coordinates: ? ? ? 50 ? ? ?C ? ? ? -6.726039e+00 ? -2.702216e+00 ? 3.214395e+01 ? ? ? ? ? ?-3.559267e+00 ? -1.429951e+00 ? 1.700985e+01 > ? ? ? ?Atom coordinates: ? ? ? 51 ? ? ?C ? ? ? -6.006641e+00 ? -3.984863e+00 ? 2.986936e+01 ? ? ? ? ? ?-3.178577e+00 ? -2.108699e+00 ? 1.580619e+01 > ? ? ? ?Atom coordinates: ? ? ? 52 ? ? ?C ? ? ? -4.135395e+00 ? -5.851238e+00 ? 3.001903e+01 ? ? ? ? ? ?-2.188357e+00 ? -3.096342e+00 ? 1.588539e+01 > ? ? ? ?Atom coordinates: ? ? ? 53 ? ? ?C ? ? ? -2.849658e+00 ? -6.596593e+00 ? 2.776746e+01 ? ? ? ? ? ?-1.507974e+00 ? -3.490767e+00 ? 1.469391e+01 > ? ? ? ?Atom coordinates: ? ? ? 54 ? ? ?C ? ? ? -2.144002e-01 ? -7.132368e+00 ? 2.791925e+01 ? ? ? ? ? ?-1.134557e-01 ? -3.774287e+00 ? 1.477423e+01 > ? ? ? ?Atom coordinates: ? ? ? 55 ? ? ?C ? ? ? 1.252880e+00 ? ?-7.011728e+00 ? 2.569895e+01 ? ? ? ? ? ?6.629953e-01 ? ?-3.710447e+00 ? 1.359930e+01 > ? ? ? ?Atom coordinates: ? ? ? 56 ? ? ?C ? ? ? 3.754192e+00 ? ?-6.006036e+00 ? 2.584796e+01 ? ? ? ? ? ?1.986633e+00 ? ?-3.178257e+00 ? 1.367815e+01 > ? ? ? ?Atom coordinates: ? ? ? 57 ? ? ?C ? ? ? 4.897111e+00 ? ?-5.063636e+00 ? 2.359809e+01 ? ? ? ? ? ?2.591439e+00 ? ?-2.679561e+00 ? 1.248757e+01 > ? ? ? ?Atom coordinates: ? ? ? 58 ? ? ?C ? ? ? 6.401277e+00 ? ?-2.870247e+00 ? 2.374345e+01 ? ? ? ? ? ?3.387410e+00 ? ?-1.518869e+00 ? 1.256449e+01 > ? ? ? ?Atom coordinates: ? ? ? 59 ? ? ?C ? ? ? 6.866877e+00 ? ?-1.461070e+00 ? 2.148265e+01 ? ? ? ? ? ?3.633795e+00 ? ?-7.731651e-01 ? 1.136813e+01 > ? ? ? ?Atom coordinates: ? ? ? 60 ? ? ?C ? ? ? 6.897582e+00 ? ?1.212870e+00 ? ?2.162128e+01 ? ? ? ? ? ?3.650043e+00 ? ?6.418230e-01 ? ?1.144149e+01 > ? ? ? ?Atom coordinates: ? ? ? 61 ? ? ?C ? ? ? 6.512977e+00 ? ?2.627582e+00 ? ?1.938112e+01 ? ? ? ? ? ?3.446519e+00 ? ?1.390456e+00 ? ?1.025605e+01 > ? ? ? ?Atom coordinates: ? ? ? 62 ? ? ?C ? ? ? 5.045734e+00 ? ?4.888237e+00 ? ?1.951226e+01 ? ? ? ? ? ?2.670088e+00 ? ?2.586744e+00 ? ?1.032545e+01 > ? ? ? ?Atom coordinates: ? ? ? 63 ? ? ?C ? ? ? 3.926093e+00 ? ?5.826490e+00 ? ?1.726502e+01 ? ? ? ? ? ?2.077599e+00 ? ?3.083246e+00 ? ?9.136255e+00 > ? ? ? ?Atom coordinates: ? ? ? 64 ? ? ?C ? ? ? 1.471882e+00 ? ?6.892047e+00 ? ?1.739252e+01 ? ? ? ? ? ?7.788861e-01 ? ?3.647114e+00 ? ?9.203726e+00 > ? ? ? ?Atom coordinates: ? ? ? 65 ? ? ?C ? ? ? 1.414455e-02 ? ?7.059307e+00 ? ?1.512613e+01 ? ? ? ? ? ?7.484971e-03 ? ?3.735624e+00 ? ?8.004404e+00 > ? ? ? ?Atom coordinates: ? ? ? 66 ? ? ?C ? ? ? -1.788257e+00 ? 6.818174e+00 ? ?3.383020e+01 ? ? ? ? ? ?-9.463050e-01 ? 3.608022e+00 ? ?1.790217e+01 > ? ? ? ?Atom coordinates: ? ? ? 67 ? ? ?C ? ? ? -3.153744e+00 ? 6.335527e+00 ? ?3.159174e+01 ? ? ? ? ? ?-1.668889e+00 ? 3.352617e+00 ? ?1.671763e+01 > ? ? ? ?Atom coordinates: ? ? ? 68 ? ? ?C ? ? ? -5.324441e+00 ? 4.791139e+00 ? ?3.173515e+01 ? ? ? ? ? ?-2.817573e+00 ? 2.535361e+00 ? ?1.679352e+01 > ? ? ? ?Atom coordinates: ? ? ? 69 ? ? ?C ? ? ? -6.211369e+00 ? 3.635599e+00 ? ?2.944606e+01 ? ? ? ? ? ?-3.286915e+00 ? 1.923876e+00 ? ?1.558219e+01 > ? ? ? ?Atom coordinates: ? ? ? 70 ? ? ?C ? ? ? -7.134057e+00 ? 1.151751e+00 ? ?2.957511e+01 ? ? ? ? ? ?-3.775180e+00 ? 6.094801e-01 ? ?1.565047e+01 > ? ? ? ?Atom coordinates: ? ? ? 71 ? ? ?C ? ? ? -7.259278e+00 ? -3.111472e-01 ? 2.732635e+01 ? ? ? ? ? ?-3.841445e+00 ? -1.646520e-01 ? 1.446048e+01 > ? ? ? ?Atom coordinates: ? ? ? 72 ? ? ?C ? ? ? -6.636896e+00 ? -2.936294e+00 ? 2.746501e+01 ? ? ? ? ? ?-3.512094e+00 ? -1.553820e+00 ? 1.453386e+01 > ? ? ? ?Atom coordinates: ? ? ? 73 ? ? ?C ? ? ? -5.891313e+00 ? -4.200181e+00 ? 2.524279e+01 ? ? ? ? ? ?-3.117549e+00 ? -2.222640e+00 ? 1.335791e+01 > ? ? ? ?Atom coordinates: ? ? ? 74 ? ? ?C ? ? ? -3.928349e+00 ? -6.041100e+00 ? 2.539095e+01 ? ? ? ? ? ?-2.078793e+00 ? -3.196813e+00 ? 1.343631e+01 > ? ? ? ?Atom coordinates: ? ? ? 75 ? ? ?C ? ? ? -2.583075e+00 ? -6.672865e+00 ? 2.313817e+01 ? ? ? ? ? ?-1.366904e+00 ? -3.531128e+00 ? 1.224419e+01 > ? ? ? ?Atom coordinates: ? ? ? 76 ? ? ?C ? ? ? 3.758310e-02 ? ?-7.117696e+00 ? 2.329008e+01 ? ? ? ? ? ?1.988812e-02 ? ?-3.766523e+00 ? 1.232458e+01 > ? ? ? ?Atom coordinates: ? ? ? 77 ? ? ?C ? ? ? 1.517198e+00 ? ?-6.952221e+00 ? 2.103746e+01 ? ? ? ? ? ?8.028666e-01 ? ?-3.678957e+00 ? 1.113255e+01 > ? ? ? ?Atom coordinates: ? ? ? 78 ? ? ?C ? ? ? 3.965866e+00 ? ?-5.863866e+00 ? 2.118655e+01 ? ? ? ? ? ?2.098646e+00 ? ?-3.103024e+00 ? 1.121144e+01 > ? ? ? ?Atom coordinates: ? ? ? 79 ? ? ?C ? ? ? 5.093360e+00 ? ?-4.915212e+00 ? 1.895553e+01 ? ? ? ? ? ?2.695290e+00 ? ?-2.601018e+00 ? 1.003084e+01 > ? ? ? ?Atom coordinates: ? ? ? 80 ? ? ?C ? ? ? 6.538254e+00 ? ?-2.641595e+00 ? 1.909901e+01 ? ? ? ? ? ?3.459895e+00 ? ?-1.397872e+00 ? 1.010676e+01 > ? ? ? ?Atom coordinates: ? ? ? 81 ? ? ?C ? ? ? 6.925964e+00 ? ?-1.220773e+00 ? 1.685356e+01 ? ? ? ? ? ?3.665062e+00 ? ?-6.460051e-01 ? 8.918520e+00 > ? ? ? ?Atom coordinates: ? ? ? 82 ? ? ?C ? ? ? 6.868081e+00 ? ?1.448722e+00 ? ?1.699201e+01 ? ? ? ? ? ?3.634432e+00 ? ?7.666305e-01 ? ?8.991784e+00 > ? ? ? ?Atom coordinates: ? ? ? 83 ? ? ?C ? ? ? 6.418212e+00 ? ?2.854558e+00 ? ?1.473080e+01 ? ? ? ? ? ?3.396372e+00 ? ?1.510567e+00 ? ?7.795202e+00 > ? ? ? ?Atom coordinates: ? ? ? 84 ? ? ?C ? ? ? 4.889674e+00 ? ?5.043536e+00 ? ?1.486296e+01 ? ? ? ? ? ?2.587504e+00 ? ?2.668924e+00 ? ?7.865139e+00 > ? ? ? ?Atom coordinates: ? ? ? 85 ? ? ?C ? ? ? 3.753548e+00 ? ?5.967575e+00 ? ?1.261170e+01 ? ? ? ? ? ?1.986292e+00 ? ?3.157904e+00 ? ?6.673826e+00 > ? ? ? ?Atom coordinates: ? ? ? 86 ? ? ?C ? ? ? 1.252230e+00 ? ?6.952462e+00 ? ?1.273789e+01 ? ? ? ? ? ?6.626515e-01 ? ?3.679084e+00 ? ?6.740602e+00 > ? ? ? ?Atom coordinates: ? ? ? 87 ? ? ?C ? ? ? -2.002336e-01 ? 7.070470e+00 ? ?1.048898e+01 ? ? ? ? ? ?-1.059590e-01 ? 3.741531e+00 ? ?5.550529e+00 > ? ? ? ?Atom coordinates: ? ? ? 88 ? ? ?C ? ? ? -1.986203e+00 ? 6.781567e+00 ? ?2.917639e+01 ? ? ? ? ? ?-1.051053e+00 ? 3.588650e+00 ? ?1.543948e+01 > ? ? ? ?Atom coordinates: ? ? ? 89 ? ? ?C ? ? ? -3.358928e+00 ? 6.301874e+00 ? ?2.693163e+01 ? ? ? ? ? ?-1.777468e+00 ? 3.334808e+00 ? ?1.425161e+01 > ? ? ? ?Atom coordinates: ? ? ? 90 ? ? ?C ? ? ? -5.499230e+00 ? 4.651590e+00 ? ?2.705833e+01 ? ? ? ? ? ?-2.910067e+00 ? 2.461515e+00 ? ?1.431865e+01 > ? ? ? ?Atom coordinates: ? ? ? 91 ? ? ?C ? ? ? -6.324145e+00 ? 3.454454e+00 ? ?2.481999e+01 ? ? ? ? ? ?-3.346594e+00 ? 1.828018e+00 ? ?1.313417e+01 > ? ? ? ?Atom coordinates: ? ? ? 92 ? ? ?C ? ? ? -7.180299e+00 ? 9.123617e-01 ? ?2.495144e+01 ? ? ? ? ? ?-3.799650e+00 ? 4.828010e-01 ? ?1.320373e+01 > ? ? ? ?Atom coordinates: ? ? ? 93 ? ? ?C ? ? ? -7.191316e+00 ? -5.670343e-01 ? 2.268852e+01 ? ? ? ? ? ?-3.805481e+00 ? -3.000616e-01 ? 1.200625e+01 > ? ? ? ?Atom coordinates: ? ? ? 94 ? ? ?C ? ? ? -6.494800e+00 ? -3.132825e+00 ? 2.283092e+01 ? ? ? ? ? ?-3.436900e+00 ? -1.657820e+00 ? 1.208160e+01 > ? ? ? ?Atom coordinates: ? ? ? 95 ? ? ?C ? ? ? -5.716823e+00 ? -4.396327e+00 ? 2.058118e+01 ? ? ? ? ? ?-3.025212e+00 ? -2.326436e+00 ? 1.089109e+01 > ? ? ? ?Atom coordinates: ? ? ? 96 ? ? ?C ? ? ? -3.694437e+00 ? -6.163475e+00 ? 2.072927e+01 ? ? ? ? ? ?-1.955012e+00 ? -3.261571e+00 ? 1.096946e+01 > ? ? ? ?Atom coordinates: ? ? ? 97 ? ? ?C ? ? ? -2.351575e+00 ? -6.773831e+00 ? 1.850146e+01 ? ? ? ? ? ?-1.244400e+00 ? -3.584557e+00 ? 9.790553e+00 > ? ? ? ?Atom coordinates: ? ? ? 98 ? ? ?C ? ? ? 3.147450e-01 ? ?-7.132080e+00 ? 1.865237e+01 ? ? ? ? ? ?1.665559e-01 ? ?-3.774134e+00 ? 9.870407e+00 > ? ? ? ?Atom coordinates: ? ? ? 99 ? ? ?C ? ? ? 1.775977e+00 ? ?-6.881352e+00 ? 1.640737e+01 ? ? ? ? ? ?9.398063e-01 ? ?-3.641455e+00 ? 8.682408e+00 > ? ? ? ?Atom coordinates: ? ? ? 100 ? ? C ? ? ? 4.173706e+00 ? ?-5.719096e+00 ? 1.655689e+01 ? ? ? ? ? ?2.208630e+00 ? ?-3.026415e+00 ? 8.761531e+00 > ? ? ? ?Atom coordinates: ? ? ? 101 ? ? C ? ? ? 5.272981e+00 ? ?-4.718833e+00 ? 1.430261e+01 ? ? ? ? ? ?2.790341e+00 ? ?-2.497099e+00 ? 7.568618e+00 > ? ? ? ?Atom coordinates: ? ? ? 102 ? ? C ? ? ? 6.627084e+00 ? ?-2.415411e+00 ? 1.444668e+01 ? ? ? ? ? ?3.506902e+00 ? ?-1.278180e+00 ? 7.644851e+00 > ? ? ? ?Atom coordinates: ? ? ? 103 ? ? C ? ? ? 6.994293e+00 ? ?-9.888635e-01 ? 1.220501e+01 ? ? ? ? ? ?3.701220e+00 ? ?-5.232840e-01 ? 6.458615e+00 > ? ? ? ?Atom coordinates: ? ? ? 104 ? ? C ? ? ? 6.842546e+00 ? ?1.695923e+00 ? ?1.234223e+01 ? ? ? ? ? ?3.620920e+00 ? ?8.974435e-01 ? ?6.531227e+00 > ? ? ? ?Atom coordinates: ? ? ? 105 ? ? C ? ? ? 6.342632e+00 ? ?3.073831e+00 ? ?1.009629e+01 ? ? ? ? ? ?3.356376e+00 ? ?1.626601e+00 ? ?5.342725e+00 > ? ? ? ?Atom coordinates: ? ? ? 106 ? ? C ? ? ? 4.737279e+00 ? ?5.218327e+00 ? ?1.022762e+01 ? ? ? ? ? ?2.506860e+00 ? ?2.761420e+00 ? ?5.412224e+00 > ? ? ? ?Atom coordinates: ? ? ? 107 ? ? C ? ? ? 3.556357e+00 ? ?6.088858e+00 ? ?7.967675e+00 ? ? ? ? ? ?1.881943e+00 ? ?3.222085e+00 ? ?4.216312e+00 > ? ? ? ?Atom coordinates: ? ? ? 108 ? ? C ? ? ? 1.039522e+00 ? ?6.982935e+00 ? ?8.094550e+00 ? ? ? ? ? ?5.500914e-01 ? ?3.695210e+00 ? ?4.283451e+00 > ? ? ? ?Atom coordinates: ? ? ? 109 ? ? C ? ? ? -4.221468e-01 ? 7.061800e+00 ? ?5.836814e+00 ? ? ? ? ? ?-2.233904e-01 ? 3.736944e+00 ? ?3.088709e+00 > ? ? ? ?Atom coordinates: ? ? ? 110 ? ? C ? ? ? -2.200557e+00 ? 6.745309e+00 ? ?2.455468e+01 ? ? ? ? ? ?-1.164485e+00 ? 3.569464e+00 ? ?1.299378e+01 > ? ? ? ?Atom coordinates: ? ? ? 111 ? ? C ? ? ? -3.551210e+00 ? 6.164675e+00 ? ?2.228310e+01 ? ? ? ? ? ?-1.879219e+00 ? 3.262206e+00 ? ?1.179171e+01 > ? ? ? ?Atom coordinates: ? ? ? 112 ? ? C ? ? ? -5.599886e+00 ? 4.463998e+00 ? ?2.241153e+01 ? ? ? ? ? ?-2.963332e+00 ? 2.362246e+00 ? ?1.185967e+01 > ? ? ? ?Atom coordinates: ? ? ? 113 ? ? C ? ? ? -6.417020e+00 ? 3.246448e+00 ? ?2.015835e+01 ? ? ? ? ? ?-3.395741e+00 ? 1.717946e+00 ? ?1.066734e+01 > ? ? ? ?Atom coordinates: ? ? ? 114 ? ? C ? ? ? -7.183640e+00 ? 6.662288e-01 ? ?2.029051e+01 ? ? ? ? ? ?-3.801419e+00 ? 3.525531e-01 ? ?1.073727e+01 > ? ? ? ?Atom coordinates: ? ? ? 115 ? ? C ? ? ? -7.160580e+00 ? -7.987697e-01 ? 1.805579e+01 ? ? ? ? ? ?-3.789216e+00 ? -4.226907e-01 ? 9.554710e+00 > ? ? ? ?Atom coordinates: ? ? ? 116 ? ? C ? ? ? -6.371550e+00 ? -3.367350e+00 ? 1.819787e+01 ? ? ? ? ? ?-3.371679e+00 ? -1.781925e+00 ? 9.629899e+00 > ? ? ? ?Atom coordinates: ? ? ? 117 ? ? C ? ? ? -5.523767e+00 ? -4.582070e+00 ? 1.594733e+01 ? ? ? ? ? ?-2.923051e+00 ? -2.424727e+00 ? 8.438965e+00 > ? ? ? ?Atom coordinates: ? ? ? 118 ? ? C ? ? ? -3.461909e+00 ? -6.269758e+00 ? 1.609669e+01 ? ? ? ? ? ?-1.831963e+00 ? -3.317813e+00 ? 8.518000e+00 > ? ? ? ?Atom coordinates: ? ? ? 119 ? ? C ? ? ? -2.090024e+00 ? -6.843897e+00 ? 1.384679e+01 ? ? ? ? ? ?-1.105993e+00 ? -3.621634e+00 ? 7.327407e+00 > ? ? ? ?Atom coordinates: ? ? ? 120 ? ? C ? ? ? 5.739013e-01 ? ?-7.106448e+00 ? 1.399710e+01 ? ? ? ? ? ?3.036955e-01 ? ?-3.760570e+00 ? 7.406948e+00 > ? ? ? ?Atom coordinates: ? ? ? 121 ? ? C ? ? ? 2.027124e+00 ? ?-6.834649e+00 ? 1.176249e+01 ? ? ? ? ? ?1.072708e+00 ? ?-3.616741e+00 ? 6.224441e+00 > ? ? ? ?Atom coordinates: ? ? ? 122 ? ? C ? ? ? 4.401991e+00 ? ?-5.575635e+00 ? 1.191059e+01 ? ? ? ? ? ?2.329433e+00 ? ?-2.950499e+00 ? 6.302815e+00 > ? ? ? ?Atom coordinates: ? ? ? 123 ? ? C ? ? ? 5.450248e+00 ? ?-4.535678e+00 ? 9.669299e+00 ? ? ? ? ? ?2.884147e+00 ? ?-2.400177e+00 ? 5.116773e+00 > ? ? ? ?Atom coordinates: ? ? ? 124 ? ? C ? ? ? 6.726876e+00 ? ?-2.185268e+00 ? 9.813368e+00 ? ? ? ? ? ?3.559709e+00 ? ?-1.156394e+00 ? 5.193011e+00 > ? ? ? ?Atom coordinates: ? ? ? 125 ? ? C ? ? ? 7.031753e+00 ? ?-7.389041e-01 ? 7.560131e+00 ? ? ? ? ? ?3.721044e+00 ? ?-3.910112e-01 ? 4.000649e+00 > ? ? ? ?Atom coordinates: ? ? ? 126 ? ? C ? ? ? 6.790571e+00 ? ?1.921733e+00 ? ?7.697345e+00 ? ? ? ? ? ?3.593415e+00 ? ?1.016937e+00 ? ?4.073259e+00 > ? ? ? ?Atom coordinates: ? ? ? 127 ? ? C ? ? ? 6.257167e+00 ? ?3.291569e+00 ? ?5.446220e+00 ? ? ? ? ? ?3.311150e+00 ? ?1.741823e+00 ? ?2.882015e+00 > ? ? ? ?Atom coordinates: ? ? ? 128 ? ? C ? ? ? 4.576375e+00 ? ?5.382104e+00 ? ?5.576614e+00 ? ? ? ? ? ?2.421713e+00 ? ?2.848087e+00 ? ?2.951017e+00 > ? ? ? ?Atom coordinates: ? ? ? 129 ? ? C ? ? ? 3.375156e+00 ? ?6.213878e+00 ? ?3.325921e+00 ? ? ? ? ? ?1.786055e+00 ? ?3.288243e+00 ? ?1.760002e+00 > ? ? ? ?Atom coordinates: ? ? ? 130 ? ? C ? ? ? 8.174604e-01 ? ?7.025770e+00 ? ?3.452021e+00 ? ? ? ? ? ?4.325814e-01 ? ?3.717877e+00 ? ?1.826731e+00 > ? ? ? ?Atom coordinates: ? ? ? 131 ? ? C ? ? ? -6.438122e-01 ? 7.040666e+00 ? ?1.195826e+00 ? ? ? ? ? ?-3.406908e-01 ? 3.725760e+00 ? ?6.328036e-01 > ? ? ? ?Atom coordinates: ? ? ? 132 ? ? C ? ? ? -2.421845e+00 ? 6.684384e+00 ? ?1.989686e+01 ? ? ? ? ? ?-1.281585e+00 ? 3.537224e+00 ? ?1.052896e+01 > ? ? ? ?Atom coordinates: ? ? ? 133 ? ? C ? ? ? -3.736583e+00 ? 6.060502e+00 ? ?1.765178e+01 ? ? ? ? ? ?-1.977315e+00 ? 3.207079e+00 ? ?9.340922e+00 > ? ? ? ?Atom coordinates: ? ? ? 134 ? ? C ? ? ? -5.739678e+00 ? 4.277664e+00 ? ?1.777963e+01 ? ? ? ? ? ?-3.037307e+00 ? 2.263642e+00 ? ?9.408575e+00 > ? ? ? ?Atom coordinates: ? ? ? 135 ? ? C ? ? ? -6.487476e+00 ? 3.011718e+00 ? ?1.551771e+01 ? ? ? ? ? ?-3.433025e+00 ? 1.593732e+00 ? ?8.211617e+00 > ? ? ? ?Atom coordinates: ? ? ? 136 ? ? C ? ? ? -7.159454e+00 ? 4.328617e-01 ? ?1.565270e+01 ? ? ? ? ? ?-3.788620e+00 ? 2.290606e-01 ? ?8.283053e+00 > ? ? ? ?Atom coordinates: ? ? ? 137 ? ? C ? ? ? -7.102669e+00 ? -1.042588e+00 ? 1.340011e+01 ? ? ? ? ? ?-3.758571e+00 ? -5.517135e-01 ? 7.091032e+00 > ? ? ? ?Atom coordinates: ? ? ? 138 ? ? C ? ? ? -6.226570e+00 ? -3.577114e+00 ? 1.354256e+01 ? ? ? ? ? ?-3.294959e+00 ? -1.892927e+00 ? 7.166416e+00 > ? ? ? ?Atom coordinates: ? ? ? 139 ? ? C ? ? ? -5.359541e+00 ? -4.769833e+00 ? 1.130678e+01 ? ? ? ? ? ?-2.836147e+00 ? -2.524087e+00 ? 5.983291e+00 > ? ? ? ?Atom coordinates: ? ? ? 140 ? ? C ? ? ? -3.223742e+00 ? -6.400570e+00 ? 1.145517e+01 ? ? ? ? ? ?-1.705931e+00 ? -3.387036e+00 ? 6.061813e+00 > ? ? ? ?Atom coordinates: ? ? ? 141 ? ? C ? ? ? -1.831577e+00 ? -6.907283e+00 ? 9.212637e+00 ? ? ? ? ? ?-9.692287e-01 ? -3.655177e+00 ? 4.875117e+00 > ? ? ? ?Atom coordinates: ? ? ? 142 ? ? C ? ? ? 8.347600e-01 ? ?-7.082620e+00 ? 9.363716e+00 ? ? ? ? ? ?4.417359e-01 ? ?-3.747961e+00 ? 4.955065e+00 > ? ? ? ?Atom coordinates: ? ? ? 143 ? ? C ? ? ? 2.283483e+00 ? ?-6.749744e+00 ? 7.115734e+00 ? ? ? ? ? ?1.208367e+00 ? ?-3.571810e+00 ? 3.765484e+00 > ? ? ? ?Atom coordinates: ? ? ? 144 ? ? C ? ? ? 4.598516e+00 ? ?-5.416466e+00 ? 7.265093e+00 ? ? ? ? ? ?2.433430e+00 ? ?-2.866271e+00 ? 3.844522e+00 > ? ? ? ?Atom coordinates: ? ? ? 145 ? ? C ? ? ? 5.624432e+00 ? ?-4.349664e+00 ? 5.021459e+00 ? ? ? ? ? ?2.976321e+00 ? ?-2.301743e+00 ? 2.657242e+00 > ? ? ? ?Atom coordinates: ? ? ? 146 ? ? C ? ? ? 6.820030e+00 ? ?-1.949695e+00 ? 5.165754e+00 ? ? ? ? ? ?3.609005e+00 ? ?-1.031734e+00 ? 2.733599e+00 > ? ? ? ?Atom coordinates: ? ? ? 147 ? ? C ? ? ? 7.076603e+00 ? ?-5.002813e-01 ? 2.920511e+00 ? ? ? ? ? ?3.744777e+00 ? ?-2.647375e-01 ? 1.545468e+00 > ? ? ? ?Atom coordinates: ? ? ? 148 ? ? C ? ? ? 6.746921e+00 ? ?2.160230e+00 ? ?3.057493e+00 ? ? ? ? ? ?3.570317e+00 ? ?1.143145e+00 ? ?1.617955e+00 > ? ? ? ?Atom coordinates: ? ? ? 149 ? ? C ? ? ? 6.155179e+00 ? ?3.504464e+00 ? ?8.051804e-01 ? ? ? ? ? ?3.257181e+00 ? ?1.854482e+00 ? ?4.260831e-01 > ? ? ? ?Atom coordinates: ? ? ? 150 ? ? C ? ? ? 4.410114e+00 ? ?5.531147e+00 ? ?9.353660e-01 ? ? ? ? ? ?2.333732e+00 ? ?2.926957e+00 ? ?4.949743e-01 > ? ? ? ?Atom coordinates: ? ? ? 151 ? ? C ? ? ? 3.176603e+00 ? ?6.323667e+00 ? ?-1.321923e+00 ? ? ? ? ? 1.680986e+00 ? ?3.346340e+00 ? ?-6.995314e-01 > ? ? ? ?Atom coordinates: ? ? ? 152 ? ? C ? ? ? 5.998474e-01 ? ?7.044615e+00 ? ?-1.195871e+00 ? ? ? ? ? 3.174255e-01 ? ?3.727849e+00 ? ?-6.328276e-01 > ? ? ? ?Atom coordinates: ? ? ? 153 ? ? C ? ? ? -8.613482e-01 ? 7.020499e+00 ? ?-3.452135e+00 ? ? ? ? ? -4.558058e-01 ? 3.715088e+00 ? ?-1.826791e+00 > ? ? ? ?Atom coordinates: ? ? ? 154 ? ? C ? ? ? -2.611536e+00 ? 6.591032e+00 ? ?1.525194e+01 ? ? ? ? ? ?-1.381965e+00 ? 3.487824e+00 ? ?8.070979e+00 > ? ? ? ?Atom coordinates: ? ? ? 155 ? ? C ? ? ? -3.921444e+00 ? 5.937710e+00 ? ?1.299563e+01 ? ? ? ? ? ?-2.075139e+00 ? 3.142101e+00 ? ?6.876990e+00 > ? ? ? ?Atom coordinates: ? ? ? 156 ? ? C ? ? ? -5.862268e+00 ? 4.081197e+00 ? ?1.312334e+01 ? ? ? ? ? ?-3.102178e+00 ? 2.159676e+00 ? ?6.944575e+00 > ? ? ? ?Atom coordinates: ? ? ? 157 ? ? C ? ? ? -6.572845e+00 ? 2.803392e+00 ? ?1.087935e+01 ? ? ? ? ? ?-3.478199e+00 ? 1.483491e+00 ? ?5.757106e+00 > ? ? ? ?Atom coordinates: ? ? ? 158 ? ? C ? ? ? -7.161261e+00 ? 1.833778e-01 ? ?1.101424e+01 ? ? ? ? ? ?-3.789576e+00 ? 9.703935e-02 ? ?5.828486e+00 > ? ? ? ?Atom coordinates: ? ? ? 159 ? ? C ? ? ? -7.031925e+00 ? -1.284997e+00 ? 8.763616e+00 ? ? ? ? ? ?-3.721134e+00 ? -6.799911e-01 ? 4.637506e+00 > ? ? ? ?Atom coordinates: ? ? ? 160 ? ? C ? ? ? -6.076105e+00 ? -3.778724e+00 ? 8.907004e+00 ? ? ? ? ? ?-3.215336e+00 ? -1.999615e+00 ? 4.713383e+00 > ? ? ? ?Atom coordinates: ? ? ? 161 ? ? C ? ? ? -5.163230e+00 ? -4.947343e+00 ? 6.657767e+00 ? ? ? ? ? ?-2.732264e+00 ? -2.618021e+00 ? 3.523139e+00 > ? ? ? ?Atom coordinates: ? ? ? 162 ? ? C ? ? ? -2.982508e+00 ? -6.496368e+00 ? 6.806612e+00 ? ? ? ? ? ?-1.578275e+00 ? -3.437730e+00 ? 3.601904e+00 > ? ? ? ?Atom coordinates: ? ? ? 163 ? ? C ? ? ? -1.579568e+00 ? -6.972066e+00 ? 4.567062e+00 ? ? ? ? ? ?-8.358716e-01 ? -3.689458e+00 ? 2.416785e+00 > ? ? ? ?Atom coordinates: ? ? ? 164 ? ? C ? ? ? 1.102748e+00 ? ?-7.055420e+00 ? 4.717575e+00 ? ? ? ? ? ?5.835489e-01 ? ?-3.733567e+00 ? 2.496433e+00 > ? ? ? ?Atom coordinates: ? ? ? 165 ? ? C ? ? ? 2.532086e+00 ? ?-6.671219e+00 ? 2.477846e+00 ? ? ? ? ? ?1.339922e+00 ? ?-3.530257e+00 ? 1.311220e+00 > ? ? ? ?Atom coordinates: ? ? ? 166 ? ? C ? ? ? 4.808029e+00 ? ?-5.257682e+00 ? 2.626199e+00 ? ? ? ? ? ?2.544299e+00 ? ?-2.782245e+00 ? 1.389725e+00 > ? ? ? ?Atom coordinates: ? ? ? 167 ? ? C ? ? ? 5.789077e+00 ? ?-4.148638e+00 ? 3.807144e-01 ? ? ? ? ? ?3.063448e+00 ? ?-2.195364e+00 ? 2.014654e-01 > ? ? ? ?Atom coordinates: ? ? ? 168 ? ? C ? ? ? 6.897082e+00 ? ?-1.716314e+00 ? 5.241712e-01 ? ? ? ? ? ?3.649778e+00 ? ?-9.082343e-01 ? 2.773794e-01 > ? ? ? ?Atom coordinates: ? ? ? 169 ? ? C ? ? ? 7.108252e+00 ? ?-2.555243e-01 ? -1.725570e+00 ? ? ? ? ? 3.761525e+00 ? ?-1.352177e-01 ? -9.131323e-01 > ? ? ? ?Atom coordinates: ? ? ? 170 ? ? C ? ? ? 6.685333e+00 ? ?2.387161e+00 ? ?-1.589244e+00 ? ? ? ? ? 3.537726e+00 ? ?1.263231e+00 ? ?-8.409915e-01 > ? ? ? ?Atom coordinates: ? ? ? 171 ? ? C ? ? ? 6.058839e+00 ? ?3.712911e+00 ? ?-3.840314e+00 ? ? ? ? ? 3.206199e+00 ? ?1.964788e+00 ? ?-2.032207e+00 > ? ? ? ?Atom coordinates: ? ? ? 172 ? ? C ? ? ? 4.239292e+00 ? ?5.686184e+00 ? ?-3.711295e+00 ? ? ? ? ? 2.243337e+00 ? ?3.008999e+00 ? ?-1.963933e+00 > ? ? ? ?Atom coordinates: ? ? ? 173 ? ? C ? ? ? 2.982612e+00 ? ?6.430110e+00 ? ?-5.962542e+00 ? ? ? ? ? 1.578330e+00 ? ?3.402667e+00 ? ?-3.155241e+00 > ? ? ? ?Atom coordinates: ? ? ? 174 ? ? C ? ? ? 3.780427e-01 ? ?7.064527e+00 ? ?-5.836980e+00 ? ? ? ? ? 2.000516e-01 ? ?3.738386e+00 ? ?-3.088797e+00 > ? ? ? ?Atom coordinates: ? ? ? 175 ? ? C ? ? ? -1.083070e+00 ? 6.976389e+00 ? ?-8.094626e+00 ? ? ? ? ? -5.731357e-01 ? 3.691746e+00 ? ?-4.283492e+00 > ? ? ? ?Atom coordinates: ? ? ? 176 ? ? C ? ? ? -2.823572e+00 ? 6.510420e+00 ? ?1.061438e+01 ? ? ? ? ? ?-1.494170e+00 ? 3.445166e+00 ? ?5.616888e+00 > ? ? ? ?Atom coordinates: ? ? ? 177 ? ? C ? ? ? -4.099401e+00 ? 5.791166e+00 ? ?8.354661e+00 ? ? ? ? ? ?-2.169310e+00 ? 3.064553e+00 ? ?4.421096e+00 > ? ? ? ?Atom coordinates: ? ? ? 178 ? ? C ? ? ? -5.965162e+00 ? 3.880462e+00 ? ?8.483927e+00 ? ? ? ? ? ?-3.156628e+00 ? 2.053452e+00 ? ?4.489501e+00 > ? ? ? ?Atom coordinates: ? ? ? 179 ? ? C ? ? ? -6.640076e+00 ? 2.574046e+00 ? ?6.228402e+00 ? ? ? ? ? ?-3.513777e+00 ? 1.362126e+00 ? ?3.295928e+00 > ? ? ? ?Atom coordinates: ? ? ? 180 ? ? C ? ? ? -7.135546e+00 ? -5.762318e-02 ? 6.364085e+00 ? ? ? ? ? ?-3.775968e+00 ? -3.049287e-02 ? 3.367729e+00 > ? ? ? ?Atom coordinates: ? ? ? 181 ? ? C ? ? ? -6.972438e+00 ? -1.520418e+00 ? 4.119826e+00 ? ? ? ? ? ?-3.689655e+00 ? -8.045707e-01 ? 2.180118e+00 > ? ? ? ?Atom coordinates: ? ? ? 182 ? ? C ? ? ? -5.926700e+00 ? -3.992440e+00 ? 4.262875e+00 ? ? ? ? ? ?-3.136275e+00 ? -2.112708e+00 ? 2.255816e+00 > ? ? ? ?Atom coordinates: ? ? ? 183 ? ? C ? ? ? -4.972209e+00 ? -5.120234e+00 ? 2.020233e+00 ? ? ? ? ? ?-2.631180e+00 ? -2.709511e+00 ? 1.069061e+00 > ? ? ? ?Atom coordinates: ? ? ? 184 ? ? C ? ? ? -2.738406e+00 ? -6.596528e+00 ? 2.169042e+00 ? ? ? ? ? ?-1.449102e+00 ? -3.490732e+00 ? 1.147807e+00 > ? ? ? ?Atom coordinates: ? ? ? 185 ? ? C ? ? ? -1.314208e+00 ? -7.014830e+00 ? -7.540157e-02 ? ? ? ? ? -6.954487e-01 ? -3.712088e+00 ? -3.990079e-02 > ? ? ? ?Atom coordinates: ? ? ? 186 ? ? C ? ? ? 1.358326e+00 ? ?-7.006303e+00 ? 7.552744e-02 ? ? ? ? ? ?7.187953e-01 ? ?-3.707576e+00 ? 3.996740e-02 > ? ? ? ?Atom coordinates: ? ? ? 187 ? ? C ? ? ? 2.779934e+00 ? ?-6.578961e+00 ? -2.168966e+00 ? ? ? ? ? 1.471078e+00 ? ?-3.481436e+00 ? -1.147768e+00 > ? ? ? ?Atom coordinates: ? ? ? 188 ? ? C ? ? ? 5.004705e+00 ? ?-5.088978e+00 ? -2.020046e+00 ? ? ? ? ? 2.648376e+00 ? ?-2.692971e+00 ? -1.068962e+00 > ? ? ? ?Atom coordinates: ? ? ? 189 ? ? C ? ? ? 5.952214e+00 ? ?-3.955227e+00 ? -4.262691e+00 ? ? ? ? ? 3.149776e+00 ? ?-2.093016e+00 ? -2.255719e+00 > ? ? ? ?Atom coordinates: ? ? ? 190 ? ? C ? ? ? 6.981555e+00 ? ?-1.476985e+00 ? -4.119639e+00 ? ? ? ? ? 3.694480e+00 ? ?-7.815867e-01 ? -2.180019e+00 > ? ? ? ?Atom coordinates: ? ? ? 191 ? ? C ? ? ? 7.134878e+00 ? ?-1.297296e-02 ? -6.364315e+00 ? ? ? ? ? 3.775615e+00 ? ?-6.864995e-03 ? -3.367850e+00 > ? ? ? ?Atom coordinates: ? ? ? 192 ? ? C ? ? ? 6.621993e+00 ? ?2.614662e+00 ? ?-6.228537e+00 ? ? ? ? ? 3.504208e+00 ? ?1.383620e+00 ? ?-3.296000e+00 > ? ? ? ?Atom coordinates: ? ? ? 193 ? ? C ? ? ? 5.939009e+00 ? ?3.916766e+00 ? ?-8.484180e+00 ? ? ? ? ? 3.142788e+00 ? ?2.072663e+00 ? ?-4.489635e+00 > ? ? ? ?Atom coordinates: ? ? ? 194 ? ? C ? ? ? 4.062488e+00 ? ?5.816212e+00 ? ?-8.354720e+00 ? ? ? ? ? 2.149776e+00 ? ?3.077807e+00 ? ?-4.421127e+00 > ? ? ? ?Atom coordinates: ? ? ? 195 ? ? C ? ? ? 2.782225e+00 ? ?6.527387e+00 ? ?-1.061430e+01 ? ? ? ? ? 1.472290e+00 ? ?3.454145e+00 ? ?-5.616844e+00 > ? ? ? ?Atom coordinates: ? ? ? 196 ? ? C ? ? ? 1.561951e-01 ? ?7.071997e+00 ? ?-1.048912e+01 ? ? ? ? ? 8.265488e-02 ? ?3.742340e+00 ? ?-5.550601e+00 > ? ? ? ?Atom coordinates: ? ? ? 197 ? ? C ? ? ? -5.855032e-02 ? 7.056858e+00 ? ?-1.512598e+01 ? ? ? ? ? -3.098350e-02 ? 3.734328e+00 ? ?-8.004322e+00 > ? ? ? ?Atom coordinates: ? ? ? 198 ? ? C ? ? ? -2.900116e-01 ? 7.062939e+00 ? ?-1.977301e+01 ? ? ? ? ? -1.534675e-01 ? 3.737546e+00 ? ?-1.046343e+01 > ? ? ? ?Atom coordinates: ? ? ? 199 ? ? C ? ? ? -4.998591e-01 ? 7.024401e+00 ? ?-2.442961e+01 ? ? ? ? ? -2.645140e-01 ? 3.717153e+00 ? ?-1.292759e+01 > ? ? ? ?Atom coordinates: ? ? ? 200 ? ? C ? ? ? -7.137715e-01 ? 6.982199e+00 ? ?-2.905225e+01 ? ? ? ? ? -3.777116e-01 ? 3.694821e+00 ? ?-1.537379e+01 > ? ? ? ?Atom coordinates: ? ? ? 201 ? ? C ? ? ? -9.586945e-01 ? 6.925406e+00 ? ?-3.372217e+01 ? ? ? ? ? -5.073193e-01 ? 3.664767e+00 ? ?-1.784500e+01 > ? ? ? ?Atom coordinates: ? ? ? 202 ? ? C ? ? ? -3.022520e+00 ? 6.410791e+00 ? ?5.962338e+00 ? ? ? ? ? ?-1.599449e+00 ? 3.392444e+00 ? ?3.155134e+00 > ? ? ? ?Atom coordinates: ? ? ? 203 ? ? C ? ? ? -4.275278e+00 ? 5.659772e+00 ? ?3.711307e+00 ? ? ? ? ? ?-2.262380e+00 ? 2.995022e+00 ? ?1.963939e+00 > ? ? ? ?Atom coordinates: ? ? ? 204 ? ? C ? ? ? -6.083538e+00 ? 3.675922e+00 ? ?3.840561e+00 ? ? ? ? ? ?-3.219270e+00 ? 1.945214e+00 ? ?2.032338e+00 > ? ? ? ?Atom coordinates: ? ? ? 205 ? ? C ? ? ? -6.701595e+00 ? 2.345661e+00 ? ?1.589520e+00 ? ? ? ? ? ?-3.546331e+00 ? 1.241270e+00 ? ?8.411376e-01 > ? ? ? ?Atom coordinates: ? ? ? 206 ? ? C ? ? ? -7.107982e+00 ? -2.998817e-01 ? 1.725881e+00 ? ? ? ? ? ?-3.761382e+00 ? -1.586906e-01 ? 9.132968e-01 > ? ? ? ?Atom coordinates: ? ? ? 207 ? ? C ? ? ? -6.887304e+00 ? -1.759788e+00 ? -5.242351e-01 ? ? ? ? ? -3.644604e+00 ? -9.312395e-01 ? -2.774133e-01 > ? ? ? ?Atom coordinates: ? ? ? 208 ? ? C ? ? ? -5.762326e+00 ? -4.184616e+00 ? -3.805627e-01 ? ? ? ? ? -3.049292e+00 ? -2.214403e+00 ? -2.013851e-01 > ? ? ? ?Atom coordinates: ? ? ? 209 ? ? C ? ? ? -4.774997e+00 ? -5.288177e+00 ? -2.626521e+00 ? ? ? ? ? -2.526820e+00 ? -2.798383e+00 ? -1.389895e+00 > ? ? ? ?Atom coordinates: ? ? ? 210 ? ? C ? ? ? -2.490020e+00 ? -6.687015e+00 ? -2.477712e+00 ? ? ? ? ? -1.317662e+00 ? -3.538616e+00 ? -1.311149e+00 > ? ? ? ?Atom coordinates: ? ? ? 211 ? ? C ? ? ? -1.058262e+00 ? -7.062090e+00 ? -4.717535e+00 ? ? ? ? ? -5.600084e-01 ? -3.737097e+00 ? -2.496412e+00 > ? ? ? ?Atom coordinates: ? ? ? 212 ? ? C ? ? ? 1.623484e+00 ? ?-6.961797e+00 ? -4.567007e+00 ? ? ? ? ? 8.591107e-01 ? ?-3.684024e+00 ? -2.416756e+00 > ? ? ? ?Atom coordinates: ? ? ? 213 ? ? C ? ? ? 3.023283e+00 ? ?-6.477255e+00 ? -6.806483e+00 ? ? ? ? ? 1.599852e+00 ? ?-3.427616e+00 ? -3.601836e+00 > ? ? ? ?Atom coordinates: ? ? ? 214 ? ? C ? ? ? 5.194497e+00 ? ?-4.914751e+00 ? -6.657678e+00 ? ? ? ? ? 2.748809e+00 ? ?-2.600774e+00 ? -3.523091e+00 > ? ? ? ?Atom coordinates: ? ? ? 215 ? ? C ? ? ? 6.100029e+00 ? ?-3.740453e+00 ? -8.906890e+00 ? ? ? ? ? 3.227996e+00 ? ?-1.979363e+00 ? -4.713323e+00 > ? ? ? ?Atom coordinates: ? ? ? 216 ? ? C ? ? ? 7.040207e+00 ? ?-1.240718e+00 ? -8.763588e+00 ? ? ? ? ? 3.725517e+00 ? ?-6.565599e-01 ? -4.637491e+00 > ? ? ? ?Atom coordinates: ? ? ? 217 ? ? C ? ? ? 7.160387e+00 ? ?2.286161e-01 ? ?-1.101411e+01 ? ? ? ? ? 3.789113e+00 ? ?1.209784e-01 ? ?-5.828414e+00 > ? ? ? ?Atom coordinates: ? ? ? 218 ? ? C ? ? ? 6.554904e+00 ? ?2.844519e+00 ? ?-1.087931e+01 ? ? ? ? ? 3.468706e+00 ? ?1.505254e+00 ? ?-5.757080e+00 > ? ? ? ?Atom coordinates: ? ? ? 219 ? ? C ? ? ? 5.836305e+00 ? ?4.117011e+00 ? ?-1.312303e+01 ? ? ? ? ? 3.088440e+00 ? ?2.178628e+00 ? ?-6.944408e+00 > ? ? ? ?Atom coordinates: ? ? ? 220 ? ? C ? ? ? 3.882525e+00 ? ?5.960188e+00 ? ?-1.299520e+01 ? ? ? ? ? 2.054544e+00 ? ?3.153995e+00 ? ?-6.876765e+00 > ? ? ? ?Atom coordinates: ? ? ? 221 ? ? C ? ? ? 2.569358e+00 ? ?6.605212e+00 ? ?-1.525216e+01 ? ? ? ? ? 1.359646e+00 ? ?3.495328e+00 ? ?-8.071098e+00 > ? ? ? ?Atom coordinates: ? ? ? 222 ? ? C ? ? ? 3.698421e+00 ? ?6.083935e+00 ? ?-1.765179e+01 ? ? ? ? ? 1.957120e+00 ? ?3.219480e+00 ? ?-9.340923e+00 > ? ? ? ?Atom coordinates: ? ? ? 223 ? ? C ? ? ? 2.379807e+00 ? ?6.699339e+00 ? ?-1.989683e+01 ? ? ? ? ? 1.259340e+00 ? ?3.545137e+00 ? ?-1.052895e+01 > ? ? ? ?Atom coordinates: ? ? ? 224 ? ? C ? ? ? 3.512531e+00 ? ?6.187597e+00 ? ?-2.228275e+01 ? ? ? ? ? 1.858751e+00 ? ?3.274335e+00 ? ?-1.179152e+01 > ? ? ? ?Atom coordinates: ? ? ? 225 ? ? C ? ? ? 2.158327e+00 ? ?6.759659e+00 ? ?-2.455435e+01 ? ? ? ? ? 1.142137e+00 ? ?3.577057e+00 ? ?-1.299360e+01 > ? ? ? ?Atom coordinates: ? ? ? 226 ? ? C ? ? ? 3.319355e+00 ? ?6.323413e+00 ? ?-2.693152e+01 ? ? ? ? ? 1.756527e+00 ? ?3.346206e+00 ? ?-1.425155e+01 > ? ? ? ?Atom coordinates: ? ? ? 227 ? ? C ? ? ? 1.943791e+00 ? ?6.794569e+00 ? ?-2.917610e+01 ? ? ? ? ? 1.028610e+00 ? ?3.595531e+00 ? ?-1.543933e+01 > ? ? ? ?Atom coordinates: ? ? ? 228 ? ? C ? ? ? 3.114128e+00 ? ?6.355936e+00 ? ?-3.159155e+01 ? ? ? ? ? 1.647926e+00 ? ?3.363416e+00 ? ?-1.671753e+01 > ? ? ? ?Atom coordinates: ? ? ? 229 ? ? C ? ? ? 1.745748e+00 ? ?6.830156e+00 ? ?-3.383003e+01 ? ? ? ? ? 9.238101e-01 ? ?3.614363e+00 ? ?-1.790208e+01 > ? ? ? ?Atom coordinates: ? ? ? 230 ? ? C ? ? ? 2.938355e+00 ? ?6.472880e+00 ? ?-3.620016e+01 ? ? ? ? ? 1.554910e+00 ? ?3.425300e+00 ? ?-1.915630e+01 > ? ? ? ?Atom coordinates: ? ? ? 231 ? ? C ? ? ? -3.215938e+00 ? 6.303391e+00 ? ?1.321910e+00 ? ? ? ? ? ?-1.701801e+00 ? 3.335611e+00 ? ?6.995246e-01 > ? ? ? ?Atom coordinates: ? ? ? 232 ? ? C ? ? ? -4.444364e+00 ? 5.503261e+00 ? ?-9.354769e-01 ? ? ? ? ? -2.351856e+00 ? 2.912200e+00 ? ?-4.950331e-01 > ? ? ? ?Atom coordinates: ? ? ? 233 ? ? C ? ? ? -6.176851e+00 ? 3.465882e+00 ? ?-8.052728e-01 ? ? ? ? ? -3.268649e+00 ? 1.834066e+00 ? ?-4.261320e-01 > ? ? ? ?Atom coordinates: ? ? ? 234 ? ? C ? ? ? -6.760237e+00 ? 2.117801e+00 ? ?-3.057819e+00 ? ? ? ? ? -3.577363e+00 ? 1.120692e+00 ? ?-1.618128e+00 > ? ? ? ?Atom coordinates: ? ? ? 235 ? ? C ? ? ? -7.075701e+00 ? -5.450118e-01 ? -2.921106e+00 ? ? ? ? ? -3.744300e+00 ? -2.884078e-01 ? -1.545783e+00 > ? ? ? ?Atom coordinates: ? ? ? 236 ? ? C ? ? ? -6.810163e+00 ? -1.992568e+00 ? -5.165278e+00 ? ? ? ? ? -3.603783e+00 ? -1.054422e+00 ? -2.733347e+00 > ? ? ? ?Atom coordinates: ? ? ? 237 ? ? C ? ? ? -5.598837e+00 ? -4.386745e+00 ? -5.021806e+00 ? ? ? ? ? -2.962777e+00 ? -2.321365e+00 ? -2.657425e+00 > ? ? ? ?Atom coordinates: ? ? ? 238 ? ? C ? ? ? -4.566188e+00 ? -5.446302e+00 ? -7.264367e+00 ? ? ? ? ? -2.416322e+00 ? -2.882059e+00 ? -3.844137e+00 > ? ? ? ?Atom coordinates: ? ? ? 239 ? ? C ? ? ? -2.240695e+00 ? -6.763640e+00 ? -7.115380e+00 ? ? ? ? ? -1.185725e+00 ? -3.579164e+00 ? -3.765297e+00 > ? ? ? ?Atom coordinates: ? ? ? 240 ? ? C ? ? ? -7.899656e-01 ? -7.087330e+00 ? -9.363564e+00 ? ? ? ? ? -4.180318e-01 ? -3.750454e+00 ? -4.954985e+00 > ? ? ? ?Atom coordinates: ? ? ? 241 ? ? C ? ? ? 1.875022e+00 ? ?-6.895258e+00 ? -9.212499e+00 ? ? ? ? ? 9.922187e-01 ? ?-3.648814e+00 ? -4.875044e+00 > ? ? ? ?Atom coordinates: ? ? ? 242 ? ? C ? ? ? 3.263922e+00 ? ?-6.379795e+00 ? -1.145516e+01 ? ? ? ? ? 1.727193e+00 ? ?-3.376042e+00 ? -6.061808e+00 > ? ? ? ?Atom coordinates: ? ? ? 243 ? ? C ? ? ? 5.389588e+00 ? ?-4.735975e+00 ? -1.130679e+01 ? ? ? ? ? 2.852047e+00 ? ?-2.506170e+00 ? -5.983295e+00 > ? ? ? ?Atom coordinates: ? ? ? 244 ? ? C ? ? ? 6.249137e+00 ? ?-3.537937e+00 ? -1.354249e+01 ? ? ? ? ? 3.306901e+00 ? ?-1.872196e+00 ? -7.166378e+00 > ? ? ? ?Atom coordinates: ? ? ? 245 ? ? C ? ? ? 7.109322e+00 ? ?-9.977841e-01 ? -1.340003e+01 ? ? ? ? ? 3.762091e+00 ? ?-5.280046e-01 ? -7.090989e+00 > ? ? ? ?Atom coordinates: ? ? ? 246 ? ? C ? ? ? 7.156686e+00 ? ?4.779114e-01 ? ?-1.565259e+01 ? ? ? ? ? 3.787155e+00 ? ?2.528998e-01 ? ?-8.282993e+00 > ? ? ? ?Atom coordinates: ? ? ? 247 ? ? C ? ? ? 6.468454e+00 ? ?3.052562e+00 ? ?-1.551750e+01 ? ? ? ? ? 3.422958e+00 ? ?1.615346e+00 ? ?-8.211508e+00 > ? ? ? ?Atom coordinates: ? ? ? 248 ? ? C ? ? ? 5.712540e+00 ? ?4.313871e+00 ? ?-1.777952e+01 ? ? ? ? ? 3.022946e+00 ? ?2.282802e+00 ? ?-9.408519e+00 > ? ? ? ?Atom coordinates: ? ? ? 249 ? ? C ? ? ? 6.396354e+00 ? ?3.286860e+00 ? ?-2.015831e+01 ? ? ? ? ? 3.384804e+00 ? ?1.739331e+00 ? ?-1.066732e+01 > ? ? ? ?Atom coordinates: ? ? ? 250 ? ? C ? ? ? 5.571632e+00 ? ?4.499326e+00 ? ?-2.241132e+01 ? ? ? ? ? 2.948381e+00 ? ?2.380940e+00 ? ?-1.185956e+01 > ? ? ? ?Atom coordinates: ? ? ? 251 ? ? C ? ? ? 6.302152e+00 ? ?3.494172e+00 ? ?-2.481997e+01 ? ? ? ? ? 3.334955e+00 ? ?1.849036e+00 ? ?-1.313416e+01 > ? ? ? ?Atom coordinates: ? ? ? 252 ? ? C ? ? ? 5.469911e+00 ? ?4.686257e+00 ? ?-2.705826e+01 ? ? ? ? ? 2.894552e+00 ? ?2.479860e+00 ? ?-1.431862e+01 > ? ? ? ?Atom coordinates: ? ? ? 253 ? ? C ? ? ? 6.188252e+00 ? ?3.674748e+00 ? ?-2.944602e+01 ? ? ? ? ? 3.274682e+00 ? ?1.944593e+00 ? ?-1.558216e+01 > ? ? ? ?Atom coordinates: ? ? ? 254 ? ? C ? ? ? 5.294246e+00 ? ?4.824974e+00 ? ?-3.173506e+01 ? ? ? ? ? 2.801594e+00 ? ?2.553266e+00 ? ?-1.679347e+01 > ? ? ? ?Atom coordinates: ? ? ? 255 ? ? C ? ? ? 6.118383e+00 ? ?3.925229e+00 ? ?-3.412533e+01 ? ? ? ? ? 3.237709e+00 ? ?2.077142e+00 ? ?-1.805835e+01 > ? ? ? ?Atom coordinates: ? ? ? 256 ? ? C ? ? ? 5.179580e+00 ? ?5.098182e+00 ? ?-3.631140e+01 ? ? ? ? ? 2.740916e+00 ? ?2.697842e+00 ? ?-1.921517e+01 > ? ? ? ?Atom coordinates: ? ? ? 257 ? ? C ? ? ? -3.413839e+00 ? 6.192497e+00 ? ?-3.326044e+00 ? ? ? ? ? -1.806526e+00 ? 3.276928e+00 ? ?-1.760067e+00 > ? ? ? ?Atom coordinates: ? ? ? 258 ? ? C ? ? ? -4.609866e+00 ? 5.353367e+00 ? ?-5.576707e+00 ? ? ? ? ? -2.439436e+00 ? 2.832880e+00 ? ?-2.951066e+00 > ? ? ? ?Atom coordinates: ? ? ? 259 ? ? C ? ? ? -6.277590e+00 ? 3.252391e+00 ? ?-5.446328e+00 ? ? ? ? ? -3.321958e+00 ? 1.721091e+00 ? ?-2.882072e+00 > ? ? ? ?Atom coordinates: ? ? ? 260 ? ? C ? ? ? -6.802505e+00 ? 1.879374e+00 ? ?-7.697437e+00 ? ? ? ? ? -3.599731e+00 ? 9.945217e-01 ? ?-4.073308e+00 > ? ? ? ?Atom coordinates: ? ? ? 261 ? ? C ? ? ? -7.027027e+00 ? -7.826600e-01 ? -7.559925e+00 ? ? ? ? ? -3.718543e+00 ? -4.141658e-01 ? -4.000540e+00 > ? ? ? ?Atom coordinates: ? ? ? 262 ? ? C ? ? ? -6.712638e+00 ? -2.227277e+00 ? -9.813376e+00 ? ? ? ? ? -3.552175e+00 ? -1.178624e+00 ? -5.193015e+00 > ? ? ? ?Atom coordinates: ? ? ? 263 ? ? C ? ? ? -5.422716e+00 ? -4.570528e+00 ? -9.669259e+00 ? ? ? ? ? -2.869578e+00 ? -2.418619e+00 ? -5.116751e+00 > ? ? ? ?Atom coordinates: ? ? ? 264 ? ? C ? ? ? -4.368288e+00 ? -5.605101e+00 ? -1.191116e+01 ? ? ? ? ? -2.311599e+00 ? -2.966092e+00 ? -6.303116e+00 > ? ? ? ?Atom coordinates: ? ? ? 265 ? ? C ? ? ? -1.984459e+00 ? -6.848008e+00 ? -1.176278e+01 ? ? ? ? ? -1.050130e+00 ? -3.623810e+00 ? -6.224598e+00 > ? ? ? ?Atom coordinates: ? ? ? 266 ? ? C ? ? ? -5.294222e-01 ? -7.112085e+00 ? -1.399749e+01 ? ? ? ? ? -2.801582e-01 ? -3.763553e+00 ? -7.407155e+00 > ? ? ? ?Atom coordinates: ? ? ? 267 ? ? C ? ? ? 2.132884e+00 ? ?-6.830575e+00 ? -1.384670e+01 ? ? ? ? ? 1.128674e+00 ? ?-3.614585e+00 ? -7.327359e+00 > ? ? ? ?Atom coordinates: ? ? ? 268 ? ? C ? ? ? 3.501128e+00 ? ?-6.247118e+00 ? -1.609648e+01 ? ? ? ? ? 1.852717e+00 ? ?-3.305832e+00 ? -8.517892e+00 > ? ? ? ?Atom coordinates: ? ? ? 269 ? ? C ? ? ? 5.552561e+00 ? ?-4.547054e+00 ? -1.594723e+01 ? ? ? ? ? 2.938289e+00 ? ?-2.406197e+00 ? -8.438908e+00 > ? ? ? ?Atom coordinates: ? ? ? 270 ? ? C ? ? ? 6.392767e+00 ? ?-3.327108e+00 ? -1.819791e+01 ? ? ? ? ? 3.382907e+00 ? ?-1.760630e+00 ? -9.629920e+00 > ? ? ? ?Atom coordinates: ? ? ? 271 ? ? C ? ? ? 7.165565e+00 ? ?-7.537033e-01 ? -1.805581e+01 ? ? ? ? ? 3.791854e+00 ? ?-3.988426e-01 ? -9.554722e+00 > ? ? ? ?Atom coordinates: ? ? ? 272 ? ? C ? ? ? 7.179265e+00 ? ?7.113777e-01 ? ?-2.029052e+01 ? ? ? ? ? 3.799103e+00 ? ?3.764449e-01 ? ?-1.073728e+01 > ? ? ? ?Atom coordinates: ? ? ? 273 ? ? C ? ? ? 7.194703e+00 ? ?-5.217761e-01 ? -2.268855e+01 ? ? ? ? ? 3.807273e+00 ? ?-2.761120e-01 ? -1.200626e+01 > ? ? ? ?Atom coordinates: ? ? ? 274 ? ? C ? ? ? 7.174248e+00 ? ?9.575596e-01 ? ?-2.495151e+01 ? ? ? ? ? 3.796448e+00 ? ?5.067187e-01 ? ?-1.320377e+01 > ? ? ? ?Atom coordinates: ? ? ? 275 ? ? C ? ? ? 7.260888e+00 ? ?-2.653858e-01 ? -2.732649e+01 ? ? ? ? ? 3.842296e+00 ? ?-1.404361e-01 ? -1.446056e+01 > ? ? ? ?Atom coordinates: ? ? ? 276 ? ? C ? ? ? 7.126366e+00 ? ?1.196650e+00 ? ?-2.957517e+01 ? ? ? ? ? 3.771111e+00 ? ?6.332401e-01 ? ?-1.565050e+01 > ? ? ? ?Atom coordinates: ? ? ? 277 ? ? C ? ? ? 7.255550e+00 ? ?-1.808136e-02 ? -3.200312e+01 ? ? ? ? ? 3.839471e+00 ? ?-9.568244e-03 ? -1.693532e+01 > ? ? ? ?Atom coordinates: ? ? ? 278 ? ? C ? ? ? 7.209884e+00 ? ?1.418474e+00 ? ?-3.423150e+01 ? ? ? ? ? 3.815306e+00 ? ?7.506240e-01 ? ?-1.811453e+01 > ? ? ? ?Atom coordinates: ? ? ? 279 ? ? C ? ? ? 7.559059e+00 ? ?1.069092e-01 ? ?-3.655006e+01 ? ? ? ? ? 4.000082e+00 ? ?5.657390e-02 ? ?-1.934146e+01 > ? ? ? ?Atom coordinates: ? ? ? 280 ? ? C ? ? ? -3.594299e+00 ? 6.066406e+00 ? ?-7.967701e+00 ? ? ? ? ? -1.902021e+00 ? 3.210204e+00 ? ?-4.216326e+00 > ? ? ? ?Atom coordinates: ? ? ? 281 ? ? C ? ? ? -4.769891e+00 ? 5.188534e+00 ? ?-1.022770e+01 ? ? ? ? ? -2.524118e+00 ? 2.745654e+00 ? ?-5.412268e+00 > ? ? ? ?Atom coordinates: ? ? ? 282 ? ? C ? ? ? -6.361881e+00 ? 3.034251e+00 ? ?-1.009638e+01 ? ? ? ? ? -3.366562e+00 ? 1.605656e+00 ? ?-5.342774e+00 > ? ? ? ?Atom coordinates: ? ? ? 283 ? ? C ? ? ? -6.853176e+00 ? 1.653297e+00 ? ?-1.234235e+01 ? ? ? ? ? -3.626544e+00 ? 8.748873e-01 ? ?-6.531292e+00 > ? ? ? ?Atom coordinates: ? ? ? 284 ? ? C ? ? ? -6.987485e+00 ? -1.032315e+00 ? -1.220531e+01 ? ? ? ? ? -3.697618e+00 ? -5.462776e-01 ? -6.458774e+00 > ? ? ? ?Atom coordinates: ? ? ? 285 ? ? C ? ? ? -6.611357e+00 ? -2.456411e+00 ? -1.444685e+01 ? ? ? ? ? -3.498580e+00 ? -1.299877e+00 ? -7.644945e+00 > ? ? ? ?Atom coordinates: ? ? ? 286 ? ? C ? ? ? -5.244072e+00 ? -4.753463e+00 ? -1.430258e+01 ? ? ? ? ? -2.775043e+00 ? -2.515424e+00 ? -7.568599e+00 > ? ? ? ?Atom coordinates: ? ? ? 287 ? ? C ? ? ? -4.138356e+00 ? -5.745701e+00 ? -1.655646e+01 ? ? ? ? ? -2.189924e+00 ? -3.040494e+00 ? -8.761301e+00 > ? ? ? ?Atom coordinates: ? ? ? 288 ? ? C ? ? ? -1.732788e+00 ? -6.895262e+00 ? -1.640701e+01 ? ? ? ? ? -9.169520e-01 ? -3.648815e+00 ? -8.682216e+00 > ? ? ? ?Atom coordinates: ? ? ? 289 ? ? C ? ? ? -2.701985e-01 ? -7.136057e+00 ? -1.865204e+01 ? ? ? ? ? -1.429829e-01 ? -3.776238e+00 ? -9.870235e+00 > ? ? ? ?Atom coordinates: ? ? ? 290 ? ? C ? ? ? 2.394322e+00 ? ?-6.759440e+00 ? -1.850161e+01 ? ? ? ? ? 1.267021e+00 ? ?-3.576942e+00 ? -9.790629e+00 > ? ? ? ?Atom coordinates: ? ? ? 291 ? ? C ? ? ? 3.733206e+00 ? ?-6.140687e+00 ? -2.072935e+01 ? ? ? ? ? 1.975527e+00 ? ?-3.249511e+00 ? -1.096950e+01 > ? ? ? ?Atom coordinates: ? ? ? 292 ? ? C ? ? ? 5.744340e+00 ? ?-4.359910e+00 ? -2.058124e+01 ? ? ? ? ? 3.039774e+00 ? ?-2.307165e+00 ? -1.089112e+01 > ? ? ? ?Atom coordinates: ? ? ? 293 ? ? C ? ? ? 6.514428e+00 ? ?-3.091776e+00 ? -2.283102e+01 ? ? ? ? ? 3.447287e+00 ? ?-1.636097e+00 ? -1.208166e+01 > ? ? ? ?Atom coordinates: ? ? ? 294 ? ? C ? ? ? 5.917463e+00 ? ?-4.162835e+00 ? -2.524302e+01 ? ? ? ? ? 3.131386e+00 ? ?-2.202877e+00 ? -1.335803e+01 > ? ? ? ?Atom coordinates: ? ? ? 295 ? ? C ? ? ? 6.655108e+00 ? ?-2.894497e+00 ? -2.746521e+01 ? ? ? ? ? 3.521731e+00 ? ?-1.531702e+00 ? -1.453396e+01 > ? ? ? ?Atom coordinates: ? ? ? 296 ? ? C ? ? ? 6.031258e+00 ? ?-3.946848e+00 ? -2.986954e+01 ? ? ? ? ? 3.191604e+00 ? ?-2.088582e+00 ? -1.580628e+01 > ? ? ? ?Atom coordinates: ? ? ? 297 ? ? C ? ? ? 6.742280e+00 ? ?-2.659703e+00 ? -3.214420e+01 ? ? ? ? ? 3.567861e+00 ? ?-1.407454e+00 ? -1.700998e+01 > ? ? ? ?Atom coordinates: ? ? ? 298 ? ? C ? ? ? 6.268131e+00 ? ?-3.766766e+00 ? -3.451554e+01 ? ? ? ? ? 3.316952e+00 ? ?-1.993287e+00 ? -1.826483e+01 > ? ? ? ?Atom coordinates: ? ? ? 299 ? ? C ? ? ? 7.115614e+00 ? ?-2.428953e+00 ? -3.668744e+01 ? ? ? ? ? 3.765421e+00 ? ?-1.285347e+00 ? -1.941416e+01 > ? ? ? ?Atom coordinates: ? ? ? 300 ? ? C ? ? ? -1.295645e+00 ? 6.944157e+00 ? ?-1.273770e+01 ? ? ? ? ? -6.856259e-01 ? 3.674690e+00 ? ?-6.740501e+00 > ? ? ? ?Atom coordinates: ? ? ? 301 ? ? C ? ? ? -3.790847e+00 ? 5.943981e+00 ? ?-1.261184e+01 ? ? ? ? ? -2.006030e+00 ? 3.145419e+00 ? ?-6.673898e+00 > ? ? ? ?Atom coordinates: ? ? ? 302 ? ? C ? ? ? -4.921227e+00 ? 5.013015e+00 ? ?-1.486301e+01 ? ? ? ? ? -2.604201e+00 ? 2.652773e+00 ? ?-7.865168e+00 > ? ? ? ?Atom coordinates: ? ? ? 303 ? ? C ? ? ? -6.436164e+00 ? 2.814472e+00 ? ?-1.473083e+01 ? ? ? ? ? -3.405871e+00 ? 1.489354e+00 ? ?-7.795221e+00 > ? ? ? ?Atom coordinates: ? ? ? 304 ? ? C ? ? ? -6.877194e+00 ? 1.405815e+00 ? ?-1.699206e+01 ? ? ? ? ? -3.639254e+00 ? 7.439252e-01 ? ?-8.991808e+00 > ? ? ? ?Atom coordinates: ? ? ? 305 ? ? C ? ? ? -6.917983e+00 ? -1.263909e+00 ? -1.685359e+01 ? ? ? ? ? -3.660839e+00 ? -6.688318e-01 ? -8.918536e+00 > ? ? ? ?Atom coordinates: ? ? ? 306 ? ? C ? ? ? -6.521399e+00 ? -2.682277e+00 ? -1.909911e+01 ? ? ? ? ? -3.450976e+00 ? -1.419400e+00 ? -1.010681e+01 > ? ? ? ?Atom coordinates: ? ? ? 307 ? ? C ? ? ? -5.062415e+00 ? -4.946637e+00 ? -1.895552e+01 ? ? ? ? ? -2.678915e+00 ? -2.617648e+00 ? -1.003083e+01 > ? ? ? ?Atom coordinates: ? ? ? 308 ? ? C ? ? ? -3.929067e+00 ? -5.888200e+00 ? -2.118670e+01 ? ? ? ? ? -2.079172e+00 ? -3.115901e+00 ? -1.121152e+01 > ? ? ? ?Atom coordinates: ? ? ? 309 ? ? C ? ? ? -1.473605e+00 ? -6.962046e+00 ? -2.103752e+01 ? ? ? ? ? -7.797980e-01 ? -3.684156e+00 ? -1.113258e+01 > ? ? ? ?Atom coordinates: ? ? ? 310 ? ? C ? ? ? 7.841025e-03 ? ?-7.119924e+00 ? -2.329036e+01 ? ? ? ? ? 4.149292e-03 ? ?-3.767702e+00 ? -1.232473e+01 > ? ? ? ?Atom coordinates: ? ? ? 311 ? ? C ? ? ? 2.625225e+00 ? ?-6.659537e+00 ? -2.313854e+01 ? ? ? ? ? 1.389209e+00 ? ?-3.524075e+00 ? -1.224439e+01 > ? ? ? ?Atom coordinates: ? ? ? 312 ? ? C ? ? ? 3.965819e+00 ? ?-6.016148e+00 ? -2.539107e+01 ? ? ? ? ? 2.098621e+00 ? ?-3.183608e+00 ? -1.343638e+01 > ? ? ? ?Atom coordinates: ? ? ? 313 ? ? C ? ? ? 2.890746e+00 ? ?-6.578126e+00 ? -2.776756e+01 ? ? ? ? ? 1.529717e+00 ? ?-3.480994e+00 ? -1.469396e+01 > ? ? ? ?Atom coordinates: ? ? ? 314 ? ? C ? ? ? 4.171594e+00 ? ?-5.824845e+00 ? -3.001915e+01 ? ? ? ? ? 2.207513e+00 ? ?-3.082375e+00 ? -1.588545e+01 > ? ? ? ?Atom coordinates: ? ? ? 315 ? ? C ? ? ? 3.133370e+00 ? ?-6.434904e+00 ? -3.244598e+01 ? ? ? ? ? 1.658108e+00 ? ?-3.405205e+00 ? -1.716968e+01 > ? ? ? ?Atom coordinates: ? ? ? 316 ? ? C ? ? ? 4.423504e+00 ? ?-5.756171e+00 ? -3.466430e+01 ? ? ? ? ? 2.340817e+00 ? ?-3.046035e+00 ? -1.834356e+01 > ? ? ? ?Atom coordinates: ? ? ? 317 ? ? C ? ? ? 3.382564e+00 ? ?-6.599595e+00 ? -3.700349e+01 ? ? ? ? ? 1.789976e+00 ? ?-3.492355e+00 ? -1.958140e+01 > ? ? ? ?Atom coordinates: ? ? ? 318 ? ? C ? ? ? -1.515291e+00 ? 6.881901e+00 ? ?-1.739289e+01 ? ? ? ? ? -8.018573e-01 ? 3.641745e+00 ? ?-9.203922e+00 > ? ? ? ?Atom coordinates: ? ? ? 319 ? ? C ? ? ? -3.962533e+00 ? 5.802201e+00 ? ?-1.726526e+01 ? ? ? ? ? -2.096882e+00 ? 3.070392e+00 ? ?-9.136382e+00 > ? ? ? ?Atom coordinates: ? ? ? 320 ? ? C ? ? ? -5.076410e+00 ? 4.857053e+00 ? ?-1.951233e+01 ? ? ? ? ? -2.686320e+00 ? 2.570242e+00 ? ?-1.032548e+01 > ? ? ? ?Atom coordinates: ? ? ? 321 ? ? C ? ? ? -6.529477e+00 ? 2.586911e+00 ? ?-1.938120e+01 ? ? ? ? ? -3.455251e+00 ? 1.368934e+00 ? ?-1.025609e+01 > ? ? ? ?Atom coordinates: ? ? ? 322 ? ? C ? ? ? -6.905175e+00 ? 1.169780e+00 ? ?-2.162125e+01 ? ? ? ? ? -3.654061e+00 ? 6.190208e-01 ? ?-1.144147e+01 > ? ? ? ?Atom coordinates: ? ? ? 323 ? ? C ? ? ? -6.857433e+00 ? -1.503965e+00 ? -2.148265e+01 ? ? ? ? ? -3.628797e+00 ? -7.958642e-01 ? -1.136813e+01 > ? ? ? ?Atom coordinates: ? ? ? 324 ? ? C ? ? ? -6.383028e+00 ? -2.910226e+00 ? -2.374345e+01 ? ? ? ? ? -3.377753e+00 ? -1.540025e+00 ? -1.256449e+01 > ? ? ? ?Atom coordinates: ? ? ? 325 ? ? C ? ? ? -4.865381e+00 ? -5.094114e+00 ? -2.359813e+01 ? ? ? ? ? -2.574649e+00 ? -2.695689e+00 ? -1.248759e+01 > ? ? ? ?Atom coordinates: ? ? ? 326 ? ? C ? ? ? -3.716618e+00 ? -6.029537e+00 ? -2.584803e+01 ? ? ? ? ? -1.966750e+00 ? -3.190694e+00 ? -1.367819e+01 > ? ? ? ?Atom coordinates: ? ? ? 327 ? ? C ? ? ? -1.208914e+00 ? -7.019777e+00 ? -2.569894e+01 ? ? ? ? ? -6.397295e-01 ? -3.714706e+00 ? -1.359929e+01 > ? ? ? ?Atom coordinates: ? ? ? 328 ? ? C ? ? ? 2.589244e-01 ? ?-7.131124e+00 ? -2.791927e+01 ? ? ? ? ? 1.370169e-01 ? ?-3.773628e+00 ? -1.477424e+01 > ? ? ? ?Atom coordinates: ? ? ? 329 ? ? C ? ? ? -9.539491e-01 ? -6.998700e+00 ? -3.033254e+01 ? ? ? ? ? -5.048081e-01 ? -3.703552e+00 ? -1.605129e+01 > ? ? ? ?Atom coordinates: ? ? ? 330 ? ? C ? ? ? 5.170855e-01 ? ?-7.084739e+00 ? -3.260054e+01 ? ? ? ? ? 2.736299e-01 ? ?-3.749082e+00 ? -1.725146e+01 > ? ? ? ?Atom coordinates: ? ? ? 331 ? ? C ? ? ? -6.779834e-01 ? -7.092254e+00 ? -3.497512e+01 ? ? ? ? ? -3.587734e-01 ? -3.753059e+00 ? -1.850804e+01 > ? ? ? ?Atom coordinates: ? ? ? 332 ? ? C ? ? ? 9.044361e-01 ? ?-7.266633e+00 ? -3.715213e+01 ? ? ? ? ? 4.786070e-01 ? ?-3.845337e+00 ? -1.966006e+01 > ? ? ? ?Atom coordinates: ? ? ? 333 ? ? C ? ? ? -1.728197e+00 ? 6.810626e+00 ? ?-2.202206e+01 ? ? ? ? ? -9.145227e-01 ? 3.604028e+00 ? ?-1.165357e+01 > ? ? ? ?Atom coordinates: ? ? ? 334 ? ? C ? ? ? -4.133569e+00 ? 5.657511e+00 ? ?-2.189481e+01 ? ? ? ? ? -2.187390e+00 ? 2.993826e+00 ? ?-1.158623e+01 > ? ? ? ?Atom coordinates: ? ? ? 335 ? ? C ? ? ? -5.216071e+00 ? 4.654654e+00 ? ?-2.416356e+01 ? ? ? ? ? -2.760226e+00 ? 2.463137e+00 ? ?-1.278680e+01 > ? ? ? ?Atom coordinates: ? ? ? 336 ? ? C ? ? ? -6.575097e+00 ? 2.363301e+00 ? ?-2.403031e+01 ? ? ? ? ? -3.479391e+00 ? 1.250605e+00 ? ?-1.271629e+01 > ? ? ? ?Atom coordinates: ? ? ? 337 ? ? C ? ? ? -6.943905e+00 ? 9.408377e-01 ? ?-2.628035e+01 ? ? ? ? ? -3.674556e+00 ? 4.978699e-01 ? ?-1.390696e+01 > ? ? ? ?Atom coordinates: ? ? ? 338 ? ? C ? ? ? -6.798942e+00 ? -1.755004e+00 ? -2.614246e+01 ? ? ? ? ? -3.597845e+00 ? -9.287083e-01 ? -1.383399e+01 > ? ? ? ?Atom coordinates: ? ? ? 339 ? ? C ? ? ? -6.274667e+00 ? -3.124232e+00 ? -2.836941e+01 ? ? ? ? ? -3.320411e+00 ? -1.653272e+00 ? -1.501244e+01 > ? ? ? ?Atom coordinates: ? ? ? 340 ? ? C ? ? ? -4.670334e+00 ? -5.273840e+00 ? -2.822373e+01 ? ? ? ? ? -2.471434e+00 ? -2.790796e+00 ? -1.493536e+01 > ? ? ? ?Atom coordinates: ? ? ? 341 ? ? C ? ? ? -3.441774e+00 ? -6.110973e+00 ? -3.048257e+01 ? ? ? ? ? -1.821309e+00 ? -3.233788e+00 ? -1.613068e+01 > ? ? ? ?Atom coordinates: ? ? ? 342 ? ? C ? ? ? -4.431514e+00 ? -5.420523e+00 ? -3.290257e+01 ? ? ? ? ? -2.345056e+00 ? -2.868417e+00 ? -1.741129e+01 > ? ? ? ?Atom coordinates: ? ? ? 343 ? ? C ? ? ? -3.256750e+00 ? -6.278489e+00 ? -3.512442e+01 ? ? ? ? ? -1.723398e+00 ? -3.322433e+00 ? -1.858704e+01 > ? ? ? ?Atom coordinates: ? ? ? 344 ? ? C ? ? ? -4.468114e+00 ? -5.690711e+00 ? -3.746726e+01 ? ? ? ? ? -2.364424e+00 ? -3.011394e+00 ? -1.982682e+01 > ? ? ? ?Atom coordinates: ? ? ? 345 ? ? C ? ? ? -1.935014e+00 ? 6.766371e+00 ? ?-2.667638e+01 ? ? ? ? ? -1.023965e+00 ? 3.580609e+00 ? ?-1.411653e+01 > ? ? ? ?Atom coordinates: ? ? ? 346 ? ? C ? ? ? -4.331433e+00 ? 5.517700e+00 ? ?-2.655148e+01 ? ? ? ? ? -2.292095e+00 ? 2.919841e+00 ? ?-1.405044e+01 > ? ? ? ?Atom coordinates: ? ? ? 347 ? ? C ? ? ? -5.352506e+00 ? 4.474465e+00 ? ?-2.878779e+01 ? ? ? ? ? -2.832424e+00 ? 2.367785e+00 ? ?-1.523384e+01 > ? ? ? ?Atom coordinates: ? ? ? 348 ? ? C ? ? ? -6.641248e+00 ? 2.131431e+00 ? ?-2.865438e+01 ? ? ? ? ? -3.514397e+00 ? 1.127905e+00 ? ?-1.516324e+01 > ? ? ? ?Atom coordinates: ? ? ? 349 ? ? C ? ? ? -6.896900e+00 ? 6.744752e-01 ? ?-3.092365e+01 ? ? ? ? ? -3.649682e+00 ? 3.569169e-01 ? ?-1.636409e+01 > ? ? ? ?Atom coordinates: ? ? ? 350 ? ? C ? ? ? -6.666280e+00 ? -1.958113e+00 ? -3.078333e+01 ? ? ? ? ? -3.527643e+00 ? -1.036189e+00 ? -1.628984e+01 > ? ? ? ?Atom coordinates: ? ? ? 351 ? ? C ? ? ? -6.128176e+00 ? -3.320276e+00 ? -3.305078e+01 ? ? ? ? ? -3.242891e+00 ? -1.757015e+00 ? -1.748972e+01 > ? ? ? ?Atom coordinates: ? ? ? 352 ? ? C ? ? ? -6.624254e+00 ? -2.224552e+00 ? -3.542353e+01 ? ? ? ? ? -3.505404e+00 ? -1.177182e+00 ? -1.874532e+01 > ? ? ? ?Atom coordinates: ? ? ? 353 ? ? C ? ? ? -6.119724e+00 ? -3.732873e+00 ? -3.760989e+01 ? ? ? ? ? -3.238419e+00 ? -1.975352e+00 ? -1.990230e+01 > ? ? ? ?Atom coordinates: ? ? ? 354 ? ? C ? ? ? -2.146610e+00 ? 6.628083e+00 ? ?-3.132744e+01 ? ? ? ? ? -1.135937e+00 ? 3.507431e+00 ? ?-1.657777e+01 > ? ? ? ?Atom coordinates: ? ? ? 355 ? ? C ? ? ? -4.451694e+00 ? 5.327084e+00 ? ?-3.120195e+01 ? ? ? ? ? -2.355735e+00 ? 2.818972e+00 ? ?-1.651136e+01 > ? ? ? ?Atom coordinates: ? ? ? 356 ? ? C ? ? ? -5.454553e+00 ? 4.283249e+00 ? ?-3.346994e+01 ? ? ? ? ? -2.886425e+00 ? 2.266598e+00 ? ?-1.771153e+01 > ? ? ? ?Atom coordinates: ? ? ? 357 ? ? C ? ? ? -6.675282e+00 ? 1.869867e+00 ? ?-3.333375e+01 ? ? ? ? ? -3.532407e+00 ? 9.894909e-01 ? ?-1.763946e+01 > ? ? ? ?Atom coordinates: ? ? ? 358 ? ? C ? ? ? -6.955190e+00 ? 4.501898e-01 ? ?-3.556270e+01 ? ? ? ? ? -3.680528e+00 ? 2.382302e-01 ? ?-1.881897e+01 > ? ? ? ?Atom coordinates: ? ? ? 359 ? ? C ? ? ? -6.919630e+00 ? 1.809395e+00 ? ?-3.790632e+01 ? ? ? ? ? -3.661710e+00 ? 9.574906e-01 ? ?-2.005916e+01 > ? ? ? ?Atom coordinates: ? ? ? 360 ? ? C ? ? ? -2.338750e+00 ? 6.569662e+00 ? ?-3.596893e+01 ? ? ? ? ? -1.237613e+00 ? 3.476515e+00 ? ?-1.903394e+01 > ? ? ? ?Atom coordinates: ? ? ? 361 ? ? C ? ? ? -1.058791e+00 ? 7.103069e+00 ? ?-3.831253e+01 ? ? ? ? ? -5.602881e-01 ? 3.758782e+00 ? ?-2.027412e+01 > ? ? ? ?Atom coordinates: ? ? ? 362 ? ? C ? ? ? -4.631441e+00 ? 5.178975e+00 ? ?-3.584332e+01 ? ? ? ? ? -2.450853e+00 ? 2.740596e+00 ? ?-1.896747e+01 > ? ? ? ?Atom coordinates: ? ? ? 363 ? ? C ? ? ? -5.808328e+00 ? 4.111239e+00 ? ?-3.803986e+01 ? ? ? ? ? -3.073635e+00 ? 2.175574e+00 ? ?-2.012983e+01 > ? ? ? ?Atom coordinates: ? ? ? 364 ? ? C ? ? ? -1.534330e+00 ? 7.071328e+00 ? ?3.842612e+01 ? ? ? ? ? ?-8.119323e-01 ? 3.741985e+00 ? ?2.033422e+01 > ? ? ? ?Atom coordinates: ? ? ? 365 ? ? C ? ? ? 1.490548e+00 ? ?7.081939e+00 ? ?-3.842604e+01 ? ? ? ? ? 7.887640e-01 ? ?3.747600e+00 ? ?-2.033418e+01 > ? ? ? ?Atom coordinates: ? ? ? 366 ? ? H ? ? ? 2.157451e+00 ? ?7.454175e+00 ? ?4.001225e+01 ? ? ? ? ? ?1.141674e+00 ? ?3.944579e+00 ? ?2.117357e+01 > ? ? ? ?Atom coordinates: ? ? ? 367 ? ? H ? ? ? 7.704200e+00 ? ?9.538642e-01 ? ?3.960096e+01 ? ? ? ? ? ?4.076887e+00 ? ?5.047632e-01 ? ?2.095592e+01 > ? ? ? ?Atom coordinates: ? ? ? 368 ? ? H ? ? ? 5.645305e+00 ? ?5.166195e+00 ? ?3.984482e+01 ? ? ? ? ? ?2.987367e+00 ? ?2.733833e+00 ? ?2.108497e+01 > ? ? ? ?Atom coordinates: ? ? ? 369 ? ? H ? ? ? 3.987983e+00 ? ?-6.739800e+00 ? 3.916589e+01 ? ? ? ? ? ?2.110350e+00 ? ?-3.566548e+00 ? 2.072570e+01 > ? ? ? ?Atom coordinates: ? ? ? 370 ? ? H ? ? ? 6.994483e+00 ? ?-3.150336e+00 ? 3.942481e+01 ? ? ? ? ? ?3.701321e+00 ? ?-1.667086e+00 ? 2.086271e+01 > ? ? ? ?Atom coordinates: ? ? ? 371 ? ? H ? ? ? -4.532843e+00 ? -6.600432e+00 ? 3.870473e+01 ? ? ? ? ? ?-2.398677e+00 ? -3.492798e+00 ? 2.048166e+01 > ? ? ? ?Atom coordinates: ? ? ? 372 ? ? H ? ? ? -1.112110e-02 ? -7.793137e+00 ? 3.897486e+01 ? ? ? ? ? ?-5.885033e-03 ? -4.123950e+00 ? 2.062460e+01 > ? ? ? ?Atom coordinates: ? ? ? 373 ? ? H ? ? ? -8.039945e+00 ? 1.137571e+00 ? ?3.825916e+01 ? ? ? ? ? ?-4.254556e+00 ? 6.019768e-01 ? ?2.024588e+01 > ? ? ? ?Atom coordinates: ? ? ? 374 ? ? H ? ? ? -7.221825e+00 ? -3.468275e+00 ? 3.850710e+01 ? ? ? ? ? ?-3.821625e+00 ? -1.835332e+00 ? 2.037708e+01 > ? ? ? ?Atom coordinates: ? ? ? 375 ? ? H ? ? ? -6.056761e+00 ? 4.637831e+00 ? ?3.816094e+01 ? ? ? ? ? ?-3.205100e+00 ? 2.454234e+00 ? ?2.019390e+01 > ? ? ? ?Atom coordinates: ? ? ? 376 ? ? H ? ? ? 6.028084e+00 ? ?4.677445e+00 ? ?-3.816064e+01 ? ? ? ? ? 3.189925e+00 ? ?2.475197e+00 ? ?-2.019374e+01 > ? ? ? ?Atom coordinates: ? ? ? 377 ? ? H ? ? ? 8.030173e+00 ? ?1.188610e+00 ? ?-3.825961e+01 ? ? ? ? ? 4.249384e+00 ? ?6.289854e-01 ? ?-2.024611e+01 > ? ? ? ?Atom coordinates: ? ? ? 378 ? ? H ? ? ? 7.241001e+00 ? ?-3.422030e+00 ? -3.850744e+01 ? ? ? ? ? 3.831773e+00 ? ?-1.810860e+00 ? -2.037726e+01 > ? ? ? ?Atom coordinates: ? ? ? 379 ? ? H ? ? ? 4.573921e+00 ? ?-6.572798e+00 ? -3.870461e+01 ? ? ? ? ? 2.420415e+00 ? ?-3.478175e+00 ? -2.048160e+01 > ? ? ? ?Atom coordinates: ? ? ? 380 ? ? H ? ? ? 5.980688e-02 ? ?-7.796315e+00 ? -3.897469e+01 ? ? ? ? ? 3.164844e-02 ? ?-4.125632e+00 ? -2.062451e+01 > ? ? ? ?Atom coordinates: ? ? ? 381 ? ? H ? ? ? -3.947223e+00 ? -6.766931e+00 ? -3.916547e+01 ? ? ? ? ? -2.088780e+00 ? -3.580906e+00 ? -2.072548e+01 > ? ? ? ?Atom coordinates: ? ? ? 382 ? ? H ? ? ? -6.972445e+00 ? -3.192964e+00 ? -3.942512e+01 ? ? ? ? ? -3.689659e+00 ? -1.689644e+00 ? -2.086287e+01 > ? ? ? ?Atom coordinates: ? ? ? 383 ? ? H ? ? ? -7.706890e+00 ? 9.036851e-01 ? ?-3.960182e+01 ? ? ? ? ? -4.078310e+00 ? 4.782096e-01 ? ?-2.095638e+01 > ? ? ? ?Atom coordinates: ? ? ? 384 ? ? H ? ? ? -2.203956e+00 ? 7.438659e+00 ? ?-4.001248e+01 ? ? ? ? ? -1.166283e+00 ? 3.936369e+00 ? ?-2.117369e+01 > ? ? ? ?Atom coordinates: ? ? ? 385 ? ? H ? ? ? -5.674716e+00 ? 5.129307e+00 ? ?-3.984541e+01 ? ? ? ? ? -3.002930e+00 ? 2.714312e+00 ? ?-2.108528e+01 > ? ? ? ?Atom coordinates: ? ? ? 386 ? ? H ? ? ? -2.552129e+00 ? 7.383464e+00 ? ?4.020816e+01 ? ? ? ? ? ?-1.350529e+00 ? 3.907161e+00 ? ?2.127724e+01 > ? ? ? ?Atom coordinates: ? ? ? 387 ? ? H ? ? ? 2.506437e+00 ? ?7.401416e+00 ? ?-4.020752e+01 ? ? ? ? ? 1.326349e+00 ? ?3.916660e+00 ? ?-2.127690e+01 > ? ? ? ?Atom coordinates: ? ? ? 388 ? ? C ? ? ? 5.335698e+00 ? ?1.241368e+01 ? ?-1.359806e+01 ? ? ? ? ? 2.823530e+00 ? ?6.569036e+00 ? ?-7.195784e+00 > ? ? ? ?Atom coordinates: ? ? ? 389 ? ? C ? ? ? 4.587402e+00 ? ?1.272861e+01 ? ?-1.113864e+01 ? ? ? ? ? 2.427549e+00 ? ?6.735689e+00 ? ?-5.894315e+00 > ? ? ? ?Atom coordinates: ? ? ? 390 ? ? C ? ? ? 6.406533e+00 ? ?1.189168e+01 ? ?-9.353908e+00 ? ? ? ? ? 3.390191e+00 ? ?6.292807e+00 ? ?-4.949875e+00 > ? ? ? ?Atom coordinates: ? ? ? 391 ? ? C ? ? ? 8.379587e+00 ? ?1.061860e+01 ? ?-1.045010e+01 ? ? ? ? ? 4.434286e+00 ? ?5.619121e+00 ? ?-5.529957e+00 > ? ? ? ?Atom coordinates: ? ? ? 392 ? ? S ? ? ? 8.204763e+00 ? ?1.076208e+01 ? ?-1.376179e+01 ? ? ? ? ? 4.341773e+00 ? ?5.695045e+00 ? ?-7.282423e+00 > ? ? ? ?Atom coordinates: ? ? ? 393 ? ? H ? ? ? 2.706420e+00 ? ?1.337860e+01 ? ?-1.056799e+01 ? ? ? ? ? 1.432176e+00 ? ?7.079651e+00 ? ?-5.592340e+00 > ? ? ? ?Atom coordinates: ? ? ? 394 ? ? H ? ? ? 6.125667e+00 ? ?1.207392e+01 ? ?-7.307651e+00 ? ? ? ? ? 3.241563e+00 ? ?6.389241e+00 ? ?-3.867042e+00 > ? ? ? ?Atom coordinates: ? ? ? 395 ? ? C ? ? ? -5.342529e+00 ? 1.240292e+01 ? ?-2.338561e+01 ? ? ? ? ? -2.827145e+00 ? 6.563343e+00 ? ?-1.237513e+01 > ? ? ? ?Atom coordinates: ? ? ? 396 ? ? C ? ? ? -6.113252e+00 ? 1.206288e+01 ? ?-2.096214e+01 ? ? ? ? ? -3.234994e+00 ? 6.383404e+00 ? ?-1.109269e+01 > ? ? ? ?Atom coordinates: ? ? ? 397 ? ? C ? ? ? -4.257827e+00 ? 1.281216e+01 ? ?-1.916036e+01 ? ? ? ? ? -2.253145e+00 ? 6.779905e+00 ? ?-1.013922e+01 > ? ? ? ?Atom coordinates: ? ? ? 398 ? ? C ? ? ? -1.978812e+00 ? 1.337729e+01 ? ?-2.025464e+01 ? ? ? ? ? -1.047142e+00 ? 7.078955e+00 ? ?-1.071830e+01 > ? ? ? ?Atom coordinates: ? ? ? 399 ? ? S ? ? ? -2.222173e+00 ? 1.334416e+01 ? ?-2.357182e+01 ? ? ? ? ? -1.175923e+00 ? 7.061423e+00 ? ?-1.247367e+01 > ? ? ? ?Atom coordinates: ? ? ? 400 ? ? H ? ? ? -6.434692e+00 ? 1.194724e+01 ? ?-2.508106e+01 ? ? ? ? ? -3.405092e+00 ? 6.322204e+00 ? ?-1.327233e+01 > ? ? ? ?Atom coordinates: ? ? ? 401 ? ? H ? ? ? -7.880083e+00 ? 1.114350e+01 ? ?-2.041153e+01 ? ? ? ? ? -4.169960e+00 ? 5.896889e+00 ? ?-1.080132e+01 > ? ? ? ?Atom coordinates: ? ? ? 402 ? ? H ? ? ? -4.589552e+00 ? 1.273290e+01 ? ?-1.711554e+01 ? ? ? ? ? -2.428686e+00 ? 6.737962e+00 ? ?-9.057156e+00 > ? ? ? ?Atom coordinates: ? ? ? 403 ? ? C ? ? ? 1.269616e+01 ? ?4.633008e+00 ? ?-3.795370e+00 ? ? ? ? ? 6.718516e+00 ? ?2.451682e+00 ? ?-2.008423e+00 > ? ? ? ?Atom coordinates: ? ? ? 404 ? ? C ? ? ? 1.241249e+01 ? ?5.393663e+00 ? ?-1.335812e+00 ? ? ? ? ? 6.568409e+00 ? ?2.854203e+00 ? ?-7.068814e-01 > ? ? ? ?Atom coordinates: ? ? ? 405 ? ? C ? ? ? 1.305037e+01 ? ?3.495297e+00 ? ?4.486011e-01 ? ? ? ? ? ?6.905959e+00 ? ?1.849631e+00 ? ?2.373895e-01 > ? ? ? ?Atom coordinates: ? ? ? 406 ? ? C ? ? ? 1.347721e+01 ? ?1.186307e+00 ? ?-6.472720e-01 ? ? ? ? ? 7.131833e+00 ? ?6.277666e-01 ? ?-3.425216e-01 > ? ? ? ?Atom coordinates: ? ? ? 407 ? ? S ? ? ? 1.346176e+01 ? ?1.412030e+00 ? ?-3.959063e+00 ? ? ? ? ? 7.123656e+00 ? ?7.472142e-01 ? ?-2.095046e+00 > ? ? ? ?Atom coordinates: ? ? ? 408 ? ? H ? ? ? 1.159532e+01 ? ?7.209035e+00 ? ?-7.645952e-01 ? ? ? ? ? 6.135980e+00 ? ?3.814857e+00 ? ?-4.046063e-01 > ? ? ? ?Atom coordinates: ? ? ? 409 ? ? H ? ? ? 1.299038e+01 ? ?3.824880e+00 ? ?2.494820e+00 ? ? ? ? ? ?6.874213e+00 ? ?2.024039e+00 ? ?1.320202e+00 > ? ? ? ?Atom coordinates: ? ? ? 410 ? ? C ? ? ? 3.882769e-01 ? ?1.351789e+01 ? ?-1.895792e+01 ? ? ? ? ? 2.054673e-01 ? ?7.153359e+00 ? ?-1.003210e+01 > ? ? ? ?Atom coordinates: ? ? ? 411 ? ? C ? ? ? 2.717586e+00 ? ?1.323058e+01 ? ?-2.005407e+01 ? ? ? ? ? 1.438085e+00 ? ?7.001322e+00 ? ?-1.061216e+01 > ? ? ? ?Atom coordinates: ? ? ? 412 ? ? C ? ? ? 4.650528e+00 ? ?1.270668e+01 ? ?-1.826919e+01 ? ? ? ? ? 2.460953e+00 ? ?6.724084e+00 ? ?-9.667638e+00 > ? ? ? ?Atom coordinates: ? ? ? 413 ? ? C ? ? ? 3.874397e+00 ? ?1.294385e+01 ? ?-1.580999e+01 ? ? ? ? ? 2.050243e+00 ? ?6.849589e+00 ? ?-8.366284e+00 > ? ? ? ?Atom coordinates: ? ? ? 414 ? ? S ? ? ? 6.137088e-01 ? ?1.351496e+01 ? ?-1.564649e+01 ? ? ? ? ? 3.247607e-01 ? ?7.151809e+00 ? ?-8.279767e+00 > ? ? ? ?Atom coordinates: ? ? ? 415 ? ? H ? ? ? 3.049574e+00 ? ?1.319113e+01 ? ?-2.210046e+01 ? ? ? ? ? 1.613765e+00 ? ?6.980446e+00 ? ?-1.169506e+01 > ? ? ? ?Atom coordinates: ? ? ? 416 ? ? H ? ? ? 6.510837e+00 ? ?1.199925e+01 ? ?-1.884066e+01 ? ? ? ? ? 3.445386e+00 ? ?6.349728e+00 ? ?-9.970050e+00 > ? ? ? ?Atom coordinates: ? ? ? 417 ? ? C ? ? ? 1.010634e+01 ? ?8.992240e+00 ? ?-9.155198e+00 ? ? ? ? ? 5.348043e+00 ? ?4.758488e+00 ? ?-4.844722e+00 > ? ? ? ?Atom coordinates: ? ? ? 418 ? ? C ? ? ? 1.149555e+01 ? ?7.099250e+00 ? ?-1.025109e+01 ? ? ? ? ? 6.083185e+00 ? ?3.756761e+00 ? ?-5.424642e+00 > ? ? ? ?Atom coordinates: ? ? ? 419 ? ? C ? ? ? 1.243967e+01 ? ?5.333049e+00 ? ?-8.466602e+00 ? ? ? ? ? 6.582789e+00 ? ?2.822128e+00 ? ?-4.480333e+00 > ? ? ? ?Atom coordinates: ? ? ? 420 ? ? C ? ? ? 1.208003e+01 ? ?6.060814e+00 ? ?-6.007143e+00 ? ? ? ? ? 6.392476e+00 ? ?3.207244e+00 ? ?-3.178843e+00 > ? ? ? ?Atom coordinates: ? ? ? 421 ? ? S ? ? ? 1.025897e+01 ? ?8.825919e+00 ? ?-5.843460e+00 ? ? ? ? ? 5.428812e+00 ? ?4.670475e+00 ? ?-3.092226e+00 > ? ? ? ?Atom coordinates: ? ? ? 422 ? ? H ? ? ? 1.169413e+01 ? ?6.829849e+00 ? ?-1.229734e+01 ? ? ? ? ? 6.188265e+00 ? ?3.614200e+00 ? ?-6.507473e+00 > ? ? ? ?Atom coordinates: ? ? ? 423 ? ? H ? ? ? 1.320164e+01 ? ?3.493487e+00 ? ?-9.038058e+00 ? ? ? ? ? 6.986008e+00 ? ?1.848674e+00 ? ?-4.782734e+00 > ? ? ? ?Atom coordinates: ? ? ? 424 ? ? C ? ? ? 1.347789e+01 ? ?-1.186434e+00 ? 6.472320e-01 ? ? ? ? ? ?7.132193e+00 ? ?-6.278341e-01 ? 3.425004e-01 > ? ? ? ?Atom coordinates: ? ? ? 425 ? ? C ? ? ? 1.305221e+01 ? ?-3.495894e+00 ? -4.487934e-01 ? ? ? ? ? 6.906932e+00 ? ?-1.849948e+00 ? -2.374912e-01 > ? ? ? ?Atom coordinates: ? ? ? 426 ? ? C ? ? ? 1.241400e+01 ? ?-5.394217e+00 ? 1.335494e+00 ? ? ? ? ? ?6.569208e+00 ? ?-2.854497e+00 ? 7.067132e-01 > ? ? ? ?Atom coordinates: ? ? ? 427 ? ? C ? ? ? 1.269672e+01 ? ?-4.633582e+00 ? 3.795067e+00 ? ? ? ? ? ?6.718813e+00 ? ?-2.451986e+00 ? 2.008263e+00 > ? ? ? ?Atom coordinates: ? ? ? 428 ? ? S ? ? ? 1.346157e+01 ? ?-1.411884e+00 ? 3.958915e+00 ? ? ? ? ? ?7.123557e+00 ? ?-7.471367e-01 ? 2.094967e+00 > ? ? ? ?Atom coordinates: ? ? ? 429 ? ? H ? ? ? 1.299334e+01 ? ?-3.825214e+00 ? -2.495061e+00 ? ? ? ? ? 6.875781e+00 ? ?-2.024216e+00 ? -1.320329e+00 > ? ? ? ?Atom coordinates: ? ? ? 430 ? ? H ? ? ? 1.159729e+01 ? ?-7.210231e+00 ? 7.641090e-01 ? ? ? ? ? ?6.137023e+00 ? ?-3.815490e+00 ? 4.043491e-01 > ? ? ? ?Atom coordinates: ? ? ? 431 ? ? S ? ? ? -2.221366e+00 ? -1.334429e+01 ? 2.357218e+01 ? ? ? ? ? ?-1.175496e+00 ? -7.061494e+00 ? 1.247386e+01 > ? ? ? ?Atom coordinates: ? ? ? 432 ? ? C ? ? ? -5.342071e+00 ? -1.240365e+01 ? 2.338652e+01 ? ? ? ? ? ?-2.826902e+00 ? -6.563731e+00 ? 1.237561e+01 > ? ? ? ?Atom coordinates: ? ? ? 433 ? ? C ? ? ? -6.113005e+00 ? -1.206301e+01 ? 2.096327e+01 ? ? ? ? ? ?-3.234863e+00 ? -6.383470e+00 ? 1.109329e+01 > ? ? ? ?Atom coordinates: ? ? ? 434 ? ? C ? ? ? -1.978489e+00 ? -1.337649e+01 ? 2.025489e+01 ? ? ? ? ? ?-1.046971e+00 ? -7.078536e+00 ? 1.071842e+01 > ? ? ? ?Atom coordinates: ? ? ? 435 ? ? C ? ? ? 2.717871e+00 ? ?-1.323106e+01 ? 2.005394e+01 ? ? ? ? ? ?1.438235e+00 ? ?-7.001573e+00 ? 1.061209e+01 > ? ? ? ?Atom coordinates: ? ? ? 436 ? ? C ? ? ? -4.257735e+00 ? -1.281223e+01 ? 1.916097e+01 ? ? ? ? ? ?-2.253096e+00 ? -6.779940e+00 ? 1.013955e+01 > ? ? ? ?Atom coordinates: ? ? ? 437 ? ? C ? ? ? 3.882458e-01 ? ?-1.351822e+01 ? 1.895800e+01 ? ? ? ? ? ?2.054508e-01 ? ?-7.153536e+00 ? 1.003214e+01 > ? ? ? ?Atom coordinates: ? ? ? 438 ? ? C ? ? ? 4.650632e+00 ? ?-1.270669e+01 ? 1.826915e+01 ? ? ? ? ? ?2.461008e+00 ? ?-6.724088e+00 ? 9.667618e+00 > ? ? ? ?Atom coordinates: ? ? ? 439 ? ? H ? ? ? 3.049398e+00 ? ?-1.319152e+01 ? 2.210044e+01 ? ? ? ? ? ?1.613672e+00 ? ?-6.980653e+00 ? 1.169505e+01 > ? ? ? ?Atom coordinates: ? ? ? 440 ? ? H ? ? ? -7.878988e+00 ? -1.114235e+01 ? 2.041297e+01 ? ? ? ? ? ?-4.169381e+00 ? -5.896279e+00 ? 1.080208e+01 > ? ? ? ?Atom coordinates: ? ? ? 441 ? ? S ? ? ? 6.133900e-01 ? ?-1.351509e+01 ? 1.564652e+01 ? ? ? ? ? ?3.245920e-01 ? ?-7.151879e+00 ? 8.279779e+00 > ? ? ? ?Atom coordinates: ? ? ? 442 ? ? C ? ? ? 3.874531e+00 ? ?-1.294409e+01 ? 1.580983e+01 ? ? ? ? ? ?2.050313e+00 ? ?-6.849715e+00 ? 8.366201e+00 > ? ? ? ?Atom coordinates: ? ? ? 443 ? ? H ? ? ? 6.511480e+00 ? ?-1.200022e+01 ? 1.884061e+01 ? ? ? ? ? ?3.445727e+00 ? ?-6.350242e+00 ? 9.970024e+00 > ? ? ? ?Atom coordinates: ? ? ? 444 ? ? H ? ? ? -4.589589e+00 ? -1.273087e+01 ? 1.711634e+01 ? ? ? ? ? ?-2.428706e+00 ? -6.736885e+00 ? 9.057579e+00 > ? ? ? ?Atom coordinates: ? ? ? 445 ? ? S ? ? ? 8.204950e+00 ? ?-1.076297e+01 ? 1.376156e+01 ? ? ? ? ? ?4.341873e+00 ? ?-5.695517e+00 ? 7.282305e+00 > ? ? ? ?Atom coordinates: ? ? ? 446 ? ? C ? ? ? 5.335578e+00 ? ?-1.241337e+01 ? 1.359803e+01 ? ? ? ? ? ?2.823466e+00 ? ?-6.568874e+00 ? 7.195765e+00 > ? ? ? ?Atom coordinates: ? ? ? 447 ? ? C ? ? ? 4.587317e+00 ? ?-1.272855e+01 ? 1.113840e+01 ? ? ? ? ? ?2.427504e+00 ? ?-6.735659e+00 ? 5.894188e+00 > ? ? ? ?Atom coordinates: ? ? ? 448 ? ? C ? ? ? 8.379798e+00 ? ?-1.061930e+01 ? 1.044981e+01 ? ? ? ? ? ?4.434398e+00 ? ?-5.619492e+00 ? 5.529803e+00 > ? ? ? ?Atom coordinates: ? ? ? 449 ? ? C ? ? ? 1.149599e+01 ? ?-7.099644e+00 ? 1.025088e+01 ? ? ? ? ? ?6.083413e+00 ? ?-3.756970e+00 ? 5.424531e+00 > ? ? ? ?Atom coordinates: ? ? ? 450 ? ? C ? ? ? 6.406076e+00 ? ?-1.189131e+01 ? 9.353773e+00 ? ? ? ? ? ?3.389949e+00 ? ?-6.292611e+00 ? 4.949804e+00 > ? ? ? ?Atom coordinates: ? ? ? 451 ? ? C ? ? ? 1.010697e+01 ? ?-8.993020e+00 ? 9.154950e+00 ? ? ? ? ? ?5.348378e+00 ? ?-4.758901e+00 ? 4.844591e+00 > ? ? ? ?Atom coordinates: ? ? ? 452 ? ? C ? ? ? 1.244020e+01 ? ?-5.333798e+00 ? 8.466463e+00 ? ? ? ? ? ?6.583069e+00 ? ?-2.822524e+00 ? 4.480259e+00 > ? ? ? ?Atom coordinates: ? ? ? 453 ? ? H ? ? ? 1.169600e+01 ? ?-6.831229e+00 ? 1.229717e+01 ? ? ? ? ? ?6.189258e+00 ? ?-3.614931e+00 ? 6.507381e+00 > ? ? ? ?Atom coordinates: ? ? ? 454 ? ? H ? ? ? 2.706076e+00 ? ?-1.337755e+01 ? 1.056775e+01 ? ? ? ? ? ?1.431994e+00 ? ?-7.079093e+00 ? 5.592210e+00 > ? ? ? ?Atom coordinates: ? ? ? 455 ? ? S ? ? ? 1.025972e+01 ? ?-8.826626e+00 ? 5.843331e+00 ? ? ? ? ? ?5.429212e+00 ? ?-4.670849e+00 ? 3.092157e+00 > ? ? ? ?Atom coordinates: ? ? ? 456 ? ? C ? ? ? 1.208025e+01 ? ?-6.061134e+00 ? 6.006931e+00 ? ? ? ? ? ?6.392591e+00 ? ?-3.207414e+00 ? 3.178731e+00 > ? ? ? ?Atom coordinates: ? ? ? 457 ? ? H ? ? ? 1.320231e+01 ? ?-3.493973e+00 ? 9.037846e+00 ? ? ? ? ? ?6.986360e+00 ? ?-1.848931e+00 ? 4.782622e+00 > ? ? ? ?Atom coordinates: ? ? ? 458 ? ? H ? ? ? 6.124989e+00 ? ?-1.207391e+01 ? 7.307564e+00 ? ? ? ? ? ?3.241205e+00 ? ?-6.389239e+00 ? 3.866996e+00 > ? ? ? ?Atom coordinates: ? ? ? 459 ? ? H ? ? ? -6.432740e+00 ? -1.194546e+01 ? 2.508216e+01 ? ? ? ? ? ?-3.404059e+00 ? -6.321268e+00 ? 1.327291e+01 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Mass: 9.232687e-01 ? ?-1.341068e-05 ? -1.218604e-07 ? ? ? ? ? 4.885727e-01 ? ?-7.096625e-06 ? -6.448576e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Core: 9.232899e-01 ? ?-1.327036e-05 ? -1.219683e-07 ? ? ? ? ? 4.885839e-01 ? ?-7.022369e-06 ? -6.454285e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| i-th | occ/unocc | ?e[a.u.] ?| ?e[eV] ?| > ? ? ? ?Energy of MO: ? 0 ? ? ? occ ? ? -1.743796e+00 ? -4.745148e+01 > ? ? ? ?Energy of MO: ? 1 ? ? ? occ ? ? -1.732553e+00 ? -4.714556e+01 > ? ? ? ?Energy of MO: ? 2 ? ? ? occ ? ? -1.715589e+00 ? -4.668393e+01 > ? ? ? ?Energy of MO: ? 3 ? ? ? occ ? ? -1.693739e+00 ? -4.608935e+01 > ? ? ? ?Energy of MO: ? 4 ? ? ? occ ? ? -1.693571e+00 ? -4.608477e+01 > ? ? ? ?Energy of MO: ? 5 ? ? ? occ ? ? -1.692536e+00 ? -4.605662e+01 > ? ? ? ?Energy of MO: ? 6 ? ? ? occ ? ? -1.683196e+00 ? -4.580246e+01 > ? ? ? ?Energy of MO: ? 7 ? ? ? occ ? ? -1.682486e+00 ? -4.578313e+01 > ? ? ? ?Energy of MO: ? 8 ? ? ? occ ? ? -1.667056e+00 ? -4.536325e+01 > ? ? ? ?Energy of MO: ? 9 ? ? ? occ ? ? -1.666510e+00 ? -4.534841e+01 > ? ? ? ?Energy of MO: ? 10 ? ? ?occ ? ? -1.663878e+00 ? -4.527678e+01 > ? ? ? ?Energy of MO: ? 11 ? ? ?occ ? ? -1.645516e+00 ? -4.477714e+01 > ? ? ? ?Energy of MO: ? 12 ? ? ?occ ? ? -1.644399e+00 ? -4.474673e+01 > ? ? ? ?Energy of MO: ? 13 ? ? ?occ ? ? -1.630243e+00 ? -4.436152e+01 > ? ? ? ?Energy of MO: ? 14 ? ? ?occ ? ? -1.618686e+00 ? -4.404703e+01 > ? ? ? ?Energy of MO: ? 15 ? ? ?occ ? ? -1.616714e+00 ? -4.399339e+01 > ? ? ? ?Energy of MO: ? 16 ? ? ?occ ? ? -1.592293e+00 ? -4.332884e+01 > ? ? ? ?Energy of MO: ? 17 ? ? ?occ ? ? -1.586938e+00 ? -4.318312e+01 > ? ? ? ?Energy of MO: ? 18 ? ? ?occ ? ? -1.583569e+00 ? -4.309146e+01 > ? ? ? ?Energy of MO: ? 19 ? ? ?occ ? ? -1.560966e+00 ? -4.247639e+01 > ? ? ? ?Energy of MO: ? 20 ? ? ?occ ? ? -1.560869e+00 ? -4.247375e+01 > ? ? ? ?Energy of MO: ? 21 ? ? ?occ ? ? -1.551964e+00 ? -4.223143e+01 > ? ? ? ?Energy of MO: ? 22 ? ? ?occ ? ? -1.551630e+00 ? -4.222235e+01 > ? ? ? ?Energy of MO: ? 23 ? ? ?occ ? ? -1.551244e+00 ? -4.221183e+01 > ? ? ? ?Energy of MO: ? 24 ? ? ?occ ? ? -1.550325e+00 ? -4.218684e+01 > ? ? ? ?Energy of MO: ? 25 ? ? ?occ ? ? -1.544818e+00 ? -4.203698e+01 > ? ? ? ?Energy of MO: ? 26 ? ? ?occ ? ? -1.537959e+00 ? -4.185032e+01 > ? ? ? ?Energy of MO: ? 27 ? ? ?occ ? ? -1.536888e+00 ? -4.182119e+01 > ? ? ? ?Energy of MO: ? 28 ? ? ?occ ? ? -1.519517e+00 ? -4.134848e+01 > ? ? ? ?Energy of MO: ? 29 ? ? ?occ ? ? -1.519017e+00 ? -4.133488e+01 > ? ? ? ?Energy of MO: ? 30 ? ? ?occ ? ? -1.510067e+00 ? -4.109134e+01 > ? ? ? ?Energy of MO: ? 31 ? ? ?occ ? ? -1.509567e+00 ? -4.107773e+01 > ? ? ? ?Energy of MO: ? 32 ? ? ?occ ? ? -1.502251e+00 ? -4.087866e+01 > ? ? ? ?Energy of MO: ? 33 ? ? ?occ ? ? -1.498856e+00 ? -4.078628e+01 > ? ? ? ?Energy of MO: ? 34 ? ? ?occ ? ? -1.495038e+00 ? -4.068238e+01 > ? ? ? ?Energy of MO: ? 35 ? ? ?occ ? ? -1.489754e+00 ? -4.053859e+01 > ? ? ? ?Energy of MO: ? 36 ? ? ?occ ? ? -1.487980e+00 ? -4.049031e+01 > ? ? ? ?Energy of MO: ? 37 ? ? ?occ ? ? -1.477268e+00 ? -4.019883e+01 > ? ? ? ?Energy of MO: ? 38 ? ? ?occ ? ? -1.471727e+00 ? -4.004805e+01 > ? ? ? ?Energy of MO: ? 39 ? ? ?occ ? ? -1.468573e+00 ? -3.996221e+01 > ? ? ? ?Energy of MO: ? 40 ? ? ?occ ? ? -1.465624e+00 ? -3.988197e+01 > ? ? ? ?Energy of MO: ? 41 ? ? ?occ ? ? -1.464614e+00 ? -3.985449e+01 > ? ? ? ?Energy of MO: ? 42 ? ? ?occ ? ? -1.459919e+00 ? -3.972672e+01 > ? ? ? ?Energy of MO: ? 43 ? ? ?occ ? ? -1.452793e+00 ? -3.953282e+01 > ? ? ? ?Energy of MO: ? 44 ? ? ?occ ? ? -1.444950e+00 ? -3.931940e+01 > ? ? ? ?Energy of MO: ? 45 ? ? ?occ ? ? -1.437092e+00 ? -3.910558e+01 > ? ? ? ?Energy of MO: ? 46 ? ? ?occ ? ? -1.435091e+00 ? -3.905113e+01 > ? ? ? ?Energy of MO: ? 47 ? ? ?occ ? ? -1.422882e+00 ? -3.871889e+01 > ? ? ? ?Energy of MO: ? 48 ? ? ?occ ? ? -1.420443e+00 ? -3.865254e+01 > ? ? ? ?Energy of MO: ? 49 ? ? ?occ ? ? -1.418088e+00 ? -3.858846e+01 > ? ? ? ?Energy of MO: ? 50 ? ? ?occ ? ? -1.404597e+00 ? -3.822133e+01 > ? ? ? ?Energy of MO: ? 51 ? ? ?occ ? ? -1.402023e+00 ? -3.815129e+01 > ? ? ? ?Energy of MO: ? 52 ? ? ?occ ? ? -1.400007e+00 ? -3.809642e+01 > ? ? ? ?Energy of MO: ? 53 ? ? ?occ ? ? -1.396033e+00 ? -3.798830e+01 > ? ? ? ?Energy of MO: ? 54 ? ? ?occ ? ? -1.381366e+00 ? -3.758918e+01 > ? ? ? ?Energy of MO: ? 55 ? ? ?occ ? ? -1.380913e+00 ? -3.757685e+01 > ? ? ? ?Energy of MO: ? 56 ? ? ?occ ? ? -1.377840e+00 ? -3.749324e+01 > ? ? ? ?Energy of MO: ? 57 ? ? ?occ ? ? -1.374469e+00 ? -3.740151e+01 > ? ? ? ?Energy of MO: ? 58 ? ? ?occ ? ? -1.373696e+00 ? -3.738047e+01 > ? ? ? ?Energy of MO: ? 59 ? ? ?occ ? ? -1.370162e+00 ? -3.728431e+01 > ? ? ? ?Energy of MO: ? 60 ? ? ?occ ? ? -1.368030e+00 ? -3.722630e+01 > ? ? ? ?Energy of MO: ? 61 ? ? ?occ ? ? -1.364868e+00 ? -3.714024e+01 > ? ? ? ?Energy of MO: ? 62 ? ? ?occ ? ? -1.363412e+00 ? -3.710064e+01 > ? ? ? ?Energy of MO: ? 63 ? ? ?occ ? ? -1.363168e+00 ? -3.709397e+01 > ? ? ? ?Energy of MO: ? 64 ? ? ?occ ? ? -1.361516e+00 ? -3.704903e+01 > ? ? ? ?Energy of MO: ? 65 ? ? ?occ ? ? -1.350935e+00 ? -3.676112e+01 > ? ? ? ?Energy of MO: ? 66 ? ? ?occ ? ? -1.348861e+00 ? -3.670468e+01 > ? ? ? ?Energy of MO: ? 67 ? ? ?occ ? ? -1.348006e+00 ? -3.668141e+01 > ? ? ? ?Energy of MO: ? 68 ? ? ?occ ? ? -1.345352e+00 ? -3.660918e+01 > ? ? ? ?Energy of MO: ? 69 ? ? ?occ ? ? -1.334500e+00 ? -3.631389e+01 > ? ? ? ?Energy of MO: ? 70 ? ? ?occ ? ? -1.332013e+00 ? -3.624622e+01 > ? ? ? ?Energy of MO: ? 71 ? ? ?occ ? ? -1.329398e+00 ? -3.617506e+01 > ? ? ? ?Energy of MO: ? 72 ? ? ?occ ? ? -1.325774e+00 ? -3.607643e+01 > ? ? ? ?Energy of MO: ? 73 ? ? ?occ ? ? -1.319150e+00 ? -3.589619e+01 > ? ? ? ?Energy of MO: ? 74 ? ? ?occ ? ? -1.318636e+00 ? -3.588220e+01 > ? ? ? ?Energy of MO: ? 75 ? ? ?occ ? ? -1.318191e+00 ? -3.587008e+01 > ? ? ? ?Energy of MO: ? 76 ? ? ?occ ? ? -1.308820e+00 ? -3.561509e+01 > ? ? ? ?Energy of MO: ? 77 ? ? ?occ ? ? -1.308227e+00 ? -3.559894e+01 > ? ? ? ?Energy of MO: ? 78 ? ? ?occ ? ? -1.300854e+00 ? -3.539833e+01 > ? ? ? ?Energy of MO: ? 79 ? ? ?occ ? ? -1.283792e+00 ? -3.493405e+01 > ? ? ? ?Energy of MO: ? 80 ? ? ?occ ? ? -1.281775e+00 ? -3.487914e+01 > ? ? ? ?Energy of MO: ? 81 ? ? ?occ ? ? -1.279658e+00 ? -3.482155e+01 > ? ? ? ?Energy of MO: ? 82 ? ? ?occ ? ? -1.278452e+00 ? -3.478872e+01 > ? ? ? ?Energy of MO: ? 83 ? ? ?occ ? ? -1.272041e+00 ? -3.461426e+01 > ? ? ? ?Energy of MO: ? 84 ? ? ?occ ? ? -1.270311e+00 ? -3.456720e+01 > ? ? ? ?Energy of MO: ? 85 ? ? ?occ ? ? -1.257314e+00 ? -3.421354e+01 > ? ? ? ?Energy of MO: ? 86 ? ? ?occ ? ? -1.253560e+00 ? -3.411137e+01 > ? ? ? ?Energy of MO: ? 87 ? ? ?occ ? ? -1.247541e+00 ? -3.394760e+01 > ? ? ? ?Energy of MO: ? 88 ? ? ?occ ? ? -1.238378e+00 ? -3.369826e+01 > ? ? ? ?Energy of MO: ? 89 ? ? ?occ ? ? -1.235922e+00 ? -3.363142e+01 > ? ? ? ?Energy of MO: ? 90 ? ? ?occ ? ? -1.224670e+00 ? -3.332524e+01 > ? ? ? ?Energy of MO: ? 91 ? ? ?occ ? ? -1.223474e+00 ? -3.329269e+01 > ? ? ? ?Energy of MO: ? 92 ? ? ?occ ? ? -1.222683e+00 ? -3.327117e+01 > ? ? ? ?Energy of MO: ? 93 ? ? ?occ ? ? -1.218850e+00 ? -3.316687e+01 > ? ? ? ?Energy of MO: ? 94 ? ? ?occ ? ? -1.204316e+00 ? -3.277138e+01 > ? ? ? ?Energy of MO: ? 95 ? ? ?occ ? ? -1.200935e+00 ? -3.267936e+01 > ? ? ? ?Energy of MO: ? 96 ? ? ?occ ? ? -1.196474e+00 ? -3.255797e+01 > ? ? ? ?Energy of MO: ? 97 ? ? ?occ ? ? -1.196321e+00 ? -3.255382e+01 > ? ? ? ?Energy of MO: ? 98 ? ? ?occ ? ? -1.192743e+00 ? -3.245646e+01 > ? ? ? ?Energy of MO: ? 99 ? ? ?occ ? ? -1.191397e+00 ? -3.241983e+01 > ? ? ? ?Energy of MO: ? 100 ? ? occ ? ? -1.189947e+00 ? -3.238036e+01 > ? ? ? ?Energy of MO: ? 101 ? ? occ ? ? -1.188926e+00 ? -3.235257e+01 > ? ? ? ?Energy of MO: ? 102 ? ? occ ? ? -1.188037e+00 ? -3.232839e+01 > ? ? ? ?Energy of MO: ? 103 ? ? occ ? ? -1.183445e+00 ? -3.220345e+01 > ? ? ? ?Energy of MO: ? 104 ? ? occ ? ? -1.181909e+00 ? -3.216164e+01 > ? ? ? ?Energy of MO: ? 105 ? ? occ ? ? -1.181107e+00 ? -3.213981e+01 > ? ? ? ?Energy of MO: ? 106 ? ? occ ? ? -1.177561e+00 ? -3.204331e+01 > ? ? ? ?Energy of MO: ? 107 ? ? occ ? ? -1.174497e+00 ? -3.195995e+01 > ? ? ? ?Energy of MO: ? 108 ? ? occ ? ? -1.169102e+00 ? -3.181314e+01 > ? ? ? ?Energy of MO: ? 109 ? ? occ ? ? -1.168173e+00 ? -3.178786e+01 > ? ? ? ?Energy of MO: ? 110 ? ? occ ? ? -1.164658e+00 ? -3.169222e+01 > ? ? ? ?Energy of MO: ? 111 ? ? occ ? ? -1.161330e+00 ? -3.160165e+01 > ? ? ? ?Energy of MO: ? 112 ? ? occ ? ? -1.159148e+00 ? -3.154228e+01 > ? ? ? ?Energy of MO: ? 113 ? ? occ ? ? -1.157618e+00 ? -3.150065e+01 > ? ? ? ?Energy of MO: ? 114 ? ? occ ? ? -1.156268e+00 ? -3.146390e+01 > ? ? ? ?Energy of MO: ? 115 ? ? occ ? ? -1.152952e+00 ? -3.137366e+01 > ? ? ? ?Energy of MO: ? 116 ? ? occ ? ? -1.142300e+00 ? -3.108382e+01 > ? ? ? ?Energy of MO: ? 117 ? ? occ ? ? -1.141422e+00 ? -3.105991e+01 > ? ? ? ?Energy of MO: ? 118 ? ? occ ? ? -1.138481e+00 ? -3.097990e+01 > ? ? ? ?Energy of MO: ? 119 ? ? occ ? ? -1.137450e+00 ? -3.095184e+01 > ? ? ? ?Energy of MO: ? 120 ? ? occ ? ? -1.132722e+00 ? -3.082317e+01 > ? ? ? ?Energy of MO: ? 121 ? ? occ ? ? -1.129388e+00 ? -3.073246e+01 > ? ? ? ?Energy of MO: ? 122 ? ? occ ? ? -1.128242e+00 ? -3.070129e+01 > ? ? ? ?Energy of MO: ? 123 ? ? occ ? ? -1.124479e+00 ? -3.059889e+01 > ? ? ? ?Energy of MO: ? 124 ? ? occ ? ? -1.119419e+00 ? -3.046117e+01 > ? ? ? ?Energy of MO: ? 125 ? ? occ ? ? -1.116836e+00 ? -3.039091e+01 > ? ? ? ?Energy of MO: ? 126 ? ? occ ? ? -1.116339e+00 ? -3.037736e+01 > ? ? ? ?Energy of MO: ? 127 ? ? occ ? ? -1.112387e+00 ? -3.026982e+01 > ? ? ? ?Energy of MO: ? 128 ? ? occ ? ? -1.102464e+00 ? -2.999981e+01 > ? ? ? ?Energy of MO: ? 129 ? ? occ ? ? -1.102165e+00 ? -2.999168e+01 > ? ? ? ?Energy of MO: ? 130 ? ? occ ? ? -1.098698e+00 ? -2.989734e+01 > ? ? ? ?Energy of MO: ? 131 ? ? occ ? ? -1.096112e+00 ? -2.982696e+01 > ? ? ? ?Energy of MO: ? 132 ? ? occ ? ? -1.091815e+00 ? -2.971004e+01 > ? ? ? ?Energy of MO: ? 133 ? ? occ ? ? -1.086349e+00 ? -2.956131e+01 > ? ? ? ?Energy of MO: ? 134 ? ? occ ? ? -1.082115e+00 ? -2.944609e+01 > ? ? ? ?Energy of MO: ? 135 ? ? occ ? ? -1.081283e+00 ? -2.942344e+01 > ? ? ? ?Energy of MO: ? 136 ? ? occ ? ? -1.079527e+00 ? -2.937567e+01 > ? ? ? ?Energy of MO: ? 137 ? ? occ ? ? -1.075752e+00 ? -2.927294e+01 > ? ? ? ?Energy of MO: ? 138 ? ? occ ? ? -1.074940e+00 ? -2.925085e+01 > ? ? ? ?Energy of MO: ? 139 ? ? occ ? ? -1.069177e+00 ? -2.909401e+01 > ? ? ? ?Energy of MO: ? 140 ? ? occ ? ? -1.065122e+00 ? -2.898367e+01 > ? ? ? ?Energy of MO: ? 141 ? ? occ ? ? -1.056916e+00 ? -2.876038e+01 > ? ? ? ?Energy of MO: ? 142 ? ? occ ? ? -1.052730e+00 ? -2.864646e+01 > ? ? ? ?Energy of MO: ? 143 ? ? occ ? ? -1.049689e+00 ? -2.856372e+01 > ? ? ? ?Energy of MO: ? 144 ? ? occ ? ? -1.048880e+00 ? -2.854170e+01 > ? ? ? ?Energy of MO: ? 145 ? ? occ ? ? -1.046396e+00 ? -2.847410e+01 > ? ? ? ?Energy of MO: ? 146 ? ? occ ? ? -1.046310e+00 ? -2.847177e+01 > ? ? ? ?Energy of MO: ? 147 ? ? occ ? ? -1.037225e+00 ? -2.822454e+01 > ? ? ? ?Energy of MO: ? 148 ? ? occ ? ? -1.036856e+00 ? -2.821450e+01 > ? ? ? ?Energy of MO: ? 149 ? ? occ ? ? -1.035848e+00 ? -2.818709e+01 > ? ? ? ?Energy of MO: ? 150 ? ? occ ? ? -1.028466e+00 ? -2.798621e+01 > ? ? ? ?Energy of MO: ? 151 ? ? occ ? ? -1.026485e+00 ? -2.793231e+01 > ? ? ? ?Energy of MO: ? 152 ? ? occ ? ? -1.026011e+00 ? -2.791939e+01 > ? ? ? ?Energy of MO: ? 153 ? ? occ ? ? -1.021953e+00 ? -2.780898e+01 > ? ? ? ?Energy of MO: ? 154 ? ? occ ? ? -1.021738e+00 ? -2.780311e+01 > ? ? ? ?Energy of MO: ? 155 ? ? occ ? ? -1.021441e+00 ? -2.779504e+01 > ? ? ? ?Energy of MO: ? 156 ? ? occ ? ? -1.020694e+00 ? -2.777471e+01 > ? ? ? ?Energy of MO: ? 157 ? ? occ ? ? -1.015785e+00 ? -2.764115e+01 > ? ? ? ?Energy of MO: ? 158 ? ? occ ? ? -1.015313e+00 ? -2.762828e+01 > ? ? ? ?Energy of MO: ? 159 ? ? occ ? ? -1.015222e+00 ? -2.762582e+01 > ? ? ? ?Energy of MO: ? 160 ? ? occ ? ? -1.012657e+00 ? -2.755603e+01 > ? ? ? ?Energy of MO: ? 161 ? ? occ ? ? -1.011376e+00 ? -2.752115e+01 > ? ? ? ?Energy of MO: ? 162 ? ? occ ? ? -1.009369e+00 ? -2.746656e+01 > ? ? ? ?Energy of MO: ? 163 ? ? occ ? ? -1.008457e+00 ? -2.744174e+01 > ? ? ? ?Energy of MO: ? 164 ? ? occ ? ? -1.007057e+00 ? -2.740362e+01 > ? ? ? ?Energy of MO: ? 165 ? ? occ ? ? -1.006103e+00 ? -2.737768e+01 > ? ? ? ?Energy of MO: ? 166 ? ? occ ? ? -1.001516e+00 ? -2.725287e+01 > ? ? ? ?Energy of MO: ? 167 ? ? occ ? ? -9.978447e-01 ? -2.715295e+01 > ? ? ? ?Energy of MO: ? 168 ? ? occ ? ? -9.966888e-01 ? -2.712150e+01 > ? ? ? ?Energy of MO: ? 169 ? ? occ ? ? -9.961114e-01 ? -2.710579e+01 > ? ? ? ?Energy of MO: ? 170 ? ? occ ? ? -9.900442e-01 ? -2.694069e+01 > ? ? ? ?Energy of MO: ? 171 ? ? occ ? ? -9.898589e-01 ? -2.693565e+01 > ? ? ? ?Energy of MO: ? 172 ? ? occ ? ? -9.892561e-01 ? -2.691924e+01 > ? ? ? ?Energy of MO: ? 173 ? ? occ ? ? -9.885727e-01 ? -2.690065e+01 > ? ? ? ?Energy of MO: ? 174 ? ? occ ? ? -9.859360e-01 ? -2.682890e+01 > ? ? ? ?Energy of MO: ? 175 ? ? occ ? ? -9.838821e-01 ? -2.677301e+01 > ? ? ? ?Energy of MO: ? 176 ? ? occ ? ? -9.831252e-01 ? -2.675241e+01 > ? ? ? ?Energy of MO: ? 177 ? ? occ ? ? -9.826617e-01 ? -2.673980e+01 > ? ? ? ?Energy of MO: ? 178 ? ? occ ? ? -9.810294e-01 ? -2.669538e+01 > ? ? ? ?Energy of MO: ? 179 ? ? occ ? ? -9.809379e-01 ? -2.669289e+01 > ? ? ? ?Energy of MO: ? 180 ? ? occ ? ? -9.798911e-01 ? -2.666441e+01 > ? ? ? ?Energy of MO: ? 181 ? ? occ ? ? -9.744090e-01 ? -2.651523e+01 > ? ? ? ?Energy of MO: ? 182 ? ? occ ? ? -9.730993e-01 ? -2.647959e+01 > ? ? ? ?Energy of MO: ? 183 ? ? occ ? ? -9.722282e-01 ? -2.645589e+01 > ? ? ? ?Energy of MO: ? 184 ? ? occ ? ? -9.712778e-01 ? -2.643003e+01 > ? ? ? ?Energy of MO: ? 185 ? ? occ ? ? -9.707969e-01 ? -2.641694e+01 > ? ? ? ?Energy of MO: ? 186 ? ? occ ? ? -9.696802e-01 ? -2.638655e+01 > ? ? ? ?Energy of MO: ? 187 ? ? occ ? ? -9.622340e-01 ? -2.618393e+01 > ? ? ? ?Energy of MO: ? 188 ? ? occ ? ? -9.614234e-01 ? -2.616187e+01 > ? ? ? ?Energy of MO: ? 189 ? ? occ ? ? -9.602612e-01 ? -2.613025e+01 > ? ? ? ?Energy of MO: ? 190 ? ? occ ? ? -9.595298e-01 ? -2.611034e+01 > ? ? ? ?Energy of MO: ? 191 ? ? occ ? ? -9.571291e-01 ? -2.604502e+01 > ? ? ? ?Energy of MO: ? 192 ? ? occ ? ? -9.552424e-01 ? -2.599368e+01 > ? ? ? ?Energy of MO: ? 193 ? ? occ ? ? -9.537528e-01 ? -2.595314e+01 > ? ? ? ?Energy of MO: ? 194 ? ? occ ? ? -9.509867e-01 ? -2.587787e+01 > ? ? ? ?Energy of MO: ? 195 ? ? occ ? ? -9.502913e-01 ? -2.585895e+01 > ? ? ? ?Energy of MO: ? 196 ? ? occ ? ? -9.475610e-01 ? -2.578465e+01 > ? ? ? ?Energy of MO: ? 197 ? ? occ ? ? -9.463462e-01 ? -2.575160e+01 > ? ? ? ?Energy of MO: ? 198 ? ? occ ? ? -9.375443e-01 ? -2.551208e+01 > ? ? ? ?Energy of MO: ? 199 ? ? occ ? ? -9.366655e-01 ? -2.548817e+01 > ? ? ? ?Energy of MO: ? 200 ? ? occ ? ? -9.355783e-01 ? -2.545859e+01 > ? ? ? ?Energy of MO: ? 201 ? ? occ ? ? -9.261937e-01 ? -2.520321e+01 > ? ? ? ?Energy of MO: ? 202 ? ? occ ? ? -9.241051e-01 ? -2.514638e+01 > ? ? ? ?Energy of MO: ? 203 ? ? occ ? ? -9.170062e-01 ? -2.495321e+01 > ? ? ? ?Energy of MO: ? 204 ? ? occ ? ? -9.155628e-01 ? -2.491393e+01 > ? ? ? ?Energy of MO: ? 205 ? ? occ ? ? -9.154395e-01 ? -2.491058e+01 > ? ? ? ?Energy of MO: ? 206 ? ? occ ? ? -9.136004e-01 ? -2.486053e+01 > ? ? ? ?Energy of MO: ? 207 ? ? occ ? ? -9.125383e-01 ? -2.483163e+01 > ? ? ? ?Energy of MO: ? 208 ? ? occ ? ? -9.103571e-01 ? -2.477228e+01 > ? ? ? ?Energy of MO: ? 209 ? ? occ ? ? -9.051427e-01 ? -2.463038e+01 > ? ? ? ?Energy of MO: ? 210 ? ? occ ? ? -9.049923e-01 ? -2.462629e+01 > ? ? ? ?Energy of MO: ? 211 ? ? occ ? ? -8.983972e-01 ? -2.444683e+01 > ? ? ? ?Energy of MO: ? 212 ? ? occ ? ? -8.981099e-01 ? -2.443901e+01 > ? ? ? ?Energy of MO: ? 213 ? ? occ ? ? -8.978152e-01 ? -2.443099e+01 > ? ? ? ?Energy of MO: ? 214 ? ? occ ? ? -8.900763e-01 ? -2.422040e+01 > ? ? ? ?Energy of MO: ? 215 ? ? occ ? ? -8.888298e-01 ? -2.418648e+01 > ? ? ? ?Energy of MO: ? 216 ? ? occ ? ? -8.868414e-01 ? -2.413238e+01 > ? ? ? ?Energy of MO: ? 217 ? ? occ ? ? -8.864863e-01 ? -2.412271e+01 > ? ? ? ?Energy of MO: ? 218 ? ? occ ? ? -8.850527e-01 ? -2.408370e+01 > ? ? ? ?Energy of MO: ? 219 ? ? occ ? ? -8.843041e-01 ? -2.406333e+01 > ? ? ? ?Energy of MO: ? 220 ? ? occ ? ? -8.839820e-01 ? -2.405457e+01 > ? ? ? ?Energy of MO: ? 221 ? ? occ ? ? -8.829105e-01 ? -2.402541e+01 > ? ? ? ?Energy of MO: ? 222 ? ? occ ? ? -8.826186e-01 ? -2.401747e+01 > ? ? ? ?Energy of MO: ? 223 ? ? occ ? ? -8.711220e-01 ? -2.370463e+01 > ? ? ? ?Energy of MO: ? 224 ? ? occ ? ? -8.704923e-01 ? -2.368749e+01 > ? ? ? ?Energy of MO: ? 225 ? ? occ ? ? -8.668484e-01 ? -2.358833e+01 > ? ? ? ?Energy of MO: ? 226 ? ? occ ? ? -8.668102e-01 ? -2.358729e+01 > ? ? ? ?Energy of MO: ? 227 ? ? occ ? ? -8.635797e-01 ? -2.349939e+01 > ? ? ? ?Energy of MO: ? 228 ? ? occ ? ? -8.633901e-01 ? -2.349423e+01 > ? ? ? ?Energy of MO: ? 229 ? ? occ ? ? -8.608538e-01 ? -2.342521e+01 > ? ? ? ?Energy of MO: ? 230 ? ? occ ? ? -8.593862e-01 ? -2.338528e+01 > ? ? ? ?Energy of MO: ? 231 ? ? occ ? ? -8.593346e-01 ? -2.338387e+01 > ? ? ? ?Energy of MO: ? 232 ? ? occ ? ? -8.591599e-01 ? -2.337912e+01 > ? ? ? ?Energy of MO: ? 233 ? ? occ ? ? -8.574894e-01 ? -2.333366e+01 > ? ? ? ?Energy of MO: ? 234 ? ? occ ? ? -8.566541e-01 ? -2.331093e+01 > ? ? ? ?Energy of MO: ? 235 ? ? occ ? ? -8.564286e-01 ? -2.330479e+01 > ? ? ? ?Energy of MO: ? 236 ? ? occ ? ? -8.529955e-01 ? -2.321137e+01 > ? ? ? ?Energy of MO: ? 237 ? ? occ ? ? -8.526023e-01 ? -2.320068e+01 > ? ? ? ?Energy of MO: ? 238 ? ? occ ? ? -8.508621e-01 ? -2.315332e+01 > ? ? ? ?Energy of MO: ? 239 ? ? occ ? ? -8.497408e-01 ? -2.312281e+01 > ? ? ? ?Energy of MO: ? 240 ? ? occ ? ? -8.485063e-01 ? -2.308922e+01 > ? ? ? ?Energy of MO: ? 241 ? ? occ ? ? -8.467803e-01 ? -2.304225e+01 > ? ? ? ?Energy of MO: ? 242 ? ? occ ? ? -8.438704e-01 ? -2.296307e+01 > ? ? ? ?Energy of MO: ? 243 ? ? occ ? ? -8.431177e-01 ? -2.294258e+01 > ? ? ? ?Energy of MO: ? 244 ? ? occ ? ? -8.410994e-01 ? -2.288766e+01 > ? ? ? ?Energy of MO: ? 245 ? ? occ ? ? -8.402322e-01 ? -2.286406e+01 > ? ? ? ?Energy of MO: ? 246 ? ? occ ? ? -8.391642e-01 ? -2.283500e+01 > ? ? ? ?Energy of MO: ? 247 ? ? occ ? ? -8.391599e-01 ? -2.283488e+01 > ? ? ? ?Energy of MO: ? 248 ? ? occ ? ? -8.371538e-01 ? -2.278030e+01 > ? ? ? ?Energy of MO: ? 249 ? ? occ ? ? -8.352844e-01 ? -2.272943e+01 > ? ? ? ?Energy of MO: ? 250 ? ? occ ? ? -8.311861e-01 ? -2.261791e+01 > ? ? ? ?Energy of MO: ? 251 ? ? occ ? ? -8.297213e-01 ? -2.257805e+01 > ? ? ? ?Energy of MO: ? 252 ? ? occ ? ? -8.295296e-01 ? -2.257283e+01 > ? ? ? ?Energy of MO: ? 253 ? ? occ ? ? -8.291768e-01 ? -2.256323e+01 > ? ? ? ?Energy of MO: ? 254 ? ? occ ? ? -8.278595e-01 ? -2.252738e+01 > ? ? ? ?Energy of MO: ? 255 ? ? occ ? ? -8.257962e-01 ? -2.247124e+01 > ? ? ? ?Energy of MO: ? 256 ? ? occ ? ? -8.256984e-01 ? -2.246858e+01 > ? ? ? ?Energy of MO: ? 257 ? ? occ ? ? -8.254295e-01 ? -2.246126e+01 > ? ? ? ?Energy of MO: ? 258 ? ? occ ? ? -8.211626e-01 ? -2.234515e+01 > ? ? ? ?Energy of MO: ? 259 ? ? occ ? ? -8.171482e-01 ? -2.223591e+01 > ? ? ? ?Energy of MO: ? 260 ? ? occ ? ? -8.159812e-01 ? -2.220416e+01 > ? ? ? ?Energy of MO: ? 261 ? ? occ ? ? -8.154528e-01 ? -2.218978e+01 > ? ? ? ?Energy of MO: ? 262 ? ? occ ? ? -8.134481e-01 ? -2.213523e+01 > ? ? ? ?Energy of MO: ? 263 ? ? occ ? ? -8.108122e-01 ? -2.206350e+01 > ? ? ? ?Energy of MO: ? 264 ? ? occ ? ? -8.102532e-01 ? -2.204829e+01 > ? ? ? ?Energy of MO: ? 265 ? ? occ ? ? -8.070760e-01 ? -2.196183e+01 > ? ? ? ?Energy of MO: ? 266 ? ? occ ? ? -8.069202e-01 ? -2.195759e+01 > ? ? ? ?Energy of MO: ? 267 ? ? occ ? ? -8.041550e-01 ? -2.188235e+01 > ? ? ? ?Energy of MO: ? 268 ? ? occ ? ? -8.040905e-01 ? -2.188059e+01 > ? ? ? ?Energy of MO: ? 269 ? ? occ ? ? -7.981844e-01 ? -2.171988e+01 > ? ? ? ?Energy of MO: ? 270 ? ? occ ? ? -7.975935e-01 ? -2.170380e+01 > ? ? ? ?Energy of MO: ? 271 ? ? occ ? ? -7.973939e-01 ? -2.169837e+01 > ? ? ? ?Energy of MO: ? 272 ? ? occ ? ? -7.965687e-01 ? -2.167591e+01 > ? ? ? ?Energy of MO: ? 273 ? ? occ ? ? -7.912495e-01 ? -2.153117e+01 > ? ? ? ?Energy of MO: ? 274 ? ? occ ? ? -7.882886e-01 ? -2.145060e+01 > ? ? ? ?Energy of MO: ? 275 ? ? occ ? ? -7.852568e-01 ? -2.136810e+01 > ? ? ? ?Energy of MO: ? 276 ? ? occ ? ? -7.851287e-01 ? -2.136461e+01 > ? ? ? ?Energy of MO: ? 277 ? ? occ ? ? -7.837166e-01 ? -2.132618e+01 > ? ? ? ?Energy of MO: ? 278 ? ? occ ? ? -7.826133e-01 ? -2.129616e+01 > ? ? ? ?Energy of MO: ? 279 ? ? occ ? ? -7.818631e-01 ? -2.127575e+01 > ? ? ? ?Energy of MO: ? 280 ? ? occ ? ? -7.799985e-01 ? -2.122501e+01 > ? ? ? ?Energy of MO: ? 281 ? ? occ ? ? -7.787166e-01 ? -2.119013e+01 > ? ? ? ?Energy of MO: ? 282 ? ? occ ? ? -7.697899e-01 ? -2.094722e+01 > ? ? ? ?Energy of MO: ? 283 ? ? occ ? ? -7.694590e-01 ? -2.093821e+01 > ? ? ? ?Energy of MO: ? 284 ? ? occ ? ? -7.693593e-01 ? -2.093550e+01 > ? ? ? ?Energy of MO: ? 285 ? ? occ ? ? -7.620861e-01 ? -2.073758e+01 > ? ? ? ?Energy of MO: ? 286 ? ? occ ? ? -7.611864e-01 ? -2.071310e+01 > ? ? ? ?Energy of MO: ? 287 ? ? occ ? ? -7.607431e-01 ? -2.070104e+01 > ? ? ? ?Energy of MO: ? 288 ? ? occ ? ? -7.559856e-01 ? -2.057158e+01 > ? ? ? ?Energy of MO: ? 289 ? ? occ ? ? -7.550240e-01 ? -2.054541e+01 > ? ? ? ?Energy of MO: ? 290 ? ? occ ? ? -7.544400e-01 ? -2.052952e+01 > ? ? ? ?Energy of MO: ? 291 ? ? occ ? ? -7.541479e-01 ? -2.052157e+01 > ? ? ? ?Energy of MO: ? 292 ? ? occ ? ? -7.519152e-01 ? -2.046082e+01 > ? ? ? ?Energy of MO: ? 293 ? ? occ ? ? -7.510820e-01 ? -2.043814e+01 > ? ? ? ?Energy of MO: ? 294 ? ? occ ? ? -7.503423e-01 ? -2.041802e+01 > ? ? ? ?Energy of MO: ? 295 ? ? occ ? ? -7.473047e-01 ? -2.033536e+01 > ? ? ? ?Energy of MO: ? 296 ? ? occ ? ? -7.463398e-01 ? -2.030910e+01 > ? ? ? ?Energy of MO: ? 297 ? ? occ ? ? -7.439738e-01 ? -2.024472e+01 > ? ? ? ?Energy of MO: ? 298 ? ? occ ? ? -7.424408e-01 ? -2.020301e+01 > ? ? ? ?Energy of MO: ? 299 ? ? occ ? ? -7.408303e-01 ? -2.015918e+01 > ? ? ? ?Energy of MO: ? 300 ? ? occ ? ? -7.400982e-01 ? -2.013926e+01 > ? ? ? ?Energy of MO: ? 301 ? ? occ ? ? -7.400732e-01 ? -2.013858e+01 > ? ? ? ?Energy of MO: ? 302 ? ? occ ? ? -7.380483e-01 ? -2.008348e+01 > ? ? ? ?Energy of MO: ? 303 ? ? occ ? ? -7.380289e-01 ? -2.008295e+01 > ? ? ? ?Energy of MO: ? 304 ? ? occ ? ? -7.379262e-01 ? -2.008015e+01 > ? ? ? ?Energy of MO: ? 305 ? ? occ ? ? -7.369775e-01 ? -2.005434e+01 > ? ? ? ?Energy of MO: ? 306 ? ? occ ? ? -7.361261e-01 ? -2.003117e+01 > ? ? ? ?Energy of MO: ? 307 ? ? occ ? ? -7.358391e-01 ? -2.002336e+01 > ? ? ? ?Energy of MO: ? 308 ? ? occ ? ? -7.355378e-01 ? -2.001516e+01 > ? ? ? ?Energy of MO: ? 309 ? ? occ ? ? -7.352463e-01 ? -2.000723e+01 > ? ? ? ?Energy of MO: ? 310 ? ? occ ? ? -7.341364e-01 ? -1.997703e+01 > ? ? ? ?Energy of MO: ? 311 ? ? occ ? ? -7.335232e-01 ? -1.996034e+01 > ? ? ? ?Energy of MO: ? 312 ? ? occ ? ? -7.334507e-01 ? -1.995837e+01 > ? ? ? ?Energy of MO: ? 313 ? ? occ ? ? -7.324321e-01 ? -1.993065e+01 > ? ? ? ?Energy of MO: ? 314 ? ? occ ? ? -7.319568e-01 ? -1.991772e+01 > ? ? ? ?Energy of MO: ? 315 ? ? occ ? ? -7.289021e-01 ? -1.983459e+01 > ? ? ? ?Energy of MO: ? 316 ? ? occ ? ? -7.282528e-01 ? -1.981693e+01 > ? ? ? ?Energy of MO: ? 317 ? ? occ ? ? -7.282278e-01 ? -1.981625e+01 > ? ? ? ?Energy of MO: ? 318 ? ? occ ? ? -7.259545e-01 ? -1.975438e+01 > ? ? ? ?Energy of MO: ? 319 ? ? occ ? ? -7.257580e-01 ? -1.974904e+01 > ? ? ? ?Energy of MO: ? 320 ? ? occ ? ? -7.244796e-01 ? -1.971425e+01 > ? ? ? ?Energy of MO: ? 321 ? ? occ ? ? -7.226341e-01 ? -1.966403e+01 > ? ? ? ?Energy of MO: ? 322 ? ? occ ? ? -7.219285e-01 ? -1.964483e+01 > ? ? ? ?Energy of MO: ? 323 ? ? occ ? ? -7.215652e-01 ? -1.963494e+01 > ? ? ? ?Energy of MO: ? 324 ? ? occ ? ? -7.208335e-01 ? -1.961504e+01 > ? ? ? ?Energy of MO: ? 325 ? ? occ ? ? -7.206253e-01 ? -1.960937e+01 > ? ? ? ?Energy of MO: ? 326 ? ? occ ? ? -7.197071e-01 ? -1.958438e+01 > ? ? ? ?Energy of MO: ? 327 ? ? occ ? ? -7.179465e-01 ? -1.953648e+01 > ? ? ? ?Energy of MO: ? 328 ? ? occ ? ? -7.175220e-01 ? -1.952492e+01 > ? ? ? ?Energy of MO: ? 329 ? ? occ ? ? -7.174201e-01 ? -1.952215e+01 > ? ? ? ?Energy of MO: ? 330 ? ? occ ? ? -7.138734e-01 ? -1.942564e+01 > ? ? ? ?Energy of MO: ? 331 ? ? occ ? ? -7.120881e-01 ? -1.937706e+01 > ? ? ? ?Energy of MO: ? 332 ? ? occ ? ? -7.112638e-01 ? -1.935463e+01 > ? ? ? ?Energy of MO: ? 333 ? ? occ ? ? -7.083486e-01 ? -1.927530e+01 > ? ? ? ?Energy of MO: ? 334 ? ? occ ? ? -7.073103e-01 ? -1.924705e+01 > ? ? ? ?Energy of MO: ? 335 ? ? occ ? ? -7.060200e-01 ? -1.921194e+01 > ? ? ? ?Energy of MO: ? 336 ? ? occ ? ? -7.059544e-01 ? -1.921015e+01 > ? ? ? ?Energy of MO: ? 337 ? ? occ ? ? -7.039584e-01 ? -1.915584e+01 > ? ? ? ?Energy of MO: ? 338 ? ? occ ? ? -6.992310e-01 ? -1.902720e+01 > ? ? ? ?Energy of MO: ? 339 ? ? occ ? ? -6.985006e-01 ? -1.900732e+01 > ? ? ? ?Energy of MO: ? 340 ? ? occ ? ? -6.948007e-01 ? -1.890664e+01 > ? ? ? ?Energy of MO: ? 341 ? ? occ ? ? -6.932165e-01 ? -1.886353e+01 > ? ? ? ?Energy of MO: ? 342 ? ? occ ? ? -6.931457e-01 ? -1.886160e+01 > ? ? ? ?Energy of MO: ? 343 ? ? occ ? ? -6.907285e-01 ? -1.879583e+01 > ? ? ? ?Energy of MO: ? 344 ? ? occ ? ? -6.905326e-01 ? -1.879050e+01 > ? ? ? ?Energy of MO: ? 345 ? ? occ ? ? -6.877747e-01 ? -1.871545e+01 > ? ? ? ?Energy of MO: ? 346 ? ? occ ? ? -6.876853e-01 ? -1.871302e+01 > ? ? ? ?Energy of MO: ? 347 ? ? occ ? ? -6.856362e-01 ? -1.865726e+01 > ? ? ? ?Energy of MO: ? 348 ? ? occ ? ? -6.851781e-01 ? -1.864480e+01 > ? ? ? ?Energy of MO: ? 349 ? ? occ ? ? -6.849660e-01 ? -1.863902e+01 > ? ? ? ?Energy of MO: ? 350 ? ? occ ? ? -6.839403e-01 ? -1.861111e+01 > ? ? ? ?Energy of MO: ? 351 ? ? occ ? ? -6.836268e-01 ? -1.860258e+01 > ? ? ? ?Energy of MO: ? 352 ? ? occ ? ? -6.835617e-01 ? -1.860081e+01 > ? ? ? ?Energy of MO: ? 353 ? ? occ ? ? -6.832029e-01 ? -1.859105e+01 > ? ? ? ?Energy of MO: ? 354 ? ? occ ? ? -6.787028e-01 ? -1.846859e+01 > ? ? ? ?Energy of MO: ? 355 ? ? occ ? ? -6.775562e-01 ? -1.843739e+01 > ? ? ? ?Energy of MO: ? 356 ? ? occ ? ? -6.772606e-01 ? -1.842935e+01 > ? ? ? ?Energy of MO: ? 357 ? ? occ ? ? -6.768119e-01 ? -1.841714e+01 > ? ? ? ?Energy of MO: ? 358 ? ? occ ? ? -6.744018e-01 ? -1.835155e+01 > ? ? ? ?Energy of MO: ? 359 ? ? occ ? ? -6.741638e-01 ? -1.834508e+01 > ? ? ? ?Energy of MO: ? 360 ? ? occ ? ? -6.721411e-01 ? -1.829004e+01 > ? ? ? ?Energy of MO: ? 361 ? ? occ ? ? -6.718226e-01 ? -1.828137e+01 > ? ? ? ?Energy of MO: ? 362 ? ? occ ? ? -6.715724e-01 ? -1.827456e+01 > ? ? ? ?Energy of MO: ? 363 ? ? occ ? ? -6.711742e-01 ? -1.826373e+01 > ? ? ? ?Energy of MO: ? 364 ? ? occ ? ? -6.699921e-01 ? -1.823156e+01 > ? ? ? ?Energy of MO: ? 365 ? ? occ ? ? -6.692426e-01 ? -1.821116e+01 > ? ? ? ?Energy of MO: ? 366 ? ? occ ? ? -6.688716e-01 ? -1.820107e+01 > ? ? ? ?Energy of MO: ? 367 ? ? occ ? ? -6.681039e-01 ? -1.818018e+01 > ? ? ? ?Energy of MO: ? 368 ? ? occ ? ? -6.678244e-01 ? -1.817257e+01 > ? ? ? ?Energy of MO: ? 369 ? ? occ ? ? -6.669862e-01 ? -1.814976e+01 > ? ? ? ?Energy of MO: ? 370 ? ? occ ? ? -6.657963e-01 ? -1.811739e+01 > ? ? ? ?Energy of MO: ? 371 ? ? occ ? ? -6.656478e-01 ? -1.811334e+01 > ? ? ? ?Energy of MO: ? 372 ? ? occ ? ? -6.648627e-01 ? -1.809198e+01 > ? ? ? ?Energy of MO: ? 373 ? ? occ ? ? -6.646459e-01 ? -1.808608e+01 > ? ? ? ?Energy of MO: ? 374 ? ? occ ? ? -6.645362e-01 ? -1.808309e+01 > ? ? ? ?Energy of MO: ? 375 ? ? occ ? ? -6.645043e-01 ? -1.808223e+01 > ? ? ? ?Energy of MO: ? 376 ? ? occ ? ? -6.631989e-01 ? -1.804670e+01 > ? ? ? ?Energy of MO: ? 377 ? ? occ ? ? -6.630775e-01 ? -1.804340e+01 > ? ? ? ?Energy of MO: ? 378 ? ? occ ? ? -6.622223e-01 ? -1.802013e+01 > ? ? ? ?Energy of MO: ? 379 ? ? occ ? ? -6.611789e-01 ? -1.799174e+01 > ? ? ? ?Energy of MO: ? 380 ? ? occ ? ? -6.594636e-01 ? -1.794506e+01 > ? ? ? ?Energy of MO: ? 381 ? ? occ ? ? -6.564341e-01 ? -1.786262e+01 > ? ? ? ?Energy of MO: ? 382 ? ? occ ? ? -6.555323e-01 ? -1.783809e+01 > ? ? ? ?Energy of MO: ? 383 ? ? occ ? ? -6.535997e-01 ? -1.778549e+01 > ? ? ? ?Energy of MO: ? 384 ? ? occ ? ? -6.528886e-01 ? -1.776615e+01 > ? ? ? ?Energy of MO: ? 385 ? ? occ ? ? -6.528155e-01 ? -1.776416e+01 > ? ? ? ?Energy of MO: ? 386 ? ? occ ? ? -6.515146e-01 ? -1.772876e+01 > ? ? ? ?Energy of MO: ? 387 ? ? occ ? ? -6.514533e-01 ? -1.772709e+01 > ? ? ? ?Energy of MO: ? 388 ? ? occ ? ? -6.509930e-01 ? -1.771456e+01 > ? ? ? ?Energy of MO: ? 389 ? ? occ ? ? -6.503225e-01 ? -1.769632e+01 > ? ? ? ?Energy of MO: ? 390 ? ? occ ? ? -6.479094e-01 ? -1.763065e+01 > ? ? ? ?Energy of MO: ? 391 ? ? occ ? ? -6.478306e-01 ? -1.762851e+01 > ? ? ? ?Energy of MO: ? 392 ? ? occ ? ? -6.467411e-01 ? -1.759886e+01 > ? ? ? ?Energy of MO: ? 393 ? ? occ ? ? -6.450848e-01 ? -1.755379e+01 > ? ? ? ?Energy of MO: ? 394 ? ? occ ? ? -6.439383e-01 ? -1.752259e+01 > ? ? ? ?Energy of MO: ? 395 ? ? occ ? ? -6.435728e-01 ? -1.751265e+01 > ? ? ? ?Energy of MO: ? 396 ? ? occ ? ? -6.416934e-01 ? -1.746151e+01 > ? ? ? ?Energy of MO: ? 397 ? ? occ ? ? -6.408604e-01 ? -1.743884e+01 > ? ? ? ?Energy of MO: ? 398 ? ? occ ? ? -6.401327e-01 ? -1.741904e+01 > ? ? ? ?Energy of MO: ? 399 ? ? occ ? ? -6.396576e-01 ? -1.740611e+01 > ? ? ? ?Energy of MO: ? 400 ? ? occ ? ? -6.395660e-01 ? -1.740361e+01 > ? ? ? ?Energy of MO: ? 401 ? ? occ ? ? -6.384373e-01 ? -1.737290e+01 > ? ? ? ?Energy of MO: ? 402 ? ? occ ? ? -6.372574e-01 ? -1.734079e+01 > ? ? ? ?Energy of MO: ? 403 ? ? occ ? ? -6.359445e-01 ? -1.730507e+01 > ? ? ? ?Energy of MO: ? 404 ? ? occ ? ? -6.355751e-01 ? -1.729502e+01 > ? ? ? ?Energy of MO: ? 405 ? ? occ ? ? -6.340361e-01 ? -1.725314e+01 > ? ? ? ?Energy of MO: ? 406 ? ? occ ? ? -6.336502e-01 ? -1.724264e+01 > ? ? ? ?Energy of MO: ? 407 ? ? occ ? ? -6.335939e-01 ? -1.724110e+01 > ? ? ? ?Energy of MO: ? 408 ? ? occ ? ? -6.330209e-01 ? -1.722551e+01 > ? ? ? ?Energy of MO: ? 409 ? ? occ ? ? -6.316171e-01 ? -1.718731e+01 > ? ? ? ?Energy of MO: ? 410 ? ? occ ? ? -6.315873e-01 ? -1.718650e+01 > ? ? ? ?Energy of MO: ? 411 ? ? occ ? ? -6.308182e-01 ? -1.716557e+01 > ? ? ? ?Energy of MO: ? 412 ? ? occ ? ? -6.307744e-01 ? -1.716438e+01 > ? ? ? ?Energy of MO: ? 413 ? ? occ ? ? -6.286607e-01 ? -1.710687e+01 > ? ? ? ?Energy of MO: ? 414 ? ? occ ? ? -6.284724e-01 ? -1.710174e+01 > ? ? ? ?Energy of MO: ? 415 ? ? occ ? ? -6.281469e-01 ? -1.709288e+01 > ? ? ? ?Energy of MO: ? 416 ? ? occ ? ? -6.278695e-01 ? -1.708533e+01 > ? ? ? ?Energy of MO: ? 417 ? ? occ ? ? -6.276182e-01 ? -1.707850e+01 > ? ? ? ?Energy of MO: ? 418 ? ? occ ? ? -6.275522e-01 ? -1.707670e+01 > ? ? ? ?Energy of MO: ? 419 ? ? occ ? ? -6.272246e-01 ? -1.706779e+01 > ? ? ? ?Energy of MO: ? 420 ? ? occ ? ? -6.269012e-01 ? -1.705899e+01 > ? ? ? ?Energy of MO: ? 421 ? ? occ ? ? -6.264604e-01 ? -1.704699e+01 > ? ? ? ?Energy of MO: ? 422 ? ? occ ? ? -6.239947e-01 ? -1.697990e+01 > ? ? ? ?Energy of MO: ? 423 ? ? occ ? ? -6.221109e-01 ? -1.692863e+01 > ? ? ? ?Energy of MO: ? 424 ? ? occ ? ? -6.214207e-01 ? -1.690985e+01 > ? ? ? ?Energy of MO: ? 425 ? ? occ ? ? -6.198501e-01 ? -1.686711e+01 > ? ? ? ?Energy of MO: ? 426 ? ? occ ? ? -6.192559e-01 ? -1.685095e+01 > ? ? ? ?Energy of MO: ? 427 ? ? occ ? ? -6.189149e-01 ? -1.684167e+01 > ? ? ? ?Energy of MO: ? 428 ? ? occ ? ? -6.171881e-01 ? -1.679468e+01 > ? ? ? ?Energy of MO: ? 429 ? ? occ ? ? -6.158600e-01 ? -1.675854e+01 > ? ? ? ?Energy of MO: ? 430 ? ? occ ? ? -6.158238e-01 ? -1.675755e+01 > ? ? ? ?Energy of MO: ? 431 ? ? occ ? ? -6.141115e-01 ? -1.671096e+01 > ? ? ? ?Energy of MO: ? 432 ? ? occ ? ? -6.140458e-01 ? -1.670917e+01 > ? ? ? ?Energy of MO: ? 433 ? ? occ ? ? -6.115077e-01 ? -1.664010e+01 > ? ? ? ?Energy of MO: ? 434 ? ? occ ? ? -6.109228e-01 ? -1.662419e+01 > ? ? ? ?Energy of MO: ? 435 ? ? occ ? ? -6.105547e-01 ? -1.661417e+01 > ? ? ? ?Energy of MO: ? 436 ? ? occ ? ? -6.103076e-01 ? -1.660745e+01 > ? ? ? ?Energy of MO: ? 437 ? ? occ ? ? -6.102615e-01 ? -1.660619e+01 > ? ? ? ?Energy of MO: ? 438 ? ? occ ? ? -6.100030e-01 ? -1.659916e+01 > ? ? ? ?Energy of MO: ? 439 ? ? occ ? ? -6.092596e-01 ? -1.657893e+01 > ? ? ? ?Energy of MO: ? 440 ? ? occ ? ? -6.090933e-01 ? -1.657440e+01 > ? ? ? ?Energy of MO: ? 441 ? ? occ ? ? -6.079546e-01 ? -1.654342e+01 > ? ? ? ?Energy of MO: ? 442 ? ? occ ? ? -6.074295e-01 ? -1.652913e+01 > ? ? ? ?Energy of MO: ? 443 ? ? occ ? ? -6.073595e-01 ? -1.652722e+01 > ? ? ? ?Energy of MO: ? 444 ? ? occ ? ? -6.073360e-01 ? -1.652659e+01 > ? ? ? ?Energy of MO: ? 445 ? ? occ ? ? -6.072084e-01 ? -1.652311e+01 > ? ? ? ?Energy of MO: ? 446 ? ? occ ? ? -6.046855e-01 ? -1.645446e+01 > ? ? ? ?Energy of MO: ? 447 ? ? occ ? ? -6.044022e-01 ? -1.644675e+01 > ? ? ? ?Energy of MO: ? 448 ? ? occ ? ? -6.042658e-01 ? -1.644304e+01 > ? ? ? ?Energy of MO: ? 449 ? ? occ ? ? -6.041748e-01 ? -1.644056e+01 > ? ? ? ?Energy of MO: ? 450 ? ? occ ? ? -6.033950e-01 ? -1.641934e+01 > ? ? ? ?Energy of MO: ? 451 ? ? occ ? ? -6.033488e-01 ? -1.641809e+01 > ? ? ? ?Energy of MO: ? 452 ? ? occ ? ? -6.029871e-01 ? -1.640824e+01 > ? ? ? ?Energy of MO: ? 453 ? ? occ ? ? -6.024445e-01 ? -1.639348e+01 > ? ? ? ?Energy of MO: ? 454 ? ? occ ? ? -6.021759e-01 ? -1.638617e+01 > ? ? ? ?Energy of MO: ? 455 ? ? occ ? ? -6.011104e-01 ? -1.635718e+01 > ? ? ? ?Energy of MO: ? 456 ? ? occ ? ? -6.001081e-01 ? -1.632990e+01 > ? ? ? ?Energy of MO: ? 457 ? ? occ ? ? -5.998125e-01 ? -1.632186e+01 > ? ? ? ?Energy of MO: ? 458 ? ? occ ? ? -5.990509e-01 ? -1.630113e+01 > ? ? ? ?Energy of MO: ? 459 ? ? occ ? ? -5.990271e-01 ? -1.630049e+01 > ? ? ? ?Energy of MO: ? 460 ? ? occ ? ? -5.989628e-01 ? -1.629874e+01 > ? ? ? ?Energy of MO: ? 461 ? ? occ ? ? -5.984597e-01 ? -1.628505e+01 > ? ? ? ?Energy of MO: ? 462 ? ? occ ? ? -5.983742e-01 ? -1.628272e+01 > ? ? ? ?Energy of MO: ? 463 ? ? occ ? ? -5.976127e-01 ? -1.626200e+01 > ? ? ? ?Energy of MO: ? 464 ? ? occ ? ? -5.969433e-01 ? -1.624378e+01 > ? ? ? ?Energy of MO: ? 465 ? ? occ ? ? -5.965848e-01 ? -1.623403e+01 > ? ? ? ?Energy of MO: ? 466 ? ? occ ? ? -5.957889e-01 ? -1.621237e+01 > ? ? ? ?Energy of MO: ? 467 ? ? occ ? ? -5.953138e-01 ? -1.619944e+01 > ? ? ? ?Energy of MO: ? 468 ? ? occ ? ? -5.950820e-01 ? -1.619313e+01 > ? ? ? ?Energy of MO: ? 469 ? ? occ ? ? -5.950038e-01 ? -1.619101e+01 > ? ? ? ?Energy of MO: ? 470 ? ? occ ? ? -5.924133e-01 ? -1.612051e+01 > ? ? ? ?Energy of MO: ? 471 ? ? occ ? ? -5.923770e-01 ? -1.611953e+01 > ? ? ? ?Energy of MO: ? 472 ? ? occ ? ? -5.919807e-01 ? -1.610874e+01 > ? ? ? ?Energy of MO: ? 473 ? ? occ ? ? -5.919153e-01 ? -1.610696e+01 > ? ? ? ?Energy of MO: ? 474 ? ? occ ? ? -5.910312e-01 ? -1.608291e+01 > ? ? ? ?Energy of MO: ? 475 ? ? occ ? ? -5.907837e-01 ? -1.607617e+01 > ? ? ? ?Energy of MO: ? 476 ? ? occ ? ? -5.904989e-01 ? -1.606842e+01 > ? ? ? ?Energy of MO: ? 477 ? ? occ ? ? -5.900915e-01 ? -1.605733e+01 > ? ? ? ?Energy of MO: ? 478 ? ? occ ? ? -5.897629e-01 ? -1.604839e+01 > ? ? ? ?Energy of MO: ? 479 ? ? occ ? ? -5.896409e-01 ? -1.604507e+01 > ? ? ? ?Energy of MO: ? 480 ? ? occ ? ? -5.889617e-01 ? -1.602659e+01 > ? ? ? ?Energy of MO: ? 481 ? ? occ ? ? -5.885608e-01 ? -1.601568e+01 > ? ? ? ?Energy of MO: ? 482 ? ? occ ? ? -5.882600e-01 ? -1.600750e+01 > ? ? ? ?Energy of MO: ? 483 ? ? occ ? ? -5.877153e-01 ? -1.599268e+01 > ? ? ? ?Energy of MO: ? 484 ? ? occ ? ? -5.874081e-01 ? -1.598432e+01 > ? ? ? ?Energy of MO: ? 485 ? ? occ ? ? -5.873820e-01 ? -1.598361e+01 > ? ? ? ?Energy of MO: ? 486 ? ? occ ? ? -5.870616e-01 ? -1.597489e+01 > ? ? ? ?Energy of MO: ? 487 ? ? occ ? ? -5.866716e-01 ? -1.596428e+01 > ? ? ? ?Energy of MO: ? 488 ? ? occ ? ? -5.864512e-01 ? -1.595828e+01 > ? ? ? ?Energy of MO: ? 489 ? ? occ ? ? -5.863228e-01 ? -1.595478e+01 > ? ? ? ?Energy of MO: ? 490 ? ? occ ? ? -5.862598e-01 ? -1.595307e+01 > ? ? ? ?Energy of MO: ? 491 ? ? occ ? ? -5.861667e-01 ? -1.595053e+01 > ? ? ? ?Energy of MO: ? 492 ? ? occ ? ? -5.854930e-01 ? -1.593220e+01 > ? ? ? ?Energy of MO: ? 493 ? ? occ ? ? -5.854391e-01 ? -1.593074e+01 > ? ? ? ?Energy of MO: ? 494 ? ? occ ? ? -5.849177e-01 ? -1.591655e+01 > ? ? ? ?Energy of MO: ? 495 ? ? occ ? ? -5.847598e-01 ? -1.591225e+01 > ? ? ? ?Energy of MO: ? 496 ? ? occ ? ? -5.844762e-01 ? -1.590453e+01 > ? ? ? ?Energy of MO: ? 497 ? ? occ ? ? -5.841232e-01 ? -1.589493e+01 > ? ? ? ?Energy of MO: ? 498 ? ? occ ? ? -5.838399e-01 ? -1.588722e+01 > ? ? ? ?Energy of MO: ? 499 ? ? occ ? ? -5.837437e-01 ? -1.588460e+01 > ? ? ? ?Energy of MO: ? 500 ? ? occ ? ? -5.831704e-01 ? -1.586900e+01 > ? ? ? ?Energy of MO: ? 501 ? ? occ ? ? -5.823048e-01 ? -1.584545e+01 > ? ? ? ?Energy of MO: ? 502 ? ? occ ? ? -5.821388e-01 ? -1.584093e+01 > ? ? ? ?Energy of MO: ? 503 ? ? occ ? ? -5.818855e-01 ? -1.583404e+01 > ? ? ? ?Energy of MO: ? 504 ? ? occ ? ? -5.818216e-01 ? -1.583230e+01 > ? ? ? ?Energy of MO: ? 505 ? ? occ ? ? -5.810252e-01 ? -1.581063e+01 > ? ? ? ?Energy of MO: ? 506 ? ? occ ? ? -5.796656e-01 ? -1.577363e+01 > ? ? ? ?Energy of MO: ? 507 ? ? occ ? ? -5.794701e-01 ? -1.576831e+01 > ? ? ? ?Energy of MO: ? 508 ? ? occ ? ? -5.792830e-01 ? -1.576322e+01 > ? ? ? ?Energy of MO: ? 509 ? ? occ ? ? -5.788982e-01 ? -1.575275e+01 > ? ? ? ?Energy of MO: ? 510 ? ? occ ? ? -5.788078e-01 ? -1.575029e+01 > ? ? ? ?Energy of MO: ? 511 ? ? occ ? ? -5.777366e-01 ? -1.572114e+01 > ? ? ? ?Energy of MO: ? 512 ? ? occ ? ? -5.776600e-01 ? -1.571905e+01 > ? ? ? ?Energy of MO: ? 513 ? ? occ ? ? -5.770832e-01 ? -1.570336e+01 > ? ? ? ?Energy of MO: ? 514 ? ? occ ? ? -5.769227e-01 ? -1.569899e+01 > ? ? ? ?Energy of MO: ? 515 ? ? occ ? ? -5.764950e-01 ? -1.568735e+01 > ? ? ? ?Energy of MO: ? 516 ? ? occ ? ? -5.762495e-01 ? -1.568067e+01 > ? ? ? ?Energy of MO: ? 517 ? ? occ ? ? -5.760582e-01 ? -1.567547e+01 > ? ? ? ?Energy of MO: ? 518 ? ? occ ? ? -5.756865e-01 ? -1.566535e+01 > ? ? ? ?Energy of MO: ? 519 ? ? occ ? ? -5.750062e-01 ? -1.564684e+01 > ? ? ? ?Energy of MO: ? 520 ? ? occ ? ? -5.747951e-01 ? -1.564110e+01 > ? ? ? ?Energy of MO: ? 521 ? ? occ ? ? -5.744630e-01 ? -1.563206e+01 > ? ? ? ?Energy of MO: ? 522 ? ? occ ? ? -5.743078e-01 ? -1.562784e+01 > ? ? ? ?Energy of MO: ? 523 ? ? occ ? ? -5.739636e-01 ? -1.561847e+01 > ? ? ? ?Energy of MO: ? 524 ? ? occ ? ? -5.737043e-01 ? -1.561141e+01 > ? ? ? ?Energy of MO: ? 525 ? ? occ ? ? -5.727606e-01 ? -1.558573e+01 > ? ? ? ?Energy of MO: ? 526 ? ? occ ? ? -5.725181e-01 ? -1.557914e+01 > ? ? ? ?Energy of MO: ? 527 ? ? occ ? ? -5.723401e-01 ? -1.557429e+01 > ? ? ? ?Energy of MO: ? 528 ? ? occ ? ? -5.723179e-01 ? -1.557369e+01 > ? ? ? ?Energy of MO: ? 529 ? ? occ ? ? -5.714668e-01 ? -1.555053e+01 > ? ? ? ?Energy of MO: ? 530 ? ? occ ? ? -5.713867e-01 ? -1.554835e+01 > ? ? ? ?Energy of MO: ? 531 ? ? occ ? ? -5.709636e-01 ? -1.553683e+01 > ? ? ? ?Energy of MO: ? 532 ? ? occ ? ? -5.697097e-01 ? -1.550271e+01 > ? ? ? ?Energy of MO: ? 533 ? ? occ ? ? -5.690497e-01 ? -1.548475e+01 > ? ? ? ?Energy of MO: ? 534 ? ? occ ? ? -5.683015e-01 ? -1.546440e+01 > ? ? ? ?Energy of MO: ? 535 ? ? occ ? ? -5.681050e-01 ? -1.545905e+01 > ? ? ? ?Energy of MO: ? 536 ? ? occ ? ? -5.676417e-01 ? -1.544644e+01 > ? ? ? ?Energy of MO: ? 537 ? ? occ ? ? -5.672709e-01 ? -1.543635e+01 > ? ? ? ?Energy of MO: ? 538 ? ? occ ? ? -5.671727e-01 ? -1.543368e+01 > ? ? ? ?Energy of MO: ? 539 ? ? occ ? ? -5.668810e-01 ? -1.542574e+01 > ? ? ? ?Energy of MO: ? 540 ? ? occ ? ? -5.661726e-01 ? -1.540646e+01 > ? ? ? ?Energy of MO: ? 541 ? ? occ ? ? -5.659470e-01 ? -1.540032e+01 > ? ? ? ?Energy of MO: ? 542 ? ? occ ? ? -5.650054e-01 ? -1.537470e+01 > ? ? ? ?Energy of MO: ? 543 ? ? occ ? ? -5.647187e-01 ? -1.536690e+01 > ? ? ? ?Energy of MO: ? 544 ? ? occ ? ? -5.639963e-01 ? -1.534724e+01 > ? ? ? ?Energy of MO: ? 545 ? ? occ ? ? -5.633399e-01 ? -1.532938e+01 > ? ? ? ?Energy of MO: ? 546 ? ? occ ? ? -5.629213e-01 ? -1.531799e+01 > ? ? ? ?Energy of MO: ? 547 ? ? occ ? ? -5.614418e-01 ? -1.527773e+01 > ? ? ? ?Energy of MO: ? 548 ? ? occ ? ? -5.609121e-01 ? -1.526332e+01 > ? ? ? ?Energy of MO: ? 549 ? ? occ ? ? -5.606347e-01 ? -1.525577e+01 > ? ? ? ?Energy of MO: ? 550 ? ? occ ? ? -5.603401e-01 ? -1.524775e+01 > ? ? ? ?Energy of MO: ? 551 ? ? occ ? ? -5.585294e-01 ? -1.519848e+01 > ? ? ? ?Energy of MO: ? 552 ? ? occ ? ? -5.579060e-01 ? -1.518152e+01 > ? ? ? ?Energy of MO: ? 553 ? ? occ ? ? -5.577230e-01 ? -1.517654e+01 > ? ? ? ?Energy of MO: ? 554 ? ? occ ? ? -5.561872e-01 ? -1.513475e+01 > ? ? ? ?Energy of MO: ? 555 ? ? occ ? ? -5.540062e-01 ? -1.507540e+01 > ? ? ? ?Energy of MO: ? 556 ? ? occ ? ? -5.534086e-01 ? -1.505914e+01 > ? ? ? ?Energy of MO: ? 557 ? ? occ ? ? -5.530588e-01 ? -1.504962e+01 > ? ? ? ?Energy of MO: ? 558 ? ? occ ? ? -5.521665e-01 ? -1.502534e+01 > ? ? ? ?Energy of MO: ? 559 ? ? occ ? ? -5.517548e-01 ? -1.501413e+01 > ? ? ? ?Energy of MO: ? 560 ? ? occ ? ? -5.515239e-01 ? -1.500785e+01 > ? ? ? ?Energy of MO: ? 561 ? ? occ ? ? -5.507706e-01 ? -1.498735e+01 > ? ? ? ?Energy of MO: ? 562 ? ? occ ? ? -5.496536e-01 ? -1.495695e+01 > ? ? ? ?Energy of MO: ? 563 ? ? occ ? ? -5.482338e-01 ? -1.491832e+01 > ? ? ? ?Energy of MO: ? 564 ? ? occ ? ? -5.472894e-01 ? -1.489262e+01 > ? ? ? ?Energy of MO: ? 565 ? ? occ ? ? -5.458871e-01 ? -1.485446e+01 > ? ? ? ?Energy of MO: ? 566 ? ? occ ? ? -5.456557e-01 ? -1.484817e+01 > ? ? ? ?Energy of MO: ? 567 ? ? occ ? ? -5.454169e-01 ? -1.484167e+01 > ? ? ? ?Energy of MO: ? 568 ? ? occ ? ? -5.448850e-01 ? -1.482719e+01 > ? ? ? ?Energy of MO: ? 569 ? ? occ ? ? -5.446967e-01 ? -1.482207e+01 > ? ? ? ?Energy of MO: ? 570 ? ? occ ? ? -5.439188e-01 ? -1.480090e+01 > ? ? ? ?Energy of MO: ? 571 ? ? occ ? ? -5.436624e-01 ? -1.479392e+01 > ? ? ? ?Energy of MO: ? 572 ? ? occ ? ? -5.435022e-01 ? -1.478957e+01 > ? ? ? ?Energy of MO: ? 573 ? ? occ ? ? -5.433443e-01 ? -1.478527e+01 > ? ? ? ?Energy of MO: ? 574 ? ? occ ? ? -5.428557e-01 ? -1.477197e+01 > ? ? ? ?Energy of MO: ? 575 ? ? occ ? ? -5.421734e-01 ? -1.475341e+01 > ? ? ? ?Energy of MO: ? 576 ? ? occ ? ? -5.418365e-01 ? -1.474424e+01 > ? ? ? ?Energy of MO: ? 577 ? ? occ ? ? -5.413778e-01 ? -1.473176e+01 > ? ? ? ?Energy of MO: ? 578 ? ? occ ? ? -5.406838e-01 ? -1.471287e+01 > ? ? ? ?Energy of MO: ? 579 ? ? occ ? ? -5.397605e-01 ? -1.468775e+01 > ? ? ? ?Energy of MO: ? 580 ? ? occ ? ? -5.394558e-01 ? -1.467946e+01 > ? ? ? ?Energy of MO: ? 581 ? ? occ ? ? -5.388721e-01 ? -1.466357e+01 > ? ? ? ?Energy of MO: ? 582 ? ? occ ? ? -5.381683e-01 ? -1.464442e+01 > ? ? ? ?Energy of MO: ? 583 ? ? occ ? ? -5.375591e-01 ? -1.462785e+01 > ? ? ? ?Energy of MO: ? 584 ? ? occ ? ? -5.374899e-01 ? -1.462596e+01 > ? ? ? ?Energy of MO: ? 585 ? ? occ ? ? -5.364522e-01 ? -1.459772e+01 > ? ? ? ?Energy of MO: ? 586 ? ? occ ? ? -5.359008e-01 ? -1.458272e+01 > ? ? ? ?Energy of MO: ? 587 ? ? occ ? ? -5.354382e-01 ? -1.457013e+01 > ? ? ? ?Energy of MO: ? 588 ? ? occ ? ? -5.343774e-01 ? -1.454127e+01 > ? ? ? ?Energy of MO: ? 589 ? ? occ ? ? -5.339978e-01 ? -1.453094e+01 > ? ? ? ?Energy of MO: ? 590 ? ? occ ? ? -5.335034e-01 ? -1.451748e+01 > ? ? ? ?Energy of MO: ? 591 ? ? occ ? ? -5.333151e-01 ? -1.451236e+01 > ? ? ? ?Energy of MO: ? 592 ? ? occ ? ? -5.332141e-01 ? -1.450961e+01 > ? ? ? ?Energy of MO: ? 593 ? ? occ ? ? -5.317292e-01 ? -1.446920e+01 > ? ? ? ?Energy of MO: ? 594 ? ? occ ? ? -5.314598e-01 ? -1.446187e+01 > ? ? ? ?Energy of MO: ? 595 ? ? occ ? ? -5.311179e-01 ? -1.445257e+01 > ? ? ? ?Energy of MO: ? 596 ? ? occ ? ? -5.302295e-01 ? -1.442840e+01 > ? ? ? ?Energy of MO: ? 597 ? ? occ ? ? -5.287128e-01 ? -1.438712e+01 > ? ? ? ?Energy of MO: ? 598 ? ? occ ? ? -5.272031e-01 ? -1.434604e+01 > ? ? ? ?Energy of MO: ? 599 ? ? occ ? ? -5.267834e-01 ? -1.433462e+01 > ? ? ? ?Energy of MO: ? 600 ? ? occ ? ? -5.259084e-01 ? -1.431081e+01 > ? ? ? ?Energy of MO: ? 601 ? ? occ ? ? -5.223119e-01 ? -1.421294e+01 > ? ? ? ?Energy of MO: ? 602 ? ? occ ? ? -5.220681e-01 ? -1.420631e+01 > ? ? ? ?Energy of MO: ? 603 ? ? occ ? ? -5.208926e-01 ? -1.417432e+01 > ? ? ? ?Energy of MO: ? 604 ? ? occ ? ? -5.201219e-01 ? -1.415335e+01 > ? ? ? ?Energy of MO: ? 605 ? ? occ ? ? -5.193142e-01 ? -1.413137e+01 > ? ? ? ?Energy of MO: ? 606 ? ? occ ? ? -5.178467e-01 ? -1.409144e+01 > ? ? ? ?Energy of MO: ? 607 ? ? occ ? ? -5.171631e-01 ? -1.407284e+01 > ? ? ? ?Energy of MO: ? 608 ? ? occ ? ? -5.163036e-01 ? -1.404945e+01 > ? ? ? ?Energy of MO: ? 609 ? ? occ ? ? -5.159515e-01 ? -1.403987e+01 > ? ? ? ?Energy of MO: ? 610 ? ? occ ? ? -5.152465e-01 ? -1.402068e+01 > ? ? ? ?Energy of MO: ? 611 ? ? occ ? ? -5.146705e-01 ? -1.400501e+01 > ? ? ? ?Energy of MO: ? 612 ? ? occ ? ? -5.127236e-01 ? -1.395203e+01 > ? ? ? ?Energy of MO: ? 613 ? ? occ ? ? -5.126069e-01 ? -1.394885e+01 > ? ? ? ?Energy of MO: ? 614 ? ? occ ? ? -5.122354e-01 ? -1.393875e+01 > ? ? ? ?Energy of MO: ? 615 ? ? occ ? ? -5.120943e-01 ? -1.393491e+01 > ? ? ? ?Energy of MO: ? 616 ? ? occ ? ? -5.116411e-01 ? -1.392257e+01 > ? ? ? ?Energy of MO: ? 617 ? ? occ ? ? -5.090676e-01 ? -1.385254e+01 > ? ? ? ?Energy of MO: ? 618 ? ? occ ? ? -5.081846e-01 ? -1.382852e+01 > ? ? ? ?Energy of MO: ? 619 ? ? occ ? ? -5.079569e-01 ? -1.382232e+01 > ? ? ? ?Energy of MO: ? 620 ? ? occ ? ? -5.073610e-01 ? -1.380611e+01 > ? ? ? ?Energy of MO: ? 621 ? ? occ ? ? -5.065768e-01 ? -1.378477e+01 > ? ? ? ?Energy of MO: ? 622 ? ? occ ? ? -5.052948e-01 ? -1.374988e+01 > ? ? ? ?Energy of MO: ? 623 ? ? occ ? ? -5.052185e-01 ? -1.374781e+01 > ? ? ? ?Energy of MO: ? 624 ? ? occ ? ? -5.047275e-01 ? -1.373444e+01 > ? ? ? ?Energy of MO: ? 625 ? ? occ ? ? -5.035905e-01 ? -1.370350e+01 > ? ? ? ?Energy of MO: ? 626 ? ? occ ? ? -5.035086e-01 ? -1.370128e+01 > ? ? ? ?Energy of MO: ? 627 ? ? occ ? ? -5.029213e-01 ? -1.368530e+01 > ? ? ? ?Energy of MO: ? 628 ? ? occ ? ? -5.028507e-01 ? -1.368337e+01 > ? ? ? ?Energy of MO: ? 629 ? ? occ ? ? -5.018001e-01 ? -1.365478e+01 > ? ? ? ?Energy of MO: ? 630 ? ? occ ? ? -5.009871e-01 ? -1.363266e+01 > ? ? ? ?Energy of MO: ? 631 ? ? occ ? ? -5.005364e-01 ? -1.362040e+01 > ? ? ? ?Energy of MO: ? 632 ? ? occ ? ? -5.002068e-01 ? -1.361143e+01 > ? ? ? ?Energy of MO: ? 633 ? ? occ ? ? -5.001675e-01 ? -1.361036e+01 > ? ? ? ?Energy of MO: ? 634 ? ? occ ? ? -4.996380e-01 ? -1.359595e+01 > ? ? ? ?Energy of MO: ? 635 ? ? occ ? ? -4.995770e-01 ? -1.359429e+01 > ? ? ? ?Energy of MO: ? 636 ? ? occ ? ? -4.994582e-01 ? -1.359106e+01 > ? ? ? ?Energy of MO: ? 637 ? ? occ ? ? -4.989983e-01 ? -1.357854e+01 > ? ? ? ?Energy of MO: ? 638 ? ? occ ? ? -4.984343e-01 ? -1.356320e+01 > ? ? ? ?Energy of MO: ? 639 ? ? occ ? ? -4.981952e-01 ? -1.355669e+01 > ? ? ? ?Energy of MO: ? 640 ? ? occ ? ? -4.966776e-01 ? -1.351539e+01 > ? ? ? ?Energy of MO: ? 641 ? ? occ ? ? -4.954933e-01 ? -1.348317e+01 > ? ? ? ?Energy of MO: ? 642 ? ? occ ? ? -4.951785e-01 ? -1.347460e+01 > ? ? ? ?Energy of MO: ? 643 ? ? occ ? ? -4.951080e-01 ? -1.347268e+01 > ? ? ? ?Energy of MO: ? 644 ? ? occ ? ? -4.948793e-01 ? -1.346646e+01 > ? ? ? ?Energy of MO: ? 645 ? ? occ ? ? -4.946557e-01 ? -1.346037e+01 > ? ? ? ?Energy of MO: ? 646 ? ? occ ? ? -4.944039e-01 ? -1.345352e+01 > ? ? ? ?Energy of MO: ? 647 ? ? occ ? ? -4.940762e-01 ? -1.344461e+01 > ? ? ? ?Energy of MO: ? 648 ? ? occ ? ? -4.928879e-01 ? -1.341227e+01 > ? ? ? ?Energy of MO: ? 649 ? ? occ ? ? -4.918381e-01 ? -1.338370e+01 > ? ? ? ?Energy of MO: ? 650 ? ? occ ? ? -4.917473e-01 ? -1.338123e+01 > ? ? ? ?Energy of MO: ? 651 ? ? occ ? ? -4.904845e-01 ? -1.334687e+01 > ? ? ? ?Energy of MO: ? 652 ? ? occ ? ? -4.902338e-01 ? -1.334005e+01 > ? ? ? ?Energy of MO: ? 653 ? ? occ ? ? -4.901295e-01 ? -1.333721e+01 > ? ? ? ?Energy of MO: ? 654 ? ? occ ? ? -4.896476e-01 ? -1.332410e+01 > ? ? ? ?Energy of MO: ? 655 ? ? occ ? ? -4.896144e-01 ? -1.332319e+01 > ? ? ? ?Energy of MO: ? 656 ? ? occ ? ? -4.891180e-01 ? -1.330969e+01 > ? ? ? ?Energy of MO: ? 657 ? ? occ ? ? -4.890292e-01 ? -1.330727e+01 > ? ? ? ?Energy of MO: ? 658 ? ? occ ? ? -4.889139e-01 ? -1.330413e+01 > ? ? ? ?Energy of MO: ? 659 ? ? occ ? ? -4.885518e-01 ? -1.329428e+01 > ? ? ? ?Energy of MO: ? 660 ? ? occ ? ? -4.880606e-01 ? -1.328091e+01 > ? ? ? ?Energy of MO: ? 661 ? ? occ ? ? -4.875083e-01 ? -1.326588e+01 > ? ? ? ?Energy of MO: ? 662 ? ? occ ? ? -4.865444e-01 ? -1.323965e+01 > ? ? ? ?Energy of MO: ? 663 ? ? occ ? ? -4.853856e-01 ? -1.320812e+01 > ? ? ? ?Energy of MO: ? 664 ? ? occ ? ? -4.849032e-01 ? -1.319499e+01 > ? ? ? ?Energy of MO: ? 665 ? ? occ ? ? -4.845522e-01 ? -1.318544e+01 > ? ? ? ?Energy of MO: ? 666 ? ? occ ? ? -4.842761e-01 ? -1.317793e+01 > ? ? ? ?Energy of MO: ? 667 ? ? occ ? ? -4.829769e-01 ? -1.314258e+01 > ? ? ? ?Energy of MO: ? 668 ? ? occ ? ? -4.826548e-01 ? -1.313381e+01 > ? ? ? ?Energy of MO: ? 669 ? ? occ ? ? -4.823996e-01 ? -1.312687e+01 > ? ? ? ?Energy of MO: ? 670 ? ? occ ? ? -4.822079e-01 ? -1.312165e+01 > ? ? ? ?Energy of MO: ? 671 ? ? occ ? ? -4.821324e-01 ? -1.311959e+01 > ? ? ? ?Energy of MO: ? 672 ? ? occ ? ? -4.818328e-01 ? -1.311144e+01 > ? ? ? ?Energy of MO: ? 673 ? ? occ ? ? -4.804580e-01 ? -1.307403e+01 > ? ? ? ?Energy of MO: ? 674 ? ? occ ? ? -4.799314e-01 ? -1.305970e+01 > ? ? ? ?Energy of MO: ? 675 ? ? occ ? ? -4.787966e-01 ? -1.302882e+01 > ? ? ? ?Energy of MO: ? 676 ? ? occ ? ? -4.781341e-01 ? -1.301079e+01 > ? ? ? ?Energy of MO: ? 677 ? ? occ ? ? -4.778573e-01 ? -1.300326e+01 > ? ? ? ?Energy of MO: ? 678 ? ? occ ? ? -4.776466e-01 ? -1.299753e+01 > ? ? ? ?Energy of MO: ? 679 ? ? occ ? ? -4.769050e-01 ? -1.297735e+01 > ? ? ? ?Energy of MO: ? 680 ? ? occ ? ? -4.761651e-01 ? -1.295722e+01 > ? ? ? ?Energy of MO: ? 681 ? ? occ ? ? -4.746923e-01 ? -1.291714e+01 > ? ? ? ?Energy of MO: ? 682 ? ? occ ? ? -4.746015e-01 ? -1.291467e+01 > ? ? ? ?Energy of MO: ? 683 ? ? occ ? ? -4.740609e-01 ? -1.289996e+01 > ? ? ? ?Energy of MO: ? 684 ? ? occ ? ? -4.731120e-01 ? -1.287414e+01 > ? ? ? ?Energy of MO: ? 685 ? ? occ ? ? -4.708761e-01 ? -1.281329e+01 > ? ? ? ?Energy of MO: ? 686 ? ? occ ? ? -4.707179e-01 ? -1.280899e+01 > ? ? ? ?Energy of MO: ? 687 ? ? occ ? ? -4.706331e-01 ? -1.280668e+01 > ? ? ? ?Energy of MO: ? 688 ? ? occ ? ? -4.704826e-01 ? -1.280259e+01 > ? ? ? ?Energy of MO: ? 689 ? ? occ ? ? -4.703725e-01 ? -1.279959e+01 > ? ? ? ?Energy of MO: ? 690 ? ? occ ? ? -4.696693e-01 ? -1.278045e+01 > ? ? ? ?Energy of MO: ? 691 ? ? occ ? ? -4.691791e-01 ? -1.276712e+01 > ? ? ? ?Energy of MO: ? 692 ? ? occ ? ? -4.689870e-01 ? -1.276189e+01 > ? ? ? ?Energy of MO: ? 693 ? ? occ ? ? -4.681807e-01 ? -1.273995e+01 > ? ? ? ?Energy of MO: ? 694 ? ? occ ? ? -4.677794e-01 ? -1.272903e+01 > ? ? ? ?Energy of MO: ? 695 ? ? occ ? ? -4.667245e-01 ? -1.270032e+01 > ? ? ? ?Energy of MO: ? 696 ? ? occ ? ? -4.666871e-01 ? -1.269930e+01 > ? ? ? ?Energy of MO: ? 697 ? ? occ ? ? -4.658732e-01 ? -1.267716e+01 > ? ? ? ?Energy of MO: ? 698 ? ? occ ? ? -4.656885e-01 ? -1.267213e+01 > ? ? ? ?Energy of MO: ? 699 ? ? occ ? ? -4.650061e-01 ? -1.265356e+01 > ? ? ? ?Energy of MO: ? 700 ? ? occ ? ? -4.640349e-01 ? -1.262713e+01 > ? ? ? ?Energy of MO: ? 701 ? ? occ ? ? -4.638885e-01 ? -1.262315e+01 > ? ? ? ?Energy of MO: ? 702 ? ? occ ? ? -4.635519e-01 ? -1.261399e+01 > ? ? ? ?Energy of MO: ? 703 ? ? occ ? ? -4.631887e-01 ? -1.260411e+01 > ? ? ? ?Energy of MO: ? 704 ? ? occ ? ? -4.616074e-01 ? -1.256108e+01 > ? ? ? ?Energy of MO: ? 705 ? ? occ ? ? -4.614806e-01 ? -1.255763e+01 > ? ? ? ?Energy of MO: ? 706 ? ? occ ? ? -4.606380e-01 ? -1.253470e+01 > ? ? ? ?Energy of MO: ? 707 ? ? occ ? ? -4.604167e-01 ? -1.252868e+01 > ? ? ? ?Energy of MO: ? 708 ? ? occ ? ? -4.594218e-01 ? -1.250160e+01 > ? ? ? ?Energy of MO: ? 709 ? ? occ ? ? -4.591811e-01 ? -1.249505e+01 > ? ? ? ?Energy of MO: ? 710 ? ? occ ? ? -4.571545e-01 ? -1.243991e+01 > ? ? ? ?Energy of MO: ? 711 ? ? occ ? ? -4.569023e-01 ? -1.243304e+01 > ? ? ? ?Energy of MO: ? 712 ? ? occ ? ? -4.565649e-01 ? -1.242386e+01 > ? ? ? ?Energy of MO: ? 713 ? ? occ ? ? -4.559208e-01 ? -1.240634e+01 > ? ? ? ?Energy of MO: ? 714 ? ? occ ? ? -4.558333e-01 ? -1.240396e+01 > ? ? ? ?Energy of MO: ? 715 ? ? occ ? ? -4.547671e-01 ? -1.237494e+01 > ? ? ? ?Energy of MO: ? 716 ? ? occ ? ? -4.544033e-01 ? -1.236504e+01 > ? ? ? ?Energy of MO: ? 717 ? ? occ ? ? -4.540365e-01 ? -1.235506e+01 > ? ? ? ?Energy of MO: ? 718 ? ? occ ? ? -4.529141e-01 ? -1.232452e+01 > ? ? ? ?Energy of MO: ? 719 ? ? occ ? ? -4.528308e-01 ? -1.232225e+01 > ? ? ? ?Energy of MO: ? 720 ? ? occ ? ? -4.510829e-01 ? -1.227469e+01 > ? ? ? ?Energy of MO: ? 721 ? ? occ ? ? -4.506660e-01 ? -1.226334e+01 > ? ? ? ?Energy of MO: ? 722 ? ? occ ? ? -4.500479e-01 ? -1.224653e+01 > ? ? ? ?Energy of MO: ? 723 ? ? occ ? ? -4.494184e-01 ? -1.222939e+01 > ? ? ? ?Energy of MO: ? 724 ? ? occ ? ? -4.473592e-01 ? -1.217336e+01 > ? ? ? ?Energy of MO: ? 725 ? ? occ ? ? -4.462429e-01 ? -1.214298e+01 > ? ? ? ?Energy of MO: ? 726 ? ? occ ? ? -4.444736e-01 ? -1.209484e+01 > ? ? ? ?Energy of MO: ? 727 ? ? occ ? ? -4.441736e-01 ? -1.208667e+01 > ? ? ? ?Energy of MO: ? 728 ? ? occ ? ? -4.436006e-01 ? -1.207108e+01 > ? ? ? ?Energy of MO: ? 729 ? ? occ ? ? -4.431570e-01 ? -1.205901e+01 > ? ? ? ?Energy of MO: ? 730 ? ? occ ? ? -4.422022e-01 ? -1.203303e+01 > ? ? ? ?Energy of MO: ? 731 ? ? occ ? ? -4.418416e-01 ? -1.202322e+01 > ? ? ? ?Energy of MO: ? 732 ? ? occ ? ? -4.410875e-01 ? -1.200270e+01 > ? ? ? ?Energy of MO: ? 733 ? ? occ ? ? -4.401276e-01 ? -1.197658e+01 > ? ? ? ?Energy of MO: ? 734 ? ? occ ? ? -4.384660e-01 ? -1.193136e+01 > ? ? ? ?Energy of MO: ? 735 ? ? occ ? ? -4.355653e-01 ? -1.185243e+01 > ? ? ? ?Energy of MO: ? 736 ? ? occ ? ? -4.342862e-01 ? -1.181762e+01 > ? ? ? ?Energy of MO: ? 737 ? ? occ ? ? -4.339925e-01 ? -1.180963e+01 > ? ? ? ?Energy of MO: ? 738 ? ? occ ? ? -4.330771e-01 ? -1.178472e+01 > ? ? ? ?Energy of MO: ? 739 ? ? occ ? ? -4.323469e-01 ? -1.176485e+01 > ? ? ? ?Energy of MO: ? 740 ? ? occ ? ? -4.314804e-01 ? -1.174127e+01 > ? ? ? ?Energy of MO: ? 741 ? ? occ ? ? -4.311101e-01 ? -1.173120e+01 > ? ? ? ?Energy of MO: ? 742 ? ? occ ? ? -4.278757e-01 ? -1.164318e+01 > ? ? ? ?Energy of MO: ? 743 ? ? occ ? ? -4.276356e-01 ? -1.163665e+01 > ? ? ? ?Energy of MO: ? 744 ? ? occ ? ? -4.270148e-01 ? -1.161976e+01 > ? ? ? ?Energy of MO: ? 745 ? ? occ ? ? -4.255301e-01 ? -1.157936e+01 > ? ? ? ?Energy of MO: ? 746 ? ? occ ? ? -4.254303e-01 ? -1.157664e+01 > ? ? ? ?Energy of MO: ? 747 ? ? occ ? ? -4.240090e-01 ? -1.153796e+01 > ? ? ? ?Energy of MO: ? 748 ? ? occ ? ? -4.239208e-01 ? -1.153556e+01 > ? ? ? ?Energy of MO: ? 749 ? ? occ ? ? -4.220317e-01 ? -1.148416e+01 > ? ? ? ?Energy of MO: ? 750 ? ? occ ? ? -4.218263e-01 ? -1.147857e+01 > ? ? ? ?Energy of MO: ? 751 ? ? occ ? ? -4.215041e-01 ? -1.146980e+01 > ? ? ? ?Energy of MO: ? 752 ? ? occ ? ? -4.202917e-01 ? -1.143681e+01 > ? ? ? ?Energy of MO: ? 753 ? ? occ ? ? -4.201731e-01 ? -1.143358e+01 > ? ? ? ?Energy of MO: ? 754 ? ? occ ? ? -4.186433e-01 ? -1.139196e+01 > ? ? ? ?Energy of MO: ? 755 ? ? occ ? ? -4.166990e-01 ? -1.133905e+01 > ? ? ? ?Energy of MO: ? 756 ? ? occ ? ? -4.162277e-01 ? -1.132622e+01 > ? ? ? ?Energy of MO: ? 757 ? ? occ ? ? -4.158945e-01 ? -1.131715e+01 > ? ? ? ?Energy of MO: ? 758 ? ? occ ? ? -4.154476e-01 ? -1.130499e+01 > ? ? ? ?Energy of MO: ? 759 ? ? occ ? ? -4.135673e-01 ? -1.125383e+01 > ? ? ? ?Energy of MO: ? 760 ? ? occ ? ? -4.128724e-01 ? -1.123492e+01 > ? ? ? ?Energy of MO: ? 761 ? ? occ ? ? -4.111542e-01 ? -1.118817e+01 > ? ? ? ?Energy of MO: ? 762 ? ? occ ? ? -4.100270e-01 ? -1.115749e+01 > ? ? ? ?Energy of MO: ? 763 ? ? occ ? ? -4.099290e-01 ? -1.115482e+01 > ? ? ? ?Energy of MO: ? 764 ? ? occ ? ? -4.092255e-01 ? -1.113568e+01 > ? ? ? ?Energy of MO: ? 765 ? ? occ ? ? -4.072569e-01 ? -1.108211e+01 > ? ? ? ?Energy of MO: ? 766 ? ? occ ? ? -4.050242e-01 ? -1.102136e+01 > ? ? ? ?Energy of MO: ? 767 ? ? occ ? ? -4.044567e-01 ? -1.100591e+01 > ? ? ? ?Energy of MO: ? 768 ? ? occ ? ? -4.024867e-01 ? -1.095231e+01 > ? ? ? ?Energy of MO: ? 769 ? ? occ ? ? -4.005355e-01 ? -1.089921e+01 > ? ? ? ?Energy of MO: ? 770 ? ? occ ? ? -4.002659e-01 ? -1.089188e+01 > ? ? ? ?Energy of MO: ? 771 ? ? occ ? ? -3.988824e-01 ? -1.085423e+01 > ? ? ? ?Energy of MO: ? 772 ? ? occ ? ? -3.979576e-01 ? -1.082906e+01 > ? ? ? ?Energy of MO: ? 773 ? ? occ ? ? -3.960856e-01 ? -1.077812e+01 > ? ? ? ?Energy of MO: ? 774 ? ? occ ? ? -3.960301e-01 ? -1.077661e+01 > ? ? ? ?Energy of MO: ? 775 ? ? occ ? ? -3.957167e-01 ? -1.076809e+01 > ? ? ? ?Energy of MO: ? 776 ? ? occ ? ? -3.942472e-01 ? -1.072810e+01 > ? ? ? ?Energy of MO: ? 777 ? ? occ ? ? -3.933957e-01 ? -1.070493e+01 > ? ? ? ?Energy of MO: ? 778 ? ? occ ? ? -3.901342e-01 ? -1.061618e+01 > ? ? ? ?Energy of MO: ? 779 ? ? occ ? ? -3.888565e-01 ? -1.058141e+01 > ? ? ? ?Energy of MO: ? 780 ? ? occ ? ? -3.878548e-01 ? -1.055415e+01 > ? ? ? ?Energy of MO: ? 781 ? ? occ ? ? -3.872694e-01 ? -1.053822e+01 > ? ? ? ?Energy of MO: ? 782 ? ? occ ? ? -3.850479e-01 ? -1.047777e+01 > ? ? ? ?Energy of MO: ? 783 ? ? occ ? ? -3.848099e-01 ? -1.047129e+01 > ? ? ? ?Energy of MO: ? 784 ? ? occ ? ? -3.843153e-01 ? -1.045783e+01 > ? ? ? ?Energy of MO: ? 785 ? ? occ ? ? -3.829125e-01 ? -1.041966e+01 > ? ? ? ?Energy of MO: ? 786 ? ? occ ? ? -3.819274e-01 ? -1.039286e+01 > ? ? ? ?Energy of MO: ? 787 ? ? occ ? ? -3.809206e-01 ? -1.036546e+01 > ? ? ? ?Energy of MO: ? 788 ? ? occ ? ? -3.781431e-01 ? -1.028988e+01 > ? ? ? ?Energy of MO: ? 789 ? ? occ ? ? -3.776519e-01 ? -1.027651e+01 > ? ? ? ?Energy of MO: ? 790 ? ? occ ? ? -3.768386e-01 ? -1.025438e+01 > ? ? ? ?Energy of MO: ? 791 ? ? occ ? ? -3.756555e-01 ? -1.022219e+01 > ? ? ? ?Energy of MO: ? 792 ? ? occ ? ? -3.750700e-01 ? -1.020626e+01 > ? ? ? ?Energy of MO: ? 793 ? ? occ ? ? -3.749962e-01 ? -1.020425e+01 > ? ? ? ?Energy of MO: ? 794 ? ? occ ? ? -3.745963e-01 ? -1.019337e+01 > ? ? ? ?Energy of MO: ? 795 ? ? occ ? ? -3.736840e-01 ? -1.016854e+01 > ? ? ? ?Energy of MO: ? 796 ? ? occ ? ? -3.721513e-01 ? -1.012683e+01 > ? ? ? ?Energy of MO: ? 797 ? ? occ ? ? -3.715000e-01 ? -1.010911e+01 > ? ? ? ?Energy of MO: ? 798 ? ? occ ? ? -3.714271e-01 ? -1.010713e+01 > ? ? ? ?Energy of MO: ? 799 ? ? occ ? ? -3.681229e-01 ? -1.001721e+01 > ? ? ? ?Energy of MO: ? 800 ? ? occ ? ? -3.678771e-01 ? -1.001053e+01 > ? ? ? ?Energy of MO: ? 801 ? ? occ ? ? -3.674509e-01 ? -9.998929e+00 > ? ? ? ?Energy of MO: ? 802 ? ? occ ? ? -3.673704e-01 ? -9.996737e+00 > ? ? ? ?Energy of MO: ? 803 ? ? occ ? ? -3.671342e-01 ? -9.990310e+00 > ? ? ? ?Energy of MO: ? 804 ? ? occ ? ? -3.660685e-01 ? -9.961310e+00 > ? ? ? ?Energy of MO: ? 805 ? ? occ ? ? -3.634338e-01 ? -9.889616e+00 > ? ? ? ?Energy of MO: ? 806 ? ? occ ? ? -3.633300e-01 ? -9.886792e+00 > ? ? ? ?Energy of MO: ? 807 ? ? occ ? ? -3.612971e-01 ? -9.831473e+00 > ? ? ? ?Energy of MO: ? 808 ? ? occ ? ? -3.609165e-01 ? -9.821116e+00 > ? ? ? ?Energy of MO: ? 809 ? ? occ ? ? -3.592651e-01 ? -9.776179e+00 > ? ? ? ?Energy of MO: ? 810 ? ? occ ? ? -3.589754e-01 ? -9.768296e+00 > ? ? ? ?Energy of MO: ? 811 ? ? occ ? ? -3.582826e-01 ? -9.749443e+00 > ? ? ? ?Energy of MO: ? 812 ? ? occ ? ? -3.580003e-01 ? -9.741761e+00 > ? ? ? ?Energy of MO: ? 813 ? ? occ ? ? -3.549525e-01 ? -9.658825e+00 > ? ? ? ?Energy of MO: ? 814 ? ? occ ? ? -3.536846e-01 ? -9.624325e+00 > ? ? ? ?Energy of MO: ? 815 ? ? occ ? ? -3.523431e-01 ? -9.587820e+00 > ? ? ? ?Energy of MO: ? 816 ? ? occ ? ? -3.522440e-01 ? -9.585123e+00 > ? ? ? ?Energy of MO: ? 817 ? ? occ ? ? -3.517833e-01 ? -9.572587e+00 > ? ? ? ?Energy of MO: ? 818 ? ? occ ? ? -3.514268e-01 ? -9.562886e+00 > ? ? ? ?Energy of MO: ? 819 ? ? occ ? ? -3.509112e-01 ? -9.548857e+00 > ? ? ? ?Energy of MO: ? 820 ? ? occ ? ? -3.505631e-01 ? -9.539383e+00 > ? ? ? ?Energy of MO: ? 821 ? ? occ ? ? -3.498908e-01 ? -9.521089e+00 > ? ? ? ?Energy of MO: ? 822 ? ? occ ? ? -3.491772e-01 ? -9.501670e+00 > ? ? ? ?Energy of MO: ? 823 ? ? occ ? ? -3.490001e-01 ? -9.496852e+00 > ? ? ? ?Energy of MO: ? 824 ? ? occ ? ? -3.482695e-01 ? -9.476971e+00 > ? ? ? ?Energy of MO: ? 825 ? ? occ ? ? -3.481173e-01 ? -9.472830e+00 > ? ? ? ?Energy of MO: ? 826 ? ? occ ? ? -3.474197e-01 ? -9.453848e+00 > ? ? ? ?Energy of MO: ? 827 ? ? occ ? ? -3.470041e-01 ? -9.442537e+00 > ? ? ? ?Energy of MO: ? 828 ? ? occ ? ? -3.459949e-01 ? -9.415075e+00 > ? ? ? ?Energy of MO: ? 829 ? ? occ ? ? -3.458988e-01 ? -9.412461e+00 > ? ? ? ?Energy of MO: ? 830 ? ? occ ? ? -3.456019e-01 ? -9.404382e+00 > ? ? ? ?Energy of MO: ? 831 ? ? occ ? ? -3.436476e-01 ? -9.351201e+00 > ? ? ? ?Energy of MO: ? 832 ? ? occ ? ? -3.435107e-01 ? -9.347476e+00 > ? ? ? ?Energy of MO: ? 833 ? ? occ ? ? -3.430286e-01 ? -9.334359e+00 > ? ? ? ?Energy of MO: ? 834 ? ? occ ? ? -3.417832e-01 ? -9.300468e+00 > ? ? ? ?Energy of MO: ? 835 ? ? occ ? ? -3.409763e-01 ? -9.278512e+00 > ? ? ? ?Energy of MO: ? 836 ? ? occ ? ? -3.388094e-01 ? -9.219547e+00 > ? ? ? ?Energy of MO: ? 837 ? ? occ ? ? -3.384886e-01 ? -9.210818e+00 > ? ? ? ?Energy of MO: ? 838 ? ? occ ? ? -3.343203e-01 ? -9.097391e+00 > ? ? ? ?Energy of MO: ? 839 ? ? occ ? ? -3.340961e-01 ? -9.091290e+00 > ? ? ? ?Energy of MO: ? 840 ? ? occ ? ? -3.335767e-01 ? -9.077157e+00 > ? ? ? ?Energy of MO: ? 841 ? ? occ ? ? -3.320474e-01 ? -9.035541e+00 > ? ? ? ?Energy of MO: ? 842 ? ? occ ? ? -3.308507e-01 ? -9.002977e+00 > ? ? ? ?Energy of MO: ? 843 ? ? occ ? ? -3.305856e-01 ? -8.995764e+00 > ? ? ? ?Energy of MO: ? 844 ? ? occ ? ? -3.286675e-01 ? -8.943569e+00 > ? ? ? ?Energy of MO: ? 845 ? ? occ ? ? -3.199652e-01 ? -8.706765e+00 > ? ? ? ?Energy of MO: ? 846 ? ? occ ? ? -3.195823e-01 ? -8.696348e+00 > ? ? ? ?Energy of MO: ? 847 ? ? occ ? ? -3.165852e-01 ? -8.614789e+00 > ? ? ? ?Energy of MO: ? 848 ? ? occ ? ? -3.127245e-01 ? -8.509734e+00 > ? ? ? ?Energy of MO: ? 849 ? ? occ ? ? -3.106924e-01 ? -8.454437e+00 > ? ? ? ?Energy of MO: ? 850 ? ? occ ? ? -3.069196e-01 ? -8.351774e+00 > ? ? ? ?Energy of MO: ? 851 ? ? occ ? ? -3.059686e-01 ? -8.325895e+00 > ? ? ? ?Energy of MO: ? 852 ? ? occ ? ? -3.047818e-01 ? -8.293602e+00 > ? ? ? ?Energy of MO: ? 853 ? ? occ ? ? -2.975563e-01 ? -8.096984e+00 > ? ? ? ?Energy of MO: ? 854 ? ? occ ? ? -2.955114e-01 ? -8.041339e+00 > ? ? ? ?Energy of MO: ? 855 ? ? occ ? ? -2.949043e-01 ? -8.024820e+00 > ? ? ? ?Energy of MO: ? 856 ? ? occ ? ? -2.925038e-01 ? -7.959496e+00 > ? ? ? ?Energy of MO: ? 857 ? ? occ ? ? -2.904038e-01 ? -7.902352e+00 > ? ? ? ?Energy of MO: ? 858 ? ? occ ? ? -2.844600e-01 ? -7.740613e+00 > ? ? ? ?Energy of MO: ? 859 ? ? occ ? ? -2.838847e-01 ? -7.724958e+00 > ? ? ? ?Energy of MO: ? 860 ? ? occ ? ? -2.753605e-01 ? -7.493001e+00 > ? ? ? ?Energy of MO: ? 861 ? ? occ ? ? -2.740455e-01 ? -7.457217e+00 > ? ? ? ?Energy of MO: ? 862 ? ? occ ? ? -2.615991e-01 ? -7.118531e+00 > ? ? ? ?Energy of MO: ? 863 ? ? occ ? ? -2.613382e-01 ? -7.111430e+00 > ? ? ? ?Energy of MO: ? 864 ? ? unocc ? -1.264588e-01 ? -3.441147e+00 > ? ? ? ?Energy of MO: ? 865 ? ? unocc ? -1.264159e-01 ? -3.439978e+00 > ? ? ? ?Energy of MO: ? 866 ? ? unocc ? -1.115442e-01 ? -3.035297e+00 > ? ? ? ?Energy of MO: ? 867 ? ? unocc ? -1.110323e-01 ? -3.021366e+00 > ? ? ? ?Energy of MO: ? 868 ? ? unocc ? -1.055927e-01 ? -2.873348e+00 > ? ? ? ?Energy of MO: ? 869 ? ? unocc ? -1.054265e-01 ? -2.868824e+00 > ? ? ? ?Energy of MO: ? 870 ? ? unocc ? -9.593911e-02 ? -2.610657e+00 > ? ? ? ?Energy of MO: ? 871 ? ? unocc ? -9.460172e-02 ? -2.574264e+00 > ? ? ? ?Energy of MO: ? 872 ? ? unocc ? -9.310076e-02 ? -2.533421e+00 > ? ? ? ?Energy of MO: ? 873 ? ? unocc ? -9.299118e-02 ? -2.530439e+00 > ? ? ? ?Energy of MO: ? 874 ? ? unocc ? -8.026327e-02 ? -2.184092e+00 > ? ? ? ?Energy of MO: ? 875 ? ? unocc ? -7.963149e-02 ? -2.166900e+00 > ? ? ? ?Energy of MO: ? 876 ? ? unocc ? -7.916375e-02 ? -2.154173e+00 > ? ? ? ?Energy of MO: ? 877 ? ? unocc ? -7.753031e-02 ? -2.109724e+00 > ? ? ? ?Energy of MO: ? 878 ? ? unocc ? -6.717729e-02 ? -1.828002e+00 > ? ? ? ?Energy of MO: ? 879 ? ? unocc ? -6.690258e-02 ? -1.820527e+00 > ? ? ? ?Energy of MO: ? 880 ? ? unocc ? -6.363532e-02 ? -1.731619e+00 > ? ? ? ?Energy of MO: ? 881 ? ? unocc ? -6.344243e-02 ? -1.726370e+00 > ? ? ? ?Energy of MO: ? 882 ? ? unocc ? -6.315195e-02 ? -1.718466e+00 > ? ? ? ?Energy of MO: ? 883 ? ? unocc ? -6.241997e-02 ? -1.698547e+00 > ? ? ? ?Energy of MO: ? 884 ? ? unocc ? -6.040247e-02 ? -1.643648e+00 > ? ? ? ?Energy of MO: ? 885 ? ? unocc ? -5.693941e-02 ? -1.549413e+00 > ? ? ? ?Energy of MO: ? 886 ? ? unocc ? -5.683422e-02 ? -1.546550e+00 > ? ? ? ?Energy of MO: ? 887 ? ? unocc ? -5.575781e-02 ? -1.517259e+00 > ? ? ? ?Energy of MO: ? 888 ? ? unocc ? -5.556167e-02 ? -1.511922e+00 > ? ? ? ?Energy of MO: ? 889 ? ? unocc ? -5.511215e-02 ? -1.499690e+00 > ? ? ? ?Energy of MO: ? 890 ? ? unocc ? -5.016273e-02 ? -1.365008e+00 > ? ? ? ?Energy of MO: ? 891 ? ? unocc ? -4.989898e-02 ? -1.357831e+00 > ? ? ? ?Energy of MO: ? 892 ? ? unocc ? -4.867224e-02 ? -1.324450e+00 > ? ? ? ?Energy of MO: ? 893 ? ? unocc ? -4.856389e-02 ? -1.321501e+00 > ? ? ? ?Energy of MO: ? 894 ? ? unocc ? -4.767791e-02 ? -1.297392e+00 > ? ? ? ?Energy of MO: ? 895 ? ? unocc ? -4.646423e-02 ? -1.264366e+00 > ? ? ? ?Energy of MO: ? 896 ? ? unocc ? -4.584381e-02 ? -1.247484e+00 > ? ? ? ?Energy of MO: ? 897 ? ? unocc ? -4.538776e-02 ? -1.235074e+00 > ? ? ? ?Energy of MO: ? 898 ? ? unocc ? -4.530684e-02 ? -1.232872e+00 > ? ? ? ?Energy of MO: ? 899 ? ? unocc ? -4.489040e-02 ? -1.221540e+00 > ? ? ? ?Energy of MO: ? 900 ? ? unocc ? -4.306806e-02 ? -1.171951e+00 > ? ? ? ?Energy of MO: ? 901 ? ? unocc ? -3.895609e-02 ? -1.060058e+00 > ? ? ? ?Energy of MO: ? 902 ? ? unocc ? -3.895200e-02 ? -1.059946e+00 > ? ? ? ?Energy of MO: ? 903 ? ? unocc ? -3.865906e-02 ? -1.051975e+00 > ? ? ? ?Energy of MO: ? 904 ? ? unocc ? -3.850556e-02 ? -1.047798e+00 > ? ? ? ?Energy of MO: ? 905 ? ? unocc ? -3.827075e-02 ? -1.041408e+00 > ? ? ? ?Energy of MO: ? 906 ? ? unocc ? -3.820593e-02 ? -1.039645e+00 > ? ? ? ?Energy of MO: ? 907 ? ? unocc ? -3.814042e-02 ? -1.037862e+00 > ? ? ? ?Energy of MO: ? 908 ? ? unocc ? -3.807506e-02 ? -1.036083e+00 > ? ? ? ?Energy of MO: ? 909 ? ? unocc ? -3.438431e-02 ? -9.356521e-01 > ? ? ? ?Energy of MO: ? 910 ? ? unocc ? -3.403661e-02 ? -9.261907e-01 > ? ? ? ?Energy of MO: ? 911 ? ? unocc ? -3.320908e-02 ? -9.036722e-01 > ? ? ? ?Energy of MO: ? 912 ? ? unocc ? -3.298464e-02 ? -8.975650e-01 > ? ? ? ?Energy of MO: ? 913 ? ? unocc ? -3.282796e-02 ? -8.933013e-01 > ? ? ? ?Energy of MO: ? 914 ? ? unocc ? -3.276721e-02 ? -8.916482e-01 > ? ? ? ?Energy of MO: ? 915 ? ? unocc ? -3.233162e-02 ? -8.797953e-01 > ? ? ? ?Energy of MO: ? 916 ? ? unocc ? -3.036319e-02 ? -8.262309e-01 > ? ? ? ?Energy of MO: ? 917 ? ? unocc ? -3.003015e-02 ? -8.171686e-01 > ? ? ? ?Energy of MO: ? 918 ? ? unocc ? -2.974111e-02 ? -8.093032e-01 > ? ? ? ?Energy of MO: ? 919 ? ? unocc ? -2.880981e-02 ? -7.839610e-01 > ? ? ? ?Energy of MO: ? 920 ? ? unocc ? -2.877628e-02 ? -7.830486e-01 > ? ? ? ?Energy of MO: ? 921 ? ? unocc ? -2.842957e-02 ? -7.736142e-01 > ? ? ? ?Energy of MO: ? 922 ? ? unocc ? -2.772268e-02 ? -7.543785e-01 > ? ? ? ?Energy of MO: ? 923 ? ? unocc ? -2.728762e-02 ? -7.425399e-01 > ? ? ? ?Energy of MO: ? 924 ? ? unocc ? -2.700900e-02 ? -7.349581e-01 > ? ? ? ?Energy of MO: ? 925 ? ? unocc ? -2.689184e-02 ? -7.317701e-01 > ? ? ? ?Energy of MO: ? 926 ? ? unocc ? -2.641858e-02 ? -7.188919e-01 > ? ? ? ?Energy of MO: ? 927 ? ? unocc ? -2.595680e-02 ? -7.063262e-01 > ? ? ? ?Energy of MO: ? 928 ? ? unocc ? -2.406950e-02 ? -6.549698e-01 > ? ? ? ?Energy of MO: ? 929 ? ? unocc ? -2.387735e-02 ? -6.497410e-01 > ? ? ? ?Energy of MO: ? 930 ? ? unocc ? -2.191048e-02 ? -5.962193e-01 > ? ? ? ?Energy of MO: ? 931 ? ? unocc ? -2.168898e-02 ? -5.901918e-01 > ? ? ? ?Energy of MO: ? 932 ? ? unocc ? -1.925863e-02 ? -5.240581e-01 > ? ? ? ?Energy of MO: ? 933 ? ? unocc ? -1.912737e-02 ? -5.204864e-01 > ? ? ? ?Energy of MO: ? 934 ? ? unocc ? -1.842089e-02 ? -5.012619e-01 > ? ? ? ?Energy of MO: ? 935 ? ? unocc ? -1.802852e-02 ? -4.905849e-01 > ? ? ? ?Energy of MO: ? 936 ? ? unocc ? -1.641844e-02 ? -4.467721e-01 > ? ? ? ?Energy of MO: ? 937 ? ? unocc ? -1.525500e-02 ? -4.151129e-01 > ? ? ? ?Energy of MO: ? 938 ? ? unocc ? -1.495487e-02 ? -4.069461e-01 > ? ? ? ?Energy of MO: ? 939 ? ? unocc ? -1.327003e-02 ? -3.610989e-01 > ? ? ? ?Energy of MO: ? 940 ? ? unocc ? -1.304106e-02 ? -3.548681e-01 > ? ? ? ?Energy of MO: ? 941 ? ? unocc ? -1.257831e-02 ? -3.422759e-01 > ? ? ? ?Energy of MO: ? 942 ? ? unocc ? -1.209276e-02 ? -3.290635e-01 > ? ? ? ?Energy of MO: ? 943 ? ? unocc ? -1.179774e-02 ? -3.210353e-01 > ? ? ? ?Energy of MO: ? 944 ? ? unocc ? -1.029227e-02 ? -2.800693e-01 > ? ? ? ?Energy of MO: ? 945 ? ? unocc ? -9.810575e-03 ? -2.669615e-01 > ? ? ? ?Energy of MO: ? 946 ? ? unocc ? -9.622187e-03 ? -2.618351e-01 > ? ? ? ?Energy of MO: ? 947 ? ? unocc ? -7.928451e-03 ? -2.157459e-01 > ? ? ? ?Energy of MO: ? 948 ? ? unocc ? -7.230087e-03 ? -1.967423e-01 > ? ? ? ?Energy of MO: ? 949 ? ? unocc ? -6.905598e-03 ? -1.879124e-01 > ? ? ? ?Energy of MO: ? 950 ? ? unocc ? -5.106388e-03 ? -1.389530e-01 > ? ? ? ?Energy of MO: ? 951 ? ? unocc ? -5.082935e-03 ? -1.383148e-01 > ? ? ? ?Energy of MO: ? 952 ? ? unocc ? -4.933239e-03 ? -1.342413e-01 > ? ? ? ?Energy of MO: ? 953 ? ? unocc ? -2.480321e-03 ? -6.749352e-02 > ? ? ? ?Energy of MO: ? 954 ? ? unocc ? -1.697765e-03 ? -4.619890e-02 > ? ? ? ?Energy of MO: ? 955 ? ? unocc ? -7.441255e-04 ? -2.024885e-02 > ? ? ? ?Energy of MO: ? 956 ? ? unocc ? 2.210518e-05 ? ?6.015174e-04 > ? ? ? ?Energy of MO: ? 957 ? ? unocc ? 2.347827e-04 ? ?6.388814e-03 > ? ? ? ?Energy of MO: ? 958 ? ? unocc ? 8.212222e-04 ? ?2.234677e-02 > ? ? ? ?Energy of MO: ? 959 ? ? unocc ? 1.354549e-03 ? ?3.685946e-02 > ? ? ? ?Energy of MO: ? 960 ? ? unocc ? 1.586054e-03 ? ?4.315908e-02 > ? ? ? ?Energy of MO: ? 961 ? ? unocc ? 1.729396e-03 ? ?4.705963e-02 > ? ? ? ?Energy of MO: ? 962 ? ? unocc ? 3.176780e-03 ? ?8.644528e-02 > ? ? ? ?Energy of MO: ? 963 ? ? unocc ? 3.413040e-03 ? ?9.287430e-02 > ? ? ? ?Energy of MO: ? 964 ? ? unocc ? 5.279256e-03 ? ?1.436570e-01 > ? ? ? ?Energy of MO: ? 965 ? ? unocc ? 5.523266e-03 ? ?1.502969e-01 > ? ? ? ?Energy of MO: ? 966 ? ? unocc ? 7.220742e-03 ? ?1.964880e-01 > ? ? ? ?Energy of MO: ? 967 ? ? unocc ? 7.433574e-03 ? ?2.022795e-01 > ? ? ? ?Energy of MO: ? 968 ? ? unocc ? 7.545676e-03 ? ?2.053299e-01 > ? ? ? ?Energy of MO: ? 969 ? ? unocc ? 7.650073e-03 ? ?2.081707e-01 > ? ? ? ?Energy of MO: ? 970 ? ? unocc ? 7.914349e-03 ? ?2.153621e-01 > ? ? ? ?Energy of MO: ? 971 ? ? unocc ? 8.594022e-03 ? ?2.338571e-01 > ? ? ? ?Energy of MO: ? 972 ? ? unocc ? 8.841194e-03 ? ?2.405831e-01 > ? ? ? ?Energy of MO: ? 973 ? ? unocc ? 1.005868e-02 ? ?2.737129e-01 > ? ? ? ?Energy of MO: ? 974 ? ? unocc ? 1.036898e-02 ? ?2.821565e-01 > ? ? ? ?Energy of MO: ? 975 ? ? unocc ? 1.155845e-02 ? ?3.145240e-01 > ? ? ? ?Energy of MO: ? 976 ? ? unocc ? 1.273005e-02 ? ?3.464051e-01 > ? ? ? ?Energy of MO: ? 977 ? ? unocc ? 1.287124e-02 ? ?3.502472e-01 > ? ? ? ?Energy of MO: ? 978 ? ? unocc ? 1.317025e-02 ? ?3.583836e-01 > ? ? ? ?Energy of MO: ? 979 ? ? unocc ? 1.356579e-02 ? ?3.691470e-01 > ? ? ? ?Energy of MO: ? 980 ? ? unocc ? 1.371018e-02 ? ?3.730760e-01 > ? ? ? ?Energy of MO: ? 981 ? ? unocc ? 1.461094e-02 ? ?3.975871e-01 > ? ? ? ?Energy of MO: ? 982 ? ? unocc ? 1.613596e-02 ? ?4.390853e-01 > ? ? ? ?Energy of MO: ? 983 ? ? unocc ? 1.636905e-02 ? ?4.454281e-01 > ? ? ? ?Energy of MO: ? 984 ? ? unocc ? 1.665902e-02 ? ?4.533185e-01 > ? ? ? ?Energy of MO: ? 985 ? ? unocc ? 1.794089e-02 ? ?4.882004e-01 > ? ? ? ?Energy of MO: ? 986 ? ? unocc ? 1.892282e-02 ? ?5.149204e-01 > ? ? ? ?Energy of MO: ? 987 ? ? unocc ? 1.916605e-02 ? ?5.215391e-01 > ? ? ? ?Energy of MO: ? 988 ? ? unocc ? 2.101146e-02 ? ?5.717556e-01 > ? ? ? ?Energy of MO: ? 989 ? ? unocc ? 2.189911e-02 ? ?5.959099e-01 > ? ? ? ?Energy of MO: ? 990 ? ? unocc ? 2.272704e-02 ? ?6.184392e-01 > ? ? ? ?Energy of MO: ? 991 ? ? unocc ? 2.306189e-02 ? ?6.275509e-01 > ? ? ? ?Energy of MO: ? 992 ? ? unocc ? 2.318729e-02 ? ?6.309634e-01 > ? ? ? ?Energy of MO: ? 993 ? ? unocc ? 2.325978e-02 ? ?6.329359e-01 > ? ? ? ?Energy of MO: ? 994 ? ? unocc ? 2.372545e-02 ? ?6.456075e-01 > ? ? ? ?Energy of MO: ? 995 ? ? unocc ? 2.399052e-02 ? ?6.528204e-01 > ? ? ? ?Energy of MO: ? 996 ? ? unocc ? 2.416487e-02 ? ?6.575649e-01 > ? ? ? ?Energy of MO: ? 997 ? ? unocc ? 2.423741e-02 ? ?6.595387e-01 > ? ? ? ?Energy of MO: ? 998 ? ? unocc ? 2.480606e-02 ? ?6.750127e-01 > ? ? ? ?Energy of MO: ? 999 ? ? unocc ? 2.523837e-02 ? ?6.867766e-01 > ? ? ? ?Energy of MO: ? 1000 ? ?unocc ? 2.555018e-02 ? ?6.952614e-01 > ? ? ? ?Energy of MO: ? 1001 ? ?unocc ? 2.620102e-02 ? ?7.129718e-01 > ? ? ? ?Energy of MO: ? 1002 ? ?unocc ? 2.625177e-02 ? ?7.143527e-01 > ? ? ? ?Energy of MO: ? 1003 ? ?unocc ? 2.776977e-02 ? ?7.556599e-01 > ? ? ? ?Energy of MO: ? 1004 ? ?unocc ? 2.784611e-02 ? ?7.577373e-01 > ? ? ? ?Energy of MO: ? 1005 ? ?unocc ? 2.793987e-02 ? ?7.602885e-01 > ? ? ? ?Energy of MO: ? 1006 ? ?unocc ? 3.066264e-02 ? ?8.343795e-01 > ? ? ? ?Energy of MO: ? 1007 ? ?unocc ? 3.088496e-02 ? ?8.404293e-01 > ? ? ? ?Energy of MO: ? 1008 ? ?unocc ? 3.109469e-02 ? ?8.461363e-01 > ? ? ? ?Energy of MO: ? 1009 ? ?unocc ? 3.121067e-02 ? ?8.492924e-01 > ? ? ? ?Energy of MO: ? 1010 ? ?unocc ? 3.150457e-02 ? ?8.572899e-01 > ? ? ? ?Energy of MO: ? 1011 ? ?unocc ? 3.366332e-02 ? ?9.160329e-01 > ? ? ? ?Energy of MO: ? 1012 ? ?unocc ? 3.413880e-02 ? ?9.289714e-01 > ? ? ? ?Energy of MO: ? 1013 ? ?unocc ? 3.589581e-02 ? ?9.767825e-01 > ? ? ? ?Energy of MO: ? 1014 ? ?unocc ? 3.753986e-02 ? ?1.021520e+00 > ? ? ? ?Energy of MO: ? 1015 ? ?unocc ? 3.805459e-02 ? ?1.035526e+00 > ? ? ? ?Energy of MO: ? 1016 ? ?unocc ? 3.841198e-02 ? ?1.045252e+00 > ? ? ? ?Energy of MO: ? 1017 ? ?unocc ? 3.877803e-02 ? ?1.055212e+00 > ? ? ? ?Energy of MO: ? 1018 ? ?unocc ? 3.936736e-02 ? ?1.071249e+00 > ? ? ? ?Energy of MO: ? 1019 ? ?unocc ? 4.118739e-02 ? ?1.120775e+00 > ? ? ? ?Energy of MO: ? 1020 ? ?unocc ? 4.168022e-02 ? ?1.134186e+00 > ? ? ? ?Energy of MO: ? 1021 ? ?unocc ? 4.318666e-02 ? ?1.175178e+00 > ? ? ? ?Energy of MO: ? 1022 ? ?unocc ? 4.421323e-02 ? ?1.203113e+00 > ? ? ? ?Energy of MO: ? 1023 ? ?unocc ? 4.435244e-02 ? ?1.206901e+00 > ? ? ? ?Energy of MO: ? 1024 ? ?unocc ? 4.445789e-02 ? ?1.209770e+00 > ? ? ? ?Energy of MO: ? 1025 ? ?unocc ? 4.495120e-02 ? ?1.223194e+00 > ? ? ? ?Energy of MO: ? 1026 ? ?unocc ? 4.555209e-02 ? ?1.239545e+00 > ? ? ? ?Energy of MO: ? 1027 ? ?unocc ? 4.724778e-02 ? ?1.285688e+00 > ? ? ? ?Energy of MO: ? 1028 ? ?unocc ? 4.745108e-02 ? ?1.291220e+00 > ? ? ? ?Energy of MO: ? 1029 ? ?unocc ? 4.826728e-02 ? ?1.313430e+00 > ? ? ? ?Energy of MO: ? 1030 ? ?unocc ? 4.881607e-02 ? ?1.328363e+00 > ? ? ? ?Energy of MO: ? 1031 ? ?unocc ? 4.943174e-02 ? ?1.345117e+00 > ? ? ? ?Energy of MO: ? 1032 ? ?unocc ? 4.983676e-02 ? ?1.356138e+00 > ? ? ? ?Energy of MO: ? 1033 ? ?unocc ? 5.000170e-02 ? ?1.360626e+00 > ? ? ? ?Energy of MO: ? 1034 ? ?unocc ? 5.032228e-02 ? ?1.369350e+00 > ? ? ? ?Energy of MO: ? 1035 ? ?unocc ? 5.141713e-02 ? ?1.399143e+00 > ? ? ? ?Energy of MO: ? 1036 ? ?unocc ? 5.216929e-02 ? ?1.419610e+00 > ? ? ? ?Energy of MO: ? 1037 ? ?unocc ? 5.228406e-02 ? ?1.422733e+00 > ? ? ? ?Energy of MO: ? 1038 ? ?unocc ? 5.265393e-02 ? ?1.432798e+00 > ? ? ? ?Energy of MO: ? 1039 ? ?unocc ? 5.291552e-02 ? ?1.439916e+00 > ? ? ? ?Energy of MO: ? 1040 ? ?unocc ? 5.319861e-02 ? ?1.447619e+00 > ? ? ? ?Energy of MO: ? 1041 ? ?unocc ? 5.348120e-02 ? ?1.455309e+00 > ? ? ? ?Energy of MO: ? 1042 ? ?unocc ? 5.369413e-02 ? ?1.461103e+00 > ? ? ? ?Energy of MO: ? 1043 ? ?unocc ? 5.383906e-02 ? ?1.465047e+00 > ? ? ? ?Energy of MO: ? 1044 ? ?unocc ? 5.398761e-02 ? ?1.469089e+00 > ? ? ? ?Energy of MO: ? 1045 ? ?unocc ? 5.426586e-02 ? ?1.476661e+00 > ? ? ? ?Energy of MO: ? 1046 ? ?unocc ? 5.440268e-02 ? ?1.480384e+00 > ? ? ? ?Energy of MO: ? 1047 ? ?unocc ? 5.455373e-02 ? ?1.484494e+00 > ? ? ? ?Energy of MO: ? 1048 ? ?unocc ? 5.490461e-02 ? ?1.494042e+00 > ? ? ? ?Energy of MO: ? 1049 ? ?unocc ? 5.524739e-02 ? ?1.503370e+00 > ? ? ? ?Energy of MO: ? 1050 ? ?unocc ? 5.531040e-02 ? ?1.505085e+00 > ? ? ? ?Energy of MO: ? 1051 ? ?unocc ? 5.633711e-02 ? ?1.533023e+00 > ? ? ? ?Energy of MO: ? 1052 ? ?unocc ? 5.637661e-02 ? ?1.534098e+00 > ? ? ? ?Energy of MO: ? 1053 ? ?unocc ? 5.644900e-02 ? ?1.536068e+00 > ? ? ? ?Energy of MO: ? 1054 ? ?unocc ? 5.661746e-02 ? ?1.540652e+00 > ? ? ? ?Energy of MO: ? 1055 ? ?unocc ? 5.699453e-02 ? ?1.550912e+00 > ? ? ? ?Energy of MO: ? 1056 ? ?unocc ? 5.711412e-02 ? ?1.554167e+00 > ? ? ? ?Energy of MO: ? 1057 ? ?unocc ? 5.773711e-02 ? ?1.571119e+00 > ? ? ? ?Energy of MO: ? 1058 ? ?unocc ? 5.795880e-02 ? ?1.577152e+00 > ? ? ? ?Energy of MO: ? 1059 ? ?unocc ? 5.817018e-02 ? ?1.582904e+00 > ? ? ? ?Energy of MO: ? 1060 ? ?unocc ? 5.830402e-02 ? ?1.586546e+00 > ? ? ? ?Energy of MO: ? 1061 ? ?unocc ? 5.896485e-02 ? ?1.604528e+00 > ? ? ? ?Energy of MO: ? 1062 ? ?unocc ? 5.934853e-02 ? ?1.614969e+00 > ? ? ? ?Energy of MO: ? 1063 ? ?unocc ? 5.961008e-02 ? ?1.622086e+00 > ? ? ? ?Energy of MO: ? 1064 ? ?unocc ? 5.981022e-02 ? ?1.627532e+00 > ? ? ? ?Energy of MO: ? 1065 ? ?unocc ? 5.983363e-02 ? ?1.628169e+00 > ? ? ? ?Energy of MO: ? 1066 ? ?unocc ? 6.029335e-02 ? ?1.640679e+00 > ? ? ? ?Energy of MO: ? 1067 ? ?unocc ? 6.036283e-02 ? ?1.642569e+00 > ? ? ? ?Energy of MO: ? 1068 ? ?unocc ? 6.067531e-02 ? ?1.651072e+00 > ? ? ? ?Energy of MO: ? 1069 ? ?unocc ? 6.225045e-02 ? ?1.693935e+00 > ? ? ? ?Energy of MO: ? 1070 ? ?unocc ? 6.235039e-02 ? ?1.696654e+00 > ? ? ? ?Energy of MO: ? 1071 ? ?unocc ? 6.262094e-02 ? ?1.704016e+00 > ? ? ? ?Energy of MO: ? 1072 ? ?unocc ? 6.280942e-02 ? ?1.709145e+00 > ? ? ? ?Energy of MO: ? 1073 ? ?unocc ? 6.380274e-02 ? ?1.736175e+00 > ? ? ? ?Energy of MO: ? 1074 ? ?unocc ? 6.416627e-02 ? ?1.746067e+00 > ? ? ? ?Energy of MO: ? 1075 ? ?unocc ? 6.503839e-02 ? ?1.769799e+00 > ? ? ? ?Energy of MO: ? 1076 ? ?unocc ? 6.602105e-02 ? ?1.796539e+00 > ? ? ? ?Energy of MO: ? 1077 ? ?unocc ? 6.631985e-02 ? ?1.804669e+00 > ? ? ? ?Energy of MO: ? 1078 ? ?unocc ? 6.682911e-02 ? ?1.818527e+00 > ? ? ? ?Energy of MO: ? 1079 ? ?unocc ? 6.819067e-02 ? ?1.855577e+00 > ? ? ? ?Energy of MO: ? 1080 ? ?unocc ? 6.823143e-02 ? ?1.856686e+00 > ? ? ? ?Energy of MO: ? 1081 ? ?unocc ? 6.839017e-02 ? ?1.861006e+00 > ? ? ? ?Energy of MO: ? 1082 ? ?unocc ? 6.848485e-02 ? ?1.863583e+00 > ? ? ? ?Energy of MO: ? 1083 ? ?unocc ? 7.030147e-02 ? ?1.913016e+00 > ? ? ? ?Energy of MO: ? 1084 ? ?unocc ? 7.032857e-02 ? ?1.913753e+00 > ? ? ? ?Energy of MO: ? 1085 ? ?unocc ? 7.096909e-02 ? ?1.931183e+00 > ? ? ? ?Energy of MO: ? 1086 ? ?unocc ? 7.099155e-02 ? ?1.931794e+00 > ? ? ? ?Energy of MO: ? 1087 ? ?unocc ? 7.257868e-02 ? ?1.974982e+00 > ? ? ? ?Energy of MO: ? 1088 ? ?unocc ? 7.280951e-02 ? ?1.981263e+00 > ? ? ? ?Energy of MO: ? 1089 ? ?unocc ? 7.342878e-02 ? ?1.998115e+00 > ? ? ? ?Energy of MO: ? 1090 ? ?unocc ? 7.345922e-02 ? ?1.998943e+00 > ? ? ? ?Energy of MO: ? 1091 ? ?unocc ? 7.404356e-02 ? ?2.014844e+00 > ? ? ? ?Energy of MO: ? 1092 ? ?unocc ? 7.405080e-02 ? ?2.015041e+00 > ? ? ? ?Energy of MO: ? 1093 ? ?unocc ? 7.554985e-02 ? ?2.055833e+00 > ? ? ? ?Energy of MO: ? 1094 ? ?unocc ? 7.574526e-02 ? ?2.061150e+00 > ? ? ? ?Energy of MO: ? 1095 ? ?unocc ? 7.617955e-02 ? ?2.072968e+00 > ? ? ? ?Energy of MO: ? 1096 ? ?unocc ? 7.630918e-02 ? ?2.076495e+00 > ? ? ? ?Energy of MO: ? 1097 ? ?unocc ? 7.649005e-02 ? ?2.081417e+00 > ? ? ? ?Energy of MO: ? 1098 ? ?unocc ? 7.660473e-02 ? ?2.084537e+00 > ? ? ? ?Energy of MO: ? 1099 ? ?unocc ? 7.684317e-02 ? ?2.091026e+00 > ? ? ? ?Energy of MO: ? 1100 ? ?unocc ? 7.825483e-02 ? ?2.129439e+00 > ? ? ? ?Energy of MO: ? 1101 ? ?unocc ? 7.916290e-02 ? ?2.154149e+00 > ? ? ? ?Energy of MO: ? 1102 ? ?unocc ? 7.931162e-02 ? ?2.158196e+00 > ? ? ? ?Energy of MO: ? 1103 ? ?unocc ? 7.937954e-02 ? ?2.160044e+00 > ? ? ? ?Energy of MO: ? 1104 ? ?unocc ? 7.941150e-02 ? ?2.160914e+00 > ? ? ? ?Energy of MO: ? 1105 ? ?unocc ? 7.953342e-02 ? ?2.164232e+00 > ? ? ? ?Energy of MO: ? 1106 ? ?unocc ? 7.966524e-02 ? ?2.167819e+00 > ? ? ? ?Energy of MO: ? 1107 ? ?unocc ? 7.970257e-02 ? ?2.168835e+00 > ? ? ? ?Energy of MO: ? 1108 ? ?unocc ? 7.977014e-02 ? ?2.170673e+00 > ? ? ? ?Energy of MO: ? 1109 ? ?unocc ? 8.010230e-02 ? ?2.179712e+00 > ? ? ? ?Energy of MO: ? 1110 ? ?unocc ? 8.033113e-02 ? ?2.185939e+00 > ? ? ? ?Energy of MO: ? 1111 ? ?unocc ? 8.037860e-02 ? ?2.187231e+00 > ? ? ? ?Energy of MO: ? 1112 ? ?unocc ? 8.084084e-02 ? ?2.199809e+00 > ? ? ? ?Energy of MO: ? 1113 ? ?unocc ? 8.108253e-02 ? ?2.206385e+00 > ? ? ? ?Energy of MO: ? 1114 ? ?unocc ? 8.175250e-02 ? ?2.224617e+00 > ? ? ? ?Energy of MO: ? 1115 ? ?unocc ? 8.204332e-02 ? ?2.232530e+00 > ? ? ? ?Energy of MO: ? 1116 ? ?unocc ? 8.206731e-02 ? ?2.233183e+00 > ? ? ? ?Energy of MO: ? 1117 ? ?unocc ? 8.224328e-02 ? ?2.237971e+00 > ? ? ? ?Energy of MO: ? 1118 ? ?unocc ? 8.231373e-02 ? ?2.239888e+00 > ? ? ? ?Energy of MO: ? 1119 ? ?unocc ? 8.255295e-02 ? ?2.246398e+00 > ? ? ? ?Energy of MO: ? 1120 ? ?unocc ? 8.264303e-02 ? ?2.248849e+00 > ? ? ? ?Energy of MO: ? 1121 ? ?unocc ? 8.298190e-02 ? ?2.258071e+00 > ? ? ? ?Energy of MO: ? 1122 ? ?unocc ? 8.314665e-02 ? ?2.262554e+00 > ? ? ? ?Energy of MO: ? 1123 ? ?unocc ? 8.345504e-02 ? ?2.270945e+00 > ? ? ? ?Energy of MO: ? 1124 ? ?unocc ? 8.353819e-02 ? ?2.273208e+00 > ? ? ? ?Energy of MO: ? 1125 ? ?unocc ? 8.366879e-02 ? ?2.276762e+00 > ? ? ? ?Energy of MO: ? 1126 ? ?unocc ? 8.378450e-02 ? ?2.279910e+00 > ? ? ? ?Energy of MO: ? 1127 ? ?unocc ? 8.388817e-02 ? ?2.282732e+00 > ? ? ? ?Energy of MO: ? 1128 ? ?unocc ? 8.399569e-02 ? ?2.285657e+00 > ? ? ? ?Energy of MO: ? 1129 ? ?unocc ? 8.403091e-02 ? ?2.286616e+00 > ? ? ? ?Energy of MO: ? 1130 ? ?unocc ? 8.417411e-02 ? ?2.290512e+00 > ? ? ? ?Energy of MO: ? 1131 ? ?unocc ? 8.421607e-02 ? ?2.291654e+00 > ? ? ? ?Energy of MO: ? 1132 ? ?unocc ? 8.432071e-02 ? ?2.294502e+00 > ? ? ? ?Energy of MO: ? 1133 ? ?unocc ? 8.441556e-02 ? ?2.297083e+00 > ? ? ? ?Energy of MO: ? 1134 ? ?unocc ? 8.562080e-02 ? ?2.329879e+00 > ? ? ? ?Energy of MO: ? 1135 ? ?unocc ? 8.587841e-02 ? ?2.336889e+00 > ? ? ? ?Energy of MO: ? 1136 ? ?unocc ? 8.589389e-02 ? ?2.337310e+00 > ? ? ? ?Energy of MO: ? 1137 ? ?unocc ? 8.611385e-02 ? ?2.343296e+00 > ? ? ? ?Energy of MO: ? 1138 ? ?unocc ? 8.615982e-02 ? ?2.344547e+00 > ? ? ? ?Energy of MO: ? 1139 ? ?unocc ? 8.625148e-02 ? ?2.347041e+00 > ? ? ? ?Energy of MO: ? 1140 ? ?unocc ? 8.635091e-02 ? ?2.349747e+00 > ? ? ? ?Energy of MO: ? 1141 ? ?unocc ? 8.652456e-02 ? ?2.354472e+00 > ? ? ? ?Energy of MO: ? 1142 ? ?unocc ? 8.656883e-02 ? ?2.355677e+00 > ? ? ? ?Energy of MO: ? 1143 ? ?unocc ? 8.740887e-02 ? ?2.378536e+00 > ? ? ? ?Energy of MO: ? 1144 ? ?unocc ? 8.742548e-02 ? ?2.378987e+00 > ? ? ? ?Energy of MO: ? 1145 ? ?unocc ? 8.748424e-02 ? ?2.380586e+00 > ? ? ? ?Energy of MO: ? 1146 ? ?unocc ? 8.792926e-02 ? ?2.392696e+00 > ? ? ? ?Energy of MO: ? 1147 ? ?unocc ? 8.796851e-02 ? ?2.393764e+00 > ? ? ? ?Energy of MO: ? 1148 ? ?unocc ? 8.812048e-02 ? ?2.397900e+00 > ? ? ? ?Energy of MO: ? 1149 ? ?unocc ? 8.813333e-02 ? ?2.398249e+00 > ? ? ? ?Energy of MO: ? 1150 ? ?unocc ? 8.835624e-02 ? ?2.404315e+00 > ? ? ? ?Energy of MO: ? 1151 ? ?unocc ? 8.836833e-02 ? ?2.404644e+00 > ? ? ? ?Energy of MO: ? 1152 ? ?unocc ? 8.845508e-02 ? ?2.407005e+00 > ? ? ? ?Energy of MO: ? 1153 ? ?unocc ? 8.849679e-02 ? ?2.408140e+00 > ? ? ? ?Energy of MO: ? 1154 ? ?unocc ? 8.855995e-02 ? ?2.409858e+00 > ? ? ? ?Energy of MO: ? 1155 ? ?unocc ? 8.856942e-02 ? ?2.410116e+00 > ? ? ? ?Energy of MO: ? 1156 ? ?unocc ? 8.868374e-02 ? ?2.413227e+00 > ? ? ? ?Energy of MO: ? 1157 ? ?unocc ? 8.871312e-02 ? ?2.414026e+00 > ? ? ? ?Energy of MO: ? 1158 ? ?unocc ? 8.881804e-02 ? ?2.416881e+00 > ? ? ? ?Energy of MO: ? 1159 ? ?unocc ? 8.914522e-02 ? ?2.425784e+00 > ? ? ? ?Energy of MO: ? 1160 ? ?unocc ? 8.926507e-02 ? ?2.429046e+00 > ? ? ? ?Energy of MO: ? 1161 ? ?unocc ? 8.931510e-02 ? ?2.430407e+00 > ? ? ? ?Energy of MO: ? 1162 ? ?unocc ? 8.934053e-02 ? ?2.431099e+00 > ? ? ? ?Energy of MO: ? 1163 ? ?unocc ? 8.953857e-02 ? ?2.436488e+00 > ? ? ? ?Energy of MO: ? 1164 ? ?unocc ? 8.974041e-02 ? ?2.441980e+00 > ? ? ? ?Energy of MO: ? 1165 ? ?unocc ? 8.980652e-02 ? ?2.443779e+00 > ? ? ? ?Energy of MO: ? 1166 ? ?unocc ? 9.006170e-02 ? ?2.450723e+00 > ? ? ? ?Energy of MO: ? 1167 ? ?unocc ? 9.009491e-02 ? ?2.451627e+00 > ? ? ? ?Energy of MO: ? 1168 ? ?unocc ? 9.018463e-02 ? ?2.454068e+00 > ? ? ? ?Energy of MO: ? 1169 ? ?unocc ? 9.018722e-02 ? ?2.454139e+00 > ? ? ? ?Energy of MO: ? 1170 ? ?unocc ? 9.050649e-02 ? ?2.462827e+00 > ? ? ? ?Energy of MO: ? 1171 ? ?unocc ? 9.060060e-02 ? ?2.465388e+00 > ? ? ? ?Energy of MO: ? 1172 ? ?unocc ? 9.070436e-02 ? ?2.468211e+00 > ? ? ? ?Energy of MO: ? 1173 ? ?unocc ? 9.099313e-02 ? ?2.476069e+00 > ? ? ? ?Energy of MO: ? 1174 ? ?unocc ? 9.100833e-02 ? ?2.476483e+00 > ? ? ? ?Energy of MO: ? 1175 ? ?unocc ? 9.111165e-02 ? ?2.479294e+00 > ? ? ? ?Energy of MO: ? 1176 ? ?unocc ? 9.122439e-02 ? ?2.482362e+00 > ? ? ? ?Energy of MO: ? 1177 ? ?unocc ? 9.145619e-02 ? ?2.488669e+00 > ? ? ? ?Energy of MO: ? 1178 ? ?unocc ? 9.148258e-02 ? ?2.489388e+00 > ? ? ? ?Energy of MO: ? 1179 ? ?unocc ? 9.150253e-02 ? ?2.489931e+00 > ? ? ? ?Energy of MO: ? 1180 ? ?unocc ? 9.175335e-02 ? ?2.496756e+00 > ? ? ? ?Energy of MO: ? 1181 ? ?unocc ? 9.204007e-02 ? ?2.504558e+00 > ? ? ? ?Energy of MO: ? 1182 ? ?unocc ? 9.224599e-02 ? ?2.510161e+00 > ? ? ? ?Energy of MO: ? 1183 ? ?unocc ? 9.227246e-02 ? ?2.510881e+00 > ? ? ? ?Energy of MO: ? 1184 ? ?unocc ? 9.230513e-02 ? ?2.511771e+00 > ? ? ? ?Energy of MO: ? 1185 ? ?unocc ? 9.231536e-02 ? ?2.512049e+00 > ? ? ? ?Energy of MO: ? 1186 ? ?unocc ? 9.243565e-02 ? ?2.515322e+00 > ? ? ? ?Energy of MO: ? 1187 ? ?unocc ? 9.262441e-02 ? ?2.520459e+00 > ? ? ? ?Energy of MO: ? 1188 ? ?unocc ? 9.266234e-02 ? ?2.521491e+00 > ? ? ? ?Energy of MO: ? 1189 ? ?unocc ? 9.297330e-02 ? ?2.529952e+00 > ? ? ? ?Energy of MO: ? 1190 ? ?unocc ? 9.307090e-02 ? ?2.532608e+00 > ? ? ? ?Energy of MO: ? 1191 ? ?unocc ? 9.327802e-02 ? ?2.538245e+00 > ? ? ? ?Energy of MO: ? 1192 ? ?unocc ? 9.359181e-02 ? ?2.546783e+00 > ? ? ? ?Energy of MO: ? 1193 ? ?unocc ? 9.371439e-02 ? ?2.550119e+00 > ? ? ? ?Energy of MO: ? 1194 ? ?unocc ? 9.384651e-02 ? ?2.553714e+00 > ? ? ? ?Energy of MO: ? 1195 ? ?unocc ? 9.385691e-02 ? ?2.553997e+00 > ? ? ? ?Energy of MO: ? 1196 ? ?unocc ? 9.412482e-02 ? ?2.561287e+00 > ? ? ? ?Energy of MO: ? 1197 ? ?unocc ? 9.433972e-02 ? ?2.567135e+00 > ? ? ? ?Energy of MO: ? 1198 ? ?unocc ? 9.468541e-02 ? ?2.576542e+00 > ? ? ? ?Energy of MO: ? 1199 ? ?unocc ? 9.480699e-02 ? ?2.579850e+00 > ? ? ? ?Energy of MO: ? 1200 ? ?unocc ? 9.483329e-02 ? ?2.580566e+00 > ? ? ? ?Energy of MO: ? 1201 ? ?unocc ? 9.507615e-02 ? ?2.587175e+00 > ? ? ? ?Energy of MO: ? 1202 ? ?unocc ? 9.558406e-02 ? ?2.600995e+00 > ? ? ? ?Energy of MO: ? 1203 ? ?unocc ? 9.571301e-02 ? ?2.604504e+00 > ? ? ? ?Energy of MO: ? 1204 ? ?unocc ? 9.572307e-02 ? ?2.604778e+00 > ? ? ? ?Energy of MO: ? 1205 ? ?unocc ? 9.589217e-02 ? ?2.609380e+00 > ? ? ? ?Energy of MO: ? 1206 ? ?unocc ? 9.594495e-02 ? ?2.610816e+00 > ? ? ? ?Energy of MO: ? 1207 ? ?unocc ? 9.601219e-02 ? ?2.612646e+00 > ? ? ? ?Energy of MO: ? 1208 ? ?unocc ? 9.635269e-02 ? ?2.621911e+00 > ? ? ? ?Energy of MO: ? 1209 ? ?unocc ? 9.637485e-02 ? ?2.622514e+00 > ? ? ? ?Energy of MO: ? 1210 ? ?unocc ? 9.676106e-02 ? ?2.633024e+00 > ? ? ? ?Energy of MO: ? 1211 ? ?unocc ? 9.681817e-02 ? ?2.634578e+00 > ? ? ? ?Energy of MO: ? 1212 ? ?unocc ? 9.697703e-02 ? ?2.638900e+00 > ? ? ? ?Energy of MO: ? 1213 ? ?unocc ? 9.725486e-02 ? ?2.646461e+00 > ? ? ? ?Energy of MO: ? 1214 ? ?unocc ? 9.733178e-02 ? ?2.648554e+00 > ? ? ? ?Energy of MO: ? 1215 ? ?unocc ? 9.774440e-02 ? ?2.659782e+00 > ? ? ? ?Energy of MO: ? 1216 ? ?unocc ? 9.798360e-02 ? ?2.666291e+00 > ? ? ? ?Energy of MO: ? 1217 ? ?unocc ? 9.802752e-02 ? ?2.667486e+00 > ? ? ? ?Energy of MO: ? 1218 ? ?unocc ? 9.807886e-02 ? ?2.668883e+00 > ? ? ? ?Energy of MO: ? 1219 ? ?unocc ? 9.818699e-02 ? ?2.671825e+00 > ? ? ? ?Energy of MO: ? 1220 ? ?unocc ? 9.854698e-02 ? ?2.681621e+00 > ? ? ? ?Energy of MO: ? 1221 ? ?unocc ? 9.892871e-02 ? ?2.692009e+00 > ? ? ? ?Energy of MO: ? 1222 ? ?unocc ? 9.927245e-02 ? ?2.701363e+00 > ? ? ? ?Energy of MO: ? 1223 ? ?unocc ? 9.929961e-02 ? ?2.702102e+00 > ? ? ? ?Energy of MO: ? 1224 ? ?unocc ? 9.962731e-02 ? ?2.711019e+00 > ? ? ? ?Energy of MO: ? 1225 ? ?unocc ? 9.977429e-02 ? ?2.715018e+00 > ? ? ? ?Energy of MO: ? 1226 ? ?unocc ? 9.998202e-02 ? ?2.720671e+00 > ? ? ? ?Energy of MO: ? 1227 ? ?unocc ? 1.002979e-01 ? ?2.729265e+00 > ? ? ? ?Energy of MO: ? 1228 ? ?unocc ? 1.003327e-01 ? ?2.730212e+00 > ? ? ? ?Energy of MO: ? 1229 ? ?unocc ? 1.003984e-01 ? ?2.732002e+00 > ? ? ? ?Energy of MO: ? 1230 ? ?unocc ? 1.005878e-01 ? ?2.737156e+00 > ? ? ? ?Energy of MO: ? 1231 ? ?unocc ? 1.006167e-01 ? ?2.737941e+00 > ? ? ? ?Energy of MO: ? 1232 ? ?unocc ? 1.008821e-01 ? ?2.745163e+00 > ? ? ? ?Energy of MO: ? 1233 ? ?unocc ? 1.009081e-01 ? ?2.745870e+00 > ? ? ? ?Energy of MO: ? 1234 ? ?unocc ? 1.010288e-01 ? ?2.749155e+00 > ? ? ? ?Energy of MO: ? 1235 ? ?unocc ? 1.013256e-01 ? ?2.757232e+00 > ? ? ? ?Energy of MO: ? 1236 ? ?unocc ? 1.013603e-01 ? ?2.758175e+00 > ? ? ? ?Energy of MO: ? 1237 ? ?unocc ? 1.014681e-01 ? ?2.761110e+00 > ? ? ? ?Energy of MO: ? 1238 ? ?unocc ? 1.014782e-01 ? ?2.761383e+00 > ? ? ? ?Energy of MO: ? 1239 ? ?unocc ? 1.016910e-01 ? ?2.767175e+00 > ? ? ? ?Energy of MO: ? 1240 ? ?unocc ? 1.020021e-01 ? ?2.775641e+00 > ? ? ? ?Energy of MO: ? 1241 ? ?unocc ? 1.021431e-01 ? ?2.779478e+00 > ? ? ? ?Energy of MO: ? 1242 ? ?unocc ? 1.021887e-01 ? ?2.780719e+00 > ? ? ? ?Energy of MO: ? 1243 ? ?unocc ? 1.023286e-01 ? ?2.784525e+00 > ? ? ? ?Energy of MO: ? 1244 ? ?unocc ? 1.023975e-01 ? ?2.786401e+00 > ? ? ? ?Energy of MO: ? 1245 ? ?unocc ? 1.025827e-01 ? ?2.791439e+00 > ? ? ? ?Energy of MO: ? 1246 ? ?unocc ? 1.025880e-01 ? ?2.791585e+00 > ? ? ? ?Energy of MO: ? 1247 ? ?unocc ? 1.026367e-01 ? ?2.792909e+00 > ? ? ? ?Energy of MO: ? 1248 ? ?unocc ? 1.031937e-01 ? ?2.808066e+00 > ? ? ? ?Energy of MO: ? 1249 ? ?unocc ? 1.040946e-01 ? ?2.832580e+00 > ? ? ? ?Energy of MO: ? 1250 ? ?unocc ? 1.041684e-01 ? ?2.834588e+00 > ? ? ? ?Energy of MO: ? 1251 ? ?unocc ? 1.045025e-01 ? ?2.843682e+00 > ? ? ? ?Energy of MO: ? 1252 ? ?unocc ? 1.048827e-01 ? ?2.854026e+00 > ? ? ? ?Energy of MO: ? 1253 ? ?unocc ? 1.049135e-01 ? ?2.854866e+00 > ? ? ? ?Energy of MO: ? 1254 ? ?unocc ? 1.051864e-01 ? ?2.862290e+00 > ? ? ? ?Energy of MO: ? 1255 ? ?unocc ? 1.052362e-01 ? ?2.863646e+00 > ? ? ? ?Energy of MO: ? 1256 ? ?unocc ? 1.057326e-01 ? ?2.877154e+00 > ? ? ? ?Energy of MO: ? 1257 ? ?unocc ? 1.059707e-01 ? ?2.883634e+00 > ? ? ? ?Energy of MO: ? 1258 ? ?unocc ? 1.061648e-01 ? ?2.888913e+00 > ? ? ? ?Energy of MO: ? 1259 ? ?unocc ? 1.067584e-01 ? ?2.905066e+00 > ? ? ? ?Energy of MO: ? 1260 ? ?unocc ? 1.069705e-01 ? ?2.910840e+00 > ? ? ? ?Energy of MO: ? 1261 ? ?unocc ? 1.071996e-01 ? ?2.917074e+00 > ? ? ? ?Energy of MO: ? 1262 ? ?unocc ? 1.073224e-01 ? ?2.920415e+00 > ? ? ? ?Energy of MO: ? 1263 ? ?unocc ? 1.079849e-01 ? ?2.938442e+00 > ? ? ? ?Energy of MO: ? 1264 ? ?unocc ? 1.080844e-01 ? ?2.941150e+00 > ? ? ? ?Energy of MO: ? 1265 ? ?unocc ? 1.091340e-01 ? ?2.969712e+00 > ? ? ? ?Energy of MO: ? 1266 ? ?unocc ? 1.091503e-01 ? ?2.970154e+00 > ? ? ? ?Energy of MO: ? 1267 ? ?unocc ? 1.095095e-01 ? ?2.979928e+00 > ? ? ? ?Energy of MO: ? 1268 ? ?unocc ? 1.098235e-01 ? ?2.988472e+00 > ? ? ? ?Energy of MO: ? 1269 ? ?unocc ? 1.103990e-01 ? ?3.004134e+00 > ? ? ? ?Energy of MO: ? 1270 ? ?unocc ? 1.109062e-01 ? ?3.017934e+00 > ? ? ? ?Energy of MO: ? 1271 ? ?unocc ? 1.110148e-01 ? ?3.020891e+00 > ? ? ? ?Energy of MO: ? 1272 ? ?unocc ? 1.117934e-01 ? ?3.042077e+00 > ? ? ? ?Energy of MO: ? 1273 ? ?unocc ? 1.119303e-01 ? ?3.045803e+00 > ? ? ? ?Energy of MO: ? 1274 ? ?unocc ? 1.125213e-01 ? ?3.061884e+00 > ? ? ? ?Energy of MO: ? 1275 ? ?unocc ? 1.125858e-01 ? ?3.063641e+00 > ? ? ? ?Energy of MO: ? 1276 ? ?unocc ? 1.128731e-01 ? ?3.071459e+00 > ? ? ? ?Energy of MO: ? 1277 ? ?unocc ? 1.132375e-01 ? ?3.081373e+00 > ? ? ? ?Energy of MO: ? 1278 ? ?unocc ? 1.134859e-01 ? ?3.088134e+00 > ? ? ? ?Energy of MO: ? 1279 ? ?unocc ? 1.143203e-01 ? ?3.110839e+00 > ? ? ? ?Energy of MO: ? 1280 ? ?unocc ? 1.146249e-01 ? ?3.119126e+00 > ? ? ? ?Energy of MO: ? 1281 ? ?unocc ? 1.146740e-01 ? ?3.120463e+00 > ? ? ? ?Energy of MO: ? 1282 ? ?unocc ? 1.146940e-01 ? ?3.121007e+00 > ? ? ? ?Energy of MO: ? 1283 ? ?unocc ? 1.149993e-01 ? ?3.129315e+00 > ? ? ? ?Energy of MO: ? 1284 ? ?unocc ? 1.150888e-01 ? ?3.131750e+00 > ? ? ? ?Energy of MO: ? 1285 ? ?unocc ? 1.164012e-01 ? ?3.167464e+00 > ? ? ? ?Energy of MO: ? 1286 ? ?unocc ? 1.164636e-01 ? ?3.169161e+00 > ? ? ? ?Energy of MO: ? 1287 ? ?unocc ? 1.172472e-01 ? ?3.190483e+00 > ? ? ? ?Energy of MO: ? 1288 ? ?unocc ? 1.174319e-01 ? ?3.195510e+00 > ? ? ? ?Energy of MO: ? 1289 ? ?unocc ? 1.176489e-01 ? ?3.201415e+00 > ? ? ? ?Energy of MO: ? 1290 ? ?unocc ? 1.186350e-01 ? ?3.228248e+00 > ? ? ? ?Energy of MO: ? 1291 ? ?unocc ? 1.186868e-01 ? ?3.229659e+00 > ? ? ? ?Energy of MO: ? 1292 ? ?unocc ? 1.191242e-01 ? ?3.241559e+00 > ? ? ? ?Energy of MO: ? 1293 ? ?unocc ? 1.192052e-01 ? ?3.243764e+00 > ? ? ? ?Energy of MO: ? 1294 ? ?unocc ? 1.202706e-01 ? ?3.272755e+00 > ? ? ? ?Energy of MO: ? 1295 ? ?unocc ? 1.204797e-01 ? ?3.278444e+00 > ? ? ? ?Energy of MO: ? 1296 ? ?unocc ? 1.214378e-01 ? ?3.304516e+00 > ? ? ? ?Energy of MO: ? 1297 ? ?unocc ? 1.215385e-01 ? ?3.307257e+00 > ? ? ? ?Energy of MO: ? 1298 ? ?unocc ? 1.225840e-01 ? ?3.335706e+00 > ? ? ? ?Energy of MO: ? 1299 ? ?unocc ? 1.227628e-01 ? ?3.340574e+00 > ? ? ? ?Energy of MO: ? 1300 ? ?unocc ? 1.228616e-01 ? ?3.343261e+00 > ? ? ? ?Energy of MO: ? 1301 ? ?unocc ? 1.239855e-01 ? ?3.373844e+00 > ? ? ? ?Energy of MO: ? 1302 ? ?unocc ? 1.241096e-01 ? ?3.377221e+00 > ? ? ? ?Energy of MO: ? 1303 ? ?unocc ? 1.244167e-01 ? ?3.385576e+00 > ? ? ? ?Energy of MO: ? 1304 ? ?unocc ? 1.249872e-01 ? ?3.401102e+00 > ? ? ? ?Energy of MO: ? 1305 ? ?unocc ? 1.250284e-01 ? ?3.402224e+00 > ? ? ? ?Energy of MO: ? 1306 ? ?unocc ? 1.253204e-01 ? ?3.410169e+00 > ? ? ? ?Energy of MO: ? 1307 ? ?unocc ? 1.261142e-01 ? ?3.431768e+00 > ? ? ? ?Energy of MO: ? 1308 ? ?unocc ? 1.261380e-01 ? ?3.432416e+00 > ? ? ? ?Energy of MO: ? 1309 ? ?unocc ? 1.267483e-01 ? ?3.449024e+00 > ? ? ? ?Energy of MO: ? 1310 ? ?unocc ? 1.283682e-01 ? ?3.493103e+00 > ? ? ? ?Energy of MO: ? 1311 ? ?unocc ? 1.284648e-01 ? ?3.495733e+00 > ? ? ? ?Energy of MO: ? 1312 ? ?unocc ? 1.298146e-01 ? ?3.532462e+00 > ? ? ? ?Energy of MO: ? 1313 ? ?unocc ? 1.298686e-01 ? ?3.533933e+00 > ? ? ? ?Energy of MO: ? 1314 ? ?unocc ? 1.302160e-01 ? ?3.543386e+00 > ? ? ? ?Energy of MO: ? 1315 ? ?unocc ? 1.309306e-01 ? ?3.562831e+00 > ? ? ? ?Energy of MO: ? 1316 ? ?unocc ? 1.311708e-01 ? ?3.569368e+00 > ? ? ? ?Energy of MO: ? 1317 ? ?unocc ? 1.311775e-01 ? ?3.569550e+00 > ? ? ? ?Energy of MO: ? 1318 ? ?unocc ? 1.313580e-01 ? ?3.574463e+00 > ? ? ? ?Energy of MO: ? 1319 ? ?unocc ? 1.326162e-01 ? ?3.608698e+00 > ? ? ? ?Energy of MO: ? 1320 ? ?unocc ? 1.327350e-01 ? ?3.611933e+00 > ? ? ? ?Energy of MO: ? 1321 ? ?unocc ? 1.327641e-01 ? ?3.612723e+00 > ? ? ? ?Energy of MO: ? 1322 ? ?unocc ? 1.335643e-01 ? ?3.634498e+00 > ? ? ? ?Energy of MO: ? 1323 ? ?unocc ? 1.336073e-01 ? ?3.635669e+00 > ? ? ? ?Energy of MO: ? 1324 ? ?unocc ? 1.336642e-01 ? ?3.637217e+00 > ? ? ? ?Energy of MO: ? 1325 ? ?unocc ? 1.337722e-01 ? ?3.640156e+00 > ? ? ? ?Energy of MO: ? 1326 ? ?unocc ? 1.338190e-01 ? ?3.641430e+00 > ? ? ? ?Energy of MO: ? 1327 ? ?unocc ? 1.338712e-01 ? ?3.642851e+00 > ? ? ? ?Energy of MO: ? 1328 ? ?unocc ? 1.344105e-01 ? ?3.657525e+00 > ? ? ? ?Energy of MO: ? 1329 ? ?unocc ? 1.345629e-01 ? ?3.661673e+00 > ? ? ? ?Energy of MO: ? 1330 ? ?unocc ? 1.356655e-01 ? ?3.691674e+00 > ? ? ? ?Energy of MO: ? 1331 ? ?unocc ? 1.357448e-01 ? ?3.693834e+00 > ? ? ? ?Energy of MO: ? 1332 ? ?unocc ? 1.357954e-01 ? ?3.695211e+00 > ? ? ? ?Energy of MO: ? 1333 ? ?unocc ? 1.358165e-01 ? ?3.695785e+00 > ? ? ? ?Energy of MO: ? 1334 ? ?unocc ? 1.359212e-01 ? ?3.698634e+00 > ? ? ? ?Energy of MO: ? 1335 ? ?unocc ? 1.359509e-01 ? ?3.699442e+00 > ? ? ? ?Energy of MO: ? 1336 ? ?unocc ? 1.361942e-01 ? ?3.706062e+00 > ? ? ? ?Energy of MO: ? 1337 ? ?unocc ? 1.365336e-01 ? ?3.715298e+00 > ? ? ? ?Energy of MO: ? 1338 ? ?unocc ? 1.367669e-01 ? ?3.721647e+00 > ? ? ? ?Energy of MO: ? 1339 ? ?unocc ? 1.370425e-01 ? ?3.729146e+00 > ? ? ? ?Energy of MO: ? 1340 ? ?unocc ? 1.370616e-01 ? ?3.729665e+00 > ? ? ? ?Energy of MO: ? 1341 ? ?unocc ? 1.371977e-01 ? ?3.733370e+00 > ? ? ? ?Energy of MO: ? 1342 ? ?unocc ? 1.373626e-01 ? ?3.737857e+00 > ? ? ? ?Energy of MO: ? 1343 ? ?unocc ? 1.375744e-01 ? ?3.743619e+00 > ? ? ? ?Energy of MO: ? 1344 ? ?unocc ? 1.376331e-01 ? ?3.745218e+00 > ? ? ? ?Energy of MO: ? 1345 ? ?unocc ? 1.378111e-01 ? ?3.750062e+00 > ? ? ? ?Energy of MO: ? 1346 ? ?unocc ? 1.380027e-01 ? ?3.755274e+00 > ? ? ? ?Energy of MO: ? 1347 ? ?unocc ? 1.381671e-01 ? ?3.759749e+00 > ? ? ? ?Energy of MO: ? 1348 ? ?unocc ? 1.383733e-01 ? ?3.765360e+00 > ? ? ? ?Energy of MO: ? 1349 ? ?unocc ? 1.384174e-01 ? ?3.766559e+00 > ? ? ? ?Energy of MO: ? 1350 ? ?unocc ? 1.384333e-01 ? ?3.766992e+00 > ? ? ? ?Energy of MO: ? 1351 ? ?unocc ? 1.387606e-01 ? ?3.775898e+00 > ? ? ? ?Energy of MO: ? 1352 ? ?unocc ? 1.388475e-01 ? ?3.778262e+00 > ? ? ? ?Energy of MO: ? 1353 ? ?unocc ? 1.390019e-01 ? ?3.782465e+00 > ? ? ? ?Energy of MO: ? 1354 ? ?unocc ? 1.390664e-01 ? ?3.784219e+00 > ? ? ? ?Energy of MO: ? 1355 ? ?unocc ? 1.391433e-01 ? ?3.786311e+00 > ? ? ? ?Energy of MO: ? 1356 ? ?unocc ? 1.392303e-01 ? ?3.788681e+00 > ? ? ? ?Energy of MO: ? 1357 ? ?unocc ? 1.393423e-01 ? ?3.791728e+00 > ? ? ? ?Energy of MO: ? 1358 ? ?unocc ? 1.394365e-01 ? ?3.794291e+00 > ? ? ? ?Energy of MO: ? 1359 ? ?unocc ? 1.394805e-01 ? ?3.795488e+00 > ? ? ? ?Energy of MO: ? 1360 ? ?unocc ? 1.396401e-01 ? ?3.799831e+00 > ? ? ? ?Energy of MO: ? 1361 ? ?unocc ? 1.397162e-01 ? ?3.801902e+00 > ? ? ? ?Energy of MO: ? 1362 ? ?unocc ? 1.398778e-01 ? ?3.806299e+00 > ? ? ? ?Energy of MO: ? 1363 ? ?unocc ? 1.399919e-01 ? ?3.809404e+00 > ? ? ? ?Energy of MO: ? 1364 ? ?unocc ? 1.402373e-01 ? ?3.816081e+00 > ? ? ? ?Energy of MO: ? 1365 ? ?unocc ? 1.404745e-01 ? ?3.822535e+00 > ? ? ? ?Energy of MO: ? 1366 ? ?unocc ? 1.405352e-01 ? ?3.824189e+00 > ? ? ? ?Energy of MO: ? 1367 ? ?unocc ? 1.407588e-01 ? ?3.830272e+00 > ? ? ? ?Energy of MO: ? 1368 ? ?unocc ? 1.409756e-01 ? ?3.836173e+00 > ? ? ? ?Energy of MO: ? 1369 ? ?unocc ? 1.410008e-01 ? ?3.836858e+00 > ? ? ? ?Energy of MO: ? 1370 ? ?unocc ? 1.411388e-01 ? ?3.840613e+00 > ? ? ? ?Energy of MO: ? 1371 ? ?unocc ? 1.411766e-01 ? ?3.841643e+00 > ? ? ? ?Energy of MO: ? 1372 ? ?unocc ? 1.412995e-01 ? ?3.844985e+00 > ? ? ? ?Energy of MO: ? 1373 ? ?unocc ? 1.413508e-01 ? ?3.846381e+00 > ? ? ? ?Energy of MO: ? 1374 ? ?unocc ? 1.414296e-01 ? ?3.848526e+00 > ? ? ? ?Energy of MO: ? 1375 ? ?unocc ? 1.414578e-01 ? ?3.849293e+00 > ? ? ? ?Energy of MO: ? 1376 ? ?unocc ? 1.416729e-01 ? ?3.855148e+00 > ? ? ? ?Energy of MO: ? 1377 ? ?unocc ? 1.417434e-01 ? ?3.857064e+00 > ? ? ? ?Energy of MO: ? 1378 ? ?unocc ? 1.418069e-01 ? ?3.858793e+00 > ? ? ? ?Energy of MO: ? 1379 ? ?unocc ? 1.418346e-01 ? ?3.859548e+00 > ? ? ? ?Energy of MO: ? 1380 ? ?unocc ? 1.419157e-01 ? ?3.861755e+00 > ? ? ? ?Energy of MO: ? 1381 ? ?unocc ? 1.420370e-01 ? ?3.865056e+00 > ? ? ? ?Energy of MO: ? 1382 ? ?unocc ? 1.422693e-01 ? ?3.871376e+00 > ? ? ? ?Energy of MO: ? 1383 ? ?unocc ? 1.423870e-01 ? ?3.874580e+00 > ? ? ? ?Energy of MO: ? 1384 ? ?unocc ? 1.424602e-01 ? ?3.876572e+00 > ? ? ? ?Energy of MO: ? 1385 ? ?unocc ? 1.424751e-01 ? ?3.876976e+00 > ? ? ? ?Energy of MO: ? 1386 ? ?unocc ? 1.425002e-01 ? ?3.877659e+00 > ? ? ? ?Energy of MO: ? 1387 ? ?unocc ? 1.426365e-01 ? ?3.881368e+00 > ? ? ? ?Energy of MO: ? 1388 ? ?unocc ? 1.430850e-01 ? ?3.893572e+00 > ? ? ? ?Energy of MO: ? 1389 ? ?unocc ? 1.431176e-01 ? ?3.894460e+00 > ? ? ? ?Energy of MO: ? 1390 ? ?unocc ? 1.432060e-01 ? ?3.896866e+00 > ? ? ? ?Energy of MO: ? 1391 ? ?unocc ? 1.432523e-01 ? ?3.898124e+00 > ? ? ? ?Energy of MO: ? 1392 ? ?unocc ? 1.433565e-01 ? ?3.900959e+00 > ? ? ? ?Energy of MO: ? 1393 ? ?unocc ? 1.434469e-01 ? ?3.903420e+00 > ? ? ? ?Energy of MO: ? 1394 ? ?unocc ? 1.435804e-01 ? ?3.907053e+00 > ? ? ? ?Energy of MO: ? 1395 ? ?unocc ? 1.439503e-01 ? ?3.917118e+00 > ? ? ? ?Energy of MO: ? 1396 ? ?unocc ? 1.439899e-01 ? ?3.918197e+00 > ? ? ? ?Energy of MO: ? 1397 ? ?unocc ? 1.440786e-01 ? ?3.920610e+00 > ? ? ? ?Energy of MO: ? 1398 ? ?unocc ? 1.441624e-01 ? ?3.922890e+00 > ? ? ? ?Energy of MO: ? 1399 ? ?unocc ? 1.442649e-01 ? ?3.925680e+00 > ? ? ? ?Energy of MO: ? 1400 ? ?unocc ? 1.443706e-01 ? ?3.928555e+00 > ? ? ? ?Energy of MO: ? 1401 ? ?unocc ? 1.445660e-01 ? ?3.933872e+00 > ? ? ? ?Energy of MO: ? 1402 ? ?unocc ? 1.447432e-01 ? ?3.938694e+00 > ? ? ? ?Energy of MO: ? 1403 ? ?unocc ? 1.448049e-01 ? ?3.940373e+00 > ? ? ? ?Energy of MO: ? 1404 ? ?unocc ? 1.449297e-01 ? ?3.943770e+00 > ? ? ? ?Energy of MO: ? 1405 ? ?unocc ? 1.451032e-01 ? ?3.948492e+00 > ? ? ? ?Energy of MO: ? 1406 ? ?unocc ? 1.452582e-01 ? ?3.952708e+00 > ? ? ? ?Energy of MO: ? 1407 ? ?unocc ? 1.454491e-01 ? ?3.957903e+00 > ? ? ? ?Energy of MO: ? 1408 ? ?unocc ? 1.454920e-01 ? ?3.959070e+00 > ? ? ? ?Energy of MO: ? 1409 ? ?unocc ? 1.455762e-01 ? ?3.961362e+00 > ? ? ? ?Energy of MO: ? 1410 ? ?unocc ? 1.456009e-01 ? ?3.962034e+00 > ? ? ? ?Energy of MO: ? 1411 ? ?unocc ? 1.457679e-01 ? ?3.966578e+00 > ? ? ? ?Energy of MO: ? 1412 ? ?unocc ? 1.461932e-01 ? ?3.978150e+00 > ? ? ? ?Energy of MO: ? 1413 ? ?unocc ? 1.463838e-01 ? ?3.983339e+00 > ? ? ? ?Energy of MO: ? 1414 ? ?unocc ? 1.464087e-01 ? ?3.984017e+00 > ? ? ? ?Energy of MO: ? 1415 ? ?unocc ? 1.465682e-01 ? ?3.988355e+00 > ? ? ? ?Energy of MO: ? 1416 ? ?unocc ? 1.466508e-01 ? ?3.990603e+00 > ? ? ? ?Energy of MO: ? 1417 ? ?unocc ? 1.466566e-01 ? ?3.990761e+00 > ? ? ? ?Energy of MO: ? 1418 ? ?unocc ? 1.466766e-01 ? ?3.991305e+00 > ? ? ? ?Energy of MO: ? 1419 ? ?unocc ? 1.467111e-01 ? ?3.992245e+00 > ? ? ? ?Energy of MO: ? 1420 ? ?unocc ? 1.467714e-01 ? ?3.993886e+00 > ? ? ? ?Energy of MO: ? 1421 ? ?unocc ? 1.473202e-01 ? ?4.008818e+00 > ? ? ? ?Energy of MO: ? 1422 ? ?unocc ? 1.474771e-01 ? ?4.013087e+00 > ? ? ? ?Energy of MO: ? 1423 ? ?unocc ? 1.475221e-01 ? ?4.014312e+00 > ? ? ? ?Energy of MO: ? 1424 ? ?unocc ? 1.479006e-01 ? ?4.024612e+00 > ? ? ? ?Energy of MO: ? 1425 ? ?unocc ? 1.481856e-01 ? ?4.032366e+00 > ? ? ? ?Energy of MO: ? 1426 ? ?unocc ? 1.482426e-01 ? ?4.033917e+00 > ? ? ? ?Energy of MO: ? 1427 ? ?unocc ? 1.482539e-01 ? ?4.034225e+00 > ? ? ? ?Energy of MO: ? 1428 ? ?unocc ? 1.487531e-01 ? ?4.047811e+00 > ? ? ? ?Energy of MO: ? 1429 ? ?unocc ? 1.490321e-01 ? ?4.055402e+00 > ? ? ? ?Energy of MO: ? 1430 ? ?unocc ? 1.491420e-01 ? ?4.058394e+00 > ? ? ? ?Energy of MO: ? 1431 ? ?unocc ? 1.492021e-01 ? ?4.060027e+00 > ? ? ? ?Energy of MO: ? 1432 ? ?unocc ? 1.494104e-01 ? ?4.065697e+00 > ? ? ? ?Energy of MO: ? 1433 ? ?unocc ? 1.494429e-01 ? ?4.066582e+00 > ? ? ? ?Energy of MO: ? 1434 ? ?unocc ? 1.494593e-01 ? ?4.067026e+00 > ? ? ? ?Energy of MO: ? 1435 ? ?unocc ? 1.496905e-01 ? ?4.073318e+00 > ? ? ? ?Energy of MO: ? 1436 ? ?unocc ? 1.497268e-01 ? ?4.074306e+00 > ? ? ? ?Energy of MO: ? 1437 ? ?unocc ? 1.497946e-01 ? ?4.076152e+00 > ? ? ? ?Energy of MO: ? 1438 ? ?unocc ? 1.499856e-01 ? ?4.081349e+00 > ? ? ? ?Energy of MO: ? 1439 ? ?unocc ? 1.499947e-01 ? ?4.081596e+00 > ? ? ? ?Energy of MO: ? 1440 ? ?unocc ? 1.502148e-01 ? ?4.087586e+00 > ? ? ? ?Energy of MO: ? 1441 ? ?unocc ? 1.503349e-01 ? ?4.090853e+00 > ? ? ? ?Energy of MO: ? 1442 ? ?unocc ? 1.504364e-01 ? ?4.093615e+00 > ? ? ? ?Energy of MO: ? 1443 ? ?unocc ? 1.504868e-01 ? ?4.094988e+00 > ? ? ? ?Energy of MO: ? 1444 ? ?unocc ? 1.506211e-01 ? ?4.098641e+00 > ? ? ? ?Energy of MO: ? 1445 ? ?unocc ? 1.506383e-01 ? ?4.099109e+00 > ? ? ? ?Energy of MO: ? 1446 ? ?unocc ? 1.508828e-01 ? ?4.105762e+00 > ? ? ? ?Energy of MO: ? 1447 ? ?unocc ? 1.511256e-01 ? ?4.112369e+00 > ? ? ? ?Energy of MO: ? 1448 ? ?unocc ? 1.512751e-01 ? ?4.116438e+00 > ? ? ? ?Energy of MO: ? 1449 ? ?unocc ? 1.514068e-01 ? ?4.120021e+00 > ? ? ? ?Energy of MO: ? 1450 ? ?unocc ? 1.515883e-01 ? ?4.124959e+00 > ? ? ? ?Energy of MO: ? 1451 ? ?unocc ? 1.517213e-01 ? ?4.128579e+00 > ? ? ? ?Energy of MO: ? 1452 ? ?unocc ? 1.527999e-01 ? ?4.157931e+00 > ? ? ? ?Energy of MO: ? 1453 ? ?unocc ? 1.529748e-01 ? ?4.162689e+00 > ? ? ? ?Energy of MO: ? 1454 ? ?unocc ? 1.531974e-01 ? ?4.168747e+00 > ? ? ? ?Energy of MO: ? 1455 ? ?unocc ? 1.534980e-01 ? ?4.176928e+00 > ? ? ? ?Energy of MO: ? 1456 ? ?unocc ? 1.536023e-01 ? ?4.179764e+00 > ? ? ? ?Energy of MO: ? 1457 ? ?unocc ? 1.538137e-01 ? ?4.185518e+00 > ? ? ? ?Energy of MO: ? 1458 ? ?unocc ? 1.538478e-01 ? ?4.186445e+00 > ? ? ? ?Energy of MO: ? 1459 ? ?unocc ? 1.540497e-01 ? ?4.191940e+00 > ? ? ? ?Energy of MO: ? 1460 ? ?unocc ? 1.546015e-01 ? ?4.206955e+00 > ? ? ? ?Energy of MO: ? 1461 ? ?unocc ? 1.547044e-01 ? ?4.209755e+00 > ? ? ? ?Energy of MO: ? 1462 ? ?unocc ? 1.548525e-01 ? ?4.213784e+00 > ? ? ? ?Energy of MO: ? 1463 ? ?unocc ? 1.552090e-01 ? ?4.223487e+00 > ? ? ? ?Energy of MO: ? 1464 ? ?unocc ? 1.554399e-01 ? ?4.229768e+00 > ? ? ? ?Energy of MO: ? 1465 ? ?unocc ? 1.554908e-01 ? ?4.231155e+00 > ? ? ? ?Energy of MO: ? 1466 ? ?unocc ? 1.558391e-01 ? ?4.240632e+00 > ? ? ? ?Energy of MO: ? 1467 ? ?unocc ? 1.560255e-01 ? ?4.245705e+00 > ? ? ? ?Energy of MO: ? 1468 ? ?unocc ? 1.563887e-01 ? ?4.255586e+00 > ? ? ? ?Energy of MO: ? 1469 ? ?unocc ? 1.567557e-01 ? ?4.265573e+00 > ? ? ? ?Energy of MO: ? 1470 ? ?unocc ? 1.569997e-01 ? ?4.272213e+00 > ? ? ? ?Energy of MO: ? 1471 ? ?unocc ? 1.570376e-01 ? ?4.273246e+00 > ? ? ? ?Energy of MO: ? 1472 ? ?unocc ? 1.572142e-01 ? ?4.278051e+00 > ? ? ? ?Energy of MO: ? 1473 ? ?unocc ? 1.575194e-01 ? ?4.286356e+00 > ? ? ? ?Energy of MO: ? 1474 ? ?unocc ? 1.576095e-01 ? ?4.288808e+00 > ? ? ? ?Energy of MO: ? 1475 ? ?unocc ? 1.576657e-01 ? ?4.290335e+00 > ? ? ? ?Energy of MO: ? 1476 ? ?unocc ? 1.581266e-01 ? ?4.302879e+00 > ? ? ? ?Energy of MO: ? 1477 ? ?unocc ? 1.584761e-01 ? ?4.312388e+00 > ? ? ? ?Energy of MO: ? 1478 ? ?unocc ? 1.588358e-01 ? ?4.322177e+00 > ? ? ? ?Energy of MO: ? 1479 ? ?unocc ? 1.592309e-01 ? ?4.332929e+00 > ? ? ? ?Energy of MO: ? 1480 ? ?unocc ? 1.593631e-01 ? ?4.336525e+00 > ? ? ? ?Energy of MO: ? 1481 ? ?unocc ? 1.595036e-01 ? ?4.340349e+00 > ? ? ? ?Energy of MO: ? 1482 ? ?unocc ? 1.597377e-01 ? ?4.346718e+00 > ? ? ? ?Energy of MO: ? 1483 ? ?unocc ? 1.599176e-01 ? ?4.351613e+00 > ? ? ? ?Energy of MO: ? 1484 ? ?unocc ? 1.599727e-01 ? ?4.353114e+00 > ? ? ? ?Energy of MO: ? 1485 ? ?unocc ? 1.605731e-01 ? ?4.369451e+00 > ? ? ? ?Energy of MO: ? 1486 ? ?unocc ? 1.609970e-01 ? ?4.380985e+00 > ? ? ? ?Energy of MO: ? 1487 ? ?unocc ? 1.610528e-01 ? ?4.382504e+00 > ? ? ? ?Energy of MO: ? 1488 ? ?unocc ? 1.611993e-01 ? ?4.386492e+00 > ? ? ? ?Energy of MO: ? 1489 ? ?unocc ? 1.612907e-01 ? ?4.388979e+00 > ? ? ? ?Energy of MO: ? 1490 ? ?unocc ? 1.614134e-01 ? ?4.392317e+00 > ? ? ? ?Energy of MO: ? 1491 ? ?unocc ? 1.614644e-01 ? ?4.393704e+00 > ? ? ? ?Energy of MO: ? 1492 ? ?unocc ? 1.615398e-01 ? ?4.395757e+00 > ? ? ? ?Energy of MO: ? 1493 ? ?unocc ? 1.617514e-01 ? ?4.401515e+00 > ? ? ? ?Energy of MO: ? 1494 ? ?unocc ? 1.621457e-01 ? ?4.412244e+00 > ? ? ? ?Energy of MO: ? 1495 ? ?unocc ? 1.622424e-01 ? ?4.414875e+00 > ? ? ? ?Energy of MO: ? 1496 ? ?unocc ? 1.625001e-01 ? ?4.421889e+00 > ? ? ? ?Energy of MO: ? 1497 ? ?unocc ? 1.625941e-01 ? ?4.424446e+00 > ? ? ? ?Energy of MO: ? 1498 ? ?unocc ? 1.629923e-01 ? ?4.435283e+00 > ? ? ? ?Energy of MO: ? 1499 ? ?unocc ? 1.631838e-01 ? ?4.440493e+00 > ? ? ? ?Energy of MO: ? 1500 ? ?unocc ? 1.633844e-01 ? ?4.445950e+00 > ? ? ? ?Energy of MO: ? 1501 ? ?unocc ? 1.636857e-01 ? ?4.454151e+00 > ? ? ? ?Energy of MO: ? 1502 ? ?unocc ? 1.638404e-01 ? ?4.458360e+00 > ? ? ? ?Energy of MO: ? 1503 ? ?unocc ? 1.639598e-01 ? ?4.461608e+00 > ? ? ? ?Energy of MO: ? 1504 ? ?unocc ? 1.639863e-01 ? ?4.462330e+00 > ? ? ? ?Energy of MO: ? 1505 ? ?unocc ? 1.644971e-01 ? ?4.476229e+00 > ? ? ? ?Energy of MO: ? 1506 ? ?unocc ? 1.647594e-01 ? ?4.483366e+00 > ? ? ? ?Energy of MO: ? 1507 ? ?unocc ? 1.648821e-01 ? ?4.486705e+00 > ? ? ? ?Energy of MO: ? 1508 ? ?unocc ? 1.652583e-01 ? ?4.496942e+00 > ? ? ? ?Energy of MO: ? 1509 ? ?unocc ? 1.658511e-01 ? ?4.513073e+00 > ? ? ? ?Energy of MO: ? 1510 ? ?unocc ? 1.660988e-01 ? ?4.519814e+00 > ? ? ? ?Energy of MO: ? 1511 ? ?unocc ? 1.661522e-01 ? ?4.521268e+00 > ? ? ? ?Energy of MO: ? 1512 ? ?unocc ? 1.663684e-01 ? ?4.527150e+00 > ? ? ? ?Energy of MO: ? 1513 ? ?unocc ? 1.666638e-01 ? ?4.535188e+00 > ? ? ? ?Energy of MO: ? 1514 ? ?unocc ? 1.667068e-01 ? ?4.536359e+00 > ? ? ? ?Energy of MO: ? 1515 ? ?unocc ? 1.668042e-01 ? ?4.539009e+00 > ? ? ? ?Energy of MO: ? 1516 ? ?unocc ? 1.669619e-01 ? ?4.543301e+00 > ? ? ? ?Energy of MO: ? 1517 ? ?unocc ? 1.673006e-01 ? ?4.552518e+00 > ? ? ? ?Energy of MO: ? 1518 ? ?unocc ? 1.674661e-01 ? ?4.557020e+00 > ? ? ? ?Energy of MO: ? 1519 ? ?unocc ? 1.676145e-01 ? ?4.561060e+00 > ? ? ? ?Energy of MO: ? 1520 ? ?unocc ? 1.678581e-01 ? ?4.567688e+00 > ? ? ? ?Energy of MO: ? 1521 ? ?unocc ? 1.680365e-01 ? ?4.572542e+00 > ? ? ? ?Energy of MO: ? 1522 ? ?unocc ? 1.680800e-01 ? ?4.573727e+00 > ? ? ? ?Energy of MO: ? 1523 ? ?unocc ? 1.682738e-01 ? ?4.579000e+00 > ? ? ? ?Energy of MO: ? 1524 ? ?unocc ? 1.685405e-01 ? ?4.586256e+00 > ? ? ? ?Energy of MO: ? 1525 ? ?unocc ? 1.685968e-01 ? ?4.587788e+00 > ? ? ? ?Energy of MO: ? 1526 ? ?unocc ? 1.689004e-01 ? ?4.596050e+00 > ? ? ? ?Energy of MO: ? 1527 ? ?unocc ? 1.695857e-01 ? ?4.614698e+00 > ? ? ? ?Energy of MO: ? 1528 ? ?unocc ? 1.697536e-01 ? ?4.619267e+00 > ? ? ? ?Energy of MO: ? 1529 ? ?unocc ? 1.697687e-01 ? ?4.619679e+00 > ? ? ? ?Energy of MO: ? 1530 ? ?unocc ? 1.698104e-01 ? ?4.620813e+00 > ? ? ? ?Energy of MO: ? 1531 ? ?unocc ? 1.704334e-01 ? ?4.637766e+00 > ? ? ? ?Energy of MO: ? 1532 ? ?unocc ? 1.708478e-01 ? ?4.649043e+00 > ? ? ? ?Energy of MO: ? 1533 ? ?unocc ? 1.710631e-01 ? ?4.654902e+00 > ? ? ? ?Energy of MO: ? 1534 ? ?unocc ? 1.713426e-01 ? ?4.662506e+00 > ? ? ? ?Energy of MO: ? 1535 ? ?unocc ? 1.713927e-01 ? ?4.663871e+00 > ? ? ? ?Energy of MO: ? 1536 ? ?unocc ? 1.715415e-01 ? ?4.667920e+00 > ? ? ? ?Energy of MO: ? 1537 ? ?unocc ? 1.717224e-01 ? ?4.672842e+00 > ? ? ? ?Energy of MO: ? 1538 ? ?unocc ? 1.719016e-01 ? ?4.677719e+00 > ? ? ? ?Energy of MO: ? 1539 ? ?unocc ? 1.720709e-01 ? ?4.682326e+00 > ? ? ? ?Energy of MO: ? 1540 ? ?unocc ? 1.724352e-01 ? ?4.692239e+00 > ? ? ? ?Energy of MO: ? 1541 ? ?unocc ? 1.735088e-01 ? ?4.721453e+00 > ? ? ? ?Energy of MO: ? 1542 ? ?unocc ? 1.736544e-01 ? ?4.725415e+00 > ? ? ? ?Energy of MO: ? 1543 ? ?unocc ? 1.737511e-01 ? ?4.728047e+00 > ? ? ? ?Energy of MO: ? 1544 ? ?unocc ? 1.739084e-01 ? ?4.732325e+00 > ? ? ? ?Energy of MO: ? 1545 ? ?unocc ? 1.741335e-01 ? ?4.738452e+00 > ? ? ? ?Energy of MO: ? 1546 ? ?unocc ? 1.744092e-01 ? ?4.745955e+00 > ? ? ? ?Energy of MO: ? 1547 ? ?unocc ? 1.744893e-01 ? ?4.748135e+00 > ? ? ? ?Energy of MO: ? 1548 ? ?unocc ? 1.746073e-01 ? ?4.751344e+00 > ? ? ? ?Energy of MO: ? 1549 ? ?unocc ? 1.750619e-01 ? ?4.763714e+00 > ? ? ? ?Energy of MO: ? 1550 ? ?unocc ? 1.754821e-01 ? ?4.775148e+00 > ? ? ? ?Energy of MO: ? 1551 ? ?unocc ? 1.756057e-01 ? ?4.778514e+00 > ? ? ? ?Energy of MO: ? 1552 ? ?unocc ? 1.758454e-01 ? ?4.785035e+00 > ? ? ? ?Energy of MO: ? 1553 ? ?unocc ? 1.758562e-01 ? ?4.785328e+00 > ? ? ? ?Energy of MO: ? 1554 ? ?unocc ? 1.764381e-01 ? ?4.801164e+00 > ? ? ? ?Energy of MO: ? 1555 ? ?unocc ? 1.765758e-01 ? ?4.804910e+00 > ? ? ? ?Energy of MO: ? 1556 ? ?unocc ? 1.766901e-01 ? ?4.808021e+00 > ? ? ? ?Energy of MO: ? 1557 ? ?unocc ? 1.768156e-01 ? ?4.811436e+00 > ? ? ? ?Energy of MO: ? 1558 ? ?unocc ? 1.770343e-01 ? ?4.817386e+00 > ? ? ? ?Energy of MO: ? 1559 ? ?unocc ? 1.777326e-01 ? ?4.836389e+00 > ? ? ? ?Energy of MO: ? 1560 ? ?unocc ? 1.784016e-01 ? ?4.854593e+00 > ? ? ? ?Energy of MO: ? 1561 ? ?unocc ? 1.788719e-01 ? ?4.867392e+00 > ? ? ? ?Energy of MO: ? 1562 ? ?unocc ? 1.790286e-01 ? ?4.871654e+00 > ? ? ? ?Energy of MO: ? 1563 ? ?unocc ? 1.790662e-01 ? ?4.872679e+00 > ? ? ? ?Energy of MO: ? 1564 ? ?unocc ? 1.793596e-01 ? ?4.880662e+00 > ? ? ? ?Energy of MO: ? 1565 ? ?unocc ? 1.795107e-01 ? ?4.884775e+00 > ? ? ? ?Energy of MO: ? 1566 ? ?unocc ? 1.803917e-01 ? ?4.908748e+00 > ? ? ? ?Energy of MO: ? 1567 ? ?unocc ? 1.807802e-01 ? ?4.919318e+00 > ? ? ? ?Energy of MO: ? 1568 ? ?unocc ? 1.810464e-01 ? ?4.926561e+00 > ? ? ? ?Energy of MO: ? 1569 ? ?unocc ? 1.819836e-01 ? ?4.952065e+00 > ? ? ? ?Energy of MO: ? 1570 ? ?unocc ? 1.821049e-01 ? ?4.955365e+00 > ? ? ? ?Energy of MO: ? 1571 ? ?unocc ? 1.824093e-01 ? ?4.963649e+00 > ? ? ? ?Energy of MO: ? 1572 ? ?unocc ? 1.830784e-01 ? ?4.981857e+00 > ? ? ? ?Energy of MO: ? 1573 ? ?unocc ? 1.833640e-01 ? ?4.989629e+00 > ? ? ? ?Energy of MO: ? 1574 ? ?unocc ? 1.835795e-01 ? ?4.995492e+00 > ? ? ? ?Energy of MO: ? 1575 ? ?unocc ? 1.836024e-01 ? ?4.996116e+00 > ? ? ? ?Energy of MO: ? 1576 ? ?unocc ? 1.837395e-01 ? ?4.999847e+00 > ? ? ? ?Energy of MO: ? 1577 ? ?unocc ? 1.841642e-01 ? ?5.011404e+00 > ? ? ? ?Energy of MO: ? 1578 ? ?unocc ? 1.845636e-01 ? ?5.022270e+00 > ? ? ? ?Energy of MO: ? 1579 ? ?unocc ? 1.857535e-01 ? ?5.054652e+00 > ? ? ? ?Energy of MO: ? 1580 ? ?unocc ? 1.860112e-01 ? ?5.061663e+00 > ? ? ? ?Energy of MO: ? 1581 ? ?unocc ? 1.860923e-01 ? ?5.063870e+00 > ? ? ? ?Energy of MO: ? 1582 ? ?unocc ? 1.865196e-01 ? ?5.075498e+00 > ? ? ? ?Energy of MO: ? 1583 ? ?unocc ? 1.866801e-01 ? ?5.079863e+00 > ? ? ? ?Energy of MO: ? 1584 ? ?unocc ? 1.868925e-01 ? ?5.085644e+00 > ? ? ? ?Energy of MO: ? 1585 ? ?unocc ? 1.869433e-01 ? ?5.087027e+00 > ? ? ? ?Energy of MO: ? 1586 ? ?unocc ? 1.875597e-01 ? ?5.103801e+00 > ? ? ? ?Energy of MO: ? 1587 ? ?unocc ? 1.878627e-01 ? ?5.112044e+00 > ? ? ? ?Energy of MO: ? 1588 ? ?unocc ? 1.879890e-01 ? ?5.115483e+00 > ? ? ? ?Energy of MO: ? 1589 ? ?unocc ? 1.882032e-01 ? ?5.121311e+00 > ? ? ? ?Energy of MO: ? 1590 ? ?unocc ? 1.888301e-01 ? ?5.138369e+00 > ? ? ? ?Energy of MO: ? 1591 ? ?unocc ? 1.893442e-01 ? ?5.152359e+00 > ? ? ? ?Energy of MO: ? 1592 ? ?unocc ? 1.897155e-01 ? ?5.162463e+00 > ? ? ? ?Energy of MO: ? 1593 ? ?unocc ? 1.898619e-01 ? ?5.166447e+00 > ? ? ? ?Energy of MO: ? 1594 ? ?unocc ? 1.898695e-01 ? ?5.166653e+00 > ? ? ? ?Energy of MO: ? 1595 ? ?unocc ? 1.898983e-01 ? ?5.167438e+00 > ? ? ? ?Energy of MO: ? 1596 ? ?unocc ? 1.902381e-01 ? ?5.176684e+00 > ? ? ? ?Energy of MO: ? 1597 ? ?unocc ? 1.907067e-01 ? ?5.189434e+00 > ? ? ? ?Energy of MO: ? 1598 ? ?unocc ? 1.910027e-01 ? ?5.197491e+00 > ? ? ? ?Energy of MO: ? 1599 ? ?unocc ? 1.913599e-01 ? ?5.207210e+00 > ? ? ? ?Energy of MO: ? 1600 ? ?unocc ? 1.915200e-01 ? ?5.211565e+00 > ? ? ? ?Energy of MO: ? 1601 ? ?unocc ? 1.915671e-01 ? ?5.212849e+00 > ? ? ? ?Energy of MO: ? 1602 ? ?unocc ? 1.916034e-01 ? ?5.213835e+00 > ? ? ? ?Energy of MO: ? 1603 ? ?unocc ? 1.927025e-01 ? ?5.243743e+00 > ? ? ? ?Energy of MO: ? 1604 ? ?unocc ? 1.929194e-01 ? ?5.249646e+00 > ? ? ? ?Energy of MO: ? 1605 ? ?unocc ? 1.929662e-01 ? ?5.250920e+00 > ? ? ? ?Energy of MO: ? 1606 ? ?unocc ? 1.930468e-01 ? ?5.253113e+00 > ? ? ? ?Energy of MO: ? 1607 ? ?unocc ? 1.933264e-01 ? ?5.260722e+00 > ? ? ? ?Energy of MO: ? 1608 ? ?unocc ? 1.933940e-01 ? ?5.262561e+00 > ? ? ? ?Energy of MO: ? 1609 ? ?unocc ? 1.933981e-01 ? ?5.262672e+00 > ? ? ? ?Energy of MO: ? 1610 ? ?unocc ? 1.939482e-01 ? ?5.277640e+00 > ? ? ? ?Energy of MO: ? 1611 ? ?unocc ? 1.940836e-01 ? ?5.281326e+00 > ? ? ? ?Energy of MO: ? 1612 ? ?unocc ? 1.946180e-01 ? ?5.295868e+00 > ? ? ? ?Energy of MO: ? 1613 ? ?unocc ? 1.946919e-01 ? ?5.297880e+00 > ? ? ? ?Energy of MO: ? 1614 ? ?unocc ? 1.950523e-01 ? ?5.307684e+00 > ? ? ? ?Energy of MO: ? 1615 ? ?unocc ? 1.951310e-01 ? ?5.309827e+00 > ? ? ? ?Energy of MO: ? 1616 ? ?unocc ? 1.951641e-01 ? ?5.310728e+00 > ? ? ? ?Energy of MO: ? 1617 ? ?unocc ? 1.954466e-01 ? ?5.318416e+00 > ? ? ? ?Energy of MO: ? 1618 ? ?unocc ? 1.956334e-01 ? ?5.323499e+00 > ? ? ? ?Energy of MO: ? 1619 ? ?unocc ? 1.959844e-01 ? ?5.333049e+00 > ? ? ? ?Energy of MO: ? 1620 ? ?unocc ? 1.959973e-01 ? ?5.333400e+00 > ? ? ? ?Energy of MO: ? 1621 ? ?unocc ? 1.963847e-01 ? ?5.343942e+00 > ? ? ? ?Energy of MO: ? 1622 ? ?unocc ? 1.971807e-01 ? ?5.365603e+00 > ? ? ? ?Energy of MO: ? 1623 ? ?unocc ? 1.972793e-01 ? ?5.368286e+00 > ? ? ? ?Energy of MO: ? 1624 ? ?unocc ? 1.977203e-01 ? ?5.380285e+00 > ? ? ? ?Energy of MO: ? 1625 ? ?unocc ? 1.977872e-01 ? ?5.382108e+00 > ? ? ? ?Energy of MO: ? 1626 ? ?unocc ? 1.985771e-01 ? ?5.403601e+00 > ? ? ? ?Energy of MO: ? 1627 ? ?unocc ? 1.985981e-01 ? ?5.404172e+00 > ? ? ? ?Energy of MO: ? 1628 ? ?unocc ? 1.986696e-01 ? ?5.406118e+00 > ? ? ? ?Energy of MO: ? 1629 ? ?unocc ? 1.988076e-01 ? ?5.409874e+00 > ? ? ? ?Energy of MO: ? 1630 ? ?unocc ? 1.993102e-01 ? ?5.423549e+00 > ? ? ? ?Energy of MO: ? 1631 ? ?unocc ? 1.994793e-01 ? ?5.428153e+00 > ? ? ? ?Energy of MO: ? 1632 ? ?unocc ? 1.996401e-01 ? ?5.432526e+00 > ? ? ? ?Energy of MO: ? 1633 ? ?unocc ? 1.997721e-01 ? ?5.436118e+00 > ? ? ? ?Energy of MO: ? 1634 ? ?unocc ? 2.001622e-01 ? ?5.446734e+00 > ? ? ? ?Energy of MO: ? 1635 ? ?unocc ? 2.001758e-01 ? ?5.447105e+00 > ? ? ? ?Energy of MO: ? 1636 ? ?unocc ? 2.003263e-01 ? ?5.451199e+00 > ? ? ? ?Energy of MO: ? 1637 ? ?unocc ? 2.004689e-01 ? ?5.455079e+00 > ? ? ? ?Energy of MO: ? 1638 ? ?unocc ? 2.006588e-01 ? ?5.460247e+00 > ? ? ? ?Energy of MO: ? 1639 ? ?unocc ? 2.009913e-01 ? ?5.469296e+00 > ? ? ? ?Energy of MO: ? 1640 ? ?unocc ? 2.017263e-01 ? ?5.489297e+00 > ? ? ? ?Energy of MO: ? 1641 ? ?unocc ? 2.017512e-01 ? ?5.489973e+00 > ? ? ? ?Energy of MO: ? 1642 ? ?unocc ? 2.018790e-01 ? ?5.493452e+00 > ? ? ? ?Energy of MO: ? 1643 ? ?unocc ? 2.019694e-01 ? ?5.495910e+00 > ? ? ? ?Energy of MO: ? 1644 ? ?unocc ? 2.022688e-01 ? ?5.504058e+00 > ? ? ? ?Energy of MO: ? 1645 ? ?unocc ? 2.022900e-01 ? ?5.504636e+00 > ? ? ? ?Energy of MO: ? 1646 ? ?unocc ? 2.024062e-01 ? ?5.507798e+00 > ? ? ? ?Energy of MO: ? 1647 ? ?unocc ? 2.024590e-01 ? ?5.509233e+00 > ? ? ? ?Energy of MO: ? 1648 ? ?unocc ? 2.025339e-01 ? ?5.511272e+00 > ? ? ? ?Energy of MO: ? 1649 ? ?unocc ? 2.026025e-01 ? ?5.513140e+00 > ? ? ? ?Energy of MO: ? 1650 ? ?unocc ? 2.027661e-01 ? ?5.517591e+00 > ? ? ? ?Energy of MO: ? 1651 ? ?unocc ? 2.032726e-01 ? ?5.531372e+00 > ? ? ? ?Energy of MO: ? 1652 ? ?unocc ? 2.035465e-01 ? ?5.538826e+00 > ? ? ? ?Energy of MO: ? 1653 ? ?unocc ? 2.036860e-01 ? ?5.542622e+00 > ? ? ? ?Energy of MO: ? 1654 ? ?unocc ? 2.046241e-01 ? ?5.568149e+00 > ? ? ? ?Energy of MO: ? 1655 ? ?unocc ? 2.046972e-01 ? ?5.570139e+00 > ? ? ? ?Energy of MO: ? 1656 ? ?unocc ? 2.047559e-01 ? ?5.571738e+00 > ? ? ? ?Energy of MO: ? 1657 ? ?unocc ? 2.047709e-01 ? ?5.572144e+00 > ? ? ? ?Energy of MO: ? 1658 ? ?unocc ? 2.050047e-01 ? ?5.578507e+00 > ? ? ? ?Energy of MO: ? 1659 ? ?unocc ? 2.051588e-01 ? ?5.582699e+00 > ? ? ? ?Energy of MO: ? 1660 ? ?unocc ? 2.056949e-01 ? ?5.597287e+00 > ? ? ? ?Energy of MO: ? 1661 ? ?unocc ? 2.057883e-01 ? ?5.599829e+00 > ? ? ? ?Energy of MO: ? 1662 ? ?unocc ? 2.073812e-01 ? ?5.643176e+00 > ? ? ? ?Energy of MO: ? 1663 ? ?unocc ? 2.074216e-01 ? ?5.644275e+00 > ? ? ? ?Energy of MO: ? 1664 ? ?unocc ? 2.075651e-01 ? ?5.648178e+00 > ? ? ? ?Energy of MO: ? 1665 ? ?unocc ? 2.076617e-01 ? ?5.650808e+00 > ? ? ? ?Energy of MO: ? 1666 ? ?unocc ? 2.087361e-01 ? ?5.680043e+00 > ? ? ? ?Energy of MO: ? 1667 ? ?unocc ? 2.087743e-01 ? ?5.681085e+00 > ? ? ? ?Energy of MO: ? 1668 ? ?unocc ? 2.089269e-01 ? ?5.685235e+00 > ? ? ? ?Energy of MO: ? 1669 ? ?unocc ? 2.089716e-01 ? ?5.686452e+00 > ? ? ? ?Energy of MO: ? 1670 ? ?unocc ? 2.091358e-01 ? ?5.690922e+00 > ? ? ? ?Energy of MO: ? 1671 ? ?unocc ? 2.092190e-01 ? ?5.693185e+00 > ? ? ? ?Energy of MO: ? 1672 ? ?unocc ? 2.109829e-01 ? ?5.741182e+00 > ? ? ? ?Energy of MO: ? 1673 ? ?unocc ? 2.110307e-01 ? ?5.742482e+00 > ? ? ? ?Energy of MO: ? 1674 ? ?unocc ? 2.110675e-01 ? ?5.743484e+00 > ? ? ? ?Energy of MO: ? 1675 ? ?unocc ? 2.111456e-01 ? ?5.745609e+00 > ? ? ? ?Energy of MO: ? 1676 ? ?unocc ? 2.113236e-01 ? ?5.750454e+00 > ? ? ? ?Energy of MO: ? 1677 ? ?unocc ? 2.114434e-01 ? ?5.753713e+00 > ? ? ? ?Energy of MO: ? 1678 ? ?unocc ? 2.116932e-01 ? ?5.760512e+00 > ? ? ? ?Energy of MO: ? 1679 ? ?unocc ? 2.118395e-01 ? ?5.764491e+00 > ? ? ? ?Energy of MO: ? 1680 ? ?unocc ? 2.124786e-01 ? ?5.781884e+00 > ? ? ? ?Energy of MO: ? 1681 ? ?unocc ? 2.125313e-01 ? ?5.783318e+00 > ? ? ? ?Energy of MO: ? 1682 ? ?unocc ? 2.134187e-01 ? ?5.807465e+00 > ? ? ? ?Energy of MO: ? 1683 ? ?unocc ? 2.134366e-01 ? ?5.807953e+00 > ? ? ? ?Energy of MO: ? 1684 ? ?unocc ? 2.142762e-01 ? ?5.830800e+00 > ? ? ? ?Energy of MO: ? 1685 ? ?unocc ? 2.143515e-01 ? ?5.832849e+00 > ? ? ? ?Energy of MO: ? 1686 ? ?unocc ? 2.154630e-01 ? ?5.863093e+00 > ? ? ? ?Energy of MO: ? 1687 ? ?unocc ? 2.154911e-01 ? ?5.863858e+00 > ? ? ? ?Energy of MO: ? 1688 ? ?unocc ? 2.156758e-01 ? ?5.868885e+00 > ? ? ? ?Energy of MO: ? 1689 ? ?unocc ? 2.157033e-01 ? ?5.869632e+00 > ? ? ? ?Energy of MO: ? 1690 ? ?unocc ? 2.158154e-01 ? ?5.872683e+00 > ? ? ? ?Energy of MO: ? 1691 ? ?unocc ? 2.158419e-01 ? ?5.873404e+00 > ? ? ? ?Energy of MO: ? 1692 ? ?unocc ? 2.168179e-01 ? ?5.899962e+00 > ? ? ? ?Energy of MO: ? 1693 ? ?unocc ? 2.169036e-01 ? ?5.902294e+00 > ? ? ? ?Energy of MO: ? 1694 ? ?unocc ? 2.181680e-01 ? ?5.936702e+00 > ? ? ? ?Energy of MO: ? 1695 ? ?unocc ? 2.182616e-01 ? ?5.939248e+00 > ? ? ? ?Energy of MO: ? 1696 ? ?unocc ? 2.185776e-01 ? ?5.947848e+00 > ? ? ? ?Energy of MO: ? 1697 ? ?unocc ? 2.187263e-01 ? ?5.951893e+00 > ? ? ? ?Energy of MO: ? 1698 ? ?unocc ? 2.199663e-01 ? ?5.985635e+00 > ? ? ? ?Energy of MO: ? 1699 ? ?unocc ? 2.200457e-01 ? ?5.987796e+00 > ? ? ? ?Energy of MO: ? 1700 ? ?unocc ? 2.205880e-01 ? ?6.002554e+00 > ? ? ? ?Energy of MO: ? 1701 ? ?unocc ? 2.206683e-01 ? ?6.004739e+00 > ? ? ? ?Energy of MO: ? 1702 ? ?unocc ? 2.207815e-01 ? ?6.007818e+00 > ? ? ? ?Energy of MO: ? 1703 ? ?unocc ? 2.208689e-01 ? ?6.010196e+00 > ? ? ? ?Energy of MO: ? 1704 ? ?unocc ? 2.223171e-01 ? ?6.049605e+00 > ? ? ? ?Energy of MO: ? 1705 ? ?unocc ? 2.223844e-01 ? ?6.051435e+00 > ? ? ? ?Energy of MO: ? 1706 ? ?unocc ? 2.224137e-01 ? ?6.052232e+00 > ? ? ? ?Energy of MO: ? 1707 ? ?unocc ? 2.224673e-01 ? ?6.053693e+00 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Electronic energy(SCF): -1.862969e+03 ? -5.069438e+04 > ? ? ? ?Note that this electronic energy includs core-repulsions and vdW correction. > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Core repulsion energy: ?7.421382e+04 ? ?2.019477e+06 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Empirical van der Waals correction: ? ? -1.088436e+00 ? -2.961809e+01 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ?magnitude[a.u.] ?| ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Total Dipole moment(SCF): ? ? ? 2.262176e+02 ? ?1.012547e+00 ? ?-2.965586e-02 ? 2.262198e+02 ? ? ? ? ? ?5.749878e+02 ? ?2.573638e+00 ? ?-7.537769e-02 ? 5.749936e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Electronic Dipole moment(SCF): ?4.286861e+02 ? ?2.353237e+00 ? ?-3.068663e-02 ? 4.286925e+02 ? ? ? ? ? ?1.089612e+03 ? ?5.981334e+00 ? ?-7.799764e-02 ? 1.089628e+03 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Core Dipole moment: ? ? ? ? ? ? -2.024685e+02 ? -1.340691e+00 ? 1.030766e-03 ? ?2.024730e+02 ? ? ? ? ? ?-5.146237e+02 ? -3.407697e+00 ? 2.619946e-03 ? ?5.146350e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > ? ? ? ?Mulliken charge: ? ? ? ?0 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.197233e-02 > ? ? ? ?Mulliken charge: ? ? ? ?1 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.079305e-02 > ? ? ? ?Mulliken charge: ? ? ? ?2 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.449679e-02 > ? ? ? ?Mulliken charge: ? ? ? ?3 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.490522e-02 > ? ? ? ?Mulliken charge: ? ? ? ?4 ? ? ? C ? ? ? 4.000000e+00 ? ?-2.696238e-03 > ? ? ? ?Mulliken charge: ? ? ? ?5 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.369053e-02 > ? ? ? ?Mulliken charge: ? ? ? ?6 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.071633e-02 > ? ? ? ?Mulliken charge: ? ? ? ?7 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.451872e-02 > ? ? ? ?Mulliken charge: ? ? ? ?8 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.342409e-02 > ? ? ? ?Mulliken charge: ? ? ? ?9 ? ? ? C ? ? ? 4.000000e+00 ? ?-5.262345e-03 > ? ? ? ?Mulliken charge: ? ? ? ?10 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.354000e-02 > ? ? ? ?Mulliken charge: ? ? ? ?11 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.783737e-03 > ? ? ? ?Mulliken charge: ? ? ? ?12 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.151607e-03 > ? ? ? ?Mulliken charge: ? ? ? ?13 ? ? ?C ? ? ? 4.000000e+00 ? ?2.966645e-04 > ? ? ? ?Mulliken charge: ? ? ? ?14 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.942393e-03 > ? ? ? ?Mulliken charge: ? ? ? ?15 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.102529e-02 > ? ? ? ?Mulliken charge: ? ? ? ?16 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.441802e-02 > ? ? ? ?Mulliken charge: ? ? ? ?17 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.297974e-02 > ? ? ? ?Mulliken charge: ? ? ? ?18 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.883576e-03 > ? ? ? ?Mulliken charge: ? ? ? ?19 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.296541e-02 > ? ? ? ?Mulliken charge: ? ? ? ?20 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.770214e-03 > ? ? ? ?Mulliken charge: ? ? ? ?21 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.369560e-03 > ? ? ? ?Mulliken charge: ? ? ? ?22 ? ? ?C ? ? ? 4.000000e+00 ? ?5.129920e-04 > ? ? ? ?Mulliken charge: ? ? ? ?23 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.305053e-03 > ? ? ? ?Mulliken charge: ? ? ? ?24 ? ? ?C ? ? ? 4.000000e+00 ? ?5.511786e-03 > ? ? ? ?Mulliken charge: ? ? ? ?25 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.002514e-03 > ? ? ? ?Mulliken charge: ? ? ? ?26 ? ? ?C ? ? ? 4.000000e+00 ? ?2.918118e-03 > ? ? ? ?Mulliken charge: ? ? ? ?27 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.971193e-03 > ? ? ? ?Mulliken charge: ? ? ? ?28 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.351571e-02 > ? ? ? ?Mulliken charge: ? ? ? ?29 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.323387e-02 > ? ? ? ?Mulliken charge: ? ? ? ?30 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.421572e-02 > ? ? ? ?Mulliken charge: ? ? ? ?31 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.463157e-03 > ? ? ? ?Mulliken charge: ? ? ? ?32 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.446826e-02 > ? ? ? ?Mulliken charge: ? ? ? ?33 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.186265e-03 > ? ? ? ?Mulliken charge: ? ? ? ?34 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.781206e-03 > ? ? ? ?Mulliken charge: ? ? ? ?35 ? ? ?C ? ? ? 4.000000e+00 ? ?2.365183e-04 > ? ? ? ?Mulliken charge: ? ? ? ?36 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.968804e-03 > ? ? ? ?Mulliken charge: ? ? ? ?37 ? ? ?C ? ? ? 4.000000e+00 ? ?4.761858e-03 > ? ? ? ?Mulliken charge: ? ? ? ?38 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.960565e-03 > ? ? ? ?Mulliken charge: ? ? ? ?39 ? ? ?C ? ? ? 4.000000e+00 ? ?1.705345e-03 > ? ? ? ?Mulliken charge: ? ? ? ?40 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.536261e-03 > ? ? ? ?Mulliken charge: ? ? ? ?41 ? ? ?C ? ? ? 4.000000e+00 ? ?9.518366e-04 > ? ? ? ?Mulliken charge: ? ? ? ?42 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.200819e-03 > ? ? ? ?Mulliken charge: ? ? ? ?43 ? ? ?C ? ? ? 4.000000e+00 ? ?2.932858e-03 > ? ? ? ?Mulliken charge: ? ? ? ?44 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.766004e-03 > ? ? ? ?Mulliken charge: ? ? ? ?45 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.499487e-02 > ? ? ? ?Mulliken charge: ? ? ? ?46 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.605988e-02 > ? ? ? ?Mulliken charge: ? ? ? ?47 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.250884e-02 > ? ? ? ?Mulliken charge: ? ? ? ?48 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.656997e-03 > ? ? ? ?Mulliken charge: ? ? ? ?49 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.461529e-02 > ? ? ? ?Mulliken charge: ? ? ? ?50 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.096144e-03 > ? ? ? ?Mulliken charge: ? ? ? ?51 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.012480e-03 > ? ? ? ?Mulliken charge: ? ? ? ?52 ? ? ?C ? ? ? 4.000000e+00 ? ?2.160564e-04 > ? ? ? ?Mulliken charge: ? ? ? ?53 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.304360e-03 > ? ? ? ?Mulliken charge: ? ? ? ?54 ? ? ?C ? ? ? 4.000000e+00 ? ?6.677948e-03 > ? ? ? ?Mulliken charge: ? ? ? ?55 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.653576e-03 > ? ? ? ?Mulliken charge: ? ? ? ?56 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.702584e-04 > ? ? ? ?Mulliken charge: ? ? ? ?57 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.885709e-03 > ? ? ? ?Mulliken charge: ? ? ? ?58 ? ? ?C ? ? ? 4.000000e+00 ? ?6.885105e-04 > ? ? ? ?Mulliken charge: ? ? ? ?59 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.006433e-03 > ? ? ? ?Mulliken charge: ? ? ? ?60 ? ? ?C ? ? ? 4.000000e+00 ? ?2.737703e-03 > ? ? ? ?Mulliken charge: ? ? ? ?61 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.983447e-03 > ? ? ? ?Mulliken charge: ? ? ? ?62 ? ? ?C ? ? ? 4.000000e+00 ? ?2.071572e-03 > ? ? ? ?Mulliken charge: ? ? ? ?63 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.322322e-03 > ? ? ? ?Mulliken charge: ? ? ? ?64 ? ? ?C ? ? ? 4.000000e+00 ? ?9.763863e-04 > ? ? ? ?Mulliken charge: ? ? ? ?65 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.609544e-03 > ? ? ? ?Mulliken charge: ? ? ? ?66 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.176821e-03 > ? ? ? ?Mulliken charge: ? ? ? ?67 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.302539e-03 > ? ? ? ?Mulliken charge: ? ? ? ?68 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.999735e-03 > ? ? ? ?Mulliken charge: ? ? ? ?69 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.421567e-03 > ? ? ? ?Mulliken charge: ? ? ? ?70 ? ? ?C ? ? ? 4.000000e+00 ? ?3.712439e-03 > ? ? ? ?Mulliken charge: ? ? ? ?71 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.263453e-03 > ? ? ? ?Mulliken charge: ? ? ? ?72 ? ? ?C ? ? ? 4.000000e+00 ? ?4.636956e-03 > ? ? ? ?Mulliken charge: ? ? ? ?73 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.332200e-03 > ? ? ? ?Mulliken charge: ? ? ? ?74 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.212067e-03 > ? ? ? ?Mulliken charge: ? ? ? ?75 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.093821e-03 > ? ? ? ?Mulliken charge: ? ? ? ?76 ? ? ?C ? ? ? 4.000000e+00 ? ?7.185757e-03 > ? ? ? ?Mulliken charge: ? ? ? ?77 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.615838e-03 > ? ? ? ?Mulliken charge: ? ? ? ?78 ? ? ?C ? ? ? 4.000000e+00 ? ?6.159007e-04 > ? ? ? ?Mulliken charge: ? ? ? ?79 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.390240e-03 > ? ? ? ?Mulliken charge: ? ? ? ?80 ? ? ?C ? ? ? 4.000000e+00 ? ?9.789096e-04 > ? ? ? ?Mulliken charge: ? ? ? ?81 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.588723e-03 > ? ? ? ?Mulliken charge: ? ? ? ?82 ? ? ?C ? ? ? 4.000000e+00 ? ?4.611605e-04 > ? ? ? ?Mulliken charge: ? ? ? ?83 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.588013e-03 > ? ? ? ?Mulliken charge: ? ? ? ?84 ? ? ?C ? ? ? 4.000000e+00 ? ?1.459268e-03 > ? ? ? ?Mulliken charge: ? ? ? ?85 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.907793e-03 > ? ? ? ?Mulliken charge: ? ? ? ?86 ? ? ?C ? ? ? 4.000000e+00 ? ?1.445413e-03 > ? ? ? ?Mulliken charge: ? ? ? ?87 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.948585e-03 > ? ? ? ?Mulliken charge: ? ? ? ?88 ? ? ?C ? ? ? 4.000000e+00 ? ?5.147961e-03 > ? ? ? ?Mulliken charge: ? ? ? ?89 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.892268e-03 > ? ? ? ?Mulliken charge: ? ? ? ?90 ? ? ?C ? ? ? 4.000000e+00 ? ?4.542016e-03 > ? ? ? ?Mulliken charge: ? ? ? ?91 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.249388e-03 > ? ? ? ?Mulliken charge: ? ? ? ?92 ? ? ?C ? ? ? 4.000000e+00 ? ?9.256973e-04 > ? ? ? ?Mulliken charge: ? ? ? ?93 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.776471e-03 > ? ? ? ?Mulliken charge: ? ? ? ?94 ? ? ?C ? ? ? 4.000000e+00 ? ?1.400360e-03 > ? ? ? ?Mulliken charge: ? ? ? ?95 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.743658e-03 > ? ? ? ?Mulliken charge: ? ? ? ?96 ? ? ?C ? ? ? 4.000000e+00 ? ?3.898033e-03 > ? ? ? ?Mulliken charge: ? ? ? ?97 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.033299e-03 > ? ? ? ?Mulliken charge: ? ? ? ?98 ? ? ?C ? ? ? 4.000000e+00 ? ?4.147011e-03 > ? ? ? ?Mulliken charge: ? ? ? ?99 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.501502e-03 > ? ? ? ?Mulliken charge: ? ? ? ?100 ? ? C ? ? ? 4.000000e+00 ? ?2.872732e-03 > ? ? ? ?Mulliken charge: ? ? ? ?101 ? ? C ? ? ? 4.000000e+00 ? ?3.071293e-03 > ? ? ? ?Mulliken charge: ? ? ? ?102 ? ? C ? ? ? 4.000000e+00 ? ?-1.563967e-03 > ? ? ? ?Mulliken charge: ? ? ? ?103 ? ? C ? ? ? 4.000000e+00 ? ?-3.535788e-03 > ? ? ? ?Mulliken charge: ? ? ? ?104 ? ? C ? ? ? 4.000000e+00 ? ?5.970097e-04 > ? ? ? ?Mulliken charge: ? ? ? ?105 ? ? C ? ? ? 4.000000e+00 ? ?-2.453413e-03 > ? ? ? ?Mulliken charge: ? ? ? ?106 ? ? C ? ? ? 4.000000e+00 ? ?2.240783e-04 > ? ? ? ?Mulliken charge: ? ? ? ?107 ? ? C ? ? ? 4.000000e+00 ? ?-1.816877e-03 > ? ? ? ?Mulliken charge: ? ? ? ?108 ? ? C ? ? ? 4.000000e+00 ? ?4.631401e-04 > ? ? ? ?Mulliken charge: ? ? ? ?109 ? ? C ? ? ? 4.000000e+00 ? ?-1.154211e-03 > ? ? ? ?Mulliken charge: ? ? ? ?110 ? ? C ? ? ? 4.000000e+00 ? ?1.101093e-03 > ? ? ? ?Mulliken charge: ? ? ? ?111 ? ? C ? ? ? 4.000000e+00 ? ?-3.598687e-03 > ? ? ? ?Mulliken charge: ? ? ? ?112 ? ? C ? ? ? 4.000000e+00 ? ?2.705179e-03 > ? ? ? ?Mulliken charge: ? ? ? ?113 ? ? C ? ? ? 4.000000e+00 ? ?-2.691916e-03 > ? ? ? ?Mulliken charge: ? ? ? ?114 ? ? C ? ? ? 4.000000e+00 ? ?2.542138e-03 > ? ? ? ?Mulliken charge: ? ? ? ?115 ? ? C ? ? ? 4.000000e+00 ? ?-3.103758e-03 > ? ? ? ?Mulliken charge: ? ? ? ?116 ? ? C ? ? ? 4.000000e+00 ? ?2.366515e-04 > ? ? ? ?Mulliken charge: ? ? ? ?117 ? ? C ? ? ? 4.000000e+00 ? ?-4.706466e-03 > ? ? ? ?Mulliken charge: ? ? ? ?118 ? ? C ? ? ? 4.000000e+00 ? ?1.870658e-04 > ? ? ? ?Mulliken charge: ? ? ? ?119 ? ? C ? ? ? 4.000000e+00 ? ?-1.253041e-03 > ? ? ? ?Mulliken charge: ? ? ? ?120 ? ? C ? ? ? 4.000000e+00 ? ?8.690915e-03 > ? ? ? ?Mulliken charge: ? ? ? ?121 ? ? C ? ? ? 4.000000e+00 ? ?-2.998263e-03 > ? ? ? ?Mulliken charge: ? ? ? ?122 ? ? C ? ? ? 4.000000e+00 ? ?2.872916e-03 > ? ? ? ?Mulliken charge: ? ? ? ?123 ? ? C ? ? ? 4.000000e+00 ? ?-5.114312e-04 > ? ? ? ?Mulliken charge: ? ? ? ?124 ? ? C ? ? ? 4.000000e+00 ? ?-1.185200e-03 > ? ? ? ?Mulliken charge: ? ? ? ?125 ? ? C ? ? ? 4.000000e+00 ? ?9.010511e-04 > ? ? ? ?Mulliken charge: ? ? ? ?126 ? ? C ? ? ? 4.000000e+00 ? ?2.150104e-04 > ? ? ? ?Mulliken charge: ? ? ? ?127 ? ? C ? ? ? 4.000000e+00 ? ?-2.261928e-03 > ? ? ? ?Mulliken charge: ? ? ? ?128 ? ? C ? ? ? 4.000000e+00 ? ?-6.328716e-04 > ? ? ? ?Mulliken charge: ? ? ? ?129 ? ? C ? ? ? 4.000000e+00 ? ?-1.305410e-03 > ? ? ? ?Mulliken charge: ? ? ? ?130 ? ? C ? ? ? 4.000000e+00 ? ?-1.850959e-04 > ? ? ? ?Mulliken charge: ? ? ? ?131 ? ? C ? ? ? 4.000000e+00 ? ?-7.645310e-04 > ? ? ? ?Mulliken charge: ? ? ? ?132 ? ? C ? ? ? 4.000000e+00 ? ?2.504559e-03 > ? ? ? ?Mulliken charge: ? ? ? ?133 ? ? C ? ? ? 4.000000e+00 ? ?-3.322533e-03 > ? ? ? ?Mulliken charge: ? ? ? ?134 ? ? C ? ? ? 4.000000e+00 ? ?1.004252e-03 > ? ? ? ?Mulliken charge: ? ? ? ?135 ? ? C ? ? ? 4.000000e+00 ? ?-2.775188e-03 > ? ? ? ?Mulliken charge: ? ? ? ?136 ? ? C ? ? ? 4.000000e+00 ? ?1.123258e-03 > ? ? ? ?Mulliken charge: ? ? ? ?137 ? ? C ? ? ? 4.000000e+00 ? ?-2.032351e-03 > ? ? ? ?Mulliken charge: ? ? ? ?138 ? ? C ? ? ? 4.000000e+00 ? ?1.218920e-03 > ? ? ? ?Mulliken charge: ? ? ? ?139 ? ? C ? ? ? 4.000000e+00 ? ?-2.475537e-03 > ? ? ? ?Mulliken charge: ? ? ? ?140 ? ? C ? ? ? 4.000000e+00 ? ?3.499661e-04 > ? ? ? ?Mulliken charge: ? ? ? ?141 ? ? C ? ? ? 4.000000e+00 ? ?-3.152643e-03 > ? ? ? ?Mulliken charge: ? ? ? ?142 ? ? C ? ? ? 4.000000e+00 ? ?7.950368e-05 > ? ? ? ?Mulliken charge: ? ? ? ?143 ? ? C ? ? ? 4.000000e+00 ? ?-3.271215e-03 > ? ? ? ?Mulliken charge: ? ? ? ?144 ? ? C ? ? ? 4.000000e+00 ? ?3.336146e-03 > ? ? ? ?Mulliken charge: ? ? ? ?145 ? ? C ? ? ? 4.000000e+00 ? ?3.688754e-03 > ? ? ? ?Mulliken charge: ? ? ? ?146 ? ? C ? ? ? 4.000000e+00 ? ?8.276537e-04 > ? ? ? ?Mulliken charge: ? ? ? ?147 ? ? C ? ? ? 4.000000e+00 ? ?4.158335e-03 > ? ? ? ?Mulliken charge: ? ? ? ?148 ? ? C ? ? ? 4.000000e+00 ? ?-1.277326e-03 > ? ? ? ?Mulliken charge: ? ? ? ?149 ? ? C ? ? ? 4.000000e+00 ? ?-9.054547e-04 > ? ? ? ?Mulliken charge: ? ? ? ?150 ? ? C ? ? ? 4.000000e+00 ? ?-1.923567e-03 > ? ? ? ?Mulliken charge: ? ? ? ?151 ? ? C ? ? ? 4.000000e+00 ? ?-1.176825e-03 > ? ? ? ?Mulliken charge: ? ? ? ?152 ? ? C ? ? ? 4.000000e+00 ? ?-1.229566e-03 > ? ? ? ?Mulliken charge: ? ? ? ?153 ? ? C ? ? ? 4.000000e+00 ? ?-9.263757e-04 > ? ? ? ?Mulliken charge: ? ? ? ?154 ? ? C ? ? ? 4.000000e+00 ? ?1.479086e-03 > ? ? ? ?Mulliken charge: ? ? ? ?155 ? ? C ? ? ? 4.000000e+00 ? ?-1.861084e-03 > ? ? ? ?Mulliken charge: ? ? ? ?156 ? ? C ? ? ? 4.000000e+00 ? ?1.518334e-03 > ? ? ? ?Mulliken charge: ? ? ? ?157 ? ? C ? ? ? 4.000000e+00 ? ?-1.898435e-03 > ? ? ? ?Mulliken charge: ? ? ? ?158 ? ? C ? ? ? 4.000000e+00 ? ?6.980937e-04 > ? ? ? ?Mulliken charge: ? ? ? ?159 ? ? C ? ? ? 4.000000e+00 ? ?-2.007707e-03 > ? ? ? ?Mulliken charge: ? ? ? ?160 ? ? C ? ? ? 4.000000e+00 ? ?4.874563e-04 > ? ? ? ?Mulliken charge: ? ? ? ?161 ? ? C ? ? ? 4.000000e+00 ? ?-1.619261e-03 > ? ? ? ?Mulliken charge: ? ? ? ?162 ? ? C ? ? ? 4.000000e+00 ? ?4.493571e-04 > ? ? ? ?Mulliken charge: ? ? ? ?163 ? ? C ? ? ? 4.000000e+00 ? ?-1.407978e-03 > ? ? ? ?Mulliken charge: ? ? ? ?164 ? ? C ? ? ? 4.000000e+00 ? ?-1.618762e-03 > ? ? ? ?Mulliken charge: ? ? ? ?165 ? ? C ? ? ? 4.000000e+00 ? ?-1.663477e-03 > ? ? ? ?Mulliken charge: ? ? ? ?166 ? ? C ? ? ? 4.000000e+00 ? ?1.712789e-03 > ? ? ? ?Mulliken charge: ? ? ? ?167 ? ? C ? ? ? 4.000000e+00 ? ?-2.129547e-03 > ? ? ? ?Mulliken charge: ? ? ? ?168 ? ? C ? ? ? 4.000000e+00 ? ?-5.018477e-04 > ? ? ? ?Mulliken charge: ? ? ? ?169 ? ? C ? ? ? 4.000000e+00 ? ?2.573310e-03 > ? ? ? ?Mulliken charge: ? ? ? ?170 ? ? C ? ? ? 4.000000e+00 ? ?-1.287032e-03 > ? ? ? ?Mulliken charge: ? ? ? ?171 ? ? C ? ? ? 4.000000e+00 ? ?2.893012e-03 > ? ? ? ?Mulliken charge: ? ? ? ?172 ? ? C ? ? ? 4.000000e+00 ? ?2.909969e-03 > ? ? ? ?Mulliken charge: ? ? ? ?173 ? ? C ? ? ? 4.000000e+00 ? ?-8.579429e-04 > ? ? ? ?Mulliken charge: ? ? ? ?174 ? ? C ? ? ? 4.000000e+00 ? ?-2.745525e-03 > ? ? ? ?Mulliken charge: ? ? ? ?175 ? ? C ? ? ? 4.000000e+00 ? ?-3.727630e-04 > ? ? ? ?Mulliken charge: ? ? ? ?176 ? ? C ? ? ? 4.000000e+00 ? ?6.439843e-04 > ? ? ? ?Mulliken charge: ? ? ? ?177 ? ? C ? ? ? 4.000000e+00 ? ?-1.746516e-03 > ? ? ? ?Mulliken charge: ? ? ? ?178 ? ? C ? ? ? 4.000000e+00 ? ?5.072338e-04 > ? ? ? ?Mulliken charge: ? ? ? ?179 ? ? C ? ? ? 4.000000e+00 ? ?-1.244550e-03 > ? ? ? ?Mulliken charge: ? ? ? ?180 ? ? C ? ? ? 4.000000e+00 ? ?4.857935e-04 > ? ? ? ?Mulliken charge: ? ? ? ?181 ? ? C ? ? ? 4.000000e+00 ? ?-9.494537e-04 > ? ? ? ?Mulliken charge: ? ? ? ?182 ? ? C ? ? ? 4.000000e+00 ? ?9.571984e-05 > ? ? ? ?Mulliken charge: ? ? ? ?183 ? ? C ? ? ? 4.000000e+00 ? ?-9.597466e-04 > ? ? ? ?Mulliken charge: ? ? ? ?184 ? ? C ? ? ? 4.000000e+00 ? ?-3.462700e-04 > ? ? ? ?Mulliken charge: ? ? ? ?185 ? ? C ? ? ? 4.000000e+00 ? ?-7.769731e-04 > ? ? ? ?Mulliken charge: ? ? ? ?186 ? ? C ? ? ? 4.000000e+00 ? ?-7.890799e-04 > ? ? ? ?Mulliken charge: ? ? ? ?187 ? ? C ? ? ? 4.000000e+00 ? ?-5.731040e-04 > ? ? ? ?Mulliken charge: ? ? ? ?188 ? ? C ? ? ? 4.000000e+00 ? ?-2.130083e-03 > ? ? ? ?Mulliken charge: ? ? ? ?189 ? ? C ? ? ? 4.000000e+00 ? ?-2.297669e-03 > ? ? ? ?Mulliken charge: ? ? ? ?190 ? ? C ? ? ? 4.000000e+00 ? ?-2.049568e-04 > ? ? ? ?Mulliken charge: ? ? ? ?191 ? ? C ? ? ? 4.000000e+00 ? ?4.899981e-03 > ? ? ? ?Mulliken charge: ? ? ? ?192 ? ? C ? ? ? 4.000000e+00 ? ?-3.428244e-04 > ? ? ? ?Mulliken charge: ? ? ? ?193 ? ? C ? ? ? 4.000000e+00 ? ?9.393358e-04 > ? ? ? ?Mulliken charge: ? ? ? ?194 ? ? C ? ? ? 4.000000e+00 ? ?1.093671e-03 > ? ? ? ?Mulliken charge: ? ? ? ?195 ? ? C ? ? ? 4.000000e+00 ? ?-3.654952e-04 > ? ? ? ?Mulliken charge: ? ? ? ?196 ? ? C ? ? ? 4.000000e+00 ? ?-2.626839e-03 > ? ? ? ?Mulliken charge: ? ? ? ?197 ? ? C ? ? ? 4.000000e+00 ? ?4.501493e-03 > ? ? ? ?Mulliken charge: ? ? ? ?198 ? ? C ? ? ? 4.000000e+00 ? ?3.688879e-04 > ? ? ? ?Mulliken charge: ? ? ? ?199 ? ? C ? ? ? 4.000000e+00 ? ?3.896931e-03 > ? ? ? ?Mulliken charge: ? ? ? ?200 ? ? C ? ? ? 4.000000e+00 ? ?-1.840943e-03 > ? ? ? ?Mulliken charge: ? ? ? ?201 ? ? C ? ? ? 4.000000e+00 ? ?-1.348940e-02 > ? ? ? ?Mulliken charge: ? ? ? ?202 ? ? C ? ? ? 4.000000e+00 ? ?4.162546e-04 > ? ? ? ?Mulliken charge: ? ? ? ?203 ? ? C ? ? ? 4.000000e+00 ? ?-8.948686e-04 > ? ? ? ?Mulliken charge: ? ? ? ?204 ? ? C ? ? ? 4.000000e+00 ? ?3.261478e-05 > ? ? ? ?Mulliken charge: ? ? ? ?205 ? ? C ? ? ? 4.000000e+00 ? ?-7.823927e-04 > ? ? ? ?Mulliken charge: ? ? ? ?206 ? ? C ? ? ? 4.000000e+00 ? ?-2.229830e-04 > ? ? ? ?Mulliken charge: ? ? ? ?207 ? ? C ? ? ? 4.000000e+00 ? ?-5.569479e-04 > ? ? ? ?Mulliken charge: ? ? ? ?208 ? ? C ? ? ? 4.000000e+00 ? ?-4.515154e-04 > ? ? ? ?Mulliken charge: ? ? ? ?209 ? ? C ? ? ? 4.000000e+00 ? ?-2.102729e-04 > ? ? ? ?Mulliken charge: ? ? ? ?210 ? ? C ? ? ? 4.000000e+00 ? ?-7.605769e-04 > ? ? ? ?Mulliken charge: ? ? ? ?211 ? ? C ? ? ? 4.000000e+00 ? ?4.928077e-05 > ? ? ? ?Mulliken charge: ? ? ? ?212 ? ? C ? ? ? 4.000000e+00 ? ?-1.166177e-03 > ? ? ? ?Mulliken charge: ? ? ? ?213 ? ? C ? ? ? 4.000000e+00 ? ?3.929247e-04 > ? ? ? ?Mulliken charge: ? ? ? ?214 ? ? C ? ? ? 4.000000e+00 ? ?-2.184659e-03 > ? ? ? ?Mulliken charge: ? ? ? ?215 ? ? C ? ? ? 4.000000e+00 ? ?-3.074165e-04 > ? ? ? ?Mulliken charge: ? ? ? ?216 ? ? C ? ? ? 4.000000e+00 ? ?-2.336982e-03 > ? ? ? ?Mulliken charge: ? ? ? ?217 ? ? C ? ? ? 4.000000e+00 ? ?-1.429988e-03 > ? ? ? ?Mulliken charge: ? ? ? ?218 ? ? C ? ? ? 4.000000e+00 ? ?-2.278336e-03 > ? ? ? ?Mulliken charge: ? ? ? ?219 ? ? C ? ? ? 4.000000e+00 ? ?2.601063e-03 > ? ? ? ?Mulliken charge: ? ? ? ?220 ? ? C ? ? ? 4.000000e+00 ? ?3.086359e-03 > ? ? ? ?Mulliken charge: ? ? ? ?221 ? ? C ? ? ? 4.000000e+00 ? ?9.622126e-04 > ? ? ? ?Mulliken charge: ? ? ? ?222 ? ? C ? ? ? 4.000000e+00 ? ?-1.468486e-03 > ? ? ? ?Mulliken charge: ? ? ? ?223 ? ? C ? ? ? 4.000000e+00 ? ?2.165786e-03 > ? ? ? ?Mulliken charge: ? ? ? ?224 ? ? C ? ? ? 4.000000e+00 ? ?-4.688654e-03 > ? ? ? ?Mulliken charge: ? ? ? ?225 ? ? C ? ? ? 4.000000e+00 ? ?-1.502681e-03 > ? ? ? ?Mulliken charge: ? ? ? ?226 ? ? C ? ? ? 4.000000e+00 ? ?-3.240782e-03 > ? ? ? ?Mulliken charge: ? ? ? ?227 ? ? C ? ? ? 4.000000e+00 ? ?3.924377e-03 > ? ? ? ?Mulliken charge: ? ? ? ?228 ? ? C ? ? ? 4.000000e+00 ? ?-6.675166e-03 > ? ? ? ?Mulliken charge: ? ? ? ?229 ? ? C ? ? ? 4.000000e+00 ? ?-5.800327e-03 > ? ? ? ?Mulliken charge: ? ? ? ?230 ? ? C ? ? ? 4.000000e+00 ? ?-3.482197e-02 > ? ? ? ?Mulliken charge: ? ? ? ?231 ? ? C ? ? ? 4.000000e+00 ? ?-3.304563e-04 > ? ? ? ?Mulliken charge: ? ? ? ?232 ? ? C ? ? ? 4.000000e+00 ? ?-4.588012e-04 > ? ? ? ?Mulliken charge: ? ? ? ?233 ? ? C ? ? ? 4.000000e+00 ? ?-6.080359e-04 > ? ? ? ?Mulliken charge: ? ? ? ?234 ? ? C ? ? ? 4.000000e+00 ? ?-1.949990e-04 > ? ? ? ?Mulliken charge: ? ? ? ?235 ? ? C ? ? ? 4.000000e+00 ? ?-7.663543e-04 > ? ? ? ?Mulliken charge: ? ? ? ?236 ? ? C ? ? ? 4.000000e+00 ? ?1.044453e-04 > ? ? ? ?Mulliken charge: ? ? ? ?237 ? ? C ? ? ? 4.000000e+00 ? ?-8.853745e-04 > ? ? ? ?Mulliken charge: ? ? ? ?238 ? ? C ? ? ? 4.000000e+00 ? ?4.067759e-04 > ? ? ? ?Mulliken charge: ? ? ? ?239 ? ? C ? ? ? 4.000000e+00 ? ?-1.330328e-03 > ? ? ? ?Mulliken charge: ? ? ? ?240 ? ? C ? ? ? 4.000000e+00 ? ?3.909935e-04 > ? ? ? ?Mulliken charge: ? ? ? ?241 ? ? C ? ? ? 4.000000e+00 ? ?-1.872017e-03 > ? ? ? ?Mulliken charge: ? ? ? ?242 ? ? C ? ? ? 4.000000e+00 ? ?7.373988e-04 > ? ? ? ?Mulliken charge: ? ? ? ?243 ? ? C ? ? ? 4.000000e+00 ? ?-2.042166e-03 > ? ? ? ?Mulliken charge: ? ? ? ?244 ? ? C ? ? ? 4.000000e+00 ? ?1.425738e-03 > ? ? ? ?Mulliken charge: ? ? ? ?245 ? ? C ? ? ? 4.000000e+00 ? ?-2.695924e-03 > ? ? ? ?Mulliken charge: ? ? ? ?246 ? ? C ? ? ? 4.000000e+00 ? ?-5.112057e-04 > ? ? ? ?Mulliken charge: ? ? ? ?247 ? ? C ? ? ? 4.000000e+00 ? ?-3.045822e-03 > ? ? ? ?Mulliken charge: ? ? ? ?248 ? ? C ? ? ? 4.000000e+00 ? ?1.591022e-03 > ? ? ? ?Mulliken charge: ? ? ? ?249 ? ? C ? ? ? 4.000000e+00 ? ?-3.513909e-03 > ? ? ? ?Mulliken charge: ? ? ? ?250 ? ? C ? ? ? 4.000000e+00 ? ?1.151904e-03 > ? ? ? ?Mulliken charge: ? ? ? ?251 ? ? C ? ? ? 4.000000e+00 ? ?-5.002544e-03 > ? ? ? ?Mulliken charge: ? ? ? ?252 ? ? C ? ? ? 4.000000e+00 ? ?3.391411e-03 > ? ? ? ?Mulliken charge: ? ? ? ?253 ? ? C ? ? ? 4.000000e+00 ? ?-4.251121e-03 > ? ? ? ?Mulliken charge: ? ? ? ?254 ? ? C ? ? ? 4.000000e+00 ? ?-6.562988e-03 > ? ? ? ?Mulliken charge: ? ? ? ?255 ? ? C ? ? ? 4.000000e+00 ? ?-1.192296e-02 > ? ? ? ?Mulliken charge: ? ? ? ?256 ? ? C ? ? ? 4.000000e+00 ? ?-6.651791e-02 > ? ? ? ?Mulliken charge: ? ? ? ?257 ? ? C ? ? ? 4.000000e+00 ? ?-8.489010e-04 > ? ? ? ?Mulliken charge: ? ? ? ?258 ? ? C ? ? ? 4.000000e+00 ? ?9.739041e-05 > ? ? ? ?Mulliken charge: ? ? ? ?259 ? ? C ? ? ? 4.000000e+00 ? ?-9.894228e-04 > ? ? ? ?Mulliken charge: ? ? ? ?260 ? ? C ? ? ? 4.000000e+00 ? ?3.602046e-04 > ? ? ? ?Mulliken charge: ? ? ? ?261 ? ? C ? ? ? 4.000000e+00 ? ?-1.432955e-03 > ? ? ? ?Mulliken charge: ? ? ? ?262 ? ? C ? ? ? 4.000000e+00 ? ?3.175244e-04 > ? ? ? ?Mulliken charge: ? ? ? ?263 ? ? C ? ? ? 4.000000e+00 ? ?-1.736393e-03 > ? ? ? ?Mulliken charge: ? ? ? ?264 ? ? C ? ? ? 4.000000e+00 ? ?8.361517e-04 > ? ? ? ?Mulliken charge: ? ? ? ?265 ? ? C ? ? ? 4.000000e+00 ? ?-1.682932e-03 > ? ? ? ?Mulliken charge: ? ? ? ?266 ? ? C ? ? ? 4.000000e+00 ? ?1.520489e-03 > ? ? ? ?Mulliken charge: ? ? ? ?267 ? ? C ? ? ? 4.000000e+00 ? ?-1.968178e-03 > ? ? ? ?Mulliken charge: ? ? ? ?268 ? ? C ? ? ? 4.000000e+00 ? ?9.630072e-04 > ? ? ? ?Mulliken charge: ? ? ? ?269 ? ? C ? ? ? 4.000000e+00 ? ?-2.955373e-03 > ? ? ? ?Mulliken charge: ? ? ? ?270 ? ? C ? ? ? 4.000000e+00 ? ?9.931863e-04 > ? ? ? ?Mulliken charge: ? ? ? ?271 ? ? C ? ? ? 4.000000e+00 ? ?-3.544226e-03 > ? ? ? ?Mulliken charge: ? ? ? ?272 ? ? C ? ? ? 4.000000e+00 ? ?2.372328e-03 > ? ? ? ?Mulliken charge: ? ? ? ?273 ? ? C ? ? ? 4.000000e+00 ? ?-3.847884e-03 > ? ? ? ?Mulliken charge: ? ? ? ?274 ? ? C ? ? ? 4.000000e+00 ? ?4.957183e-04 > ? ? ? ?Mulliken charge: ? ? ? ?275 ? ? C ? ? ? 4.000000e+00 ? ?-2.793038e-03 > ? ? ? ?Mulliken charge: ? ? ? ?276 ? ? C ? ? ? 4.000000e+00 ? ?3.428972e-03 > ? ? ? ?Mulliken charge: ? ? ? ?277 ? ? C ? ? ? 4.000000e+00 ? ?-1.435356e-02 > ? ? ? ?Mulliken charge: ? ? ? ?278 ? ? C ? ? ? 4.000000e+00 ? ?-6.076146e-03 > ? ? ? ?Mulliken charge: ? ? ? ?279 ? ? C ? ? ? 4.000000e+00 ? ?-9.356036e-02 > ? ? ? ?Mulliken charge: ? ? ? ?280 ? ? C ? ? ? 4.000000e+00 ? ?-1.868551e-03 > ? ? ? ?Mulliken charge: ? ? ? ?281 ? ? C ? ? ? 4.000000e+00 ? ?5.337811e-05 > ? ? ? ?Mulliken charge: ? ? ? ?282 ? ? C ? ? ? 4.000000e+00 ? ?-1.969264e-03 > ? ? ? ?Mulliken charge: ? ? ? ?283 ? ? C ? ? ? 4.000000e+00 ? ?6.946021e-04 > ? ? ? ?Mulliken charge: ? ? ? ?284 ? ? C ? ? ? 4.000000e+00 ? ?-1.532474e-03 > ? ? ? ?Mulliken charge: ? ? ? ?285 ? ? C ? ? ? 4.000000e+00 ? ?1.266332e-03 > ? ? ? ?Mulliken charge: ? ? ? ?286 ? ? C ? ? ? 4.000000e+00 ? ?-1.934842e-03 > ? ? ? ?Mulliken charge: ? ? ? ?287 ? ? C ? ? ? 4.000000e+00 ? ?6.985032e-04 > ? ? ? ?Mulliken charge: ? ? ? ?288 ? ? C ? ? ? 4.000000e+00 ? ?-2.831383e-03 > ? ? ? ?Mulliken charge: ? ? ? ?289 ? ? C ? ? ? 4.000000e+00 ? ?1.146939e-03 > ? ? ? ?Mulliken charge: ? ? ? ?290 ? ? C ? ? ? 4.000000e+00 ? ?-3.025404e-03 > ? ? ? ?Mulliken charge: ? ? ? ?291 ? ? C ? ? ? 4.000000e+00 ? ?2.860923e-03 > ? ? ? ?Mulliken charge: ? ? ? ?292 ? ? C ? ? ? 4.000000e+00 ? ?-2.609946e-03 > ? ? ? ?Mulliken charge: ? ? ? ?293 ? ? C ? ? ? 4.000000e+00 ? ?1.964363e-03 > ? ? ? ?Mulliken charge: ? ? ? ?294 ? ? C ? ? ? 4.000000e+00 ? ?-4.758282e-03 > ? ? ? ?Mulliken charge: ? ? ? ?295 ? ? C ? ? ? 4.000000e+00 ? ?4.873216e-03 > ? ? ? ?Mulliken charge: ? ? ? ?296 ? ? C ? ? ? 4.000000e+00 ? ?-5.055935e-03 > ? ? ? ?Mulliken charge: ? ? ? ?297 ? ? C ? ? ? 4.000000e+00 ? ?-8.151639e-03 > ? ? ? ?Mulliken charge: ? ? ? ?298 ? ? C ? ? ? 4.000000e+00 ? ?-1.369902e-02 > ? ? ? ?Mulliken charge: ? ? ? ?299 ? ? C ? ? ? 4.000000e+00 ? ?-8.313194e-02 > ? ? ? ?Mulliken charge: ? ? ? ?300 ? ? C ? ? ? 4.000000e+00 ? ?2.466486e-03 > ? ? ? ?Mulliken charge: ? ? ? ?301 ? ? C ? ? ? 4.000000e+00 ? ?-2.634578e-03 > ? ? ? ?Mulliken charge: ? ? ? ?302 ? ? C ? ? ? 4.000000e+00 ? ?-4.608384e-05 > ? ? ? ?Mulliken charge: ? ? ? ?303 ? ? C ? ? ? 4.000000e+00 ? ?-2.380705e-03 > ? ? ? ?Mulliken charge: ? ? ? ?304 ? ? C ? ? ? 4.000000e+00 ? ?2.117275e-04 > ? ? ? ?Mulliken charge: ? ? ? ?305 ? ? C ? ? ? 4.000000e+00 ? ?-2.759989e-03 > ? ? ? ?Mulliken charge: ? ? ? ?306 ? ? C ? ? ? 4.000000e+00 ? ?1.258088e-03 > ? ? ? ?Mulliken charge: ? ? ? ?307 ? ? C ? ? ? 4.000000e+00 ? ?-2.664417e-03 > ? ? ? ?Mulliken charge: ? ? ? ?308 ? ? C ? ? ? 4.000000e+00 ? ?2.687525e-03 > ? ? ? ?Mulliken charge: ? ? ? ?309 ? ? C ? ? ? 4.000000e+00 ? ?-2.389909e-03 > ? ? ? ?Mulliken charge: ? ? ? ?310 ? ? C ? ? ? 4.000000e+00 ? ?1.229488e-03 > ? ? ? ?Mulliken charge: ? ? ? ?311 ? ? C ? ? ? 4.000000e+00 ? ?-3.839274e-03 > ? ? ? ?Mulliken charge: ? ? ? ?312 ? ? C ? ? ? 4.000000e+00 ? ?8.033646e-04 > ? ? ? ?Mulliken charge: ? ? ? ?313 ? ? C ? ? ? 4.000000e+00 ? ?-2.163822e-03 > ? ? ? ?Mulliken charge: ? ? ? ?314 ? ? C ? ? ? 4.000000e+00 ? ?1.653105e-03 > ? ? ? ?Mulliken charge: ? ? ? ?315 ? ? C ? ? ? 4.000000e+00 ? ?-1.366922e-02 > ? ? ? ?Mulliken charge: ? ? ? ?316 ? ? C ? ? ? 4.000000e+00 ? ?-5.220625e-03 > ? ? ? ?Mulliken charge: ? ? ? ?317 ? ? C ? ? ? 4.000000e+00 ? ?-9.063508e-02 > ? ? ? ?Mulliken charge: ? ? ? ?318 ? ? C ? ? ? 4.000000e+00 ? ?2.399222e-03 > ? ? ? ?Mulliken charge: ? ? ? ?319 ? ? C ? ? ? 4.000000e+00 ? ?-4.539080e-03 > ? ? ? ?Mulliken charge: ? ? ? ?320 ? ? C ? ? ? 4.000000e+00 ? ?2.970560e-04 > ? ? ? ?Mulliken charge: ? ? ? ?321 ? ? C ? ? ? 4.000000e+00 ? ?-2.925356e-03 > ? ? ? ?Mulliken charge: ? ? ? ?322 ? ? C ? ? ? 4.000000e+00 ? ?2.123619e-03 > ? ? ? ?Mulliken charge: ? ? ? ?323 ? ? C ? ? ? 4.000000e+00 ? ?-2.365153e-03 > ? ? ? ?Mulliken charge: ? ? ? ?324 ? ? C ? ? ? 4.000000e+00 ? ?7.145775e-04 > ? ? ? ?Mulliken charge: ? ? ? ?325 ? ? C ? ? ? 4.000000e+00 ? ?-3.835206e-03 > ? ? ? ?Mulliken charge: ? ? ? ?326 ? ? C ? ? ? 4.000000e+00 ? ?1.004093e-03 > ? ? ? ?Mulliken charge: ? ? ? ?327 ? ? C ? ? ? 4.000000e+00 ? ?-4.156239e-03 > ? ? ? ?Mulliken charge: ? ? ? ?328 ? ? C ? ? ? 4.000000e+00 ? ?4.814846e-03 > ? ? ? ?Mulliken charge: ? ? ? ?329 ? ? C ? ? ? 4.000000e+00 ? ?-4.756627e-03 > ? ? ? ?Mulliken charge: ? ? ? ?330 ? ? C ? ? ? 4.000000e+00 ? ?-8.046160e-03 > ? ? ? ?Mulliken charge: ? ? ? ?331 ? ? C ? ? ? 4.000000e+00 ? ?-1.304312e-02 > ? ? ? ?Mulliken charge: ? ? ? ?332 ? ? C ? ? ? 4.000000e+00 ? ?-8.470098e-02 > ? ? ? ?Mulliken charge: ? ? ? ?333 ? ? C ? ? ? 4.000000e+00 ? ?4.748799e-03 > ? ? ? ?Mulliken charge: ? ? ? ?334 ? ? C ? ? ? 4.000000e+00 ? ?-3.667887e-03 > ? ? ? ?Mulliken charge: ? ? ? ?335 ? ? C ? ? ? 4.000000e+00 ? ?-5.050457e-04 > ? ? ? ?Mulliken charge: ? ? ? ?336 ? ? C ? ? ? 4.000000e+00 ? ?-4.542839e-03 > ? ? ? ?Mulliken charge: ? ? ? ?337 ? ? C ? ? ? 4.000000e+00 ? ?1.593238e-03 > ? ? ? ?Mulliken charge: ? ? ? ?338 ? ? C ? ? ? 4.000000e+00 ? ?-3.913608e-03 > ? ? ? ?Mulliken charge: ? ? ? ?339 ? ? C ? ? ? 4.000000e+00 ? ?4.898709e-03 > ? ? ? ?Mulliken charge: ? ? ? ?340 ? ? C ? ? ? 4.000000e+00 ? ?-1.807707e-03 > ? ? ? ?Mulliken charge: ? ? ? ?341 ? ? C ? ? ? 4.000000e+00 ? ?5.768696e-04 > ? ? ? ?Mulliken charge: ? ? ? ?342 ? ? C ? ? ? 4.000000e+00 ? ?-1.322777e-02 > ? ? ? ?Mulliken charge: ? ? ? ?343 ? ? C ? ? ? 4.000000e+00 ? ?-5.605509e-03 > ? ? ? ?Mulliken charge: ? ? ? ?344 ? ? C ? ? ? 4.000000e+00 ? ?-9.046000e-02 > ? ? ? ?Mulliken charge: ? ? ? ?345 ? ? C ? ? ? 4.000000e+00 ? ?5.457959e-04 > ? ? ? ?Mulliken charge: ? ? ? ?346 ? ? C ? ? ? 4.000000e+00 ? ?-7.099080e-03 > ? ? ? ?Mulliken charge: ? ? ? ?347 ? ? C ? ? ? 4.000000e+00 ? ?4.090589e-03 > ? ? ? ?Mulliken charge: ? ? ? ?348 ? ? C ? ? ? 4.000000e+00 ? ?-2.430118e-03 > ? ? ? ?Mulliken charge: ? ? ? ?349 ? ? C ? ? ? 4.000000e+00 ? ?2.669973e-04 > ? ? ? ?Mulliken charge: ? ? ? ?350 ? ? C ? ? ? 4.000000e+00 ? ?-5.094182e-03 > ? ? ? ?Mulliken charge: ? ? ? ?351 ? ? C ? ? ? 4.000000e+00 ? ?-7.574221e-03 > ? ? ? ?Mulliken charge: ? ? ? ?352 ? ? C ? ? ? 4.000000e+00 ? ?-1.351062e-02 > ? ? ? ?Mulliken charge: ? ? ? ?353 ? ? C ? ? ? 4.000000e+00 ? ?-8.475492e-02 > ? ? ? ?Mulliken charge: ? ? ? ?354 ? ? C ? ? ? 4.000000e+00 ? ?-7.017658e-04 > ? ? ? ?Mulliken charge: ? ? ? ?355 ? ? C ? ? ? 4.000000e+00 ? ?-7.347980e-03 > ? ? ? ?Mulliken charge: ? ? ? ?356 ? ? C ? ? ? 4.000000e+00 ? ?-6.153602e-03 > ? ? ? ?Mulliken charge: ? ? ? ?357 ? ? C ? ? ? 4.000000e+00 ? ?-1.367336e-02 > ? ? ? ?Mulliken charge: ? ? ? ?358 ? ? C ? ? ? 4.000000e+00 ? ?-5.362276e-03 > ? ? ? ?Mulliken charge: ? ? ? ?359 ? ? C ? ? ? 4.000000e+00 ? ?-9.060251e-02 > ? ? ? ?Mulliken charge: ? ? ? ?360 ? ? C ? ? ? 4.000000e+00 ? ?-3.089141e-03 > ? ? ? ?Mulliken charge: ? ? ? ?361 ? ? C ? ? ? 4.000000e+00 ? ?-9.227866e-02 > ? ? ? ?Mulliken charge: ? ? ? ?362 ? ? C ? ? ? 4.000000e+00 ? ?-1.505096e-02 > ? ? ? ?Mulliken charge: ? ? ? ?363 ? ? C ? ? ? 4.000000e+00 ? ?-8.480796e-02 > ? ? ? ?Mulliken charge: ? ? ? ?364 ? ? C ? ? ? 4.000000e+00 ? ?-8.027340e-02 > ? ? ? ?Mulliken charge: ? ? ? ?365 ? ? C ? ? ? 4.000000e+00 ? ?-7.993635e-02 > ? ? ? ?Mulliken charge: ? ? ? ?366 ? ? H ? ? ? 1.000000e+00 ? ?1.154981e-01 > ? ? ? ?Mulliken charge: ? ? ? ?367 ? ? H ? ? ? 1.000000e+00 ? ?1.160592e-01 > ? ? ? ?Mulliken charge: ? ? ? ?368 ? ? H ? ? ? 1.000000e+00 ? ?1.155102e-01 > ? ? ? ?Mulliken charge: ? ? ? ?369 ? ? H ? ? ? 1.000000e+00 ? ?1.158576e-01 > ? ? ? ?Mulliken charge: ? ? ? ?370 ? ? H ? ? ? 1.000000e+00 ? ?1.153539e-01 > ? ? ? ?Mulliken charge: ? ? ? ?371 ? ? H ? ? ? 1.000000e+00 ? ?1.156486e-01 > ? ? ? ?Mulliken charge: ? ? ? ?372 ? ? H ? ? ? 1.000000e+00 ? ?1.152160e-01 > ? ? ? ?Mulliken charge: ? ? ? ?373 ? ? H ? ? ? 1.000000e+00 ? ?1.160439e-01 > ? ? ? ?Mulliken charge: ? ? ? ?374 ? ? H ? ? ? 1.000000e+00 ? ?1.152702e-01 > ? ? ? ?Mulliken charge: ? ? ? ?375 ? ? H ? ? ? 1.000000e+00 ? ?1.165636e-01 > ? ? ? ?Mulliken charge: ? ? ? ?376 ? ? H ? ? ? 1.000000e+00 ? ?1.166451e-01 > ? ? ? ?Mulliken charge: ? ? ? ?377 ? ? H ? ? ? 1.000000e+00 ? ?1.159764e-01 > ? ? ? ?Mulliken charge: ? ? ? ?378 ? ? H ? ? ? 1.000000e+00 ? ?1.152739e-01 > ? ? ? ?Mulliken charge: ? ? ? ?379 ? ? H ? ? ? 1.000000e+00 ? ?1.156309e-01 > ? ? ? ?Mulliken charge: ? ? ? ?380 ? ? H ? ? ? 1.000000e+00 ? ?1.151499e-01 > ? ? ? ?Mulliken charge: ? ? ? ?381 ? ? H ? ? ? 1.000000e+00 ? ?1.158928e-01 > ? ? ? ?Mulliken charge: ? ? ? ?382 ? ? H ? ? ? 1.000000e+00 ? ?1.152997e-01 > ? ? ? ?Mulliken charge: ? ? ? ?383 ? ? H ? ? ? 1.000000e+00 ? ?1.161009e-01 > ? ? ? ?Mulliken charge: ? ? ? ?384 ? ? H ? ? ? 1.000000e+00 ? ?1.154869e-01 > ? ? ? ?Mulliken charge: ? ? ? ?385 ? ? H ? ? ? 1.000000e+00 ? ?1.155419e-01 > ? ? ? ?Mulliken charge: ? ? ? ?386 ? ? H ? ? ? 1.000000e+00 ? ?1.135748e-01 > ? ? ? ?Mulliken charge: ? ? ? ?387 ? ? H ? ? ? 1.000000e+00 ? ?1.136251e-01 > ? ? ? ?Mulliken charge: ? ? ? ?388 ? ? C ? ? ? 4.000000e+00 ? ?-2.038459e-01 > ? ? ? ?Mulliken charge: ? ? ? ?389 ? ? C ? ? ? 4.000000e+00 ? ?-1.192017e-01 > ? ? ? ?Mulliken charge: ? ? ? ?390 ? ? C ? ? ? 4.000000e+00 ? ?-1.156580e-01 > ? ? ? ?Mulliken charge: ? ? ? ?391 ? ? C ? ? ? 4.000000e+00 ? ?-2.084960e-01 > ? ? ? ?Mulliken charge: ? ? ? ?392 ? ? S ? ? ? 6.000000e+00 ? ?3.732156e-01 > ? ? ? ?Mulliken charge: ? ? ? ?393 ? ? H ? ? ? 1.000000e+00 ? ?1.365098e-01 > ? ? ? ?Mulliken charge: ? ? ? ?394 ? ? H ? ? ? 1.000000e+00 ? ?1.368539e-01 > ? ? ? ?Mulliken charge: ? ? ? ?395 ? ? C ? ? ? 4.000000e+00 ? ?-3.245820e-01 > ? ? ? ?Mulliken charge: ? ? ? ?396 ? ? C ? ? ? 4.000000e+00 ? ?-1.178404e-01 > ? ? ? ?Mulliken charge: ? ? ? ?397 ? ? C ? ? ? 4.000000e+00 ? ?-1.221991e-01 > ? ? ? ?Mulliken charge: ? ? ? ?398 ? ? C ? ? ? 4.000000e+00 ? ?-2.153011e-01 > ? ? ? ?Mulliken charge: ? ? ? ?399 ? ? S ? ? ? 6.000000e+00 ? ?3.706088e-01 > ? ? ? ?Mulliken charge: ? ? ? ?400 ? ? H ? ? ? 1.000000e+00 ? ?1.510826e-01 > ? ? ? ?Mulliken charge: ? ? ? ?401 ? ? H ? ? ? 1.000000e+00 ? ?1.286634e-01 > ? ? ? ?Mulliken charge: ? ? ? ?402 ? ? H ? ? ? 1.000000e+00 ? ?1.353776e-01 > ? ? ? ?Mulliken charge: ? ? ? ?403 ? ? C ? ? ? 4.000000e+00 ? ?-2.063370e-01 > ? ? ? ?Mulliken charge: ? ? ? ?404 ? ? C ? ? ? 4.000000e+00 ? ?-1.172641e-01 > ? ? ? ?Mulliken charge: ? ? ? ?405 ? ? C ? ? ? 4.000000e+00 ? ?-1.169149e-01 > ? ? ? ?Mulliken charge: ? ? ? ?406 ? ? C ? ? ? 4.000000e+00 ? ?-2.063207e-01 > ? ? ? ?Mulliken charge: ? ? ? ?407 ? ? S ? ? ? 6.000000e+00 ? ?3.729325e-01 > ? ? ? ?Mulliken charge: ? ? ? ?408 ? ? H ? ? ? 1.000000e+00 ? ?1.364206e-01 > ? ? ? ?Mulliken charge: ? ? ? ?409 ? ? H ? ? ? 1.000000e+00 ? ?1.371127e-01 > ? ? ? ?Mulliken charge: ? ? ? ?410 ? ? C ? ? ? 4.000000e+00 ? ?-1.996000e-01 > ? ? ? ?Mulliken charge: ? ? ? ?411 ? ? C ? ? ? 4.000000e+00 ? ?-1.209192e-01 > ? ? ? ?Mulliken charge: ? ? ? ?412 ? ? C ? ? ? 4.000000e+00 ? ?-1.149087e-01 > ? ? ? ?Mulliken charge: ? ? ? ?413 ? ? C ? ? ? 4.000000e+00 ? ?-2.116005e-01 > ? ? ? ?Mulliken charge: ? ? ? ?414 ? ? S ? ? ? 6.000000e+00 ? ?3.712480e-01 > ? ? ? ?Mulliken charge: ? ? ? ?415 ? ? H ? ? ? 1.000000e+00 ? ?1.375237e-01 > ? ? ? ?Mulliken charge: ? ? ? ?416 ? ? H ? ? ? 1.000000e+00 ? ?1.357094e-01 > ? ? ? ?Mulliken charge: ? ? ? ?417 ? ? C ? ? ? 4.000000e+00 ? ?-2.046333e-01 > ? ? ? ?Mulliken charge: ? ? ? ?418 ? ? C ? ? ? 4.000000e+00 ? ?-1.179163e-01 > ? ? ? ?Mulliken charge: ? ? ? ?419 ? ? C ? ? ? 4.000000e+00 ? ?-1.164816e-01 > ? ? ? ?Mulliken charge: ? ? ? ?420 ? ? C ? ? ? 4.000000e+00 ? ?-2.076666e-01 > ? ? ? ?Mulliken charge: ? ? ? ?421 ? ? S ? ? ? 6.000000e+00 ? ?3.725896e-01 > ? ? ? ?Mulliken charge: ? ? ? ?422 ? ? H ? ? ? 1.000000e+00 ? ?1.373525e-01 > ? ? ? ?Mulliken charge: ? ? ? ?423 ? ? H ? ? ? 1.000000e+00 ? ?1.363001e-01 > ? ? ? ?Mulliken charge: ? ? ? ?424 ? ? C ? ? ? 4.000000e+00 ? ?-2.062768e-01 > ? ? ? ?Mulliken charge: ? ? ? ?425 ? ? C ? ? ? 4.000000e+00 ? ?-1.169325e-01 > ? ? ? ?Mulliken charge: ? ? ? ?426 ? ? C ? ? ? 4.000000e+00 ? ?-1.174331e-01 > ? ? ? ?Mulliken charge: ? ? ? ?427 ? ? C ? ? ? 4.000000e+00 ? ?-2.065174e-01 > ? ? ? ?Mulliken charge: ? ? ? ?428 ? ? S ? ? ? 6.000000e+00 ? ?3.735711e-01 > ? ? ? ?Mulliken charge: ? ? ? ?429 ? ? H ? ? ? 1.000000e+00 ? ?1.371159e-01 > ? ? ? ?Mulliken charge: ? ? ? ?430 ? ? H ? ? ? 1.000000e+00 ? ?1.365358e-01 > ? ? ? ?Mulliken charge: ? ? ? ?431 ? ? S ? ? ? 6.000000e+00 ? ?3.697154e-01 > ? ? ? ?Mulliken charge: ? ? ? ?432 ? ? C ? ? ? 4.000000e+00 ? ?-3.248071e-01 > ? ? ? ?Mulliken charge: ? ? ? ?433 ? ? C ? ? ? 4.000000e+00 ? ?-1.178172e-01 > ? ? ? ?Mulliken charge: ? ? ? ?434 ? ? C ? ? ? 4.000000e+00 ? ?-2.149995e-01 > ? ? ? ?Mulliken charge: ? ? ? ?435 ? ? C ? ? ? 4.000000e+00 ? ?-1.205715e-01 > ? ? ? ?Mulliken charge: ? ? ? ?436 ? ? C ? ? ? 4.000000e+00 ? ?-1.223188e-01 > ? ? ? ?Mulliken charge: ? ? ? ?437 ? ? C ? ? ? 4.000000e+00 ? ?-1.998460e-01 > ? ? ? ?Mulliken charge: ? ? ? ?438 ? ? C ? ? ? 4.000000e+00 ? ?-1.153400e-01 > ? ? ? ?Mulliken charge: ? ? ? ?439 ? ? H ? ? ? 1.000000e+00 ? ?1.375996e-01 > ? ? ? ?Mulliken charge: ? ? ? ?440 ? ? H ? ? ? 1.000000e+00 ? ?1.287779e-01 > ? ? ? ?Mulliken charge: ? ? ? ?441 ? ? S ? ? ? 6.000000e+00 ? ?3.710869e-01 > ? ? ? ?Mulliken charge: ? ? ? ?442 ? ? C ? ? ? 4.000000e+00 ? ?-2.110317e-01 > ? ? ? ?Mulliken charge: ? ? ? ?443 ? ? H ? ? ? 1.000000e+00 ? ?1.357368e-01 > ? ? ? ?Mulliken charge: ? ? ? ?444 ? ? H ? ? ? 1.000000e+00 ? ?1.356326e-01 > ? ? ? ?Mulliken charge: ? ? ? ?445 ? ? S ? ? ? 6.000000e+00 ? ?3.732708e-01 > ? ? ? ?Mulliken charge: ? ? ? ?446 ? ? C ? ? ? 4.000000e+00 ? ?-2.042083e-01 > ? ? ? ?Mulliken charge: ? ? ? ?447 ? ? C ? ? ? 4.000000e+00 ? ?-1.190496e-01 > ? ? ? ?Mulliken charge: ? ? ? ?448 ? ? C ? ? ? 4.000000e+00 ? ?-2.081746e-01 > ? ? ? ?Mulliken charge: ? ? ? ?449 ? ? C ? ? ? 4.000000e+00 ? ?-1.178604e-01 > ? ? ? ?Mulliken charge: ? ? ? ?450 ? ? C ? ? ? 4.000000e+00 ? ?-1.161881e-01 > ? ? ? ?Mulliken charge: ? ? ? ?451 ? ? C ? ? ? 4.000000e+00 ? ?-2.047700e-01 > ? ? ? ?Mulliken charge: ? ? ? ?452 ? ? C ? ? ? 4.000000e+00 ? ?-1.165459e-01 > ? ? ? ?Mulliken charge: ? ? ? ?453 ? ? H ? ? ? 1.000000e+00 ? ?1.371903e-01 > ? ? ? ?Mulliken charge: ? ? ? ?454 ? ? H ? ? ? 1.000000e+00 ? ?1.365975e-01 > ? ? ? ?Mulliken charge: ? ? ? ?455 ? ? S ? ? ? 6.000000e+00 ? ?3.731818e-01 > ? ? ? ?Mulliken charge: ? ? ? ?456 ? ? C ? ? ? 4.000000e+00 ? ?-2.078398e-01 > ? ? ? ?Mulliken charge: ? ? ? ?457 ? ? H ? ? ? 1.000000e+00 ? ?1.364017e-01 > ? ? ? ?Mulliken charge: ? ? ? ?458 ? ? H ? ? ? 1.000000e+00 ? ?1.368444e-01 > ? ? ? ?Mulliken charge: ? ? ? ?459 ? ? H ? ? ? 1.000000e+00 ? ?1.513404e-01 > > > ? ? ? ?====== Optimization Logs ====== > ? ? ? ?Energy difference: ?-1.154891e-02 [a.u.] > ? ? ? ?Max gradient: ?1.375788e-02 [a.u.] > ? ? ? ?Rms gradient: ?3.013900e-03 [a.u.] > > > > ========== ?START: Conjugate gradient step 3 > > ? ? ? ?Number of Line search steps: 7 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ?| ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Atom coordinates: ? ? ? 0 ? ? ? C ? ? ? 1.015795e+00 ? ?7.109220e+00 ? ?3.830977e+01 ? ? ? ? ? ?5.375357e-01 ? ?3.762037e+00 ? ?2.027266e+01 > ? ? ? ?Atom coordinates: ? ? ? 1 ? ? ? C ? ? ? 6.909572e+00 ? ?1.852317e+00 ? ?3.790317e+01 ? ? ? ? ? ?3.656388e+00 ? ?9.802037e-01 ? ?2.005749e+01 > ? ? ? ?Atom coordinates: ? ? ? 2 ? ? ? C ? ? ? 5.782615e+00 ? ?4.149196e+00 ? ?3.803688e+01 ? ? ? ? ? ?3.060028e+00 ? ?2.195660e+00 ? ?2.012825e+01 > ? ? ? ?Atom coordinates: ? ? ? 3 ? ? ? C ? ? ? 4.597440e+00 ? ?5.207063e+00 ? ?3.584130e+01 ? ? ? ? ? ?2.432860e+00 ? ?2.755459e+00 ? ?1.896640e+01 > ? ? ? ?Atom coordinates: ? ? ? 4 ? ? ? C ? ? ? 2.297758e+00 ? ?6.582214e+00 ? ?3.596698e+01 ? ? ? ? ? ?1.215921e+00 ? ?3.483158e+00 ? ?1.903290e+01 > ? ? ? ?Atom coordinates: ? ? ? 5 ? ? ? C ? ? ? 9.153322e-01 ? ?6.928509e+00 ? ?3.372125e+01 ? ? ? ? ? ?4.843729e-01 ? ?3.666409e+00 ? ?1.784452e+01 > ? ? ? ?Atom coordinates: ? ? ? 6 ? ? ? C ? ? ? 4.501922e+00 ? ?-5.661370e+00 ? 3.746456e+01 ? ? ? ? ? ?2.382315e+00 ? ?-2.995868e+00 ? 1.982539e+01 > ? ? ? ?Atom coordinates: ? ? ? 7 ? ? ? C ? ? ? 6.143866e+00 ? ?-3.692691e+00 ? 3.760726e+01 ? ? ? ? ? ?3.251194e+00 ? ?-1.954088e+00 ? 1.990091e+01 > ? ? ? ?Atom coordinates: ? ? ? 8 ? ? ? C ? ? ? 6.636699e+00 ? ?-2.181298e+00 ? 3.542159e+01 ? ? ? ? ? ?3.511990e+00 ? ?-1.154293e+00 ? 1.874430e+01 > ? ? ? ?Atom coordinates: ? ? ? 9 ? ? ? C ? ? ? 6.950602e+00 ? ?4.934308e-01 ? ?3.556064e+01 ? ? ? ? ? ?3.678100e+00 ? ?2.611123e-01 ? ?1.881788e+01 > ? ? ? ?Atom coordinates: ? ? ? 10 ? ? ?C ? ? ? 6.661242e+00 ? ?1.910936e+00 ? ?3.333277e+01 ? ? ? ? ? ?3.524978e+00 ? ?1.011224e+00 ? ?1.763894e+01 > ? ? ? ?Atom coordinates: ? ? ? 11 ? ? ?C ? ? ? 5.425659e+00 ? ?4.316096e+00 ? ?3.346897e+01 ? ? ? ? ? ?2.871135e+00 ? ?2.283980e+00 ? ?1.771101e+01 > ? ? ? ?Atom coordinates: ? ? ? 12 ? ? ?C ? ? ? 4.416776e+00 ? ?5.352807e+00 ? ?3.120176e+01 ? ? ? ? ? ?2.337257e+00 ? ?2.832584e+00 ? ?1.651126e+01 > ? ? ? ?Atom coordinates: ? ? ? 13 ? ? ?C ? ? ? 2.104198e+00 ? ?6.638883e+00 ? ?3.132737e+01 ? ? ? ? ? ?1.113493e+00 ? ?3.513145e+00 ? ?1.657773e+01 > ? ? ? ?Atom coordinates: ? ? ? 14 ? ? ?C ? ? ? 6.697157e-01 ? ?6.983529e+00 ? ?2.905232e+01 ? ? ? ? ? ?3.543983e-01 ? ?3.695524e+00 ? ?1.537383e+01 > ? ? ? ?Atom coordinates: ? ? ? 15 ? ? ?C ? ? ? -3.342178e+00 ? -6.618979e+00 ? 3.700082e+01 ? ? ? ? ? ?-1.768604e+00 ? -3.502613e+00 ? 1.957999e+01 > ? ? ? ?Atom coordinates: ? ? ? 16 ? ? ?C ? ? ? -8.578279e-01 ? -7.269908e+00 ? 3.714981e+01 ? ? ? ? ? ?-4.539429e-01 ? -3.847070e+00 ? 1.965883e+01 > ? ? ? ?Atom coordinates: ? ? ? 17 ? ? ?C ? ? ? 7.224676e-01 ? ?-7.084376e+00 ? 3.497328e+01 ? ? ? ? ? ?3.823134e-01 ? ?-3.748890e+00 ? 1.850706e+01 > ? ? ? ?Atom coordinates: ? ? ? 18 ? ? ?C ? ? ? 3.293987e+00 ? ?-6.254897e+00 ? 3.512253e+01 ? ? ? ? ? ?1.743103e+00 ? ?-3.309949e+00 ? 1.858604e+01 > ? ? ? ?Atom coordinates: ? ? ? 19 ? ? ?C ? ? ? 4.463339e+00 ? ?-5.390115e+00 ? 3.290175e+01 ? ? ? ? ? ?2.361897e+00 ? ?-2.852326e+00 ? 1.741085e+01 > ? ? ? ?Atom coordinates: ? ? ? 20 ? ? ?C ? ? ? 6.146874e+00 ? ?-3.280068e+00 ? 3.305000e+01 ? ? ? ? ? ?3.252786e+00 ? ?-1.735737e+00 ? 1.748931e+01 > ? ? ? ?Atom coordinates: ? ? ? 21 ? ? ?C ? ? ? 6.676023e+00 ? ?-1.915539e+00 ? 3.078312e+01 ? ? ? ? ? ?3.532799e+00 ? ?-1.013659e+00 ? 1.628973e+01 > ? ? ? ?Atom coordinates: ? ? ? 22 ? ? ?C ? ? ? 6.890003e+00 ? ?7.175993e-01 ? ?3.092343e+01 ? ? ? ? ? ?3.646033e+00 ? ?3.797372e-01 ? ?1.636397e+01 > ? ? ? ?Atom coordinates: ? ? ? 23 ? ? ?C ? ? ? 6.625038e+00 ? ?2.172087e+00 ? ?2.865419e+01 ? ? ? ? ? ?3.505819e+00 ? ?1.149419e+00 ? ?1.516314e+01 > ? ? ? ?Atom coordinates: ? ? ? 24 ? ? ?C ? ? ? 5.322182e+00 ? ?4.506156e+00 ? ?2.878770e+01 ? ? ? ? ? ?2.816377e+00 ? ?2.384555e+00 ? ?1.523380e+01 > ? ? ? ?Atom coordinates: ? ? ? 25 ? ? ?C ? ? ? 4.295026e+00 ? ?5.542093e+00 ? ?2.655147e+01 ? ? ? ? ? ?2.272830e+00 ? ?2.932749e+00 ? ?1.405043e+01 > ? ? ? ?Atom coordinates: ? ? ? 26 ? ? ?C ? ? ? 1.891574e+00 ? ?6.776150e+00 ? ?2.667612e+01 ? ? ? ? ? ?1.000978e+00 ? ?3.585784e+00 ? ?1.411640e+01 > ? ? ? ?Atom coordinates: ? ? ? 27 ? ? ?C ? ? ? 4.564536e-01 ? ?7.026885e+00 ? ?2.442957e+01 ? ? ? ? ? ?2.415448e-01 ? ?3.718468e+00 ? ?1.292757e+01 > ? ? ? ?Atom coordinates: ? ? ? 28 ? ? ?C ? ? ? -7.560218e+00 ? 5.983892e-02 ? ?3.654705e+01 ? ? ? ? ? ?-4.000695e+00 ? 3.166539e-02 ? ?1.933987e+01 > ? ? ? ?Atom coordinates: ? ? ? 29 ? ? ?C ? ? ? -7.100473e+00 ? -2.474714e+00 ? 3.668456e+01 ? ? ? ? ? ?-3.757408e+00 ? -1.309562e+00 ? 1.941263e+01 > ? ? ? ?Atom coordinates: ? ? ? 30 ? ? ?C ? ? ? -6.242748e+00 ? -3.805598e+00 ? 3.451332e+01 ? ? ? ? ? ?-3.303520e+00 ? -2.013836e+00 ? 1.826366e+01 > ? ? ? ?Atom coordinates: ? ? ? 31 ? ? ?C ? ? ? -4.386975e+00 ? -5.781669e+00 ? 3.466218e+01 ? ? ? ? ? ?-2.321487e+00 ? -3.059527e+00 ? 1.834244e+01 > ? ? ? ?Atom coordinates: ? ? ? 32 ? ? ?C ? ? ? -3.092494e+00 ? -6.452263e+00 ? 3.244509e+01 ? ? ? ? ? ?-1.636477e+00 ? -3.414390e+00 ? 1.716920e+01 > ? ? ? ?Atom coordinates: ? ? ? 33 ? ? ?C ? ? ? -4.725935e-01 ? -7.084935e+00 ? 3.259980e+01 ? ? ? ? ? ?-2.500857e-01 ? -3.749186e+00 ? 1.725107e+01 > ? ? ? ?Atom coordinates: ? ? ? 34 ? ? ?C ? ? ? 9.970191e-01 ? ?-6.989605e+00 ? 3.033239e+01 ? ? ? ? ? ?5.275998e-01 ? ?-3.698740e+00 ? 1.605121e+01 > ? ? ? ?Atom coordinates: ? ? ? 35 ? ? ?C ? ? ? 3.478367e+00 ? ?-6.086467e+00 ? 3.048246e+01 ? ? ? ? ? ?1.840672e+00 ? ?-3.220820e+00 ? 1.613062e+01 > ? ? ? ?Atom coordinates: ? ? ? 36 ? ? ?C ? ? ? 4.701062e+00 ? ?-5.242116e+00 ? 2.822356e+01 ? ? ? ? ? ?2.487695e+00 ? ?-2.774008e+00 ? 1.493526e+01 > ? ? ? ?Atom coordinates: ? ? ? 37 ? ? ?C ? ? ? 6.291617e+00 ? ?-3.083484e+00 ? 2.836930e+01 ? ? ? ? ? ?3.329380e+00 ? ?-1.631709e+00 ? 1.501239e+01 > ? ? ? ?Atom coordinates: ? ? ? 38 ? ? ?C ? ? ? 6.807076e+00 ? ?-1.711927e+00 ? 2.614231e+01 ? ? ? ? ? ?3.602149e+00 ? ?-9.059129e-01 ? 1.383392e+01 > ? ? ? ?Atom coordinates: ? ? ? 39 ? ? ?C ? ? ? 6.934963e+00 ? ?9.841172e-01 ? ?2.628022e+01 ? ? ? ? ? ?3.669824e+00 ? ?5.207724e-01 ? ?1.390689e+01 > ? ? ? ?Atom coordinates: ? ? ? 40 ? ? ?C ? ? ? 6.557568e+00 ? ?2.403177e+00 ? ?2.403032e+01 ? ? ? ? ? ?3.470116e+00 ? ?1.271706e+00 ? ?1.271630e+01 > ? ? ? ?Atom coordinates: ? ? ? 41 ? ? ?C ? ? ? 5.184536e+00 ? ?4.685280e+00 ? ?2.416366e+01 ? ? ? ? ? ?2.743538e+00 ? ?2.479344e+00 ? ?1.278686e+01 > ? ? ? ?Atom coordinates: ? ? ? 42 ? ? ?C ? ? ? 4.096395e+00 ? ?5.680891e+00 ? ?2.189498e+01 ? ? ? ? ? ?2.167719e+00 ? ?3.006198e+00 ? ?1.158632e+01 > ? ? ? ?Atom coordinates: ? ? ? 43 ? ? ?C ? ? ? 1.685099e+00 ? ?6.821110e+00 ? ?2.202282e+01 ? ? ? ? ? ?8.917160e-01 ? ?3.609576e+00 ? ?1.165398e+01 > ? ? ? ?Atom coordinates: ? ? ? 44 ? ? ?C ? ? ? 2.457913e-01 ? ?7.063174e+00 ? ?1.977310e+01 ? ? ? ? ? ?1.300671e-01 ? ?3.737671e+00 ? ?1.046348e+01 > ? ? ? ?Atom coordinates: ? ? ? 45 ? ? ?C ? ? ? -2.976699e+00 ? 6.451601e+00 ? ?3.619761e+01 ? ? ? ? ? ?-1.575201e+00 ? 3.414040e+00 ? ?1.915495e+01 > ? ? ? ?Atom coordinates: ? ? ? 46 ? ? ?C ? ? ? -5.208833e+00 ? 5.063979e+00 ? ?3.630939e+01 ? ? ? ? ? ?-2.756396e+00 ? 2.679742e+00 ? ?1.921410e+01 > ? ? ? ?Atom coordinates: ? ? ? 47 ? ? ?C ? ? ? -6.140804e+00 ? 3.884420e+00 ? ?3.412350e+01 ? ? ? ? ? ?-3.249573e+00 ? 2.055546e+00 ? ?1.805738e+01 > ? ? ? ?Atom coordinates: ? ? ? 48 ? ? ?C ? ? ? -7.216665e+00 ? 1.372868e+00 ? ?3.422940e+01 ? ? ? ? ? ?-3.818895e+00 ? 7.264906e-01 ? ?1.811342e+01 > ? ? ? ?Atom coordinates: ? ? ? 49 ? ? ?C ? ? ? -7.253350e+00 ? -6.369328e-02 ? 3.200209e+01 ? ? ? ? ? ?-3.838307e+00 ? -3.370503e-02 ? 1.693478e+01 > ? ? ? ?Atom coordinates: ? ? ? 50 ? ? ?C ? ? ? -6.723555e+00 ? -2.701483e+00 ? 3.214318e+01 ? ? ? ? ? ?-3.557952e+00 ? -1.429563e+00 ? 1.700944e+01 > ? ? ? ?Atom coordinates: ? ? ? 51 ? ? ?C ? ? ? -6.004419e+00 ? -3.983327e+00 ? 2.986915e+01 ? ? ? ? ? ?-3.177401e+00 ? -2.107886e+00 ? 1.580607e+01 > ? ? ? ?Atom coordinates: ? ? ? 52 ? ? ?C ? ? ? -4.133854e+00 ? -5.849113e+00 ? 3.001881e+01 ? ? ? ? ? ?-2.187541e+00 ? -3.095217e+00 ? 1.588527e+01 > ? ? ? ?Atom coordinates: ? ? ? 53 ? ? ?C ? ? ? -2.848687e+00 ? -6.593990e+00 ? 2.776718e+01 ? ? ? ? ? ?-1.507460e+00 ? -3.489389e+00 ? 1.469376e+01 > ? ? ? ?Atom coordinates: ? ? ? 54 ? ? ?C ? ? ? -2.142470e-01 ? -7.129449e+00 ? 2.791903e+01 ? ? ? ? ? ?-1.133746e-01 ? -3.772742e+00 ? 1.477411e+01 > ? ? ? ?Atom coordinates: ? ? ? 55 ? ? ?C ? ? ? 1.252169e+00 ? ?-7.008826e+00 ? 2.569885e+01 ? ? ? ? ? ?6.626192e-01 ? ?-3.708911e+00 ? 1.359925e+01 > ? ? ? ?Atom coordinates: ? ? ? 56 ? ? ?C ? ? ? 3.752898e+00 ? ?-6.003577e+00 ? 2.584791e+01 ? ? ? ? ? ?1.985948e+00 ? ?-3.176956e+00 ? 1.367812e+01 > ? ? ? ?Atom coordinates: ? ? ? 57 ? ? ?C ? ? ? 4.895077e+00 ? ?-5.061868e+00 ? 2.359801e+01 ? ? ? ? ? ?2.590363e+00 ? ?-2.678625e+00 ? 1.248753e+01 > ? ? ? ?Atom coordinates: ? ? ? 58 ? ? ?C ? ? ? 6.398730e+00 ? ?-2.869098e+00 ? 2.374348e+01 ? ? ? ? ? ?3.386062e+00 ? ?-1.518261e+00 ? 1.256451e+01 > ? ? ? ?Atom coordinates: ? ? ? 59 ? ? ?C ? ? ? 6.864031e+00 ? ?-1.460609e+00 ? 2.148251e+01 ? ? ? ? ? ?3.632289e+00 ? ?-7.729212e-01 ? 1.136806e+01 > ? ? ? ?Atom coordinates: ? ? ? 60 ? ? ?C ? ? ? 6.894771e+00 ? ?1.212408e+00 ? ?2.162123e+01 ? ? ? ? ? ?3.648556e+00 ? ?6.415787e-01 ? ?1.144146e+01 > ? ? ? ?Atom coordinates: ? ? ? 61 ? ? ?C ? ? ? 6.510392e+00 ? ?2.626288e+00 ? ?1.938101e+01 ? ? ? ? ? ?3.445151e+00 ? ?1.389772e+00 ? ?1.025599e+01 > ? ? ? ?Atom coordinates: ? ? ? 62 ? ? ?C ? ? ? 5.043525e+00 ? ?4.886374e+00 ? ?1.951220e+01 ? ? ? ? ? ?2.668918e+00 ? ?2.585758e+00 ? ?1.032541e+01 > ? ? ? ?Atom coordinates: ? ? ? 63 ? ? ?C ? ? ? 3.924663e+00 ? ?5.824050e+00 ? ?1.726505e+01 ? ? ? ? ? ?2.076842e+00 ? ?3.081954e+00 ? ?9.136273e+00 > ? ? ? ?Atom coordinates: ? ? ? 64 ? ? ?C ? ? ? 1.471101e+00 ? ?6.889345e+00 ? ?1.739261e+01 ? ? ? ? ? ?7.784731e-01 ? ?3.645684e+00 ? ?9.203770e+00 > ? ? ? ?Atom coordinates: ? ? ? 65 ? ? ?C ? ? ? 1.416775e-02 ? ?7.056472e+00 ? ?1.512612e+01 ? ? ? ? ? ?7.497248e-03 ? ?3.734124e+00 ? ?8.004396e+00 > ? ? ? ?Atom coordinates: ? ? ? 66 ? ? ?C ? ? ? -1.787483e+00 ? 6.815781e+00 ? ?3.382899e+01 ? ? ? ? ? ?-9.458955e-01 ? 3.606756e+00 ? ?1.790153e+01 > ? ? ? ?Atom coordinates: ? ? ? 67 ? ? ?C ? ? ? -3.152406e+00 ? 6.333248e+00 ? ?3.159143e+01 ? ? ? ? ? ?-1.668181e+00 ? 3.351411e+00 ? ?1.671746e+01 > ? ? ? ?Atom coordinates: ? ? ? 68 ? ? ?C ? ? ? -5.322562e+00 ? 4.789263e+00 ? ?3.173452e+01 ? ? ? ? ? ?-2.816578e+00 ? 2.534369e+00 ? ?1.679318e+01 > ? ? ? ?Atom coordinates: ? ? ? 69 ? ? ?C ? ? ? -6.208932e+00 ? 3.634154e+00 ? ?2.944587e+01 ? ? ? ? ? ?-3.285625e+00 ? 1.923111e+00 ? ?1.558208e+01 > ? ? ? ?Atom coordinates: ? ? ? 70 ? ? ?C ? ? ? -7.131369e+00 ? 1.151245e+00 ? ?2.957494e+01 ? ? ? ? ? ?-3.773758e+00 ? 6.092127e-01 ? ?1.565039e+01 > ? ? ? ?Atom coordinates: ? ? ? 71 ? ? ?C ? ? ? -7.256331e+00 ? -3.109233e-01 ? 2.732617e+01 ? ? ? ? ? ?-3.839885e+00 ? -1.645335e-01 ? 1.446038e+01 > ? ? ? ?Atom coordinates: ? ? ? 72 ? ? ?C ? ? ? -6.634168e+00 ? -2.935254e+00 ? 2.746486e+01 ? ? ? ? ? ?-3.510650e+00 ? -1.553269e+00 ? 1.453378e+01 > ? ? ? ?Atom coordinates: ? ? ? 73 ? ? ?C ? ? ? -5.889246e+00 ? -4.198393e+00 ? 2.524276e+01 ? ? ? ? ? ?-3.116455e+00 ? -2.221694e+00 ? 1.335789e+01 > ? ? ? ?Atom coordinates: ? ? ? 74 ? ? ?C ? ? ? -3.926657e+00 ? -6.038678e+00 ? 2.539094e+01 ? ? ? ? ? ?-2.077897e+00 ? -3.195531e+00 ? 1.343631e+01 > ? ? ? ?Atom coordinates: ? ? ? 75 ? ? ?C ? ? ? -2.581638e+00 ? -6.668156e+00 ? 2.313804e+01 ? ? ? ? ? ?-1.366144e+00 ? -3.528636e+00 ? 1.224412e+01 > ? ? ? ?Atom coordinates: ? ? ? 76 ? ? ?C ? ? ? 3.789023e-02 ? ?-7.113490e+00 ? 2.329002e+01 ? ? ? ? ? ?2.005065e-02 ? ?-3.764297e+00 ? 1.232455e+01 > ? ? ? ?Atom coordinates: ? ? ? 77 ? ? ?C ? ? ? 1.516530e+00 ? ?-6.949148e+00 ? 2.103726e+01 ? ? ? ? ? ?8.025132e-01 ? ?-3.677331e+00 ? 1.113244e+01 > ? ? ? ?Atom coordinates: ? ? ? 78 ? ? ?C ? ? ? 3.964492e+00 ? ?-5.861773e+00 ? 2.118640e+01 ? ? ? ? ? ?2.097919e+00 ? ?-3.101917e+00 ? 1.121136e+01 > ? ? ? ?Atom coordinates: ? ? ? 79 ? ? ?C ? ? ? 5.091229e+00 ? ?-4.913609e+00 ? 1.895553e+01 ? ? ? ? ? ?2.694162e+00 ? ?-2.600170e+00 ? 1.003084e+01 > ? ? ? ?Atom coordinates: ? ? ? 80 ? ? ?C ? ? ? 6.535659e+00 ? ?-2.640457e+00 ? 1.909893e+01 ? ? ? ? ? ?3.458522e+00 ? ?-1.397270e+00 ? 1.010672e+01 > ? ? ? ?Atom coordinates: ? ? ? 81 ? ? ?C ? ? ? 6.923217e+00 ? ?-1.220530e+00 ? 1.685357e+01 ? ? ? ? ? ?3.663609e+00 ? ?-6.458766e-01 ? 8.918525e+00 > ? ? ? ?Atom coordinates: ? ? ? 82 ? ? ?C ? ? ? 6.865314e+00 ? ?1.448200e+00 ? ?1.699208e+01 ? ? ? ? ? ?3.632968e+00 ? ?7.663543e-01 ? ?8.991822e+00 > ? ? ? ?Atom coordinates: ? ? ? 83 ? ? ?C ? ? ? 6.415644e+00 ? ?2.853296e+00 ? ?1.473070e+01 ? ? ? ? ? ?3.395012e+00 ? ?1.509899e+00 ? ?7.795152e+00 > ? ? ? ?Atom coordinates: ? ? ? 84 ? ? ?C ? ? ? 4.887675e+00 ? ?5.041500e+00 ? ?1.486296e+01 ? ? ? ? ? ?2.586446e+00 ? ?2.667847e+00 ? ?7.865137e+00 > ? ? ? ?Atom coordinates: ? ? ? 85 ? ? ?C ? ? ? 3.752153e+00 ? ?5.965047e+00 ? ?1.261158e+01 ? ? ? ? ? ?1.985554e+00 ? ?3.156567e+00 ? ?6.673758e+00 > ? ? ? ?Atom coordinates: ? ? ? 86 ? ? ?C ? ? ? 1.251554e+00 ? ?6.949674e+00 ? ?1.273783e+01 ? ? ? ? ? ?6.622937e-01 ? ?3.677609e+00 ? ?6.740569e+00 > ? ? ? ?Atom coordinates: ? ? ? 87 ? ? ?C ? ? ? -1.999589e-01 ? 7.067645e+00 ? ?1.048899e+01 ? ? ? ? ? ?-1.058137e-01 ? 3.740037e+00 ? ?5.550533e+00 > ? ? ? ?Atom coordinates: ? ? ? 88 ? ? ?C ? ? ? -1.985507e+00 ? 6.778866e+00 ? ?2.917628e+01 ? ? ? ? ? ?-1.050685e+00 ? 3.587221e+00 ? ?1.543942e+01 > ? ? ? ?Atom coordinates: ? ? ? 89 ? ? ?C ? ? ? -3.357447e+00 ? 6.299345e+00 ? ?2.693148e+01 ? ? ? ? ? ?-1.776684e+00 ? 3.333470e+00 ? ?1.425153e+01 > ? ? ? ?Atom coordinates: ? ? ? 90 ? ? ?C ? ? ? -5.497135e+00 ? 4.649505e+00 ? ?2.705820e+01 ? ? ? ? ? ?-2.908958e+00 ? 2.460412e+00 ? ?1.431858e+01 > ? ? ? ?Atom coordinates: ? ? ? 91 ? ? ?C ? ? ? -6.321569e+00 ? 3.453234e+00 ? ?2.482001e+01 ? ? ? ? ? ?-3.345230e+00 ? 1.827373e+00 ? ?1.313418e+01 > ? ? ? ?Atom coordinates: ? ? ? 92 ? ? ?C ? ? ? -7.177511e+00 ? 9.117394e-01 ? ?2.495150e+01 ? ? ? ? ? ?-3.798175e+00 ? 4.824717e-01 ? ?1.320377e+01 > ? ? ? ?Atom coordinates: ? ? ? 93 ? ? ?C ? ? ? -7.188500e+00 ? -5.668155e-01 ? 2.268855e+01 ? ? ? ? ? ?-3.803990e+00 ? -2.999458e-01 ? 1.200626e+01 > ? ? ? ?Atom coordinates: ? ? ? 94 ? ? ?C ? ? ? -6.492285e+00 ? -3.131755e+00 ? 2.283096e+01 ? ? ? ? ? ?-3.435569e+00 ? -1.657254e+00 ? 1.208162e+01 > ? ? ? ?Atom coordinates: ? ? ? 95 ? ? ?C ? ? ? -5.714760e+00 ? -4.394615e+00 ? 2.058105e+01 ? ? ? ? ? ?-3.024120e+00 ? -2.325530e+00 ? 1.089102e+01 > ? ? ? ?Atom coordinates: ? ? ? 96 ? ? ?C ? ? ? -3.692668e+00 ? -6.160489e+00 ? 2.072911e+01 ? ? ? ? ? ?-1.954076e+00 ? -3.259990e+00 ? 1.096937e+01 > ? ? ? ?Atom coordinates: ? ? ? 97 ? ? ?C ? ? ? -2.350720e+00 ? -6.770495e+00 ? 1.850143e+01 ? ? ? ? ? ?-1.243947e+00 ? -3.582792e+00 ? 9.790534e+00 > ? ? ? ?Atom coordinates: ? ? ? 98 ? ? ?C ? ? ? 3.147844e-01 ? ?-7.127807e+00 ? 1.865245e+01 ? ? ? ? ? ?1.665768e-01 ? ?-3.771873e+00 ? 9.870449e+00 > ? ? ? ?Atom coordinates: ? ? ? 99 ? ? ?C ? ? ? 1.774771e+00 ? ?-6.876895e+00 ? 1.640747e+01 ? ? ? ? ? ?9.391683e-01 ? ?-3.639096e+00 ? 8.682460e+00 > ? ? ? ?Atom coordinates: ? ? ? 100 ? ? C ? ? ? 4.171994e+00 ? ?-5.716201e+00 ? 1.655705e+01 ? ? ? ? ? ?2.207724e+00 ? ?-3.024883e+00 ? 8.761614e+00 > ? ? ? ?Atom coordinates: ? ? ? 101 ? ? C ? ? ? 5.270026e+00 ? ?-4.716115e+00 ? 1.430247e+01 ? ? ? ? ? ?2.788778e+00 ? ?-2.495660e+00 ? 7.568541e+00 > ? ? ? ?Atom coordinates: ? ? ? 102 ? ? C ? ? ? 6.624694e+00 ? ?-2.414422e+00 ? 1.444656e+01 ? ? ? ? ? ?3.505637e+00 ? ?-1.277657e+00 ? 7.644791e+00 > ? ? ? ?Atom coordinates: ? ? ? 103 ? ? C ? ? ? 6.991700e+00 ? ?-9.887767e-01 ? 1.220477e+01 ? ? ? ? ? ?3.699848e+00 ? ?-5.232381e-01 ? 6.458483e+00 > ? ? ? ?Atom coordinates: ? ? ? 104 ? ? C ? ? ? 6.839788e+00 ? ?1.695277e+00 ? ?1.234212e+01 ? ? ? ? ? ?3.619460e+00 ? ?8.971020e-01 ? ?6.531167e+00 > ? ? ? ?Atom coordinates: ? ? ? 105 ? ? C ? ? ? 6.340244e+00 ? ?3.072349e+00 ? ?1.009625e+01 ? ? ? ? ? ?3.355113e+00 ? ?1.625817e+00 ? ?5.342703e+00 > ? ? ? ?Atom coordinates: ? ? ? 106 ? ? C ? ? ? 4.735268e+00 ? ?5.216319e+00 ? ?1.022767e+01 ? ? ? ? ? ?2.505796e+00 ? ?2.760357e+00 ? ?5.412251e+00 > ? ? ? ?Atom coordinates: ? ? ? 107 ? ? C ? ? ? 3.555016e+00 ? ?6.086333e+00 ? ?7.967641e+00 ? ? ? ? ? ?1.881234e+00 ? ?3.220749e+00 ? ?4.216294e+00 > ? ? ? ?Atom coordinates: ? ? ? 108 ? ? C ? ? ? 1.039041e+00 ? ?6.980135e+00 ? ?8.094595e+00 ? ? ? ? ? ?5.498370e-01 ? ?3.693728e+00 ? ?4.283475e+00 > ? ? ? ?Atom coordinates: ? ? ? 109 ? ? C ? ? ? -4.218661e-01 ? 7.058951e+00 ? ?5.836713e+00 ? ? ? ? ? ?-2.232419e-01 ? 3.735436e+00 ? ?3.088655e+00 > ? ? ? ?Atom coordinates: ? ? ? 110 ? ? C ? ? ? -2.199906e+00 ? 6.742590e+00 ? ?2.455476e+01 ? ? ? ? ? ?-1.164140e+00 ? 3.568025e+00 ? ?1.299382e+01 > ? ? ? ?Atom coordinates: ? ? ? 111 ? ? C ? ? ? -3.549793e+00 ? 6.162237e+00 ? ?2.228309e+01 ? ? ? ? ? ?-1.878470e+00 ? 3.260915e+00 ? ?1.179170e+01 > ? ? ? ?Atom coordinates: ? ? ? 112 ? ? C ? ? ? -5.597750e+00 ? 4.462170e+00 ? ?2.241157e+01 ? ? ? ? ? ?-2.962202e+00 ? 2.361279e+00 ? ?1.185969e+01 > ? ? ? ?Atom coordinates: ? ? ? 113 ? ? C ? ? ? -6.414378e+00 ? 3.245215e+00 ? ?2.015825e+01 ? ? ? ? ? ?-3.394343e+00 ? 1.717294e+00 ? ?1.066728e+01 > ? ? ? ?Atom coordinates: ? ? ? 114 ? ? C ? ? ? -7.180781e+00 ? 6.657674e-01 ? ?2.029046e+01 ? ? ? ? ? ?-3.799906e+00 ? 3.523089e-01 ? ?1.073725e+01 > ? ? ? ?Atom coordinates: ? ? ? 115 ? ? C ? ? ? -7.157755e+00 ? -7.983146e-01 ? 1.805581e+01 ? ? ? ? ? ?-3.787721e+00 ? -4.224499e-01 ? 9.554724e+00 > ? ? ? ?Atom coordinates: ? ? ? 116 ? ? C ? ? ? -6.368950e+00 ? -3.366315e+00 ? 1.819794e+01 ? ? ? ? ? ?-3.370303e+00 ? -1.781377e+00 ? 9.629935e+00 > ? ? ? ?Atom coordinates: ? ? ? 117 ? ? C ? ? ? -5.521659e+00 ? -4.580366e+00 ? 1.594744e+01 ? ? ? ? ? ?-2.921936e+00 ? -2.423825e+00 ? 8.439021e+00 > ? ? ? ?Atom coordinates: ? ? ? 118 ? ? C ? ? ? -3.460580e+00 ? -6.267620e+00 ? 1.609686e+01 ? ? ? ? ? ?-1.831260e+00 ? -3.316681e+00 ? 8.518089e+00 > ? ? ? ?Atom coordinates: ? ? ? 119 ? ? C ? ? ? -2.089281e+00 ? -6.840986e+00 ? 1.384676e+01 ? ? ? ? ? ?-1.105600e+00 ? -3.620094e+00 ? 7.327389e+00 > ? ? ? ?Atom coordinates: ? ? ? 120 ? ? C ? ? ? 5.736901e-01 ? ?-7.102137e+00 ? 1.399703e+01 ? ? ? ? ? ?3.035837e-01 ? ?-3.758289e+00 ? 7.406908e+00 > ? ? ? ?Atom coordinates: ? ? ? 121 ? ? C ? ? ? 2.025897e+00 ? ?-6.831457e+00 ? 1.176227e+01 ? ? ? ? ? ?1.072059e+00 ? ?-3.615051e+00 ? 6.224324e+00 > ? ? ? ?Atom coordinates: ? ? ? 122 ? ? C ? ? ? 4.399499e+00 ? ?-5.571949e+00 ? 1.191045e+01 ? ? ? ? ? ?2.328114e+00 ? ?-2.948549e+00 ? 6.302741e+00 > ? ? ? ?Atom coordinates: ? ? ? 123 ? ? C ? ? ? 5.447199e+00 ? ?-4.533393e+00 ? 9.669285e+00 ? ? ? ? ? ?2.882534e+00 ? ?-2.398968e+00 ? 5.116765e+00 > ? ? ? ?Atom coordinates: ? ? ? 124 ? ? C ? ? ? 6.724380e+00 ? ?-2.184234e+00 ? 9.813422e+00 ? ? ? ? ? ?3.558389e+00 ? ?-1.155847e+00 ? 5.193039e+00 > ? ? ? ?Atom coordinates: ? ? ? 125 ? ? C ? ? ? 7.028767e+00 ? ?-7.387513e-01 ? 7.560204e+00 ? ? ? ? ? ?3.719463e+00 ? ?-3.909303e-01 ? 4.000687e+00 > ? ? ? ?Atom coordinates: ? ? ? 126 ? ? C ? ? ? 6.787966e+00 ? ?1.920939e+00 ? ?7.697301e+00 ? ? ? ? ? ?3.592037e+00 ? ?1.016517e+00 ? ?4.073236e+00 > ? ? ? ?Atom coordinates: ? ? ? 127 ? ? C ? ? ? 6.254926e+00 ? ?3.290119e+00 ? ?5.446055e+00 ? ? ? ? ? ?3.309964e+00 ? ?1.741056e+00 ? ?2.881928e+00 > ? ? ? ?Atom coordinates: ? ? ? 128 ? ? C ? ? ? 4.574528e+00 ? ?5.379940e+00 ? ?5.576523e+00 ? ? ? ? ? ?2.420736e+00 ? ?2.846941e+00 ? ?2.950969e+00 > ? ? ? ?Atom coordinates: ? ? ? 129 ? ? C ? ? ? 3.374063e+00 ? ?6.211253e+00 ? ?3.325830e+00 ? ? ? ? ? ?1.785477e+00 ? ?3.286853e+00 ? ?1.759953e+00 > ? ? ? ?Atom coordinates: ? ? ? 130 ? ? C ? ? ? 8.169823e-01 ? ?7.022957e+00 ? ?3.452030e+00 ? ? ? ? ? ?4.323284e-01 ? ?3.716389e+00 ? ?1.826736e+00 > ? ? ? ?Atom coordinates: ? ? ? 131 ? ? C ? ? ? -6.434017e-01 ? 7.037847e+00 ? ?1.195822e+00 ? ? ? ? ? ?-3.404735e-01 ? 3.724268e+00 ? ?6.328016e-01 > ? ? ? ?Atom coordinates: ? ? ? 132 ? ? C ? ? ? -2.421074e+00 ? 6.681609e+00 ? ?1.989680e+01 ? ? ? ? ? ?-1.281177e+00 ? 3.535755e+00 ? ?1.052893e+01 > ? ? ? ?Atom coordinates: ? ? ? 133 ? ? C ? ? ? -3.734959e+00 ? 6.058187e+00 ? ?1.765182e+01 ? ? ? ? ? ?-1.976455e+00 ? 3.205855e+00 ? ?9.340941e+00 > ? ? ? ?Atom coordinates: ? ? ? 134 ? ? C ? ? ? -5.737550e+00 ? 4.275777e+00 ? ?1.777971e+01 ? ? ? ? ? ?-3.036181e+00 ? 2.262644e+00 ? ?9.408619e+00 > ? ? ? ?Atom coordinates: ? ? ? 135 ? ? C ? ? ? -6.484885e+00 ? 3.010554e+00 ? ?1.551774e+01 ? ? ? ? ? ?-3.431653e+00 ? 1.593117e+00 ? ?8.211634e+00 > ? ? ? ?Atom coordinates: ? ? ? 136 ? ? C ? ? ? -7.156652e+00 ? 4.325817e-01 ? ?1.565280e+01 ? ? ? ? ? ?-3.787137e+00 ? 2.289124e-01 ? ?8.283106e+00 > ? ? ? ?Atom coordinates: ? ? ? 137 ? ? C ? ? ? -7.099822e+00 ? -1.042124e+00 ? 1.340004e+01 ? ? ? ? ? ?-3.757064e+00 ? -5.514685e-01 ? 7.090994e+00 > ? ? ? ?Atom coordinates: ? ? ? 138 ? ? C ? ? ? -6.224005e+00 ? -3.575832e+00 ? 1.354258e+01 ? ? ? ? ? ?-3.293601e+00 ? -1.892249e+00 ? 7.166426e+00 > ? ? ? ?Atom coordinates: ? ? ? 139 ? ? C ? ? ? -5.357519e+00 ? -4.767831e+00 ? 1.130677e+01 ? ? ? ? ? ?-2.835077e+00 ? -2.523027e+00 ? 5.983284e+00 > ? ? ? ?Atom coordinates: ? ? ? 140 ? ? C ? ? ? -3.222258e+00 ? -6.398216e+00 ? 1.145517e+01 ? ? ? ? ? ?-1.705145e+00 ? -3.385790e+00 ? 6.061815e+00 > ? ? ? ?Atom coordinates: ? ? ? 141 ? ? C ? ? ? -1.830894e+00 ? -6.904649e+00 ? 9.212750e+00 ? ? ? ? ? ?-9.688673e-01 ? -3.653783e+00 ? 4.875177e+00 > ? ? ? ?Atom coordinates: ? ? ? 142 ? ? C ? ? ? 8.346252e-01 ? ?-7.080135e+00 ? 9.363837e+00 ? ? ? ? ? ?4.416646e-01 ? ?-3.746646e+00 ? 4.955129e+00 > ? ? ? ?Atom coordinates: ? ? ? 143 ? ? C ? ? ? 2.282532e+00 ? ?-6.747428e+00 ? 7.115843e+00 ? ? ? ? ? ?1.207864e+00 ? ?-3.570585e+00 ? 3.765542e+00 > ? ? ? ?Atom coordinates: ? ? ? 144 ? ? C ? ? ? 4.595727e+00 ? ?-5.413377e+00 ? 7.265276e+00 ? ? ? ? ? ?2.431954e+00 ? ?-2.864636e+00 ? 3.844619e+00 > ? ? ? ?Atom coordinates: ? ? ? 145 ? ? C ? ? ? 5.620480e+00 ? ?-4.347105e+00 ? 5.021350e+00 ? ? ? ? ? ?2.974230e+00 ? ?-2.300389e+00 ? 2.657184e+00 > ? ? ? ?Atom coordinates: ? ? ? 146 ? ? C ? ? ? 6.815622e+00 ? ?-1.948232e+00 ? 5.165762e+00 ? ? ? ? ? ?3.606672e+00 ? ?-1.030960e+00 ? 2.733604e+00 > ? ? ? ?Atom coordinates: ? ? ? 147 ? ? C ? ? ? 7.072107e+00 ? ?-5.001319e-01 ? 2.920355e+00 ? ? ? ? ? ?3.742398e+00 ? ?-2.646584e-01 ? 1.545385e+00 > ? ? ? ?Atom coordinates: ? ? ? 148 ? ? C ? ? ? 6.744303e+00 ? ?2.159699e+00 ? ?3.057378e+00 ? ? ? ? ? ?3.568931e+00 ? ?1.142863e+00 ? ?1.617895e+00 > ? ? ? ?Atom coordinates: ? ? ? 149 ? ? C ? ? ? 6.152952e+00 ? ?3.503071e+00 ? ?8.051248e-01 ? ? ? ? ? ?3.256002e+00 ? ?1.853745e+00 ? ?4.260537e-01 > ? ? ? ?Atom coordinates: ? ? ? 150 ? ? C ? ? ? 4.408486e+00 ? ?5.529028e+00 ? ?9.353661e-01 ? ? ? ? ? ?2.332870e+00 ? ?2.925836e+00 ? ?4.949744e-01 > ? ? ? ?Atom coordinates: ? ? ? 151 ? ? C ? ? ? 3.175506e+00 ? ?6.321120e+00 ? ?-1.321984e+00 ? ? ? ? ? 1.680406e+00 ? ?3.344992e+00 ? ?-6.995637e-01 > ? ? ? ?Atom coordinates: ? ? ? 152 ? ? C ? ? ? 5.995920e-01 ? ?7.041800e+00 ? ?-1.195913e+00 ? ? ? ? ? 3.172904e-01 ? ?3.726360e+00 ? ?-6.328499e-01 > ? ? ? ?Atom coordinates: ? ? ? 153 ? ? C ? ? ? -8.607324e-01 ? 7.017737e+00 ? ?-3.452256e+00 ? ? ? ? ? -4.554799e-01 ? 3.713626e+00 ? ?-1.826855e+00 > ? ? ? ?Atom coordinates: ? ? ? 154 ? ? C ? ? ? -2.610579e+00 ? 6.588379e+00 ? ?1.525199e+01 ? ? ? ? ? ?-1.381459e+00 ? 3.486420e+00 ? ?8.071005e+00 > ? ? ? ?Atom coordinates: ? ? ? 155 ? ? C ? ? ? -3.919779e+00 ? 5.935366e+00 ? ?1.299553e+01 ? ? ? ? ? ?-2.074258e+00 ? 3.140860e+00 ? ?6.876938e+00 > ? ? ? ?Atom coordinates: ? ? ? 156 ? ? C ? ? ? -5.860003e+00 ? 4.079423e+00 ? ?1.312331e+01 ? ? ? ? ? ?-3.100980e+00 ? 2.158738e+00 ? ?6.944555e+00 > ? ? ? ?Atom coordinates: ? ? ? 157 ? ? C ? ? ? -6.570148e+00 ? 2.802445e+00 ? ?1.087936e+01 ? ? ? ? ? ?-3.476773e+00 ? 1.482990e+00 ? ?5.757109e+00 > ? ? ? ?Atom coordinates: ? ? ? 158 ? ? C ? ? ? -7.158432e+00 ? 1.830618e-01 ? ?1.101429e+01 ? ? ? ? ? ?-3.788079e+00 ? 9.687213e-02 ? ?5.828513e+00 > ? ? ? ?Atom coordinates: ? ? ? 159 ? ? C ? ? ? -7.029160e+00 ? -1.284399e+00 ? 8.763674e+00 ? ? ? ? ? ?-3.719671e+00 ? -6.796749e-01 ? 4.637537e+00 > ? ? ? ?Atom coordinates: ? ? ? 160 ? ? C ? ? ? -6.073621e+00 ? -3.777349e+00 ? 8.907134e+00 ? ? ? ? ? ?-3.214022e+00 ? -1.998887e+00 ? 4.713452e+00 > ? ? ? ?Atom coordinates: ? ? ? 161 ? ? C ? ? ? -5.161163e+00 ? -4.945349e+00 ? 6.657735e+00 ? ? ? ? ? ?-2.731170e+00 ? -2.616966e+00 ? 3.523122e+00 > ? ? ? ?Atom coordinates: ? ? ? 162 ? ? C ? ? ? -2.981189e+00 ? -6.493824e+00 ? 6.806676e+00 ? ? ? ? ? ?-1.577577e+00 ? -3.436384e+00 ? 3.601938e+00 > ? ? ? ?Atom coordinates: ? ? ? 163 ? ? C ? ? ? -1.578990e+00 ? -6.969266e+00 ? 4.567025e+00 ? ? ? ? ? ?-8.355652e-01 ? -3.687977e+00 ? 2.416766e+00 > ? ? ? ?Atom coordinates: ? ? ? 164 ? ? C ? ? ? 1.102605e+00 ? ?-7.052736e+00 ? 4.717604e+00 ? ? ? ? ? ?5.834736e-01 ? ?-3.732147e+00 ? 2.496448e+00 > ? ? ? ?Atom coordinates: ? ? ? 165 ? ? C ? ? ? 2.530986e+00 ? ?-6.668730e+00 ? 2.477916e+00 ? ? ? ? ? ?1.339340e+00 ? ?-3.528940e+00 ? 1.311256e+00 > ? ? ? ?Atom coordinates: ? ? ? 166 ? ? C ? ? ? 4.806081e+00 ? ?-5.255202e+00 ? 2.626133e+00 ? ? ? ? ? ?2.543269e+00 ? ?-2.780933e+00 ? 1.389689e+00 > ? ? ? ?Atom coordinates: ? ? ? 167 ? ? C ? ? ? 5.786916e+00 ? ?-4.147234e+00 ? 3.807262e-01 ? ? ? ? ? ?3.062304e+00 ? ?-2.194622e+00 ? 2.014716e-01 > ? ? ? ?Atom coordinates: ? ? ? 168 ? ? C ? ? ? 6.893443e+00 ? ?-1.715383e+00 ? 5.242307e-01 ? ? ? ? ? ?3.647853e+00 ? ?-9.077416e-01 ? 2.774109e-01 > ? ? ? ?Atom coordinates: ? ? ? 169 ? ? C ? ? ? 7.104368e+00 ? ?-2.556730e-01 ? -1.725613e+00 ? ? ? ? ? 3.759470e+00 ? ?-1.352963e-01 ? -9.131549e-01 > ? ? ? ?Atom coordinates: ? ? ? 170 ? ? C ? ? ? 6.681795e+00 ? ?2.386006e+00 ? ?-1.589181e+00 ? ? ? ? ? 3.535853e+00 ? ?1.262620e+00 ? ?-8.409586e-01 > ? ? ? ?Atom coordinates: ? ? ? 171 ? ? C ? ? ? 6.055575e+00 ? ?3.710560e+00 ? ?-3.840322e+00 ? ? ? ? ? 3.204472e+00 ? ?1.963544e+00 ? ?-2.032211e+00 > ? ? ? ?Atom coordinates: ? ? ? 172 ? ? C ? ? ? 4.237160e+00 ? ?5.683759e+00 ? ?-3.711338e+00 ? ? ? ? ? 2.242208e+00 ? ?3.007716e+00 ? ?-1.963955e+00 > ? ? ? ?Atom coordinates: ? ? ? 173 ? ? C ? ? ? 2.981676e+00 ? ?6.427666e+00 ? ?-5.962599e+00 ? ? ? ? ? 1.577835e+00 ? ?3.401374e+00 ? ?-3.155271e+00 > ? ? ? ?Atom coordinates: ? ? ? 174 ? ? C ? ? ? 3.778870e-01 ? ?7.061851e+00 ? ?-5.836979e+00 ? ? ? ? ? 1.999692e-01 ? ?3.736970e+00 ? ?-3.088796e+00 > ? ? ? ?Atom coordinates: ? ? ? 175 ? ? C ? ? ? -1.082468e+00 ? 6.973750e+00 ? ?-8.094729e+00 ? ? ? ? ? -5.728174e-01 ? 3.690350e+00 ? ?-4.283546e+00 > ? ? ? ?Atom coordinates: ? ? ? 176 ? ? C ? ? ? -2.822652e+00 ? 6.507734e+00 ? ?1.061444e+01 ? ? ? ? ? ?-1.493683e+00 ? 3.443745e+00 ? ?5.616920e+00 > ? ? ? ?Atom coordinates: ? ? ? 177 ? ? C ? ? ? -4.097701e+00 ? 5.788894e+00 ? ?8.354687e+00 ? ? ? ? ? ?-2.168410e+00 ? 3.063351e+00 ? ?4.421110e+00 > ? ? ? ?Atom coordinates: ? ? ? 178 ? ? C ? ? ? -5.962842e+00 ? 3.878825e+00 ? ?8.484016e+00 ? ? ? ? ? ?-3.155400e+00 ? 2.052586e+00 ? ?4.489548e+00 > ? ? ? ?Atom coordinates: ? ? ? 179 ? ? C ? ? ? -6.637380e+00 ? 2.573067e+00 ? ?6.228338e+00 ? ? ? ? ? ?-3.512350e+00 ? 1.361608e+00 ? ?3.295894e+00 > ? ? ? ?Atom coordinates: ? ? ? 180 ? ? C ? ? ? -7.132695e+00 ? -5.770550e-02 ? 6.364082e+00 ? ? ? ? ? ?-3.774460e+00 ? -3.053643e-02 ? 3.367727e+00 > ? ? ? ?Atom coordinates: ? ? ? 181 ? ? C ? ? ? -6.969697e+00 ? -1.519645e+00 ? 4.119785e+00 ? ? ? ? ? ?-3.688205e+00 ? -8.041613e-01 ? 2.180096e+00 > ? ? ? ?Atom coordinates: ? ? ? 182 ? ? C ? ? ? -5.924212e+00 ? -3.991024e+00 ? 4.262881e+00 ? ? ? ? ? ?-3.134958e+00 ? -2.111959e+00 ? 2.255819e+00 > ? ? ? ?Atom coordinates: ? ? ? 183 ? ? C ? ? ? -4.970333e+00 ? -5.118097e+00 ? 2.020284e+00 ? ? ? ? ? ?-2.630187e+00 ? -2.708380e+00 ? 1.069088e+00 > ? ? ? ?Atom coordinates: ? ? ? 184 ? ? C ? ? ? -2.737124e+00 ? -6.593980e+00 ? 2.169154e+00 ? ? ? ? ? ?-1.448424e+00 ? -3.489384e+00 ? 1.147867e+00 > ? ? ? ?Atom coordinates: ? ? ? 185 ? ? C ? ? ? -1.313706e+00 ? -7.012016e+00 ? -7.539191e-02 ? ? ? ? ? -6.951835e-01 ? -3.710599e+00 ? -3.989568e-02 > ? ? ? ?Atom coordinates: ? ? ? 186 ? ? C ? ? ? 1.357926e+00 ? ?-7.003505e+00 ? 7.562139e-02 ? ? ? ? ? ?7.185833e-01 ? ?-3.706095e+00 ? 4.001712e-02 > ? ? ? ?Atom coordinates: ? ? ? 187 ? ? C ? ? ? 2.778822e+00 ? ?-6.576351e+00 ? -2.169008e+00 ? ? ? ? ? 1.470489e+00 ? ?-3.480055e+00 ? -1.147790e+00 > ? ? ? ?Atom coordinates: ? ? ? 188 ? ? C ? ? ? 5.003020e+00 ? ?-5.086939e+00 ? -2.019983e+00 ? ? ? ? ? 2.647484e+00 ? ?-2.691892e+00 ? -1.068929e+00 > ? ? ? ?Atom coordinates: ? ? ? 189 ? ? C ? ? ? 5.949925e+00 ? ?-3.953947e+00 ? -4.262616e+00 ? ? ? ? ? 3.148565e+00 ? ?-2.092338e+00 ? -2.255679e+00 > ? ? ? ?Atom coordinates: ? ? ? 190 ? ? C ? ? ? 6.978500e+00 ? ?-1.476254e+00 ? -4.119532e+00 ? ? ? ? ? 3.692863e+00 ? ?-7.812001e-01 ? -2.179962e+00 > ? ? ? ?Atom coordinates: ? ? ? 191 ? ? C ? ? ? 7.131412e+00 ? ?-1.328613e-02 ? -6.364303e+00 ? ? ? ? ? 3.773781e+00 ? ?-7.030719e-03 ? -3.367844e+00 > ? ? ? ?Atom coordinates: ? ? ? 192 ? ? C ? ? ? 6.618126e+00 ? ?2.613186e+00 ? ?-6.228496e+00 ? ? ? ? ? 3.502161e+00 ? ?1.382839e+00 ? ?-3.295978e+00 > ? ? ? ?Atom coordinates: ? ? ? 193 ? ? C ? ? ? 5.935715e+00 ? ?3.914443e+00 ? ?-8.484328e+00 ? ? ? ? ? 3.141045e+00 ? ?2.071434e+00 ? ?-4.489713e+00 > ? ? ? ?Atom coordinates: ? ? ? 194 ? ? C ? ? ? 4.060413e+00 ? ?5.813479e+00 ? ?-8.354777e+00 ? ? ? ? ? 2.148678e+00 ? ?3.076361e+00 ? ?-4.421158e+00 > ? ? ? ?Atom coordinates: ? ? ? 195 ? ? C ? ? ? 2.780984e+00 ? ?6.524125e+00 ? ?-1.061436e+01 ? ? ? ? ? 1.471634e+00 ? ?3.452418e+00 ? ?-5.616877e+00 > ? ? ? ?Atom coordinates: ? ? ? 196 ? ? C ? ? ? 1.559857e-01 ? ?7.069436e+00 ? ?-1.048918e+01 ? ? ? ? ? 8.254409e-02 ? ?3.740984e+00 ? ?-5.550637e+00 > ? ? ? ?Atom coordinates: ? ? ? 197 ? ? C ? ? ? -5.878432e-02 ? 7.052581e+00 ? ?-1.512598e+01 ? ? ? ? ? -3.110732e-02 ? 3.732065e+00 ? ?-8.004322e+00 > ? ? ? ?Atom coordinates: ? ? ? 198 ? ? C ? ? ? -2.900000e-01 ? 7.059093e+00 ? ?-1.977280e+01 ? ? ? ? ? -1.534614e-01 ? 3.735511e+00 ? ?-1.046331e+01 > ? ? ? ?Atom coordinates: ? ? ? 199 ? ? C ? ? ? -4.995876e-01 ? 7.020102e+00 ? ?-2.442959e+01 ? ? ? ? ? -2.643703e-01 ? 3.714878e+00 ? ?-1.292758e+01 > ? ? ? ?Atom coordinates: ? ? ? 200 ? ? C ? ? ? -7.135357e-01 ? 6.979393e+00 ? ?-2.905206e+01 ? ? ? ? ? -3.775868e-01 ? 3.693336e+00 ? ?-1.537369e+01 > ? ? ? ?Atom coordinates: ? ? ? 201 ? ? C ? ? ? -9.585088e-01 ? 6.922811e+00 ? ?-3.372118e+01 ? ? ? ? ? -5.072210e-01 ? 3.663394e+00 ? ?-1.784448e+01 > ? ? ? ?Atom coordinates: ? ? ? 202 ? ? C ? ? ? -3.021403e+00 ? 6.408157e+00 ? ?5.962306e+00 ? ? ? ? ? ?-1.598858e+00 ? 3.391051e+00 ? ?3.155116e+00 > ? ? ? ?Atom coordinates: ? ? ? 203 ? ? C ? ? ? -4.273405e+00 ? 5.657618e+00 ? ?3.711277e+00 ? ? ? ? ? ?-2.261388e+00 ? 2.993883e+00 ? ?1.963923e+00 > ? ? ? ?Atom coordinates: ? ? ? 204 ? ? C ? ? ? -6.081212e+00 ? 3.674265e+00 ? ?3.840581e+00 ? ? ? ? ? ?-3.218039e+00 ? 1.944337e+00 ? ?2.032348e+00 > ? ? ? ?Atom coordinates: ? ? ? 205 ? ? C ? ? ? -6.698869e+00 ? 2.344842e+00 ? ?1.589565e+00 ? ? ? ? ? ?-3.544889e+00 ? 1.240837e+00 ? ?8.411617e-01 > ? ? ? ?Atom coordinates: ? ? ? 206 ? ? C ? ? ? -7.105148e+00 ? -2.999149e-01 ? 1.725979e+00 ? ? ? ? ? ?-3.759883e+00 ? -1.587081e-01 ? 9.133489e-01 > ? ? ? ?Atom coordinates: ? ? ? 207 ? ? C ? ? ? -6.884563e+00 ? -1.759037e+00 ? -5.242534e-01 ? ? ? ? ? -3.643154e+00 ? -9.308421e-01 ? -2.774229e-01 > ? ? ? ?Atom coordinates: ? ? ? 208 ? ? C ? ? ? -5.759964e+00 ? -4.183006e+00 ? -3.805221e-01 ? ? ? ? ? -3.048042e+00 ? -2.213551e+00 ? -2.013636e-01 > ? ? ? ?Atom coordinates: ? ? ? 209 ? ? C ? ? ? -4.773183e+00 ? -5.285972e+00 ? -2.626595e+00 ? ? ? ? ? -2.525860e+00 ? -2.797216e+00 ? -1.389934e+00 > ? ? ? ?Atom coordinates: ? ? ? 210 ? ? C ? ? ? -2.488854e+00 ? -6.684404e+00 ? -2.477730e+00 ? ? ? ? ? -1.317045e+00 ? -3.537234e+00 ? -1.311158e+00 > ? ? ? ?Atom coordinates: ? ? ? 211 ? ? C ? ? ? -1.057996e+00 ? -7.059244e+00 ? -4.717517e+00 ? ? ? ? ? -5.598676e-01 ? -3.735591e+00 ? -2.496402e+00 > ? ? ? ?Atom coordinates: ? ? ? 212 ? ? C ? ? ? 1.623080e+00 ? ?-6.958966e+00 ? -4.566921e+00 ? ? ? ? ? 8.588970e-01 ? ?-3.682526e+00 ? -2.416711e+00 > ? ? ? ?Atom coordinates: ? ? ? 213 ? ? C ? ? ? 3.022054e+00 ? ?-6.474685e+00 ? -6.806439e+00 ? ? ? ? ? 1.599202e+00 ? ?-3.426256e+00 ? -3.601812e+00 > ? ? ? ?Atom coordinates: ? ? ? 214 ? ? C ? ? ? 5.192567e+00 ? ?-4.912698e+00 ? -6.657555e+00 ? ? ? ? ? 2.747788e+00 ? ?-2.599688e+00 ? -3.523027e+00 > ? ? ? ?Atom coordinates: ? ? ? 215 ? ? C ? ? ? 6.097633e+00 ? ?-3.738991e+00 ? -8.906943e+00 ? ? ? ? ? 3.226729e+00 ? ?-1.978589e+00 ? -4.713351e+00 > ? ? ? ?Atom coordinates: ? ? ? 216 ? ? C ? ? ? 7.037548e+00 ? ?-1.240095e+00 ? -8.763674e+00 ? ? ? ? ? 3.724110e+00 ? ?-6.562302e-01 ? -4.637536e+00 > ? ? ? ?Atom coordinates: ? ? ? 217 ? ? C ? ? ? 7.157832e+00 ? ?2.284187e-01 ? ?-1.101411e+01 ? ? ? ? ? 3.787761e+00 ? ?1.208739e-01 ? ?-5.828417e+00 > ? ? ? ?Atom coordinates: ? ? ? 218 ? ? C ? ? ? 6.552190e+00 ? ?2.843456e+00 ? ?-1.087925e+01 ? ? ? ? ? 3.467269e+00 ? ?1.504692e+00 ? ?-5.757049e+00 > ? ? ? ?Atom coordinates: ? ? ? 219 ? ? C ? ? ? 5.833876e+00 ? ?4.114776e+00 ? ?-1.312285e+01 ? ? ? ? ? 3.087154e+00 ? ?2.177446e+00 ? ?-6.944312e+00 > ? ? ? ?Atom coordinates: ? ? ? 220 ? ? C ? ? ? 3.879865e+00 ? ?5.956313e+00 ? ?-1.299496e+01 ? ? ? ? ? 2.053136e+00 ? ?3.151945e+00 ? ?-6.876638e+00 > ? ? ? ?Atom coordinates: ? ? ? 221 ? ? C ? ? ? 2.567899e+00 ? ?6.600969e+00 ? ?-1.525224e+01 ? ? ? ? ? 1.358874e+00 ? ?3.493083e+00 ? ?-8.071140e+00 > ? ? ? ?Atom coordinates: ? ? ? 222 ? ? C ? ? ? 3.696742e+00 ? ?6.081456e+00 ? ?-1.765188e+01 ? ? ? ? ? 1.956232e+00 ? ?3.218168e+00 ? ?-9.340973e+00 > ? ? ? ?Atom coordinates: ? ? ? 223 ? ? C ? ? ? 2.379051e+00 ? ?6.696324e+00 ? ?-1.989673e+01 ? ? ? ? ? 1.258939e+00 ? ?3.543542e+00 ? ?-1.052890e+01 > ? ? ? ?Atom coordinates: ? ? ? 224 ? ? C ? ? ? 3.511227e+00 ? ?6.185433e+00 ? ?-2.228258e+01 ? ? ? ? ? 1.858061e+00 ? ?3.273190e+00 ? ?-1.179143e+01 > ? ? ? ?Atom coordinates: ? ? ? 225 ? ? C ? ? ? 2.157857e+00 ? ?6.757075e+00 ? ?-2.455433e+01 ? ? ? ? ? 1.141889e+00 ? ?3.575690e+00 ? ?-1.299359e+01 > ? ? ? ?Atom coordinates: ? ? ? 226 ? ? C ? ? ? 3.317878e+00 ? ?6.320973e+00 ? ?-2.693135e+01 ? ? ? ? ? 1.755745e+00 ? ?3.344915e+00 ? ?-1.425146e+01 > ? ? ? ?Atom coordinates: ? ? ? 227 ? ? C ? ? ? 1.943139e+00 ? ?6.791916e+00 ? ?-2.917591e+01 ? ? ? ? ? 1.028265e+00 ? ?3.594127e+00 ? ?-1.543923e+01 > ? ? ? ?Atom coordinates: ? ? ? 228 ? ? C ? ? ? 3.112792e+00 ? ?6.353641e+00 ? ?-3.159120e+01 ? ? ? ? ? 1.647218e+00 ? ?3.362202e+00 ? ?-1.671734e+01 > ? ? ? ?Atom coordinates: ? ? ? 229 ? ? C ? ? ? 1.744991e+00 ? ?6.827771e+00 ? ?-3.382881e+01 ? ? ? ? ? 9.234095e-01 ? ?3.613101e+00 ? ?-1.790143e+01 > ? ? ? ?Atom coordinates: ? ? ? 230 ? ? C ? ? ? 2.936639e+00 ? ?6.471522e+00 ? ?-3.619737e+01 ? ? ? ? ? 1.554003e+00 ? ?3.424582e+00 ? ?-1.915482e+01 > ? ? ? ?Atom coordinates: ? ? ? 231 ? ? C ? ? ? -3.214738e+00 ? 6.300812e+00 ? ?1.321988e+00 ? ? ? ? ? ?-1.701166e+00 ? 3.334246e+00 ? ?6.995656e-01 > ? ? ? ?Atom coordinates: ? ? ? 232 ? ? C ? ? ? -4.442504e+00 ? 5.501095e+00 ? ?-9.355355e-01 ? ? ? ? ? -2.350872e+00 ? 2.911054e+00 ? ?-4.950641e-01 > ? ? ? ?Atom coordinates: ? ? ? 233 ? ? C ? ? ? -6.174395e+00 ? 3.464416e+00 ? ?-8.052619e-01 ? ? ? ? ? -3.267349e+00 ? 1.833290e+00 ? ?-4.261263e-01 > ? ? ? ?Atom coordinates: ? ? ? 234 ? ? C ? ? ? -6.757469e+00 ? 2.117111e+00 ? ?-3.057887e+00 ? ? ? ? ? -3.575898e+00 ? 1.120327e+00 ? ?-1.618164e+00 > ? ? ? ?Atom coordinates: ? ? ? 235 ? ? C ? ? ? -7.072855e+00 ? -5.449841e-01 ? -2.921121e+00 ? ? ? ? ? -3.742794e+00 ? -2.883931e-01 ? -1.545791e+00 > ? ? ? ?Atom coordinates: ? ? ? 236 ? ? C ? ? ? -6.807491e+00 ? -1.991609e+00 ? -5.165240e+00 ? ? ? ? ? -3.602369e+00 ? -1.053914e+00 ? -2.733327e+00 > ? ? ? ?Atom coordinates: ? ? ? 237 ? ? C ? ? ? -5.596470e+00 ? -4.385142e+00 ? -5.021725e+00 ? ? ? ? ? -2.961524e+00 ? -2.320517e+00 ? -2.657382e+00 > ? ? ? ?Atom coordinates: ? ? ? 238 ? ? C ? ? ? -4.564397e+00 ? -5.444085e+00 ? -7.264346e+00 ? ? ? ? ? -2.415375e+00 ? -2.880886e+00 ? -3.844126e+00 > ? ? ? ?Atom coordinates: ? ? ? 239 ? ? C ? ? ? -2.239705e+00 ? -6.760965e+00 ? -7.115303e+00 ? ? ? ? ? -1.185201e+00 ? -3.577749e+00 ? -3.765256e+00 > ? ? ? ?Atom coordinates: ? ? ? 240 ? ? C ? ? ? -7.897294e-01 ? -7.084501e+00 ? -9.363647e+00 ? ? ? ? ? -4.179068e-01 ? -3.748957e+00 ? -4.955028e+00 > ? ? ? ?Atom coordinates: ? ? ? 241 ? ? C ? ? ? 1.874421e+00 ? ?-6.892480e+00 ? -9.212521e+00 ? ? ? ? ? 9.919009e-01 ? ?-3.647343e+00 ? -4.875056e+00 > ? ? ? ?Atom coordinates: ? ? ? 242 ? ? C ? ? ? 3.262468e+00 ? ?-6.377341e+00 ? -1.145518e+01 ? ? ? ? ? 1.726424e+00 ? ?-3.374743e+00 ? -6.061822e+00 > ? ? ? ?Atom coordinates: ? ? ? 243 ? ? C ? ? ? 5.387612e+00 ? ?-4.733885e+00 ? -1.130675e+01 ? ? ? ? ? 2.851001e+00 ? ?-2.505064e+00 ? -5.983275e+00 > ? ? ? ?Atom coordinates: ? ? ? 244 ? ? C ? ? ? 6.246612e+00 ? ?-3.536574e+00 ? -1.354242e+01 ? ? ? ? ? 3.305565e+00 ? ?-1.871474e+00 ? -7.166341e+00 > ? ? ? ?Atom coordinates: ? ? ? 245 ? ? C ? ? ? 7.106575e+00 ? ?-9.971710e-01 ? -1.339986e+01 ? ? ? ? ? 3.760637e+00 ? ?-5.276801e-01 ? -7.090898e+00 > ? ? ? ?Atom coordinates: ? ? ? 246 ? ? C ? ? ? 7.153940e+00 ? ?4.777426e-01 ? ?-1.565261e+01 ? ? ? ? ? 3.785702e+00 ? ?2.528105e-01 ? ?-8.283002e+00 > ? ? ? ?Atom coordinates: ? ? ? 247 ? ? C ? ? ? 6.466003e+00 ? ?3.051495e+00 ? ?-1.551745e+01 ? ? ? ? ? 3.421661e+00 ? ?1.614781e+00 ? ?-8.211482e+00 > ? ? ? ?Atom coordinates: ? ? ? 248 ? ? C ? ? ? 5.710452e+00 ? ?4.312131e+00 ? ?-1.777955e+01 ? ? ? ? ? 3.021841e+00 ? ?2.281881e+00 ? ?-9.408532e+00 > ? ? ? ?Atom coordinates: ? ? ? 249 ? ? C ? ? ? 6.393725e+00 ? ?3.285769e+00 ? ?-2.015816e+01 ? ? ? ? ? 3.383413e+00 ? ?1.738754e+00 ? ?-1.066724e+01 > ? ? ? ?Atom coordinates: ? ? ? 250 ? ? C ? ? ? 5.569484e+00 ? ?4.497637e+00 ? ?-2.241126e+01 ? ? ? ? ? 2.947244e+00 ? ?2.380047e+00 ? ?-1.185953e+01 > ? ? ? ?Atom coordinates: ? ? ? 251 ? ? C ? ? ? 6.299551e+00 ? ?3.492977e+00 ? ?-2.481996e+01 ? ? ? ? ? 3.333579e+00 ? ?1.848404e+00 ? ?-1.313416e+01 > ? ? ? ?Atom coordinates: ? ? ? 252 ? ? C ? ? ? 5.467834e+00 ? ?4.684209e+00 ? ?-2.705813e+01 ? ? ? ? ? 2.893453e+00 ? ?2.478777e+00 ? ?-1.431854e+01 > ? ? ? ?Atom coordinates: ? ? ? 253 ? ? C ? ? ? 6.185807e+00 ? ?3.673322e+00 ? ?-2.944578e+01 ? ? ? ? ? 3.273388e+00 ? ?1.943838e+00 ? ?-1.558204e+01 > ? ? ? ?Atom coordinates: ? ? ? 254 ? ? C ? ? ? 5.292373e+00 ? ?4.823106e+00 ? ?-3.173442e+01 ? ? ? ? ? 2.800603e+00 ? ?2.552278e+00 ? ?-1.679313e+01 > ? ? ? ?Atom coordinates: ? ? ? 255 ? ? C ? ? ? 6.116233e+00 ? ?3.923520e+00 ? ?-3.412354e+01 ? ? ? ? ? 3.236571e+00 ? ?2.076237e+00 ? ?-1.805740e+01 > ? ? ? ?Atom coordinates: ? ? ? 256 ? ? C ? ? ? 5.177483e+00 ? ?5.097885e+00 ? ?-3.630922e+01 ? ? ? ? ? 2.739806e+00 ? ?2.697684e+00 ? ?-1.921401e+01 > ? ? ? ?Atom coordinates: ? ? ? 257 ? ? C ? ? ? -3.412584e+00 ? 6.189923e+00 ? ?-3.326073e+00 ? ? ? ? ? -1.805861e+00 ? 3.275566e+00 ? ?-1.760082e+00 > ? ? ? ?Atom coordinates: ? ? ? 258 ? ? C ? ? ? -4.607852e+00 ? 5.351341e+00 ? ?-5.576690e+00 ? ? ? ? ? -2.438370e+00 ? 2.831808e+00 ? ?-2.951057e+00 > ? ? ? ?Atom coordinates: ? ? ? 259 ? ? C ? ? ? -6.275121e+00 ? 3.250943e+00 ? ?-5.446242e+00 ? ? ? ? ? -3.320651e+00 ? 1.720325e+00 ? ?-2.882027e+00 > ? ? ? ?Atom coordinates: ? ? ? 260 ? ? C ? ? ? -6.799741e+00 ? 1.878677e+00 ? ?-7.697443e+00 ? ? ? ? ? -3.598268e+00 ? 9.941528e-01 ? ?-4.073311e+00 > ? ? ? ?Atom coordinates: ? ? ? 261 ? ? C ? ? ? -7.024193e+00 ? -7.824172e-01 ? -7.559868e+00 ? ? ? ? ? -3.717043e+00 ? -4.140374e-01 ? -4.000510e+00 > ? ? ? ?Atom coordinates: ? ? ? 262 ? ? C ? ? ? -6.709991e+00 ? -2.226271e+00 ? -9.813464e+00 ? ? ? ? ? -3.550774e+00 ? -1.178092e+00 ? -5.193061e+00 > ? ? ? ?Atom coordinates: ? ? ? 263 ? ? C ? ? ? -5.420438e+00 ? -4.568817e+00 ? -9.669296e+00 ? ? ? ? ? -2.868372e+00 ? -2.417714e+00 ? -5.116771e+00 > ? ? ? ?Atom coordinates: ? ? ? 264 ? ? C ? ? ? -4.366684e+00 ? -5.602731e+00 ? -1.191116e+01 ? ? ? ? ? -2.310749e+00 ? -2.964837e+00 ? -6.303115e+00 > ? ? ? ?Atom coordinates: ? ? ? 265 ? ? C ? ? ? -1.983433e+00 ? -6.845332e+00 ? -1.176274e+01 ? ? ? ? ? -1.049588e+00 ? -3.622394e+00 ? -6.224574e+00 > ? ? ? ?Atom coordinates: ? ? ? 266 ? ? C ? ? ? -5.292834e-01 ? -7.109245e+00 ? -1.399745e+01 ? ? ? ? ? -2.800847e-01 ? -3.762050e+00 ? -7.407130e+00 > ? ? ? ?Atom coordinates: ? ? ? 267 ? ? C ? ? ? 2.132158e+00 ? ?-6.827812e+00 ? -1.384660e+01 ? ? ? ? ? 1.128290e+00 ? ?-3.613122e+00 ? -7.327305e+00 > ? ? ? ?Atom coordinates: ? ? ? 268 ? ? C ? ? ? 3.499719e+00 ? ?-6.244689e+00 ? -1.609656e+01 ? ? ? ? ? 1.851971e+00 ? ?-3.304547e+00 ? -8.517931e+00 > ? ? ? ?Atom coordinates: ? ? ? 269 ? ? C ? ? ? 5.550443e+00 ? ?-4.545167e+00 ? -1.594723e+01 ? ? ? ? ? 2.937168e+00 ? ?-2.405199e+00 ? -8.438912e+00 > ? ? ? ?Atom coordinates: ? ? ? 270 ? ? C ? ? ? 6.390153e+00 ? ?-3.325936e+00 ? -1.819798e+01 ? ? ? ? ? 3.381523e+00 ? ?-1.760010e+00 ? -9.629954e+00 > ? ? ? ?Atom coordinates: ? ? ? 271 ? ? C ? ? ? 7.162764e+00 ? ?-7.531501e-01 ? -1.805581e+01 ? ? ? ? ? 3.790372e+00 ? ?-3.985499e-01 ? -9.554721e+00 > ? ? ? ?Atom coordinates: ? ? ? 272 ? ? C ? ? ? 7.176416e+00 ? ?7.109716e-01 ? ?-2.029045e+01 ? ? ? ? ? 3.797596e+00 ? ?3.762300e-01 ? ?-1.073724e+01 > ? ? ? ?Atom coordinates: ? ? ? 273 ? ? C ? ? ? 7.191907e+00 ? ?-5.214838e-01 ? -2.268853e+01 ? ? ? ? ? 3.805793e+00 ? ?-2.759573e-01 ? -1.200625e+01 > ? ? ? ?Atom coordinates: ? ? ? 274 ? ? C ? ? ? 7.171452e+00 ? ?9.569976e-01 ? ?-2.495157e+01 ? ? ? ? ? 3.794969e+00 ? ?5.064213e-01 ? ?-1.320380e+01 > ? ? ? ?Atom coordinates: ? ? ? 275 ? ? C ? ? ? 7.257948e+00 ? ?-2.651139e-01 ? -2.732632e+01 ? ? ? ? ? 3.840741e+00 ? ?-1.402923e-01 ? -1.446047e+01 > ? ? ? ?Atom coordinates: ? ? ? 276 ? ? C ? ? ? 7.123682e+00 ? ?1.196143e+00 ? ?-2.957499e+01 ? ? ? ? ? 3.769690e+00 ? ?6.329714e-01 ? ?-1.565041e+01 > ? ? ? ?Atom coordinates: ? ? ? 277 ? ? C ? ? ? 7.252983e+00 ? ?-1.792042e-02 ? -3.200231e+01 ? ? ? ? ? 3.838113e+00 ? ?-9.483079e-03 ? -1.693489e+01 > ? ? ? ?Atom coordinates: ? ? ? 278 ? ? C ? ? ? 7.207226e+00 ? ?1.418424e+00 ? ?-3.422954e+01 ? ? ? ? ? 3.813900e+00 ? ?7.505978e-01 ? ?-1.811349e+01 > ? ? ? ?Atom coordinates: ? ? ? 279 ? ? C ? ? ? 7.558111e+00 ? ?1.077230e-01 ? ?-3.654732e+01 ? ? ? ? ? 3.999580e+00 ? ?5.700457e-02 ? ?-1.934001e+01 > ? ? ? ?Atom coordinates: ? ? ? 280 ? ? C ? ? ? -3.592801e+00 ? 6.063974e+00 ? ?-7.967707e+00 ? ? ? ? ? -1.901228e+00 ? 3.208917e+00 ? ?-4.216329e+00 > ? ? ? ?Atom coordinates: ? ? ? 281 ? ? C ? ? ? -4.767815e+00 ? 5.186607e+00 ? ?-1.022783e+01 ? ? ? ? ? -2.523019e+00 ? 2.744634e+00 ? ?-5.412334e+00 > ? ? ? ?Atom coordinates: ? ? ? 282 ? ? C ? ? ? -6.359366e+00 ? 3.032899e+00 ? ?-1.009643e+01 ? ? ? ? ? -3.365231e+00 ? 1.604941e+00 ? ?-5.342799e+00 > ? ? ? ?Atom coordinates: ? ? ? 283 ? ? C ? ? ? -6.850344e+00 ? 1.652850e+00 ? ?-1.234233e+01 ? ? ? ? ? -3.625046e+00 ? 8.746505e-01 ? ?-6.531282e+00 > ? ? ? ?Atom coordinates: ? ? ? 284 ? ? C ? ? ? -6.984627e+00 ? -1.032102e+00 ? -1.220524e+01 ? ? ? ? ? -3.696105e+00 ? -5.461647e-01 ? -6.458737e+00 > ? ? ? ?Atom coordinates: ? ? ? 285 ? ? C ? ? ? -6.608724e+00 ? -2.455360e+00 ? -1.444682e+01 ? ? ? ? ? -3.497186e+00 ? -1.299321e+00 ? -7.644926e+00 > ? ? ? ?Atom coordinates: ? ? ? 286 ? ? C ? ? ? -5.241881e+00 ? -4.751613e+00 ? -1.430249e+01 ? ? ? ? ? -2.773884e+00 ? -2.514445e+00 ? -7.568551e+00 > ? ? ? ?Atom coordinates: ? ? ? 287 ? ? C ? ? ? -4.136765e+00 ? -5.743377e+00 ? -1.655654e+01 ? ? ? ? ? -2.189082e+00 ? -3.039264e+00 ? -8.761345e+00 > ? ? ? ?Atom coordinates: ? ? ? 288 ? ? C ? ? ? -1.731971e+00 ? -6.892565e+00 ? -1.640705e+01 ? ? ? ? ? -9.165193e-01 ? -3.647388e+00 ? -8.682235e+00 > ? ? ? ?Atom coordinates: ? ? ? 289 ? ? C ? ? ? -2.702726e-01 ? -7.133198e+00 ? -1.865207e+01 ? ? ? ? ? -1.430221e-01 ? -3.774726e+00 ? -9.870253e+00 > ? ? ? ?Atom coordinates: ? ? ? 290 ? ? C ? ? ? 2.393610e+00 ? ?-6.756672e+00 ? -1.850160e+01 ? ? ? ? ? 1.266644e+00 ? ?-3.575477e+00 ? -9.790626e+00 > ? ? ? ?Atom coordinates: ? ? ? 291 ? ? C ? ? ? 3.731630e+00 ? ?-6.138303e+00 ? -2.072929e+01 ? ? ? ? ? 1.974693e+00 ? ?-3.248250e+00 ? -1.096947e+01 > ? ? ? ?Atom coordinates: ? ? ? 292 ? ? C ? ? ? 5.742138e+00 ? ?-4.358034e+00 ? -2.058113e+01 ? ? ? ? ? 3.038609e+00 ? ?-2.306172e+00 ? -1.089106e+01 > ? ? ? ?Atom coordinates: ? ? ? 293 ? ? C ? ? ? 6.511886e+00 ? ?-3.090607e+00 ? -2.283107e+01 ? ? ? ? ? 3.445941e+00 ? ?-1.635479e+00 ? -1.208168e+01 > ? ? ? ?Atom coordinates: ? ? ? 294 ? ? C ? ? ? 5.915264e+00 ? ?-4.160985e+00 ? -2.524302e+01 ? ? ? ? ? 3.130223e+00 ? ?-2.201898e+00 ? -1.335803e+01 > ? ? ? ?Atom coordinates: ? ? ? 295 ? ? C ? ? ? 6.652370e+00 ? ?-2.893454e+00 ? -2.746509e+01 ? ? ? ? ? 3.520283e+00 ? ?-1.531150e+00 ? -1.453390e+01 > ? ? ? ?Atom coordinates: ? ? ? 296 ? ? C ? ? ? 6.029016e+00 ? ?-3.945298e+00 ? -2.986934e+01 ? ? ? ? ? 3.190418e+00 ? ?-2.087762e+00 ? -1.580618e+01 > ? ? ? ?Atom coordinates: ? ? ? 297 ? ? C ? ? ? 6.739796e+00 ? ?-2.658972e+00 ? -3.214344e+01 ? ? ? ? ? 3.566547e+00 ? ?-1.407067e+00 ? -1.700957e+01 > ? ? ? ?Atom coordinates: ? ? ? 298 ? ? C ? ? ? 6.265662e+00 ? ?-3.766046e+00 ? -3.451356e+01 ? ? ? ? ? 3.315646e+00 ? ?-1.992906e+00 ? -1.826379e+01 > ? ? ? ?Atom coordinates: ? ? ? 299 ? ? C ? ? ? 7.114284e+00 ? ?-2.429684e+00 ? -3.668492e+01 ? ? ? ? ? 3.764717e+00 ? ?-1.285733e+00 ? -1.941282e+01 > ? ? ? ?Atom coordinates: ? ? ? 300 ? ? C ? ? ? -1.294859e+00 ? 6.941236e+00 ? ?-1.273758e+01 ? ? ? ? ? -6.852097e-01 ? 3.673144e+00 ? ?-6.740435e+00 > ? ? ? ?Atom coordinates: ? ? ? 301 ? ? C ? ? ? -3.789460e+00 ? 5.941585e+00 ? ?-1.261177e+01 ? ? ? ? ? -2.005296e+00 ? 3.144151e+00 ? ?-6.673863e+00 > ? ? ? ?Atom coordinates: ? ? ? 302 ? ? C ? ? ? -4.919194e+00 ? 5.011194e+00 ? ?-1.486307e+01 ? ? ? ? ? -2.603125e+00 ? 2.651809e+00 ? ?-7.865196e+00 > ? ? ? ?Atom coordinates: ? ? ? 303 ? ? C ? ? ? -6.433520e+00 ? 2.813354e+00 ? ?-1.473078e+01 ? ? ? ? ? -3.404472e+00 ? 1.488763e+00 ? ?-7.795193e+00 > ? ? ? ?Atom coordinates: ? ? ? 304 ? ? C ? ? ? -6.874388e+00 ? 1.405410e+00 ? ?-1.699217e+01 ? ? ? ? ? -3.637770e+00 ? 7.437111e-01 ? ?-8.991871e+00 > ? ? ? ?Atom coordinates: ? ? ? 305 ? ? C ? ? ? -6.915179e+00 ? -1.263521e+00 ? -1.685364e+01 ? ? ? ? ? -3.659355e+00 ? -6.686264e-01 ? -8.918560e+00 > ? ? ? ?Atom coordinates: ? ? ? 306 ? ? C ? ? ? -6.518830e+00 ? -2.680989e+00 ? -1.909911e+01 ? ? ? ? ? -3.449616e+00 ? -1.418718e+00 ? -1.010681e+01 > ? ? ? ?Atom coordinates: ? ? ? 307 ? ? C ? ? ? -5.060186e+00 ? -4.944803e+00 ? -1.895547e+01 ? ? ? ? ? -2.677735e+00 ? -2.616677e+00 ? -1.003080e+01 > ? ? ? ?Atom coordinates: ? ? ? 308 ? ? C ? ? ? -3.927547e+00 ? -5.885782e+00 ? -2.118664e+01 ? ? ? ? ? -2.078368e+00 ? -3.114622e+00 ? -1.121149e+01 > ? ? ? ?Atom coordinates: ? ? ? 309 ? ? C ? ? ? -1.472868e+00 ? -6.959277e+00 ? -2.103741e+01 ? ? ? ? ? -7.794083e-01 ? -3.682691e+00 ? -1.113252e+01 > ? ? ? ?Atom coordinates: ? ? ? 310 ? ? C ? ? ? 7.805670e-03 ? ?-7.117150e+00 ? -2.329043e+01 ? ? ? ? ? 4.130583e-03 ? ?-3.766234e+00 ? -1.232476e+01 > ? ? ? ?Atom coordinates: ? ? ? 311 ? ? C ? ? ? 2.624319e+00 ? ?-6.656906e+00 ? -2.313856e+01 ? ? ? ? ? 1.388730e+00 ? ?-3.522683e+00 ? -1.224440e+01 > ? ? ? ?Atom coordinates: ? ? ? 312 ? ? C ? ? ? 3.964092e+00 ? ?-6.013858e+00 ? -2.539112e+01 ? ? ? ? ? 2.097707e+00 ? ?-3.182396e+00 ? -1.343640e+01 > ? ? ? ?Atom coordinates: ? ? ? 313 ? ? C ? ? ? 2.889734e+00 ? ?-6.575393e+00 ? -2.776738e+01 ? ? ? ? ? 1.529181e+00 ? ?-3.479548e+00 ? -1.469386e+01 > ? ? ? ?Atom coordinates: ? ? ? 314 ? ? C ? ? ? 4.170021e+00 ? ?-5.822675e+00 ? -3.001897e+01 ? ? ? ? ? 2.206680e+00 ? ?-3.081227e+00 ? -1.588536e+01 > ? ? ? ?Atom coordinates: ? ? ? 315 ? ? C ? ? ? 3.132424e+00 ? ?-6.432531e+00 ? -3.244512e+01 ? ? ? ? ? 1.657607e+00 ? ?-3.403949e+00 ? -1.716922e+01 > ? ? ? ?Atom coordinates: ? ? ? 316 ? ? C ? ? ? 4.422427e+00 ? ?-5.753914e+00 ? -3.466230e+01 ? ? ? ? ? 2.340248e+00 ? ?-3.044840e+00 ? -1.834250e+01 > ? ? ? ?Atom coordinates: ? ? ? 317 ? ? C ? ? ? 3.383084e+00 ? ?-6.598397e+00 ? -3.700075e+01 ? ? ? ? ? 1.790251e+00 ? ?-3.491721e+00 ? -1.957995e+01 > ? ? ? ?Atom coordinates: ? ? ? 318 ? ? C ? ? ? -1.514528e+00 ? 6.878748e+00 ? ?-1.739308e+01 ? ? ? ? ? -8.014539e-01 ? 3.640077e+00 ? ?-9.204022e+00 > ? ? ? ?Atom coordinates: ? ? ? 319 ? ? C ? ? ? -3.961222e+00 ? 5.800060e+00 ? ?-1.726541e+01 ? ? ? ? ? -2.096188e+00 ? 3.069260e+00 ? ?-9.136462e+00 > ? ? ? ?Atom coordinates: ? ? ? 320 ? ? C ? ? ? -5.074340e+00 ? 4.855519e+00 ? ?-1.951228e+01 ? ? ? ? ? -2.685225e+00 ? 2.569430e+00 ? ?-1.032545e+01 > ? ? ? ?Atom coordinates: ? ? ? 321 ? ? C ? ? ? -6.526841e+00 ? 2.585777e+00 ? ?-1.938113e+01 ? ? ? ? ? -3.453855e+00 ? 1.368334e+00 ? ?-1.025605e+01 > ? ? ? ?Atom coordinates: ? ? ? 322 ? ? C ? ? ? -6.902339e+00 ? 1.169441e+00 ? ?-2.162118e+01 ? ? ? ? ? -3.652561e+00 ? 6.188413e-01 ? ?-1.144144e+01 > ? ? ? ?Atom coordinates: ? ? ? 323 ? ? C ? ? ? -6.854611e+00 ? -1.503423e+00 ? -2.148254e+01 ? ? ? ? ? -3.627304e+00 ? -7.955774e-01 ? -1.136807e+01 > ? ? ? ?Atom coordinates: ? ? ? 324 ? ? C ? ? ? -6.380529e+00 ? -2.908998e+00 ? -2.374352e+01 ? ? ? ? ? -3.376431e+00 ? -1.539375e+00 ? -1.256453e+01 > ? ? ? ?Atom coordinates: ? ? ? 325 ? ? C ? ? ? -4.863353e+00 ? -5.092182e+00 ? -2.359815e+01 ? ? ? ? ? -2.573575e+00 ? -2.694667e+00 ? -1.248760e+01 > ? ? ? ?Atom coordinates: ? ? ? 326 ? ? C ? ? ? -3.715256e+00 ? -6.026972e+00 ? -2.584803e+01 ? ? ? ? ? -1.966029e+00 ? -3.189336e+00 ? -1.367819e+01 > ? ? ? ?Atom coordinates: ? ? ? 327 ? ? C ? ? ? -1.208160e+00 ? -7.016999e+00 ? -2.569889e+01 ? ? ? ? ? -6.393305e-01 ? -3.713236e+00 ? -1.359927e+01 > ? ? ? ?Atom coordinates: ? ? ? 328 ? ? C ? ? ? 2.587360e-01 ? ?-7.128235e+00 ? -2.791914e+01 ? ? ? ? ? 1.369172e-01 ? ?-3.772099e+00 ? -1.477417e+01 > ? ? ? ?Atom coordinates: ? ? ? 329 ? ? C ? ? ? -9.534853e-01 ? -6.996037e+00 ? -3.033232e+01 ? ? ? ? ? -5.045627e-01 ? -3.702143e+00 ? -1.605117e+01 > ? ? ? ?Atom coordinates: ? ? ? 330 ? ? C ? ? ? 5.167087e-01 ? ?-7.082174e+00 ? -3.259975e+01 ? ? ? ? ? 2.734305e-01 ? ?-3.747725e+00 ? -1.725104e+01 > ? ? ? ?Atom coordinates: ? ? ? 331 ? ? C ? ? ? -6.784000e-01 ? -7.089793e+00 ? -3.497317e+01 ? ? ? ? ? -3.589938e-01 ? -3.751757e+00 ? -1.850701e+01 > ? ? ? ?Atom coordinates: ? ? ? 332 ? ? C ? ? ? 9.030569e-01 ? ?-7.265862e+00 ? -3.714960e+01 ? ? ? ? ? 4.778771e-01 ? ?-3.844929e+00 ? -1.965872e+01 > ? ? ? ?Atom coordinates: ? ? ? 333 ? ? C ? ? ? -1.726991e+00 ? 6.806405e+00 ? ?-2.202187e+01 ? ? ? ? ? -9.138844e-01 ? 3.601794e+00 ? ?-1.165347e+01 > ? ? ? ?Atom coordinates: ? ? ? 334 ? ? C ? ? ? -4.132021e+00 ? 5.655184e+00 ? ?-2.189463e+01 ? ? ? ? ? -2.186571e+00 ? 2.992594e+00 ? ?-1.158614e+01 > ? ? ? ?Atom coordinates: ? ? ? 335 ? ? C ? ? ? -5.213981e+00 ? 4.653072e+00 ? ?-2.416358e+01 ? ? ? ? ? -2.759120e+00 ? 2.462299e+00 ? ?-1.278682e+01 > ? ? ? ?Atom coordinates: ? ? ? 336 ? ? C ? ? ? -6.572467e+00 ? 2.362333e+00 ? ?-2.403034e+01 ? ? ? ? ? -3.478000e+00 ? 1.250093e+00 ? ?-1.271631e+01 > ? ? ? ?Atom coordinates: ? ? ? 337 ? ? C ? ? ? -6.940974e+00 ? 9.407007e-01 ? ?-2.628030e+01 ? ? ? ? ? -3.673005e+00 ? 4.977974e-01 ? ?-1.390694e+01 > ? ? ? ?Atom coordinates: ? ? ? 338 ? ? C ? ? ? -6.796074e+00 ? -1.754501e+00 ? -2.614238e+01 ? ? ? ? ? -3.596327e+00 ? -9.284422e-01 ? -1.383395e+01 > ? ? ? ?Atom coordinates: ? ? ? 339 ? ? C ? ? ? -6.272124e+00 ? -3.122859e+00 ? -2.836926e+01 ? ? ? ? ? -3.319065e+00 ? -1.652546e+00 ? -1.501237e+01 > ? ? ? ?Atom coordinates: ? ? ? 340 ? ? C ? ? ? -4.668292e+00 ? -5.271753e+00 ? -2.822355e+01 ? ? ? ? ? -2.470354e+00 ? -2.789691e+00 ? -1.493526e+01 > ? ? ? ?Atom coordinates: ? ? ? 341 ? ? C ? ? ? -3.440476e+00 ? -6.108611e+00 ? -3.048240e+01 ? ? ? ? ? -1.820622e+00 ? -3.232538e+00 ? -1.613059e+01 > ? ? ? ?Atom coordinates: ? ? ? 342 ? ? C ? ? ? -4.429723e+00 ? -5.418636e+00 ? -3.290170e+01 ? ? ? ? ? -2.344109e+00 ? -2.867418e+00 ? -1.741083e+01 > ? ? ? ?Atom coordinates: ? ? ? 343 ? ? C ? ? ? -3.255176e+00 ? -6.276575e+00 ? -3.512243e+01 ? ? ? ? ? -1.722565e+00 ? -3.321420e+00 ? -1.858599e+01 > ? ? ? ?Atom coordinates: ? ? ? 344 ? ? C ? ? ? -4.466766e+00 ? -5.690745e+00 ? -3.746447e+01 ? ? ? ? ? -2.363711e+00 ? -3.011413e+00 ? -1.982534e+01 > ? ? ? ?Atom coordinates: ? ? ? 345 ? ? C ? ? ? -1.933884e+00 ? 6.763345e+00 ? ?-2.667633e+01 ? ? ? ? ? -1.023367e+00 ? 3.579008e+00 ? ?-1.411651e+01 > ? ? ? ?Atom coordinates: ? ? ? 346 ? ? C ? ? ? -4.329927e+00 ? 5.515464e+00 ? ?-2.655131e+01 ? ? ? ? ? -2.291299e+00 ? 2.918658e+00 ? ?-1.405035e+01 > ? ? ? ?Atom coordinates: ? ? ? 347 ? ? C ? ? ? -5.350239e+00 ? 4.472752e+00 ? ?-2.878760e+01 ? ? ? ? ? -2.831224e+00 ? 2.366879e+00 ? ?-1.523374e+01 > ? ? ? ?Atom coordinates: ? ? ? 348 ? ? C ? ? ? -6.638499e+00 ? 2.130484e+00 ? ?-2.865419e+01 ? ? ? ? ? -3.512942e+00 ? 1.127404e+00 ? ?-1.516314e+01 > ? ? ? ?Atom coordinates: ? ? ? 349 ? ? C ? ? ? -6.894190e+00 ? 6.743070e-01 ? ?-3.092347e+01 ? ? ? ? ? -3.648248e+00 ? 3.568279e-01 ? ?-1.636399e+01 > ? ? ? ?Atom coordinates: ? ? ? 350 ? ? C ? ? ? -6.663639e+00 ? -1.957420e+00 ? -3.078311e+01 ? ? ? ? ? -3.526246e+00 ? -1.035822e+00 ? -1.628972e+01 > ? ? ? ?Atom coordinates: ? ? ? 351 ? ? C ? ? ? -6.125970e+00 ? -3.318832e+00 ? -3.304998e+01 ? ? ? ? ? -3.241724e+00 ? -1.756250e+00 ? -1.748929e+01 > ? ? ? ?Atom coordinates: ? ? ? 352 ? ? C ? ? ? -6.622169e+00 ? -2.223146e+00 ? -3.542159e+01 ? ? ? ? ? -3.504301e+00 ? -1.176438e+00 ? -1.874430e+01 > ? ? ? ?Atom coordinates: ? ? ? 353 ? ? C ? ? ? -6.119665e+00 ? -3.731229e+00 ? -3.760733e+01 ? ? ? ? ? -3.238387e+00 ? -1.974481e+00 ? -1.990094e+01 > ? ? ? ?Atom coordinates: ? ? ? 354 ? ? C ? ? ? -2.145654e+00 ? 6.625602e+00 ? ?-3.132722e+01 ? ? ? ? ? -1.135431e+00 ? 3.506117e+00 ? ?-1.657765e+01 > ? ? ? ?Atom coordinates: ? ? ? 355 ? ? C ? ? ? -4.450013e+00 ? 5.324967e+00 ? ?-3.120171e+01 ? ? ? ? ? -2.354845e+00 ? 2.817851e+00 ? ?-1.651123e+01 > ? ? ? ?Atom coordinates: ? ? ? 356 ? ? C ? ? ? -5.452302e+00 ? 4.281815e+00 ? ?-3.346908e+01 ? ? ? ? ? -2.885234e+00 ? 2.265839e+00 ? ?-1.771108e+01 > ? ? ? ?Atom coordinates: ? ? ? 357 ? ? C ? ? ? -6.672797e+00 ? 1.869004e+00 ? ?-3.333287e+01 ? ? ? ? ? -3.531092e+00 ? 9.890345e-01 ? ?-1.763899e+01 > ? ? ? ?Atom coordinates: ? ? ? 358 ? ? C ? ? ? -6.952796e+00 ? 4.495482e-01 ? ?-3.556073e+01 ? ? ? ? ? -3.679261e+00 ? 2.378906e-01 ? ?-1.881793e+01 > ? ? ? ?Atom coordinates: ? ? ? 359 ? ? C ? ? ? -6.919217e+00 ? 1.807998e+00 ? ?-3.790356e+01 ? ? ? ? ? -3.661492e+00 ? 9.567514e-01 ? ?-2.005770e+01 > ? ? ? ?Atom coordinates: ? ? ? 360 ? ? C ? ? ? -2.338384e+00 ? 6.567371e+00 ? ?-3.596699e+01 ? ? ? ? ? -1.237420e+00 ? 3.475303e+00 ? ?-1.903291e+01 > ? ? ? ?Atom coordinates: ? ? ? 361 ? ? C ? ? ? -1.059871e+00 ? 7.102249e+00 ? ?-3.830983e+01 ? ? ? ? ? -5.608595e-01 ? 3.758348e+00 ? ?-2.027269e+01 > ? ? ? ?Atom coordinates: ? ? ? 362 ? ? C ? ? ? -4.629358e+00 ? 5.177684e+00 ? ?-3.584140e+01 ? ? ? ? ? -2.449750e+00 ? 2.739912e+00 ? ?-1.896645e+01 > ? ? ? ?Atom coordinates: ? ? ? 363 ? ? C ? ? ? -5.806792e+00 ? 4.111959e+00 ? ?-3.803727e+01 ? ? ? ? ? -3.072822e+00 ? 2.175955e+00 ? ?-2.012846e+01 > ? ? ? ?Atom coordinates: ? ? ? 364 ? ? C ? ? ? -1.536033e+00 ? 7.070091e+00 ? ?3.842358e+01 ? ? ? ? ? ?-8.128334e-01 ? 3.741331e+00 ? ?2.033288e+01 > ? ? ? ?Atom coordinates: ? ? ? 365 ? ? C ? ? ? 1.492216e+00 ? ?7.080703e+00 ? ?-3.842344e+01 ? ? ? ? ? 7.896467e-01 ? ?3.746947e+00 ? ?-2.033281e+01 > ? ? ? ?Atom coordinates: ? ? ? 366 ? ? H ? ? ? 2.132793e+00 ? ?7.450997e+00 ? ?3.998246e+01 ? ? ? ? ? ?1.128625e+00 ? ?3.942898e+00 ? ?2.115780e+01 > ? ? ? ?Atom coordinates: ? ? ? 367 ? ? H ? ? ? 7.690968e+00 ? ?9.753070e-01 ? ?3.957129e+01 ? ? ? ? ? ?4.069885e+00 ? ?5.161102e-01 ? ?2.094022e+01 > ? ? ? ?Atom coordinates: ? ? ? 368 ? ? H ? ? ? 5.652255e+00 ? ?5.145389e+00 ? ?3.981246e+01 ? ? ? ? ? ?2.991044e+00 ? ?2.722823e+00 ? ?2.106784e+01 > ? ? ? ?Atom coordinates: ? ? ? 369 ? ? H ? ? ? 4.003076e+00 ? ?-6.719586e+00 ? 3.913658e+01 ? ? ? ? ? ?2.118336e+00 ? ?-3.555852e+00 ? 2.071019e+01 > ? ? ? ?Atom coordinates: ? ? ? 370 ? ? H ? ? ? 6.978869e+00 ? ?-3.165196e+00 ? 3.939285e+01 ? ? ? ? ? ?3.693058e+00 ? ?-1.674950e+00 ? 2.084580e+01 > ? ? ? ?Atom coordinates: ? ? ? 371 ? ? H ? ? ? -4.508408e+00 ? -6.605442e+00 ? 3.867589e+01 ? ? ? ? ? ?-2.385747e+00 ? -3.495449e+00 ? 2.046640e+01 > ? ? ? ?Atom coordinates: ? ? ? 372 ? ? H ? ? ? -3.164102e-02 ? -7.786149e+00 ? 3.894345e+01 ? ? ? ? ? ?-1.674370e-02 ? -4.120253e+00 ? 2.060798e+01 > ? ? ? ?Atom coordinates: ? ? ? 373 ? ? H ? ? ? -8.035668e+00 ? 1.113263e+00 ? ?3.823121e+01 ? ? ? ? ? ?-4.252292e+00 ? 5.891135e-01 ? ?2.023108e+01 > ? ? ? ?Atom coordinates: ? ? ? 374 ? ? H ? ? ? -7.223786e+00 ? -3.446224e+00 ? 3.847512e+01 ? ? ? ? ? ?-3.822663e+00 ? -1.823663e+00 ? 2.036016e+01 > ? ? ? ?Atom coordinates: ? ? ? 375 ? ? H ? ? ? -6.040786e+00 ? 4.650564e+00 ? ?3.813388e+01 ? ? ? ? ? ?-3.196646e+00 ? 2.460972e+00 ? ?2.017958e+01 > ? ? ? ?Atom coordinates: ? ? ? 376 ? ? H ? ? ? 6.012263e+00 ? ?4.689912e+00 ? ?-3.813382e+01 ? ? ? ? ? 3.181553e+00 ? ?2.481795e+00 ? ?-2.017955e+01 > ? ? ? ?Atom coordinates: ? ? ? 377 ? ? H ? ? ? 8.026130e+00 ? ?1.164217e+00 ? ?-3.823160e+01 ? ? ? ? ? 4.247245e+00 ? ?6.160773e-01 ? ?-2.023129e+01 > ? ? ? ?Atom coordinates: ? ? ? 378 ? ? H ? ? ? 7.243029e+00 ? ?-3.400323e+00 ? -3.847582e+01 ? ? ? ? ? 3.832846e+00 ? ?-1.799373e+00 ? -2.036052e+01 > ? ? ? ?Atom coordinates: ? ? ? 379 ? ? H ? ? ? 4.549279e+00 ? ?-6.578061e+00 ? -3.867562e+01 ? ? ? ? ? 2.407374e+00 ? ?-3.480960e+00 ? -2.046626e+01 > ? ? ? ?Atom coordinates: ? ? ? 380 ? ? H ? ? ? 8.064129e-02 ? ?-7.788688e+00 ? -3.894262e+01 ? ? ? ? ? 4.267353e-02 ? ?-4.121596e+00 ? -2.060755e+01 > ? ? ? ?Atom coordinates: ? ? ? 381 ? ? H ? ? ? -3.962163e+00 ? -6.746588e+00 ? -3.913634e+01 ? ? ? ? ? -2.096686e+00 ? -3.570141e+00 ? -2.071006e+01 > ? ? ? ?Atom coordinates: ? ? ? 382 ? ? H ? ? ? -6.956852e+00 ? -3.208189e+00 ? -3.939320e+01 ? ? ? ? ? -3.681407e+00 ? -1.697700e+00 ? -2.084598e+01 > ? ? ? ?Atom coordinates: ? ? ? 383 ? ? H ? ? ? -7.693721e+00 ? 9.254664e-01 ? ?-3.957184e+01 ? ? ? ? ? -4.071342e+00 ? 4.897357e-01 ? ?-2.094052e+01 > ? ? ? ?Atom coordinates: ? ? ? 384 ? ? H ? ? ? -2.178879e+00 ? 7.435792e+00 ? ?-3.998284e+01 ? ? ? ? ? -1.153013e+00 ? 3.934851e+00 ? ?-2.115801e+01 > ? ? ? ?Atom coordinates: ? ? ? 385 ? ? H ? ? ? -5.681562e+00 ? 5.108337e+00 ? ?-3.981317e+01 ? ? ? ? ? -3.006553e+00 ? 2.703215e+00 ? ?-2.106822e+01 > ? ? ? ?Atom coordinates: ? ? ? 386 ? ? H ? ? ? -2.532740e+00 ? 7.376850e+00 ? ?4.017463e+01 ? ? ? ? ? ?-1.340268e+00 ? 3.903661e+00 ? ?2.125950e+01 > ? ? ? ?Atom coordinates: ? ? ? 387 ? ? H ? ? ? 2.487091e+00 ? ?7.394529e+00 ? ?-4.017453e+01 ? ? ? ? ? 1.316112e+00 ? ?3.913016e+00 ? ?-2.125945e+01 > ? ? ? ?Atom coordinates: ? ? ? 388 ? ? C ? ? ? 5.326875e+00 ? ?1.240795e+01 ? ?-1.359682e+01 ? ? ? ? ? 2.818861e+00 ? ?6.566006e+00 ? ?-7.195125e+00 > ? ? ? ?Atom coordinates: ? ? ? 389 ? ? C ? ? ? 4.586498e+00 ? ?1.273513e+01 ? ?-1.113792e+01 ? ? ? ? ? 2.427070e+00 ? ?6.739141e+00 ? ?-5.893936e+00 > ? ? ? ?Atom coordinates: ? ? ? 390 ? ? C ? ? ? 6.400453e+00 ? ?1.188321e+01 ? ?-9.351509e+00 ? ? ? ? ? 3.386974e+00 ? ?6.288321e+00 ? ?-4.948605e+00 > ? ? ? ?Atom coordinates: ? ? ? 391 ? ? C ? ? ? 8.379737e+00 ? ?1.061877e+01 ? ?-1.044546e+01 ? ? ? ? ? 4.434366e+00 ? ?5.619212e+00 ? ?-5.527497e+00 > ? ? ? ?Atom coordinates: ? ? ? 392 ? ? S ? ? ? 8.210769e+00 ? ?1.076328e+01 ? ?-1.376579e+01 ? ? ? ? ? 4.344951e+00 ? ?5.695682e+00 ? ?-7.284545e+00 > ? ? ? ?Atom coordinates: ? ? ? 393 ? ? H ? ? ? 2.766111e+00 ? ?1.343853e+01 ? ?-1.056961e+01 ? ? ? ? ? 1.463763e+00 ? ?7.111366e+00 ? ?-5.593199e+00 > ? ? ? ?Atom coordinates: ? ? ? 394 ? ? H ? ? ? 6.124749e+00 ? ?1.207822e+01 ? ?-7.350248e+00 ? ? ? ? ? 3.241077e+00 ? ?6.391520e+00 ? ?-3.889583e+00 > ? ? ? ?Atom coordinates: ? ? ? 395 ? ? C ? ? ? -5.347820e+00 ? 1.239045e+01 ? ?-2.338766e+01 ? ? ? ? ? -2.829945e+00 ? 6.556745e+00 ? ?-1.237622e+01 > ? ? ? ?Atom coordinates: ? ? ? 396 ? ? C ? ? ? -6.118669e+00 ? 1.206518e+01 ? ?-2.095964e+01 ? ? ? ? ? -3.237860e+00 ? 6.384619e+00 ? ?-1.109137e+01 > ? ? ? ?Atom coordinates: ? ? ? 397 ? ? C ? ? ? -4.255493e+00 ? 1.280072e+01 ? ?-1.915726e+01 ? ? ? ? ? -2.251910e+00 ? 6.773847e+00 ? ?-1.013759e+01 > ? ? ? ?Atom coordinates: ? ? ? 398 ? ? C ? ? ? -1.978978e+00 ? 1.337789e+01 ? ?-2.024991e+01 ? ? ? ? ? -1.047230e+00 ? 7.079272e+00 ? ?-1.071579e+01 > ? ? ? ?Atom coordinates: ? ? ? 399 ? ? S ? ? ? -2.219270e+00 ? 1.334896e+01 ? ?-2.357645e+01 ? ? ? ? ? -1.174387e+00 ? 7.063966e+00 ? ?-1.247612e+01 > ? ? ? ?Atom coordinates: ? ? ? 400 ? ? H ? ? ? -6.434055e+00 ? 1.197585e+01 ? ?-2.504016e+01 ? ? ? ? ? -3.404755e+00 ? 6.337349e+00 ? ?-1.325068e+01 > ? ? ? ?Atom coordinates: ? ? ? 401 ? ? H ? ? ? -7.884673e+00 ? 1.122938e+01 ? ?-2.041741e+01 ? ? ? ? ? -4.172389e+00 ? 5.942331e+00 ? ?-1.080443e+01 > ? ? ? ?Atom coordinates: ? ? ? 402 ? ? H ? ? ? -4.592961e+00 ? 1.273531e+01 ? ?-1.715876e+01 ? ? ? ? ? -2.430490e+00 ? 6.739234e+00 ? ?-9.080025e+00 > ? ? ? ?Atom coordinates: ? ? ? 403 ? ? C ? ? ? 1.268583e+01 ? ?4.635404e+00 ? ?-3.794173e+00 ? ? ? ? ? 6.713054e+00 ? ?2.452950e+00 ? ?-2.007790e+00 > ? ? ? ?Atom coordinates: ? ? ? 404 ? ? C ? ? ? 1.241672e+01 ? ?5.398728e+00 ? ?-1.335077e+00 ? ? ? ? ? 6.570644e+00 ? ?2.856884e+00 ? ?-7.064924e-01 > ? ? ? ?Atom coordinates: ? ? ? 405 ? ? C ? ? ? 1.303980e+01 ? ?3.493799e+00 ? ?4.510268e-01 ? ? ? ? ? ?6.900367e+00 ? ?1.848839e+00 ? ?2.386731e-01 > ? ? ? ?Atom coordinates: ? ? ? 406 ? ? C ? ? ? 1.347740e+01 ? ?1.186288e+00 ? ?-6.425247e-01 ? ? ? ? ? 7.131932e+00 ? ?6.277567e-01 ? ?-3.400094e-01 > ? ? ? ?Atom coordinates: ? ? ? 407 ? ? S ? ? ? 1.346661e+01 ? ?1.408644e+00 ? ?-3.963023e+00 ? ? ? ? ? 7.126225e+00 ? ?7.454224e-01 ? ?-2.097141e+00 > ? ? ? ?Atom coordinates: ? ? ? 408 ? ? H ? ? ? 1.168057e+01 ? ?7.205354e+00 ? ?-7.664249e-01 ? ? ? ? ? 6.181089e+00 ? ?3.812909e+00 ? ?-4.055746e-01 > ? ? ? ?Atom coordinates: ? ? ? 409 ? ? H ? ? ? 1.299262e+01 ? ?3.828498e+00 ? ?2.452271e+00 ? ? ? ? ? ?6.875396e+00 ? ?2.025954e+00 ? ?1.297686e+00 > ? ? ? ?Atom coordinates: ? ? ? 410 ? ? C ? ? ? 3.885391e-01 ? ?1.351823e+01 ? ?-1.896249e+01 ? ? ? ? ? 2.056060e-01 ? ?7.153541e+00 ? ?-1.003452e+01 > ? ? ? ?Atom coordinates: ? ? ? 411 ? ? C ? ? ? 2.717003e+00 ? ?1.322012e+01 ? ?-2.005654e+01 ? ? ? ? ? 1.437776e+00 ? ?6.995787e+00 ? ?-1.061346e+01 > ? ? ? ?Atom coordinates: ? ? ? 412 ? ? C ? ? ? 4.655502e+00 ? ?1.271109e+01 ? ?-1.826991e+01 ? ? ? ? ? 2.463585e+00 ? ?6.726420e+00 ? ?-9.668020e+00 > ? ? ? ?Atom coordinates: ? ? ? 413 ? ? C ? ? ? 3.877521e+00 ? ?1.293379e+01 ? ?-1.581121e+01 ? ? ? ? ? 2.051896e+00 ? ?6.844266e+00 ? ?-8.366930e+00 > ? ? ? ?Atom coordinates: ? ? ? 414 ? ? S ? ? ? 6.099275e-01 ? ?1.351966e+01 ? ?-1.564253e+01 ? ? ? ? ? 3.227597e-01 ? ?7.154295e+00 ? ?-8.277670e+00 > ? ? ? ?Atom coordinates: ? ? ? 415 ? ? H ? ? ? 3.053240e+00 ? ?1.319379e+01 ? ?-2.205768e+01 ? ? ? ? ? 1.615705e+00 ? ?6.981854e+00 ? ?-1.167242e+01 > ? ? ? ?Atom coordinates: ? ? ? 416 ? ? H ? ? ? 6.502684e+00 ? ?1.208339e+01 ? ?-1.883879e+01 ? ? ? ? ? 3.441072e+00 ? ?6.394252e+00 ? ?-9.969058e+00 > ? ? ? ?Atom coordinates: ? ? ? 417 ? ? C ? ? ? 1.010658e+01 ? ?8.992353e+00 ? ?-9.159897e+00 ? ? ? ? ? 5.348171e+00 ? ?4.758548e+00 ? ?-4.847209e+00 > ? ? ? ?Atom coordinates: ? ? ? 418 ? ? C ? ? ? 1.148752e+01 ? ?7.092691e+00 ? ?-1.025349e+01 ? ? ? ? ? 6.078934e+00 ? ?3.753291e+00 ? ?-5.425914e+00 > ? ? ? ?Atom coordinates: ? ? ? 419 ? ? C ? ? ? 1.244626e+01 ? ?5.332533e+00 ? ?-8.467356e+00 ? ? ? ? ? 6.586276e+00 ? ?2.821855e+00 ? ?-4.480732e+00 > ? ? ? ?Atom coordinates: ? ? ? 420 ? ? C ? ? ? 1.207492e+01 ? ?6.051670e+00 ? ?-6.008333e+00 ? ? ? ? ? 6.389772e+00 ? ?3.202406e+00 ? ?-3.179473e+00 > ? ? ? ?Atom coordinates: ? ? ? 421 ? ? S ? ? ? 1.025968e+01 ? ?8.831846e+00 ? ?-5.839500e+00 ? ? ? ? ? 5.429189e+00 ? ?4.673612e+00 ? ?-3.090130e+00 > ? ? ? ?Atom coordinates: ? ? ? 422 ? ? H ? ? ? 1.169829e+01 ? ?6.829018e+00 ? ?-1.225486e+01 ? ? ? ? ? 6.190470e+00 ? ?3.613760e+00 ? ?-6.484994e+00 > ? ? ? ?Atom coordinates: ? ? ? 423 ? ? H ? ? ? 1.325704e+01 ? ?3.558469e+00 ? ?-9.036122e+00 ? ? ? ? ? 7.015323e+00 ? ?1.883061e+00 ? ?-4.781709e+00 > ? ? ? ?Atom coordinates: ? ? ? 424 ? ? C ? ? ? 1.347831e+01 ? ?-1.186488e+00 ? 6.425304e-01 ? ? ? ? ? ?7.132414e+00 ? ?-6.278625e-01 ? 3.400124e-01 > ? ? ? ?Atom coordinates: ? ? ? 425 ? ? C ? ? ? 1.304180e+01 ? ?-3.494444e+00 ? -4.511747e-01 ? ? ? ? ? 6.901421e+00 ? ?-1.849180e+00 ? -2.387513e-01 > ? ? ? ?Atom coordinates: ? ? ? 426 ? ? C ? ? ? 1.241796e+01 ? ?-5.399194e+00 ? 1.334755e+00 ? ? ? ? ? ?6.571301e+00 ? ?-2.857130e+00 ? 7.063219e-01 > ? ? ? ?Atom coordinates: ? ? ? 427 ? ? C ? ? ? 1.268626e+01 ? ?-4.635978e+00 ? 3.793891e+00 ? ? ? ? ? ?6.713278e+00 ? ?-2.453254e+00 ? 2.007641e+00 > ? ? ? ?Atom coordinates: ? ? ? 428 ? ? S ? ? ? 1.346671e+01 ? ?-1.408409e+00 ? 3.962880e+00 ? ? ? ? ? ?7.126277e+00 ? ?-7.452980e-01 ? 2.097066e+00 > ? ? ? ?Atom coordinates: ? ? ? 429 ? ? H ? ? ? 1.299587e+01 ? ?-3.828825e+00 ? -2.452525e+00 ? ? ? ? ? 6.877118e+00 ? ?-2.026127e+00 ? -1.297820e+00 > ? ? ? ?Atom coordinates: ? ? ? 430 ? ? H ? ? ? 1.168229e+01 ? ?-7.205783e+00 ? 7.660394e-01 ? ? ? ? ? ?6.182003e+00 ? ?-3.813136e+00 ? 4.053706e-01 > ? ? ? ?Atom coordinates: ? ? ? 431 ? ? S ? ? ? -2.218461e+00 ? -1.334921e+01 ? 2.357686e+01 ? ? ? ? ? ?-1.173959e+00 ? -7.064095e+00 ? 1.247633e+01 > ? ? ? ?Atom coordinates: ? ? ? 432 ? ? C ? ? ? -5.347634e+00 ? -1.239186e+01 ? 2.338854e+01 ? ? ? ? ? ?-2.829846e+00 ? -6.557492e+00 ? 1.237668e+01 > ? ? ? ?Atom coordinates: ? ? ? 433 ? ? C ? ? ? -6.118694e+00 ? -1.206592e+01 ? 2.096081e+01 ? ? ? ? ? ?-3.237873e+00 ? -6.385009e+00 ? 1.109198e+01 > ? ? ? ?Atom coordinates: ? ? ? 434 ? ? C ? ? ? -1.978612e+00 ? -1.337684e+01 ? 2.025017e+01 ? ? ? ? ? ?-1.047037e+00 ? -7.078720e+00 ? 1.071593e+01 > ? ? ? ?Atom coordinates: ? ? ? 435 ? ? C ? ? ? 2.717319e+00 ? ?-1.322073e+01 ? 2.005636e+01 ? ? ? ? ? ?1.437943e+00 ? ?-6.996107e+00 ? 1.061337e+01 > ? ? ? ?Atom coordinates: ? ? ? 436 ? ? C ? ? ? -4.255542e+00 ? -1.280130e+01 ? 1.915794e+01 ? ? ? ? ? ?-2.251936e+00 ? -6.774154e+00 ? 1.013795e+01 > ? ? ? ?Atom coordinates: ? ? ? 437 ? ? C ? ? ? 3.885333e-01 ? ?-1.351885e+01 ? 1.896258e+01 ? ? ? ? ? ?2.056030e-01 ? ?-7.153867e+00 ? 1.003456e+01 > ? ? ? ?Atom coordinates: ? ? ? 438 ? ? C ? ? ? 4.655599e+00 ? ?-1.271086e+01 ? 1.826989e+01 ? ? ? ? ? ?2.463637e+00 ? ?-6.726298e+00 ? 9.668010e+00 > ? ? ? ?Atom coordinates: ? ? ? 439 ? ? H ? ? ? 3.052910e+00 ? ?-1.319416e+01 ? 2.205756e+01 ? ? ? ? ? ?1.615530e+00 ? ?-6.982048e+00 ? 1.167236e+01 > ? ? ? ?Atom coordinates: ? ? ? 440 ? ? H ? ? ? -7.883988e+00 ? -1.122803e+01 ? 2.041892e+01 ? ? ? ? ? ?-4.172027e+00 ? -5.941619e+00 ? 1.080523e+01 > ? ? ? ?Atom coordinates: ? ? ? 441 ? ? S ? ? ? 6.094827e-01 ? ?-1.352011e+01 ? 1.564253e+01 ? ? ? ? ? ?3.225243e-01 ? ?-7.154533e+00 ? 8.277672e+00 > ? ? ? ?Atom coordinates: ? ? ? 442 ? ? C ? ? ? 3.877727e+00 ? ?-1.293405e+01 ? 1.581105e+01 ? ? ? ? ? ?2.052005e+00 ? ?-6.844404e+00 ? 8.366850e+00 > ? ? ? ?Atom coordinates: ? ? ? 443 ? ? H ? ? ? 6.503162e+00 ? ?-1.208441e+01 ? 1.883877e+01 ? ? ? ? ? ?3.441325e+00 ? ?-6.394794e+00 ? 9.969046e+00 > ? ? ? ?Atom coordinates: ? ? ? 444 ? ? H ? ? ? -4.592916e+00 ? -1.273303e+01 ? 1.715928e+01 ? ? ? ? ? ?-2.430466e+00 ? -6.738031e+00 ? 9.080298e+00 > ? ? ? ?Atom coordinates: ? ? ? 445 ? ? S ? ? ? 8.210929e+00 ? ?-1.076437e+01 ? 1.376554e+01 ? ? ? ? ? ?4.345036e+00 ? ?-5.696257e+00 ? 7.284412e+00 > ? ? ? ?Atom coordinates: ? ? ? 446 ? ? C ? ? ? 5.326711e+00 ? ?-1.240733e+01 ? 1.359678e+01 ? ? ? ? ? ?2.818774e+00 ? ?-6.565674e+00 ? 7.195104e+00 > ? ? ? ?Atom coordinates: ? ? ? 447 ? ? C ? ? ? 4.586475e+00 ? ?-1.273500e+01 ? 1.113768e+01 ? ? ? ? ? ?2.427058e+00 ? ?-6.739074e+00 ? 5.893808e+00 > ? ? ? ?Atom coordinates: ? ? ? 448 ? ? C ? ? ? 8.380069e+00 ? ?-1.061958e+01 ? 1.044511e+01 ? ? ? ? ? ?4.434542e+00 ? ?-5.619640e+00 ? 5.527312e+00 > ? ? ? ?Atom coordinates: ? ? ? 449 ? ? C ? ? ? 1.148776e+01 ? ?-7.092957e+00 ? 1.025329e+01 ? ? ? ? ? ?6.079059e+00 ? ?-3.753431e+00 ? 5.425808e+00 > ? ? ? ?Atom coordinates: ? ? ? 450 ? ? C ? ? ? 6.399816e+00 ? ?-1.188252e+01 ? 9.351333e+00 ? ? ? ? ? ?3.386637e+00 ? ?-6.287960e+00 ? 4.948512e+00 > ? ? ? ?Atom coordinates: ? ? ? 451 ? ? C ? ? ? 1.010739e+01 ? ?-8.993295e+00 ? 9.159626e+00 ? ? ? ? ? ?5.348601e+00 ? ?-4.759047e+00 ? 4.847065e+00 > ? ? ? ?Atom coordinates: ? ? ? 452 ? ? C ? ? ? 1.244654e+01 ? ?-5.333221e+00 ? 8.467209e+00 ? ? ? ? ? ?6.586423e+00 ? ?-2.822219e+00 ? 4.480654e+00 > ? ? ? ?Atom coordinates: ? ? ? 453 ? ? H ? ? ? 1.170057e+01 ? ?-6.830637e+00 ? 1.225448e+01 ? ? ? ? ? ?6.191677e+00 ? ?-3.614617e+00 ? 6.484792e+00 > ? ? ? ?Atom coordinates: ? ? ? 454 ? ? H ? ? ? 2.765607e+00 ? ?-1.343728e+01 ? 1.056927e+01 ? ? ? ? ? ?1.463496e+00 ? ?-7.110705e+00 ? 5.593018e+00 > ? ? ? ?Atom coordinates: ? ? ? 455 ? ? S ? ? ? 1.026085e+01 ? ?-8.832734e+00 ? 5.839382e+00 ? ? ? ? ? ?5.429807e+00 ? ?-4.674082e+00 ? 3.090068e+00 > ? ? ? ?Atom coordinates: ? ? ? 456 ? ? C ? ? ? 1.207482e+01 ? ?-6.051865e+00 ? 6.008093e+00 ? ? ? ? ? ?6.389717e+00 ? ?-3.202509e+00 ? 3.179346e+00 > ? ? ? ?Atom coordinates: ? ? ? 457 ? ? H ? ? ? 1.325722e+01 ? ?-3.559235e+00 ? 9.035761e+00 ? ? ? ? ? ?7.015418e+00 ? ?-1.883466e+00 ? 4.781519e+00 > ? ? ? ?Atom coordinates: ? ? ? 458 ? ? H ? ? ? 6.123831e+00 ? ?-1.207805e+01 ? 7.350227e+00 ? ? ? ? ? ?3.240592e+00 ? ?-6.391431e+00 ? 3.889573e+00 > ? ? ? ?Atom coordinates: ? ? ? 459 ? ? H ? ? ? -6.431888e+00 ? -1.197336e+01 ? 2.504157e+01 ? ? ? ? ? ?-3.403608e+00 ? -6.336029e+00 ? 1.325143e+01 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Mass: 9.232687e-01 ? ?-1.340903e-05 ? -1.219208e-07 ? ? ? ? ? 4.885727e-01 ? ?-7.095752e-06 ? -6.451773e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Core: 9.232899e-01 ? ?-1.327036e-05 ? -1.219683e-07 ? ? ? ? ? 4.885839e-01 ? ?-7.022369e-06 ? -6.454285e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| i-th | occ/unocc | ?e[a.u.] ?| ?e[eV] ?| > ? ? ? ?Energy of MO: ? 0 ? ? ? occ ? ? -1.744384e+00 ? -4.746748e+01 > ? ? ? ?Energy of MO: ? 1 ? ? ? occ ? ? -1.733225e+00 ? -4.716383e+01 > ? ? ? ?Energy of MO: ? 2 ? ? ? occ ? ? -1.716344e+00 ? -4.670448e+01 > ? ? ? ?Energy of MO: ? 3 ? ? ? occ ? ? -1.694316e+00 ? -4.610506e+01 > ? ? ? ?Energy of MO: ? 4 ? ? ? occ ? ? -1.694097e+00 ? -4.609911e+01 > ? ? ? ?Energy of MO: ? 5 ? ? ? occ ? ? -1.693306e+00 ? -4.607756e+01 > ? ? ? ?Energy of MO: ? 6 ? ? ? occ ? ? -1.683811e+00 ? -4.581918e+01 > ? ? ? ?Energy of MO: ? 7 ? ? ? occ ? ? -1.683073e+00 ? -4.579912e+01 > ? ? ? ?Energy of MO: ? 8 ? ? ? occ ? ? -1.667754e+00 ? -4.538227e+01 > ? ? ? ?Energy of MO: ? 9 ? ? ? occ ? ? -1.667191e+00 ? -4.536694e+01 > ? ? ? ?Energy of MO: ? 10 ? ? ?occ ? ? -1.664755e+00 ? -4.530066e+01 > ? ? ? ?Energy of MO: ? 11 ? ? ?occ ? ? -1.646289e+00 ? -4.479815e+01 > ? ? ? ?Energy of MO: ? 12 ? ? ?occ ? ? -1.645150e+00 ? -4.476716e+01 > ? ? ? ?Energy of MO: ? 13 ? ? ?occ ? ? -1.631171e+00 ? -4.438677e+01 > ? ? ? ?Energy of MO: ? 14 ? ? ?occ ? ? -1.619522e+00 ? -4.406978e+01 > ? ? ? ?Energy of MO: ? 15 ? ? ?occ ? ? -1.617523e+00 ? -4.401538e+01 > ? ? ? ?Energy of MO: ? 16 ? ? ?occ ? ? -1.593235e+00 ? -4.335447e+01 > ? ? ? ?Energy of MO: ? 17 ? ? ?occ ? ? -1.587815e+00 ? -4.320699e+01 > ? ? ? ?Energy of MO: ? 18 ? ? ?occ ? ? -1.584420e+00 ? -4.311461e+01 > ? ? ? ?Energy of MO: ? 19 ? ? ?occ ? ? -1.561336e+00 ? -4.248646e+01 > ? ? ? ?Energy of MO: ? 20 ? ? ?occ ? ? -1.561236e+00 ? -4.248374e+01 > ? ? ? ?Energy of MO: ? 21 ? ? ?occ ? ? -1.552657e+00 ? -4.225028e+01 > ? ? ? ?Energy of MO: ? 22 ? ? ?occ ? ? -1.552296e+00 ? -4.224046e+01 > ? ? ? ?Energy of MO: ? 23 ? ? ?occ ? ? -1.551840e+00 ? -4.222806e+01 > ? ? ? ?Energy of MO: ? 24 ? ? ?occ ? ? -1.551078e+00 ? -4.220731e+01 > ? ? ? ?Energy of MO: ? 25 ? ? ?occ ? ? -1.545702e+00 ? -4.206102e+01 > ? ? ? ?Energy of MO: ? 26 ? ? ?occ ? ? -1.538491e+00 ? -4.186481e+01 > ? ? ? ?Energy of MO: ? 27 ? ? ?occ ? ? -1.537396e+00 ? -4.183502e+01 > ? ? ? ?Energy of MO: ? 28 ? ? ?occ ? ? -1.520150e+00 ? -4.136572e+01 > ? ? ? ?Energy of MO: ? 29 ? ? ?occ ? ? -1.519642e+00 ? -4.135188e+01 > ? ? ? ?Energy of MO: ? 30 ? ? ?occ ? ? -1.510950e+00 ? -4.111537e+01 > ? ? ? ?Energy of MO: ? 31 ? ? ?occ ? ? -1.510468e+00 ? -4.110226e+01 > ? ? ? ?Energy of MO: ? 32 ? ? ?occ ? ? -1.503169e+00 ? -4.090364e+01 > ? ? ? ?Energy of MO: ? 33 ? ? ?occ ? ? -1.499836e+00 ? -4.081295e+01 > ? ? ? ?Energy of MO: ? 34 ? ? ?occ ? ? -1.495731e+00 ? -4.070125e+01 > ? ? ? ?Energy of MO: ? 35 ? ? ?occ ? ? -1.490865e+00 ? -4.056883e+01 > ? ? ? ?Energy of MO: ? 36 ? ? ?occ ? ? -1.489299e+00 ? -4.052622e+01 > ? ? ? ?Energy of MO: ? 37 ? ? ?occ ? ? -1.478660e+00 ? -4.023671e+01 > ? ? ? ?Energy of MO: ? 38 ? ? ?occ ? ? -1.472773e+00 ? -4.007653e+01 > ? ? ? ?Energy of MO: ? 39 ? ? ?occ ? ? -1.469374e+00 ? -3.998401e+01 > ? ? ? ?Energy of MO: ? 40 ? ? ?occ ? ? -1.466369e+00 ? -3.990224e+01 > ? ? ? ?Energy of MO: ? 41 ? ? ?occ ? ? -1.465480e+00 ? -3.987807e+01 > ? ? ? ?Energy of MO: ? 42 ? ? ?occ ? ? -1.461108e+00 ? -3.975910e+01 > ? ? ? ?Energy of MO: ? 43 ? ? ?occ ? ? -1.453766e+00 ? -3.955930e+01 > ? ? ? ?Energy of MO: ? 44 ? ? ?occ ? ? -1.446286e+00 ? -3.935577e+01 > ? ? ? ?Energy of MO: ? 45 ? ? ?occ ? ? -1.437864e+00 ? -3.912659e+01 > ? ? ? ?Energy of MO: ? 46 ? ? ?occ ? ? -1.435804e+00 ? -3.907052e+01 > ? ? ? ?Energy of MO: ? 47 ? ? ?occ ? ? -1.424206e+00 ? -3.875492e+01 > ? ? ? ?Energy of MO: ? 48 ? ? ?occ ? ? -1.421363e+00 ? -3.867756e+01 > ? ? ? ?Energy of MO: ? 49 ? ? ?occ ? ? -1.418978e+00 ? -3.861266e+01 > ? ? ? ?Energy of MO: ? 50 ? ? ?occ ? ? -1.405659e+00 ? -3.825023e+01 > ? ? ? ?Energy of MO: ? 51 ? ? ?occ ? ? -1.402767e+00 ? -3.817155e+01 > ? ? ? ?Energy of MO: ? 52 ? ? ?occ ? ? -1.400745e+00 ? -3.811652e+01 > ? ? ? ?Energy of MO: ? 53 ? ? ?occ ? ? -1.397235e+00 ? -3.802102e+01 > ? ? ? ?Energy of MO: ? 54 ? ? ?occ ? ? -1.381622e+00 ? -3.759614e+01 > ? ? ? ?Energy of MO: ? 55 ? ? ?occ ? ? -1.381141e+00 ? -3.758305e+01 > ? ? ? ?Energy of MO: ? 56 ? ? ?occ ? ? -1.378822e+00 ? -3.751996e+01 > ? ? ? ?Energy of MO: ? 57 ? ? ?occ ? ? -1.374790e+00 ? -3.741025e+01 > ? ? ? ?Energy of MO: ? 58 ? ? ?occ ? ? -1.374352e+00 ? -3.739832e+01 > ? ? ? ?Energy of MO: ? 59 ? ? ?occ ? ? -1.370938e+00 ? -3.730542e+01 > ? ? ? ?Energy of MO: ? 60 ? ? ?occ ? ? -1.368878e+00 ? -3.724936e+01 > ? ? ? ?Energy of MO: ? 61 ? ? ?occ ? ? -1.365502e+00 ? -3.715751e+01 > ? ? ? ?Energy of MO: ? 62 ? ? ?occ ? ? -1.363878e+00 ? -3.711331e+01 > ? ? ? ?Energy of MO: ? 63 ? ? ?occ ? ? -1.363766e+00 ? -3.711025e+01 > ? ? ? ?Energy of MO: ? 64 ? ? ?occ ? ? -1.362194e+00 ? -3.706749e+01 > ? ? ? ?Energy of MO: ? 65 ? ? ?occ ? ? -1.351771e+00 ? -3.678385e+01 > ? ? ? ?Energy of MO: ? 66 ? ? ?occ ? ? -1.349548e+00 ? -3.672336e+01 > ? ? ? ?Energy of MO: ? 67 ? ? ?occ ? ? -1.348841e+00 ? -3.670412e+01 > ? ? ? ?Energy of MO: ? 68 ? ? ?occ ? ? -1.346189e+00 ? -3.663195e+01 > ? ? ? ?Energy of MO: ? 69 ? ? ?occ ? ? -1.335260e+00 ? -3.633458e+01 > ? ? ? ?Energy of MO: ? 70 ? ? ?occ ? ? -1.332611e+00 ? -3.626249e+01 > ? ? ? ?Energy of MO: ? 71 ? ? ?occ ? ? -1.330600e+00 ? -3.620775e+01 > ? ? ? ?Energy of MO: ? 72 ? ? ?occ ? ? -1.326638e+00 ? -3.609995e+01 > ? ? ? ?Energy of MO: ? 73 ? ? ?occ ? ? -1.319758e+00 ? -3.591273e+01 > ? ? ? ?Energy of MO: ? 74 ? ? ?occ ? ? -1.319434e+00 ? -3.590391e+01 > ? ? ? ?Energy of MO: ? 75 ? ? ?occ ? ? -1.319047e+00 ? -3.589339e+01 > ? ? ? ?Energy of MO: ? 76 ? ? ?occ ? ? -1.309305e+00 ? -3.562830e+01 > ? ? ? ?Energy of MO: ? 77 ? ? ?occ ? ? -1.308742e+00 ? -3.561296e+01 > ? ? ? ?Energy of MO: ? 78 ? ? ?occ ? ? -1.301763e+00 ? -3.542307e+01 > ? ? ? ?Energy of MO: ? 79 ? ? ?occ ? ? -1.284462e+00 ? -3.495227e+01 > ? ? ? ?Energy of MO: ? 80 ? ? ?occ ? ? -1.282235e+00 ? -3.489166e+01 > ? ? ? ?Energy of MO: ? 81 ? ? ?occ ? ? -1.280267e+00 ? -3.483811e+01 > ? ? ? ?Energy of MO: ? 82 ? ? ?occ ? ? -1.279067e+00 ? -3.480545e+01 > ? ? ? ?Energy of MO: ? 83 ? ? ?occ ? ? -1.272902e+00 ? -3.463770e+01 > ? ? ? ?Energy of MO: ? 84 ? ? ?occ ? ? -1.271198e+00 ? -3.459134e+01 > ? ? ? ?Energy of MO: ? 85 ? ? ?occ ? ? -1.258016e+00 ? -3.423262e+01 > ? ? ? ?Energy of MO: ? 86 ? ? ?occ ? ? -1.254025e+00 ? -3.412402e+01 > ? ? ? ?Energy of MO: ? 87 ? ? ?occ ? ? -1.248229e+00 ? -3.396631e+01 > ? ? ? ?Energy of MO: ? 88 ? ? ?occ ? ? -1.239046e+00 ? -3.371642e+01 > ? ? ? ?Energy of MO: ? 89 ? ? ?occ ? ? -1.236710e+00 ? -3.365287e+01 > ? ? ? ?Energy of MO: ? 90 ? ? ?occ ? ? -1.225549e+00 ? -3.334915e+01 > ? ? ? ?Energy of MO: ? 91 ? ? ?occ ? ? -1.224249e+00 ? -3.331378e+01 > ? ? ? ?Energy of MO: ? 92 ? ? ?occ ? ? -1.223161e+00 ? -3.328417e+01 > ? ? ? ?Energy of MO: ? 93 ? ? ?occ ? ? -1.219499e+00 ? -3.318453e+01 > ? ? ? ?Energy of MO: ? 94 ? ? ?occ ? ? -1.205117e+00 ? -3.279315e+01 > ? ? ? ?Energy of MO: ? 95 ? ? ?occ ? ? -1.201582e+00 ? -3.269698e+01 > ? ? ? ?Energy of MO: ? 96 ? ? ?occ ? ? -1.196520e+00 ? -3.255921e+01 > ? ? ? ?Energy of MO: ? 97 ? ? ?occ ? ? -1.196358e+00 ? -3.255481e+01 > ? ? ? ?Energy of MO: ? 98 ? ? ?occ ? ? -1.193386e+00 ? -3.247394e+01 > ? ? ? ?Energy of MO: ? 99 ? ? ?occ ? ? -1.191613e+00 ? -3.242569e+01 > ? ? ? ?Energy of MO: ? 100 ? ? occ ? ? -1.190518e+00 ? -3.239592e+01 > ? ? ? ?Energy of MO: ? 101 ? ? occ ? ? -1.190133e+00 ? -3.238543e+01 > ? ? ? ?Energy of MO: ? 102 ? ? occ ? ? -1.188612e+00 ? -3.234404e+01 > ? ? ? ?Energy of MO: ? 103 ? ? occ ? ? -1.183963e+00 ? -3.221754e+01 > ? ? ? ?Energy of MO: ? 104 ? ? occ ? ? -1.182150e+00 ? -3.216819e+01 > ? ? ? ?Energy of MO: ? 105 ? ? occ ? ? -1.181297e+00 ? -3.214499e+01 > ? ? ? ?Energy of MO: ? 106 ? ? occ ? ? -1.178274e+00 ? -3.206272e+01 > ? ? ? ?Energy of MO: ? 107 ? ? occ ? ? -1.175122e+00 ? -3.197696e+01 > ? ? ? ?Energy of MO: ? 108 ? ? occ ? ? -1.169875e+00 ? -3.183417e+01 > ? ? ? ?Energy of MO: ? 109 ? ? occ ? ? -1.168433e+00 ? -3.179494e+01 > ? ? ? ?Energy of MO: ? 110 ? ? occ ? ? -1.166108e+00 ? -3.173166e+01 > ? ? ? ?Energy of MO: ? 111 ? ? occ ? ? -1.161952e+00 ? -3.161858e+01 > ? ? ? ?Energy of MO: ? 112 ? ? occ ? ? -1.159933e+00 ? -3.156364e+01 > ? ? ? ?Energy of MO: ? 113 ? ? occ ? ? -1.157939e+00 ? -3.150937e+01 > ? ? ? ?Energy of MO: ? 114 ? ? occ ? ? -1.156690e+00 ? -3.147539e+01 > ? ? ? ?Energy of MO: ? 115 ? ? occ ? ? -1.153423e+00 ? -3.138650e+01 > ? ? ? ?Energy of MO: ? 116 ? ? occ ? ? -1.142907e+00 ? -3.110032e+01 > ? ? ? ?Energy of MO: ? 117 ? ? occ ? ? -1.141885e+00 ? -3.107253e+01 > ? ? ? ?Energy of MO: ? 118 ? ? occ ? ? -1.138880e+00 ? -3.099075e+01 > ? ? ? ?Energy of MO: ? 119 ? ? occ ? ? -1.137814e+00 ? -3.096174e+01 > ? ? ? ?Energy of MO: ? 120 ? ? occ ? ? -1.134932e+00 ? -3.088332e+01 > ? ? ? ?Energy of MO: ? 121 ? ? occ ? ? -1.130135e+00 ? -3.075279e+01 > ? ? ? ?Energy of MO: ? 122 ? ? occ ? ? -1.128875e+00 ? -3.071850e+01 > ? ? ? ?Energy of MO: ? 123 ? ? occ ? ? -1.125059e+00 ? -3.061465e+01 > ? ? ? ?Energy of MO: ? 124 ? ? occ ? ? -1.120017e+00 ? -3.047745e+01 > ? ? ? ?Energy of MO: ? 125 ? ? occ ? ? -1.117296e+00 ? -3.040343e+01 > ? ? ? ?Energy of MO: ? 126 ? ? occ ? ? -1.116684e+00 ? -3.038675e+01 > ? ? ? ?Energy of MO: ? 127 ? ? occ ? ? -1.112992e+00 ? -3.028629e+01 > ? ? ? ?Energy of MO: ? 128 ? ? occ ? ? -1.102898e+00 ? -3.001162e+01 > ? ? ? ?Energy of MO: ? 129 ? ? occ ? ? -1.102675e+00 ? -3.000556e+01 > ? ? ? ?Energy of MO: ? 130 ? ? occ ? ? -1.101227e+00 ? -2.996616e+01 > ? ? ? ?Energy of MO: ? 131 ? ? occ ? ? -1.096585e+00 ? -2.983984e+01 > ? ? ? ?Energy of MO: ? 132 ? ? occ ? ? -1.092394e+00 ? -2.972579e+01 > ? ? ? ?Energy of MO: ? 133 ? ? occ ? ? -1.086967e+00 ? -2.957811e+01 > ? ? ? ?Energy of MO: ? 134 ? ? occ ? ? -1.082622e+00 ? -2.945988e+01 > ? ? ? ?Energy of MO: ? 135 ? ? occ ? ? -1.081903e+00 ? -2.944032e+01 > ? ? ? ?Energy of MO: ? 136 ? ? occ ? ? -1.080110e+00 ? -2.939151e+01 > ? ? ? ?Energy of MO: ? 137 ? ? occ ? ? -1.076267e+00 ? -2.928695e+01 > ? ? ? ?Energy of MO: ? 138 ? ? occ ? ? -1.075329e+00 ? -2.926143e+01 > ? ? ? ?Energy of MO: ? 139 ? ? occ ? ? -1.069809e+00 ? -2.911123e+01 > ? ? ? ?Energy of MO: ? 140 ? ? occ ? ? -1.067993e+00 ? -2.906180e+01 > ? ? ? ?Energy of MO: ? 141 ? ? occ ? ? -1.057445e+00 ? -2.877477e+01 > ? ? ? ?Energy of MO: ? 142 ? ? occ ? ? -1.053218e+00 ? -2.865974e+01 > ? ? ? ?Energy of MO: ? 143 ? ? occ ? ? -1.050030e+00 ? -2.857300e+01 > ? ? ? ?Energy of MO: ? 144 ? ? occ ? ? -1.049361e+00 ? -2.855481e+01 > ? ? ? ?Energy of MO: ? 145 ? ? occ ? ? -1.046915e+00 ? -2.848822e+01 > ? ? ? ?Energy of MO: ? 146 ? ? occ ? ? -1.046891e+00 ? -2.848757e+01 > ? ? ? ?Energy of MO: ? 147 ? ? occ ? ? -1.038956e+00 ? -2.827166e+01 > ? ? ? ?Energy of MO: ? 148 ? ? occ ? ? -1.037860e+00 ? -2.824185e+01 > ? ? ? ?Energy of MO: ? 149 ? ? occ ? ? -1.037450e+00 ? -2.823067e+01 > ? ? ? ?Energy of MO: ? 150 ? ? occ ? ? -1.029153e+00 ? -2.800490e+01 > ? ? ? ?Energy of MO: ? 151 ? ? occ ? ? -1.026436e+00 ? -2.793096e+01 > ? ? ? ?Energy of MO: ? 152 ? ? occ ? ? -1.025988e+00 ? -2.791879e+01 > ? ? ? ?Energy of MO: ? 153 ? ? occ ? ? -1.022199e+00 ? -2.781568e+01 > ? ? ? ?Energy of MO: ? 154 ? ? occ ? ? -1.021726e+00 ? -2.780280e+01 > ? ? ? ?Energy of MO: ? 155 ? ? occ ? ? -1.021479e+00 ? -2.779608e+01 > ? ? ? ?Energy of MO: ? 156 ? ? occ ? ? -1.021016e+00 ? -2.778349e+01 > ? ? ? ?Energy of MO: ? 157 ? ? occ ? ? -1.016213e+00 ? -2.765279e+01 > ? ? ? ?Energy of MO: ? 158 ? ? occ ? ? -1.015415e+00 ? -2.763107e+01 > ? ? ? ?Energy of MO: ? 159 ? ? occ ? ? -1.015221e+00 ? -2.762579e+01 > ? ? ? ?Energy of MO: ? 160 ? ? occ ? ? -1.013200e+00 ? -2.757081e+01 > ? ? ? ?Energy of MO: ? 161 ? ? occ ? ? -1.012716e+00 ? -2.755763e+01 > ? ? ? ?Energy of MO: ? 162 ? ? occ ? ? -1.011532e+00 ? -2.752542e+01 > ? ? ? ?Energy of MO: ? 163 ? ? occ ? ? -1.008842e+00 ? -2.745222e+01 > ? ? ? ?Energy of MO: ? 164 ? ? occ ? ? -1.007145e+00 ? -2.740603e+01 > ? ? ? ?Energy of MO: ? 165 ? ? occ ? ? -1.006369e+00 ? -2.738490e+01 > ? ? ? ?Energy of MO: ? 166 ? ? occ ? ? -1.002051e+00 ? -2.726741e+01 > ? ? ? ?Energy of MO: ? 167 ? ? occ ? ? -9.983225e-01 ? -2.716596e+01 > ? ? ? ?Energy of MO: ? 168 ? ? occ ? ? -9.967835e-01 ? -2.712408e+01 > ? ? ? ?Energy of MO: ? 169 ? ? occ ? ? -9.963335e-01 ? -2.711183e+01 > ? ? ? ?Energy of MO: ? 170 ? ? occ ? ? -9.921444e-01 ? -2.699784e+01 > ? ? ? ?Energy of MO: ? 171 ? ? occ ? ? -9.904397e-01 ? -2.695145e+01 > ? ? ? ?Energy of MO: ? 172 ? ? occ ? ? -9.902519e-01 ? -2.694634e+01 > ? ? ? ?Energy of MO: ? 173 ? ? occ ? ? -9.891294e-01 ? -2.691579e+01 > ? ? ? ?Energy of MO: ? 174 ? ? occ ? ? -9.870916e-01 ? -2.686034e+01 > ? ? ? ?Energy of MO: ? 175 ? ? occ ? ? -9.841292e-01 ? -2.677973e+01 > ? ? ? ?Energy of MO: ? 176 ? ? occ ? ? -9.836780e-01 ? -2.676745e+01 > ? ? ? ?Energy of MO: ? 177 ? ? occ ? ? -9.829878e-01 ? -2.674867e+01 > ? ? ? ?Energy of MO: ? 178 ? ? occ ? ? -9.818603e-01 ? -2.671799e+01 > ? ? ? ?Energy of MO: ? 179 ? ? occ ? ? -9.813619e-01 ? -2.670443e+01 > ? ? ? ?Energy of MO: ? 180 ? ? occ ? ? -9.803967e-01 ? -2.667817e+01 > ? ? ? ?Energy of MO: ? 181 ? ? occ ? ? -9.752978e-01 ? -2.653942e+01 > ? ? ? ?Energy of MO: ? 182 ? ? occ ? ? -9.739589e-01 ? -2.650298e+01 > ? ? ? ?Energy of MO: ? 183 ? ? occ ? ? -9.738508e-01 ? -2.650004e+01 > ? ? ? ?Energy of MO: ? 184 ? ? occ ? ? -9.719996e-01 ? -2.644967e+01 > ? ? ? ?Energy of MO: ? 185 ? ? occ ? ? -9.711283e-01 ? -2.642596e+01 > ? ? ? ?Energy of MO: ? 186 ? ? occ ? ? -9.702539e-01 ? -2.640216e+01 > ? ? ? ?Energy of MO: ? 187 ? ? occ ? ? -9.630239e-01 ? -2.620542e+01 > ? ? ? ?Energy of MO: ? 188 ? ? occ ? ? -9.624993e-01 ? -2.619115e+01 > ? ? ? ?Energy of MO: ? 189 ? ? occ ? ? -9.615152e-01 ? -2.616437e+01 > ? ? ? ?Energy of MO: ? 190 ? ? occ ? ? -9.611740e-01 ? -2.615508e+01 > ? ? ? ?Energy of MO: ? 191 ? ? occ ? ? -9.575493e-01 ? -2.605645e+01 > ? ? ? ?Energy of MO: ? 192 ? ? occ ? ? -9.554658e-01 ? -2.599976e+01 > ? ? ? ?Energy of MO: ? 193 ? ? occ ? ? -9.540883e-01 ? -2.596227e+01 > ? ? ? ?Energy of MO: ? 194 ? ? occ ? ? -9.525808e-01 ? -2.592125e+01 > ? ? ? ?Energy of MO: ? 195 ? ? occ ? ? -9.507936e-01 ? -2.587262e+01 > ? ? ? ?Energy of MO: ? 196 ? ? occ ? ? -9.478788e-01 ? -2.579330e+01 > ? ? ? ?Energy of MO: ? 197 ? ? occ ? ? -9.466926e-01 ? -2.576102e+01 > ? ? ? ?Energy of MO: ? 198 ? ? occ ? ? -9.378173e-01 ? -2.551951e+01 > ? ? ? ?Energy of MO: ? 199 ? ? occ ? ? -9.372731e-01 ? -2.550470e+01 > ? ? ? ?Energy of MO: ? 200 ? ? occ ? ? -9.363138e-01 ? -2.547860e+01 > ? ? ? ?Energy of MO: ? 201 ? ? occ ? ? -9.265170e-01 ? -2.521201e+01 > ? ? ? ?Energy of MO: ? 202 ? ? occ ? ? -9.243590e-01 ? -2.515329e+01 > ? ? ? ?Energy of MO: ? 203 ? ? occ ? ? -9.180471e-01 ? -2.498153e+01 > ? ? ? ?Energy of MO: ? 204 ? ? occ ? ? -9.161627e-01 ? -2.493026e+01 > ? ? ? ?Energy of MO: ? 205 ? ? occ ? ? -9.157257e-01 ? -2.491836e+01 > ? ? ? ?Energy of MO: ? 206 ? ? occ ? ? -9.139660e-01 ? -2.487048e+01 > ? ? ? ?Energy of MO: ? 207 ? ? occ ? ? -9.129639e-01 ? -2.484321e+01 > ? ? ? ?Energy of MO: ? 208 ? ? occ ? ? -9.107251e-01 ? -2.478229e+01 > ? ? ? ?Energy of MO: ? 209 ? ? occ ? ? -9.053389e-01 ? -2.463572e+01 > ? ? ? ?Energy of MO: ? 210 ? ? occ ? ? -9.052098e-01 ? -2.463221e+01 > ? ? ? ?Energy of MO: ? 211 ? ? occ ? ? -8.997934e-01 ? -2.448482e+01 > ? ? ? ?Energy of MO: ? 212 ? ? occ ? ? -8.987104e-01 ? -2.445535e+01 > ? ? ? ?Energy of MO: ? 213 ? ? occ ? ? -8.982195e-01 ? -2.444199e+01 > ? ? ? ?Energy of MO: ? 214 ? ? occ ? ? -8.905659e-01 ? -2.423372e+01 > ? ? ? ?Energy of MO: ? 215 ? ? occ ? ? -8.894563e-01 ? -2.420353e+01 > ? ? ? ?Energy of MO: ? 216 ? ? occ ? ? -8.888740e-01 ? -2.418769e+01 > ? ? ? ?Energy of MO: ? 217 ? ? occ ? ? -8.881037e-01 ? -2.416673e+01 > ? ? ? ?Energy of MO: ? 218 ? ? occ ? ? -8.867920e-01 ? -2.413103e+01 > ? ? ? ?Energy of MO: ? 219 ? ? occ ? ? -8.847898e-01 ? -2.407655e+01 > ? ? ? ?Energy of MO: ? 220 ? ? occ ? ? -8.845054e-01 ? -2.406881e+01 > ? ? ? ?Energy of MO: ? 221 ? ? occ ? ? -8.833790e-01 ? -2.403816e+01 > ? ? ? ?Energy of MO: ? 222 ? ? occ ? ? -8.830136e-01 ? -2.402822e+01 > ? ? ? ?Energy of MO: ? 223 ? ? occ ? ? -8.715394e-01 ? -2.371598e+01 > ? ? ? ?Energy of MO: ? 224 ? ? occ ? ? -8.708963e-01 ? -2.369848e+01 > ? ? ? ?Energy of MO: ? 225 ? ? occ ? ? -8.668011e-01 ? -2.358705e+01 > ? ? ? ?Energy of MO: ? 226 ? ? occ ? ? -8.667623e-01 ? -2.358599e+01 > ? ? ? ?Energy of MO: ? 227 ? ? occ ? ? -8.636090e-01 ? -2.350018e+01 > ? ? ? ?Energy of MO: ? 228 ? ? occ ? ? -8.633906e-01 ? -2.349424e+01 > ? ? ? ?Energy of MO: ? 229 ? ? occ ? ? -8.613176e-01 ? -2.343783e+01 > ? ? ? ?Energy of MO: ? 230 ? ? occ ? ? -8.598366e-01 ? -2.339753e+01 > ? ? ? ?Energy of MO: ? 231 ? ? occ ? ? -8.595441e-01 ? -2.338957e+01 > ? ? ? ?Energy of MO: ? 232 ? ? occ ? ? -8.592336e-01 ? -2.338112e+01 > ? ? ? ?Energy of MO: ? 233 ? ? occ ? ? -8.579294e-01 ? -2.334563e+01 > ? ? ? ?Energy of MO: ? 234 ? ? occ ? ? -8.569501e-01 ? -2.331898e+01 > ? ? ? ?Energy of MO: ? 235 ? ? occ ? ? -8.567922e-01 ? -2.331469e+01 > ? ? ? ?Energy of MO: ? 236 ? ? occ ? ? -8.530466e-01 ? -2.321277e+01 > ? ? ? ?Energy of MO: ? 237 ? ? occ ? ? -8.526642e-01 ? -2.320236e+01 > ? ? ? ?Energy of MO: ? 238 ? ? occ ? ? -8.513907e-01 ? -2.316771e+01 > ? ? ? ?Energy of MO: ? 239 ? ? occ ? ? -8.502434e-01 ? -2.313649e+01 > ? ? ? ?Energy of MO: ? 240 ? ? occ ? ? -8.488254e-01 ? -2.309790e+01 > ? ? ? ?Energy of MO: ? 241 ? ? occ ? ? -8.469916e-01 ? -2.304800e+01 > ? ? ? ?Energy of MO: ? 242 ? ? occ ? ? -8.440335e-01 ? -2.296750e+01 > ? ? ? ?Energy of MO: ? 243 ? ? occ ? ? -8.433451e-01 ? -2.294877e+01 > ? ? ? ?Energy of MO: ? 244 ? ? occ ? ? -8.413327e-01 ? -2.289401e+01 > ? ? ? ?Energy of MO: ? 245 ? ? occ ? ? -8.406230e-01 ? -2.287470e+01 > ? ? ? ?Energy of MO: ? 246 ? ? occ ? ? -8.394870e-01 ? -2.284379e+01 > ? ? ? ?Energy of MO: ? 247 ? ? occ ? ? -8.393113e-01 ? -2.283900e+01 > ? ? ? ?Energy of MO: ? 248 ? ? occ ? ? -8.372825e-01 ? -2.278380e+01 > ? ? ? ?Energy of MO: ? 249 ? ? occ ? ? -8.354669e-01 ? -2.273439e+01 > ? ? ? ?Energy of MO: ? 250 ? ? occ ? ? -8.315702e-01 ? -2.262836e+01 > ? ? ? ?Energy of MO: ? 251 ? ? occ ? ? -8.300000e-01 ? -2.258563e+01 > ? ? ? ?Energy of MO: ? 252 ? ? occ ? ? -8.299365e-01 ? -2.258390e+01 > ? ? ? ?Energy of MO: ? 253 ? ? occ ? ? -8.292809e-01 ? -2.256606e+01 > ? ? ? ?Energy of MO: ? 254 ? ? occ ? ? -8.281820e-01 ? -2.253616e+01 > ? ? ? ?Energy of MO: ? 255 ? ? occ ? ? -8.260328e-01 ? -2.247768e+01 > ? ? ? ?Energy of MO: ? 256 ? ? occ ? ? -8.259072e-01 ? -2.247426e+01 > ? ? ? ?Energy of MO: ? 257 ? ? occ ? ? -8.255988e-01 ? -2.246587e+01 > ? ? ? ?Energy of MO: ? 258 ? ? occ ? ? -8.215624e-01 ? -2.235603e+01 > ? ? ? ?Energy of MO: ? 259 ? ? occ ? ? -8.176265e-01 ? -2.224893e+01 > ? ? ? ?Energy of MO: ? 260 ? ? occ ? ? -8.164953e-01 ? -2.221815e+01 > ? ? ? ?Energy of MO: ? 261 ? ? occ ? ? -8.156100e-01 ? -2.219405e+01 > ? ? ? ?Energy of MO: ? 262 ? ? occ ? ? -8.136182e-01 ? -2.213985e+01 > ? ? ? ?Energy of MO: ? 263 ? ? occ ? ? -8.112052e-01 ? -2.207419e+01 > ? ? ? ?Energy of MO: ? 264 ? ? occ ? ? -8.106645e-01 ? -2.205948e+01 > ? ? ? ?Energy of MO: ? 265 ? ? occ ? ? -8.073172e-01 ? -2.196840e+01 > ? ? ? ?Energy of MO: ? 266 ? ? occ ? ? -8.070931e-01 ? -2.196230e+01 > ? ? ? ?Energy of MO: ? 267 ? ? occ ? ? -8.044107e-01 ? -2.188931e+01 > ? ? ? ?Energy of MO: ? 268 ? ? occ ? ? -8.043264e-01 ? -2.188701e+01 > ? ? ? ?Energy of MO: ? 269 ? ? occ ? ? -7.990384e-01 ? -2.174312e+01 > ? ? ? ?Energy of MO: ? 270 ? ? occ ? ? -7.986550e-01 ? -2.173268e+01 > ? ? ? ?Energy of MO: ? 271 ? ? occ ? ? -7.983024e-01 ? -2.172309e+01 > ? ? ? ?Energy of MO: ? 272 ? ? occ ? ? -7.978318e-01 ? -2.171028e+01 > ? ? ? ?Energy of MO: ? 273 ? ? occ ? ? -7.917157e-01 ? -2.154385e+01 > ? ? ? ?Energy of MO: ? 274 ? ? occ ? ? -7.896875e-01 ? -2.148866e+01 > ? ? ? ?Energy of MO: ? 275 ? ? occ ? ? -7.856741e-01 ? -2.137945e+01 > ? ? ? ?Energy of MO: ? 276 ? ? occ ? ? -7.856012e-01 ? -2.137747e+01 > ? ? ? ?Energy of MO: ? 277 ? ? occ ? ? -7.841902e-01 ? -2.133907e+01 > ? ? ? ?Energy of MO: ? 278 ? ? occ ? ? -7.840641e-01 ? -2.133564e+01 > ? ? ? ?Energy of MO: ? 279 ? ? occ ? ? -7.830171e-01 ? -2.130715e+01 > ? ? ? ?Energy of MO: ? 280 ? ? occ ? ? -7.804250e-01 ? -2.123661e+01 > ? ? ? ?Energy of MO: ? 281 ? ? occ ? ? -7.791220e-01 ? -2.120116e+01 > ? ? ? ?Energy of MO: ? 282 ? ? occ ? ? -7.721193e-01 ? -2.101060e+01 > ? ? ? ?Energy of MO: ? 283 ? ? occ ? ? -7.700931e-01 ? -2.095547e+01 > ? ? ? ?Energy of MO: ? 284 ? ? occ ? ? -7.698395e-01 ? -2.094857e+01 > ? ? ? ?Energy of MO: ? 285 ? ? occ ? ? -7.625422e-01 ? -2.074999e+01 > ? ? ? ?Energy of MO: ? 286 ? ? occ ? ? -7.615681e-01 ? -2.072349e+01 > ? ? ? ?Energy of MO: ? 287 ? ? occ ? ? -7.611445e-01 ? -2.071196e+01 > ? ? ? ?Energy of MO: ? 288 ? ? occ ? ? -7.588899e-01 ? -2.065061e+01 > ? ? ? ?Energy of MO: ? 289 ? ? occ ? ? -7.554013e-01 ? -2.055568e+01 > ? ? ? ?Energy of MO: ? 290 ? ? occ ? ? -7.546380e-01 ? -2.053491e+01 > ? ? ? ?Energy of MO: ? 291 ? ? occ ? ? -7.543693e-01 ? -2.052760e+01 > ? ? ? ?Energy of MO: ? 292 ? ? occ ? ? -7.522731e-01 ? -2.047056e+01 > ? ? ? ?Energy of MO: ? 293 ? ? occ ? ? -7.515340e-01 ? -2.045044e+01 > ? ? ? ?Energy of MO: ? 294 ? ? occ ? ? -7.507617e-01 ? -2.042943e+01 > ? ? ? ?Energy of MO: ? 295 ? ? occ ? ? -7.476074e-01 ? -2.034360e+01 > ? ? ? ?Energy of MO: ? 296 ? ? occ ? ? -7.466552e-01 ? -2.031768e+01 > ? ? ? ?Energy of MO: ? 297 ? ? occ ? ? -7.442671e-01 ? -2.025270e+01 > ? ? ? ?Energy of MO: ? 298 ? ? occ ? ? -7.437807e-01 ? -2.023946e+01 > ? ? ? ?Energy of MO: ? 299 ? ? occ ? ? -7.427816e-01 ? -2.021228e+01 > ? ? ? ?Energy of MO: ? 300 ? ? occ ? ? -7.399787e-01 ? -2.013601e+01 > ? ? ? ?Energy of MO: ? 301 ? ? occ ? ? -7.399476e-01 ? -2.013516e+01 > ? ? ? ?Energy of MO: ? 302 ? ? occ ? ? -7.382930e-01 ? -2.009014e+01 > ? ? ? ?Energy of MO: ? 303 ? ? occ ? ? -7.379852e-01 ? -2.008176e+01 > ? ? ? ?Energy of MO: ? 304 ? ? occ ? ? -7.379712e-01 ? -2.008138e+01 > ? ? ? ?Energy of MO: ? 305 ? ? occ ? ? -7.372618e-01 ? -2.006208e+01 > ? ? ? ?Energy of MO: ? 306 ? ? occ ? ? -7.361094e-01 ? -2.003072e+01 > ? ? ? ?Energy of MO: ? 307 ? ? occ ? ? -7.358177e-01 ? -2.002278e+01 > ? ? ? ?Energy of MO: ? 308 ? ? occ ? ? -7.356490e-01 ? -2.001819e+01 > ? ? ? ?Energy of MO: ? 309 ? ? occ ? ? -7.353519e-01 ? -2.001010e+01 > ? ? ? ?Energy of MO: ? 310 ? ? occ ? ? -7.344786e-01 ? -1.998634e+01 > ? ? ? ?Energy of MO: ? 311 ? ? occ ? ? -7.336454e-01 ? -1.996367e+01 > ? ? ? ?Energy of MO: ? 312 ? ? occ ? ? -7.335731e-01 ? -1.996170e+01 > ? ? ? ?Energy of MO: ? 313 ? ? occ ? ? -7.325605e-01 ? -1.993415e+01 > ? ? ? ?Energy of MO: ? 314 ? ? occ ? ? -7.320898e-01 ? -1.992134e+01 > ? ? ? ?Energy of MO: ? 315 ? ? occ ? ? -7.291728e-01 ? -1.984196e+01 > ? ? ? ?Energy of MO: ? 316 ? ? occ ? ? -7.288795e-01 ? -1.983398e+01 > ? ? ? ?Energy of MO: ? 317 ? ? occ ? ? -7.284091e-01 ? -1.982118e+01 > ? ? ? ?Energy of MO: ? 318 ? ? occ ? ? -7.281972e-01 ? -1.981541e+01 > ? ? ? ?Energy of MO: ? 319 ? ? occ ? ? -7.263306e-01 ? -1.976462e+01 > ? ? ? ?Energy of MO: ? 320 ? ? occ ? ? -7.247193e-01 ? -1.972077e+01 > ? ? ? ?Energy of MO: ? 321 ? ? occ ? ? -7.227182e-01 ? -1.966632e+01 > ? ? ? ?Energy of MO: ? 322 ? ? occ ? ? -7.221835e-01 ? -1.965177e+01 > ? ? ? ?Energy of MO: ? 323 ? ? occ ? ? -7.218669e-01 ? -1.964315e+01 > ? ? ? ?Energy of MO: ? 324 ? ? occ ? ? -7.212244e-01 ? -1.962567e+01 > ? ? ? ?Energy of MO: ? 325 ? ? occ ? ? -7.207716e-01 ? -1.961335e+01 > ? ? ? ?Energy of MO: ? 326 ? ? occ ? ? -7.200156e-01 ? -1.959278e+01 > ? ? ? ?Energy of MO: ? 327 ? ? occ ? ? -7.182661e-01 ? -1.954517e+01 > ? ? ? ?Energy of MO: ? 328 ? ? occ ? ? -7.175202e-01 ? -1.952487e+01 > ? ? ? ?Energy of MO: ? 329 ? ? occ ? ? -7.174770e-01 ? -1.952370e+01 > ? ? ? ?Energy of MO: ? 330 ? ? occ ? ? -7.144272e-01 ? -1.944071e+01 > ? ? ? ?Energy of MO: ? 331 ? ? occ ? ? -7.141406e-01 ? -1.943291e+01 > ? ? ? ?Energy of MO: ? 332 ? ? occ ? ? -7.123546e-01 ? -1.938431e+01 > ? ? ? ?Energy of MO: ? 333 ? ? occ ? ? -7.086387e-01 ? -1.928319e+01 > ? ? ? ?Energy of MO: ? 334 ? ? occ ? ? -7.077567e-01 ? -1.925919e+01 > ? ? ? ?Energy of MO: ? 335 ? ? occ ? ? -7.064047e-01 ? -1.922240e+01 > ? ? ? ?Energy of MO: ? 336 ? ? occ ? ? -7.063300e-01 ? -1.922037e+01 > ? ? ? ?Energy of MO: ? 337 ? ? occ ? ? -7.041424e-01 ? -1.916084e+01 > ? ? ? ?Energy of MO: ? 338 ? ? occ ? ? -7.018073e-01 ? -1.909730e+01 > ? ? ? ?Energy of MO: ? 339 ? ? occ ? ? -6.989646e-01 ? -1.901995e+01 > ? ? ? ?Energy of MO: ? 340 ? ? occ ? ? -6.952208e-01 ? -1.891807e+01 > ? ? ? ?Energy of MO: ? 341 ? ? occ ? ? -6.936136e-01 ? -1.887434e+01 > ? ? ? ?Energy of MO: ? 342 ? ? occ ? ? -6.935473e-01 ? -1.887253e+01 > ? ? ? ?Energy of MO: ? 343 ? ? occ ? ? -6.911394e-01 ? -1.880701e+01 > ? ? ? ?Energy of MO: ? 344 ? ? occ ? ? -6.907600e-01 ? -1.879669e+01 > ? ? ? ?Energy of MO: ? 345 ? ? occ ? ? -6.882162e-01 ? -1.872747e+01 > ? ? ? ?Energy of MO: ? 346 ? ? occ ? ? -6.879222e-01 ? -1.871947e+01 > ? ? ? ?Energy of MO: ? 347 ? ? occ ? ? -6.877756e-01 ? -1.871547e+01 > ? ? ? ?Energy of MO: ? 348 ? ? occ ? ? -6.865347e-01 ? -1.868171e+01 > ? ? ? ?Energy of MO: ? 349 ? ? occ ? ? -6.854043e-01 ? -1.865095e+01 > ? ? ? ?Energy of MO: ? 350 ? ? occ ? ? -6.841253e-01 ? -1.861615e+01 > ? ? ? ?Energy of MO: ? 351 ? ? occ ? ? -6.838834e-01 ? -1.860956e+01 > ? ? ? ?Energy of MO: ? 352 ? ? occ ? ? -6.836382e-01 ? -1.860289e+01 > ? ? ? ?Energy of MO: ? 353 ? ? occ ? ? -6.835110e-01 ? -1.859943e+01 > ? ? ? ?Energy of MO: ? 354 ? ? occ ? ? -6.808053e-01 ? -1.852580e+01 > ? ? ? ?Energy of MO: ? 355 ? ? occ ? ? -6.800943e-01 ? -1.850646e+01 > ? ? ? ?Energy of MO: ? 356 ? ? occ ? ? -6.774403e-01 ? -1.843424e+01 > ? ? ? ?Energy of MO: ? 357 ? ? occ ? ? -6.770000e-01 ? -1.842226e+01 > ? ? ? ?Energy of MO: ? 358 ? ? occ ? ? -6.764523e-01 ? -1.840735e+01 > ? ? ? ?Energy of MO: ? 359 ? ? occ ? ? -6.747185e-01 ? -1.836017e+01 > ? ? ? ?Energy of MO: ? 360 ? ? occ ? ? -6.742947e-01 ? -1.834864e+01 > ? ? ? ?Energy of MO: ? 361 ? ? occ ? ? -6.742542e-01 ? -1.834754e+01 > ? ? ? ?Energy of MO: ? 362 ? ? occ ? ? -6.723109e-01 ? -1.829466e+01 > ? ? ? ?Energy of MO: ? 363 ? ? occ ? ? -6.718733e-01 ? -1.828275e+01 > ? ? ? ?Energy of MO: ? 364 ? ? occ ? ? -6.714737e-01 ? -1.827188e+01 > ? ? ? ?Energy of MO: ? 365 ? ? occ ? ? -6.702670e-01 ? -1.823904e+01 > ? ? ? ?Energy of MO: ? 366 ? ? occ ? ? -6.697006e-01 ? -1.822363e+01 > ? ? ? ?Energy of MO: ? 367 ? ? occ ? ? -6.692391e-01 ? -1.821107e+01 > ? ? ? ?Energy of MO: ? 368 ? ? occ ? ? -6.684089e-01 ? -1.818848e+01 > ? ? ? ?Energy of MO: ? 369 ? ? occ ? ? -6.683523e-01 ? -1.818694e+01 > ? ? ? ?Energy of MO: ? 370 ? ? occ ? ? -6.681810e-01 ? -1.818228e+01 > ? ? ? ?Energy of MO: ? 371 ? ? occ ? ? -6.675751e-01 ? -1.816579e+01 > ? ? ? ?Energy of MO: ? 372 ? ? occ ? ? -6.675288e-01 ? -1.816453e+01 > ? ? ? ?Energy of MO: ? 373 ? ? occ ? ? -6.658812e-01 ? -1.811969e+01 > ? ? ? ?Energy of MO: ? 374 ? ? occ ? ? -6.649252e-01 ? -1.809368e+01 > ? ? ? ?Energy of MO: ? 375 ? ? occ ? ? -6.648145e-01 ? -1.809067e+01 > ? ? ? ?Energy of MO: ? 376 ? ? occ ? ? -6.635959e-01 ? -1.805751e+01 > ? ? ? ?Energy of MO: ? 377 ? ? occ ? ? -6.633156e-01 ? -1.804988e+01 > ? ? ? ?Energy of MO: ? 378 ? ? occ ? ? -6.624111e-01 ? -1.802527e+01 > ? ? ? ?Energy of MO: ? 379 ? ? occ ? ? -6.612602e-01 ? -1.799395e+01 > ? ? ? ?Energy of MO: ? 380 ? ? occ ? ? -6.596660e-01 ? -1.795057e+01 > ? ? ? ?Energy of MO: ? 381 ? ? occ ? ? -6.566261e-01 ? -1.786785e+01 > ? ? ? ?Energy of MO: ? 382 ? ? occ ? ? -6.557163e-01 ? -1.784309e+01 > ? ? ? ?Energy of MO: ? 383 ? ? occ ? ? -6.537797e-01 ? -1.779039e+01 > ? ? ? ?Energy of MO: ? 384 ? ? occ ? ? -6.531441e-01 ? -1.777310e+01 > ? ? ? ?Energy of MO: ? 385 ? ? occ ? ? -6.529966e-01 ? -1.776908e+01 > ? ? ? ?Energy of MO: ? 386 ? ? occ ? ? -6.517198e-01 ? -1.773434e+01 > ? ? ? ?Energy of MO: ? 387 ? ? occ ? ? -6.516563e-01 ? -1.773261e+01 > ? ? ? ?Energy of MO: ? 388 ? ? occ ? ? -6.512567e-01 ? -1.772174e+01 > ? ? ? ?Energy of MO: ? 389 ? ? occ ? ? -6.510160e-01 ? -1.771519e+01 > ? ? ? ?Energy of MO: ? 390 ? ? occ ? ? -6.481848e-01 ? -1.763815e+01 > ? ? ? ?Energy of MO: ? 391 ? ? occ ? ? -6.481255e-01 ? -1.763653e+01 > ? ? ? ?Energy of MO: ? 392 ? ? occ ? ? -6.469133e-01 ? -1.760355e+01 > ? ? ? ?Energy of MO: ? 393 ? ? occ ? ? -6.453101e-01 ? -1.755992e+01 > ? ? ? ?Energy of MO: ? 394 ? ? occ ? ? -6.441812e-01 ? -1.752920e+01 > ? ? ? ?Energy of MO: ? 395 ? ? occ ? ? -6.438101e-01 ? -1.751911e+01 > ? ? ? ?Energy of MO: ? 396 ? ? occ ? ? -6.419169e-01 ? -1.746759e+01 > ? ? ? ?Energy of MO: ? 397 ? ? occ ? ? -6.409990e-01 ? -1.744261e+01 > ? ? ? ?Energy of MO: ? 398 ? ? occ ? ? -6.402416e-01 ? -1.742200e+01 > ? ? ? ?Energy of MO: ? 399 ? ? occ ? ? -6.399271e-01 ? -1.741344e+01 > ? ? ? ?Energy of MO: ? 400 ? ? occ ? ? -6.398880e-01 ? -1.741238e+01 > ? ? ? ?Energy of MO: ? 401 ? ? occ ? ? -6.385408e-01 ? -1.737572e+01 > ? ? ? ?Energy of MO: ? 402 ? ? occ ? ? -6.372436e-01 ? -1.734042e+01 > ? ? ? ?Energy of MO: ? 403 ? ? occ ? ? -6.361369e-01 ? -1.731030e+01 > ? ? ? ?Energy of MO: ? 404 ? ? occ ? ? -6.358816e-01 ? -1.730336e+01 > ? ? ? ?Energy of MO: ? 405 ? ? occ ? ? -6.340182e-01 ? -1.725265e+01 > ? ? ? ?Energy of MO: ? 406 ? ? occ ? ? -6.338921e-01 ? -1.724922e+01 > ? ? ? ?Energy of MO: ? 407 ? ? occ ? ? -6.335951e-01 ? -1.724114e+01 > ? ? ? ?Energy of MO: ? 408 ? ? occ ? ? -6.332205e-01 ? -1.723094e+01 > ? ? ? ?Energy of MO: ? 409 ? ? occ ? ? -6.318897e-01 ? -1.719473e+01 > ? ? ? ?Energy of MO: ? 410 ? ? occ ? ? -6.316350e-01 ? -1.718780e+01 > ? ? ? ?Energy of MO: ? 411 ? ? occ ? ? -6.309490e-01 ? -1.716913e+01 > ? ? ? ?Energy of MO: ? 412 ? ? occ ? ? -6.307747e-01 ? -1.716439e+01 > ? ? ? ?Energy of MO: ? 413 ? ? occ ? ? -6.286713e-01 ? -1.710715e+01 > ? ? ? ?Energy of MO: ? 414 ? ? occ ? ? -6.285941e-01 ? -1.710505e+01 > ? ? ? ?Energy of MO: ? 415 ? ? occ ? ? -6.281886e-01 ? -1.709402e+01 > ? ? ? ?Energy of MO: ? 416 ? ? occ ? ? -6.279041e-01 ? -1.708628e+01 > ? ? ? ?Energy of MO: ? 417 ? ? occ ? ? -6.278414e-01 ? -1.708457e+01 > ? ? ? ?Energy of MO: ? 418 ? ? occ ? ? -6.275708e-01 ? -1.707721e+01 > ? ? ? ?Energy of MO: ? 419 ? ? occ ? ? -6.275396e-01 ? -1.707636e+01 > ? ? ? ?Energy of MO: ? 420 ? ? occ ? ? -6.273552e-01 ? -1.707134e+01 > ? ? ? ?Energy of MO: ? 421 ? ? occ ? ? -6.267273e-01 ? -1.705425e+01 > ? ? ? ?Energy of MO: ? 422 ? ? occ ? ? -6.243000e-01 ? -1.698820e+01 > ? ? ? ?Energy of MO: ? 423 ? ? occ ? ? -6.223749e-01 ? -1.693582e+01 > ? ? ? ?Energy of MO: ? 424 ? ? occ ? ? -6.216112e-01 ? -1.691504e+01 > ? ? ? ?Energy of MO: ? 425 ? ? occ ? ? -6.200288e-01 ? -1.687198e+01 > ? ? ? ?Energy of MO: ? 426 ? ? occ ? ? -6.195681e-01 ? -1.685944e+01 > ? ? ? ?Energy of MO: ? 427 ? ? occ ? ? -6.192384e-01 ? -1.685047e+01 > ? ? ? ?Energy of MO: ? 428 ? ? occ ? ? -6.174543e-01 ? -1.680192e+01 > ? ? ? ?Energy of MO: ? 429 ? ? occ ? ? -6.161612e-01 ? -1.676673e+01 > ? ? ? ?Energy of MO: ? 430 ? ? occ ? ? -6.160416e-01 ? -1.676348e+01 > ? ? ? ?Energy of MO: ? 431 ? ? occ ? ? -6.143932e-01 ? -1.671862e+01 > ? ? ? ?Energy of MO: ? 432 ? ? occ ? ? -6.142839e-01 ? -1.671565e+01 > ? ? ? ?Energy of MO: ? 433 ? ? occ ? ? -6.117356e-01 ? -1.664631e+01 > ? ? ? ?Energy of MO: ? 434 ? ? occ ? ? -6.111595e-01 ? -1.663063e+01 > ? ? ? ?Energy of MO: ? 435 ? ? occ ? ? -6.107666e-01 ? -1.661994e+01 > ? ? ? ?Energy of MO: ? 436 ? ? occ ? ? -6.102649e-01 ? -1.660629e+01 > ? ? ? ?Energy of MO: ? 437 ? ? occ ? ? -6.102187e-01 ? -1.660503e+01 > ? ? ? ?Energy of MO: ? 438 ? ? occ ? ? -6.100835e-01 ? -1.660135e+01 > ? ? ? ?Energy of MO: ? 439 ? ? occ ? ? -6.095161e-01 ? -1.658591e+01 > ? ? ? ?Energy of MO: ? 440 ? ? occ ? ? -6.093125e-01 ? -1.658037e+01 > ? ? ? ?Energy of MO: ? 441 ? ? occ ? ? -6.082384e-01 ? -1.655114e+01 > ? ? ? ?Energy of MO: ? 442 ? ? occ ? ? -6.075254e-01 ? -1.653174e+01 > ? ? ? ?Energy of MO: ? 443 ? ? occ ? ? -6.074102e-01 ? -1.652860e+01 > ? ? ? ?Energy of MO: ? 444 ? ? occ ? ? -6.073753e-01 ? -1.652766e+01 > ? ? ? ?Energy of MO: ? 445 ? ? occ ? ? -6.072825e-01 ? -1.652513e+01 > ? ? ? ?Energy of MO: ? 446 ? ? occ ? ? -6.054665e-01 ? -1.647571e+01 > ? ? ? ?Energy of MO: ? 447 ? ? occ ? ? -6.045527e-01 ? -1.645085e+01 > ? ? ? ?Energy of MO: ? 448 ? ? occ ? ? -6.045169e-01 ? -1.644987e+01 > ? ? ? ?Energy of MO: ? 449 ? ? occ ? ? -6.042573e-01 ? -1.644281e+01 > ? ? ? ?Energy of MO: ? 450 ? ? occ ? ? -6.036173e-01 ? -1.642539e+01 > ? ? ? ?Energy of MO: ? 451 ? ? occ ? ? -6.035599e-01 ? -1.642383e+01 > ? ? ? ?Energy of MO: ? 452 ? ? occ ? ? -6.032196e-01 ? -1.641457e+01 > ? ? ? ?Energy of MO: ? 453 ? ? occ ? ? -6.026645e-01 ? -1.639947e+01 > ? ? ? ?Energy of MO: ? 454 ? ? occ ? ? -6.025157e-01 ? -1.639542e+01 > ? ? ? ?Energy of MO: ? 455 ? ? occ ? ? -6.013194e-01 ? -1.636286e+01 > ? ? ? ?Energy of MO: ? 456 ? ? occ ? ? -6.002444e-01 ? -1.633361e+01 > ? ? ? ?Energy of MO: ? 457 ? ? occ ? ? -5.999970e-01 ? -1.632688e+01 > ? ? ? ?Energy of MO: ? 458 ? ? occ ? ? -5.992781e-01 ? -1.630732e+01 > ? ? ? ?Energy of MO: ? 459 ? ? occ ? ? -5.991900e-01 ? -1.630492e+01 > ? ? ? ?Energy of MO: ? 460 ? ? occ ? ? -5.990963e-01 ? -1.630237e+01 > ? ? ? ?Energy of MO: ? 461 ? ? occ ? ? -5.986581e-01 ? -1.629045e+01 > ? ? ? ?Energy of MO: ? 462 ? ? occ ? ? -5.985899e-01 ? -1.628859e+01 > ? ? ? ?Energy of MO: ? 463 ? ? occ ? ? -5.978030e-01 ? -1.626718e+01 > ? ? ? ?Energy of MO: ? 464 ? ? occ ? ? -5.971877e-01 ? -1.625043e+01 > ? ? ? ?Energy of MO: ? 465 ? ? occ ? ? -5.968451e-01 ? -1.624111e+01 > ? ? ? ?Energy of MO: ? 466 ? ? occ ? ? -5.959953e-01 ? -1.621799e+01 > ? ? ? ?Energy of MO: ? 467 ? ? occ ? ? -5.955478e-01 ? -1.620581e+01 > ? ? ? ?Energy of MO: ? 468 ? ? occ ? ? -5.952269e-01 ? -1.619708e+01 > ? ? ? ?Energy of MO: ? 469 ? ? occ ? ? -5.951775e-01 ? -1.619573e+01 > ? ? ? ?Energy of MO: ? 470 ? ? occ ? ? -5.926488e-01 ? -1.612692e+01 > ? ? ? ?Energy of MO: ? 471 ? ? occ ? ? -5.926131e-01 ? -1.612595e+01 > ? ? ? ?Energy of MO: ? 472 ? ? occ ? ? -5.919255e-01 ? -1.610724e+01 > ? ? ? ?Energy of MO: ? 473 ? ? occ ? ? -5.918495e-01 ? -1.610517e+01 > ? ? ? ?Energy of MO: ? 474 ? ? occ ? ? -5.912688e-01 ? -1.608937e+01 > ? ? ? ?Energy of MO: ? 475 ? ? occ ? ? -5.909965e-01 ? -1.608196e+01 > ? ? ? ?Energy of MO: ? 476 ? ? occ ? ? -5.906704e-01 ? -1.607309e+01 > ? ? ? ?Energy of MO: ? 477 ? ? occ ? ? -5.902166e-01 ? -1.606074e+01 > ? ? ? ?Energy of MO: ? 478 ? ? occ ? ? -5.898375e-01 ? -1.605042e+01 > ? ? ? ?Energy of MO: ? 479 ? ? occ ? ? -5.896409e-01 ? -1.604507e+01 > ? ? ? ?Energy of MO: ? 480 ? ? occ ? ? -5.892139e-01 ? -1.603346e+01 > ? ? ? ?Energy of MO: ? 481 ? ? occ ? ? -5.887816e-01 ? -1.602169e+01 > ? ? ? ?Energy of MO: ? 482 ? ? occ ? ? -5.883305e-01 ? -1.600942e+01 > ? ? ? ?Energy of MO: ? 483 ? ? occ ? ? -5.878612e-01 ? -1.599664e+01 > ? ? ? ?Energy of MO: ? 484 ? ? occ ? ? -5.875315e-01 ? -1.598767e+01 > ? ? ? ?Energy of MO: ? 485 ? ? occ ? ? -5.874259e-01 ? -1.598480e+01 > ? ? ? ?Energy of MO: ? 486 ? ? occ ? ? -5.872696e-01 ? -1.598055e+01 > ? ? ? ?Energy of MO: ? 487 ? ? occ ? ? -5.868569e-01 ? -1.596932e+01 > ? ? ? ?Energy of MO: ? 488 ? ? occ ? ? -5.866756e-01 ? -1.596438e+01 > ? ? ? ?Energy of MO: ? 489 ? ? occ ? ? -5.866415e-01 ? -1.596346e+01 > ? ? ? ?Energy of MO: ? 490 ? ? occ ? ? -5.864603e-01 ? -1.595853e+01 > ? ? ? ?Energy of MO: ? 491 ? ? occ ? ? -5.864358e-01 ? -1.595786e+01 > ? ? ? ?Energy of MO: ? 492 ? ? occ ? ? -5.863458e-01 ? -1.595541e+01 > ? ? ? ?Energy of MO: ? 493 ? ? occ ? ? -5.856905e-01 ? -1.593758e+01 > ? ? ? ?Energy of MO: ? 494 ? ? occ ? ? -5.850515e-01 ? -1.592019e+01 > ? ? ? ?Energy of MO: ? 495 ? ? occ ? ? -5.849532e-01 ? -1.591751e+01 > ? ? ? ?Energy of MO: ? 496 ? ? occ ? ? -5.847283e-01 ? -1.591140e+01 > ? ? ? ?Energy of MO: ? 497 ? ? occ ? ? -5.843470e-01 ? -1.590102e+01 > ? ? ? ?Energy of MO: ? 498 ? ? occ ? ? -5.839975e-01 ? -1.589151e+01 > ? ? ? ?Energy of MO: ? 499 ? ? occ ? ? -5.839353e-01 ? -1.588982e+01 > ? ? ? ?Energy of MO: ? 500 ? ? occ ? ? -5.833639e-01 ? -1.587427e+01 > ? ? ? ?Energy of MO: ? 501 ? ? occ ? ? -5.824148e-01 ? -1.584844e+01 > ? ? ? ?Energy of MO: ? 502 ? ? occ ? ? -5.823362e-01 ? -1.584630e+01 > ? ? ? ?Energy of MO: ? 503 ? ? occ ? ? -5.819095e-01 ? -1.583469e+01 > ? ? ? ?Energy of MO: ? 504 ? ? occ ? ? -5.818674e-01 ? -1.583354e+01 > ? ? ? ?Energy of MO: ? 505 ? ? occ ? ? -5.812651e-01 ? -1.581715e+01 > ? ? ? ?Energy of MO: ? 506 ? ? occ ? ? -5.797081e-01 ? -1.577479e+01 > ? ? ? ?Energy of MO: ? 507 ? ? occ ? ? -5.795796e-01 ? -1.577129e+01 > ? ? ? ?Energy of MO: ? 508 ? ? occ ? ? -5.795160e-01 ? -1.576956e+01 > ? ? ? ?Energy of MO: ? 509 ? ? occ ? ? -5.790568e-01 ? -1.575706e+01 > ? ? ? ?Energy of MO: ? 510 ? ? occ ? ? -5.789466e-01 ? -1.575406e+01 > ? ? ? ?Energy of MO: ? 511 ? ? occ ? ? -5.778522e-01 ? -1.572429e+01 > ? ? ? ?Energy of MO: ? 512 ? ? occ ? ? -5.777605e-01 ? -1.572179e+01 > ? ? ? ?Energy of MO: ? 513 ? ? occ ? ? -5.773058e-01 ? -1.570942e+01 > ? ? ? ?Energy of MO: ? 514 ? ? occ ? ? -5.771593e-01 ? -1.570543e+01 > ? ? ? ?Energy of MO: ? 515 ? ? occ ? ? -5.767357e-01 ? -1.569390e+01 > ? ? ? ?Energy of MO: ? 516 ? ? occ ? ? -5.764609e-01 ? -1.568643e+01 > ? ? ? ?Energy of MO: ? 517 ? ? occ ? ? -5.762408e-01 ? -1.568043e+01 > ? ? ? ?Energy of MO: ? 518 ? ? occ ? ? -5.759186e-01 ? -1.567167e+01 > ? ? ? ?Energy of MO: ? 519 ? ? occ ? ? -5.754207e-01 ? -1.565812e+01 > ? ? ? ?Energy of MO: ? 520 ? ? occ ? ? -5.752042e-01 ? -1.565223e+01 > ? ? ? ?Energy of MO: ? 521 ? ? occ ? ? -5.749268e-01 ? -1.564468e+01 > ? ? ? ?Energy of MO: ? 522 ? ? occ ? ? -5.746665e-01 ? -1.563760e+01 > ? ? ? ?Energy of MO: ? 523 ? ? occ ? ? -5.742465e-01 ? -1.562617e+01 > ? ? ? ?Energy of MO: ? 524 ? ? occ ? ? -5.738016e-01 ? -1.561406e+01 > ? ? ? ?Energy of MO: ? 525 ? ? occ ? ? -5.734706e-01 ? -1.560505e+01 > ? ? ? ?Energy of MO: ? 526 ? ? occ ? ? -5.728570e-01 ? -1.558836e+01 > ? ? ? ?Energy of MO: ? 527 ? ? occ ? ? -5.726363e-01 ? -1.558235e+01 > ? ? ? ?Energy of MO: ? 528 ? ? occ ? ? -5.724899e-01 ? -1.557837e+01 > ? ? ? ?Energy of MO: ? 529 ? ? occ ? ? -5.716727e-01 ? -1.555613e+01 > ? ? ? ?Energy of MO: ? 530 ? ? occ ? ? -5.716360e-01 ? -1.555513e+01 > ? ? ? ?Energy of MO: ? 531 ? ? occ ? ? -5.712775e-01 ? -1.554538e+01 > ? ? ? ?Energy of MO: ? 532 ? ? occ ? ? -5.704706e-01 ? -1.552342e+01 > ? ? ? ?Energy of MO: ? 533 ? ? occ ? ? -5.699078e-01 ? -1.550810e+01 > ? ? ? ?Energy of MO: ? 534 ? ? occ ? ? -5.696410e-01 ? -1.550084e+01 > ? ? ? ?Energy of MO: ? 535 ? ? occ ? ? -5.694240e-01 ? -1.549494e+01 > ? ? ? ?Energy of MO: ? 536 ? ? occ ? ? -5.691911e-01 ? -1.548860e+01 > ? ? ? ?Energy of MO: ? 537 ? ? occ ? ? -5.683121e-01 ? -1.546468e+01 > ? ? ? ?Energy of MO: ? 538 ? ? occ ? ? -5.674673e-01 ? -1.544169e+01 > ? ? ? ?Energy of MO: ? 539 ? ? occ ? ? -5.671510e-01 ? -1.543309e+01 > ? ? ? ?Energy of MO: ? 540 ? ? occ ? ? -5.664107e-01 ? -1.541294e+01 > ? ? ? ?Energy of MO: ? 541 ? ? occ ? ? -5.662169e-01 ? -1.540767e+01 > ? ? ? ?Energy of MO: ? 542 ? ? occ ? ? -5.653186e-01 ? -1.538322e+01 > ? ? ? ?Energy of MO: ? 543 ? ? occ ? ? -5.651251e-01 ? -1.537796e+01 > ? ? ? ?Energy of MO: ? 544 ? ? occ ? ? -5.642155e-01 ? -1.535321e+01 > ? ? ? ?Energy of MO: ? 545 ? ? occ ? ? -5.637185e-01 ? -1.533968e+01 > ? ? ? ?Energy of MO: ? 546 ? ? occ ? ? -5.631771e-01 ? -1.532495e+01 > ? ? ? ?Energy of MO: ? 547 ? ? occ ? ? -5.617747e-01 ? -1.528679e+01 > ? ? ? ?Energy of MO: ? 548 ? ? occ ? ? -5.613078e-01 ? -1.527408e+01 > ? ? ? ?Energy of MO: ? 549 ? ? occ ? ? -5.608888e-01 ? -1.526268e+01 > ? ? ? ?Energy of MO: ? 550 ? ? occ ? ? -5.604525e-01 ? -1.525081e+01 > ? ? ? ?Energy of MO: ? 551 ? ? occ ? ? -5.589254e-01 ? -1.520926e+01 > ? ? ? ?Energy of MO: ? 552 ? ? occ ? ? -5.582775e-01 ? -1.519162e+01 > ? ? ? ?Energy of MO: ? 553 ? ? occ ? ? -5.580859e-01 ? -1.518641e+01 > ? ? ? ?Energy of MO: ? 554 ? ? occ ? ? -5.565951e-01 ? -1.514584e+01 > ? ? ? ?Energy of MO: ? 555 ? ? occ ? ? -5.541913e-01 ? -1.508043e+01 > ? ? ? ?Energy of MO: ? 556 ? ? occ ? ? -5.535303e-01 ? -1.506245e+01 > ? ? ? ?Energy of MO: ? 557 ? ? occ ? ? -5.531349e-01 ? -1.505169e+01 > ? ? ? ?Energy of MO: ? 558 ? ? occ ? ? -5.525839e-01 ? -1.503669e+01 > ? ? ? ?Energy of MO: ? 559 ? ? occ ? ? -5.519627e-01 ? -1.501979e+01 > ? ? ? ?Energy of MO: ? 560 ? ? occ ? ? -5.516858e-01 ? -1.501225e+01 > ? ? ? ?Energy of MO: ? 561 ? ? occ ? ? -5.508990e-01 ? -1.499085e+01 > ? ? ? ?Energy of MO: ? 562 ? ? occ ? ? -5.498525e-01 ? -1.496237e+01 > ? ? ? ?Energy of MO: ? 563 ? ? occ ? ? -5.483564e-01 ? -1.492166e+01 > ? ? ? ?Energy of MO: ? 564 ? ? occ ? ? -5.474598e-01 ? -1.489726e+01 > ? ? ? ?Energy of MO: ? 565 ? ? occ ? ? -5.460205e-01 ? -1.485809e+01 > ? ? ? ?Energy of MO: ? 566 ? ? occ ? ? -5.458405e-01 ? -1.485320e+01 > ? ? ? ?Energy of MO: ? 567 ? ? occ ? ? -5.456644e-01 ? -1.484840e+01 > ? ? ? ?Energy of MO: ? 568 ? ? occ ? ? -5.450121e-01 ? -1.483065e+01 > ? ? ? ?Energy of MO: ? 569 ? ? occ ? ? -5.448699e-01 ? -1.482678e+01 > ? ? ? ?Energy of MO: ? 570 ? ? occ ? ? -5.447792e-01 ? -1.482431e+01 > ? ? ? ?Energy of MO: ? 571 ? ? occ ? ? -5.441784e-01 ? -1.480797e+01 > ? ? ? ?Energy of MO: ? 572 ? ? occ ? ? -5.437019e-01 ? -1.479500e+01 > ? ? ? ?Energy of MO: ? 573 ? ? occ ? ? -5.436136e-01 ? -1.479260e+01 > ? ? ? ?Energy of MO: ? 574 ? ? occ ? ? -5.431358e-01 ? -1.477959e+01 > ? ? ? ?Energy of MO: ? 575 ? ? occ ? ? -5.429396e-01 ? -1.477426e+01 > ? ? ? ?Energy of MO: ? 576 ? ? occ ? ? -5.423492e-01 ? -1.475819e+01 > ? ? ? ?Energy of MO: ? 577 ? ? occ ? ? -5.417568e-01 ? -1.474207e+01 > ? ? ? ?Energy of MO: ? 578 ? ? occ ? ? -5.410694e-01 ? -1.472337e+01 > ? ? ? ?Energy of MO: ? 579 ? ? occ ? ? -5.399912e-01 ? -1.469403e+01 > ? ? ? ?Energy of MO: ? 580 ? ? occ ? ? -5.399408e-01 ? -1.469265e+01 > ? ? ? ?Energy of MO: ? 581 ? ? occ ? ? -5.391256e-01 ? -1.467047e+01 > ? ? ? ?Energy of MO: ? 582 ? ? occ ? ? -5.387270e-01 ? -1.465963e+01 > ? ? ? ?Energy of MO: ? 583 ? ? occ ? ? -5.383438e-01 ? -1.464920e+01 > ? ? ? ?Energy of MO: ? 584 ? ? occ ? ? -5.380231e-01 ? -1.464047e+01 > ? ? ? ?Energy of MO: ? 585 ? ? occ ? ? -5.377510e-01 ? -1.463307e+01 > ? ? ? ?Energy of MO: ? 586 ? ? occ ? ? -5.361414e-01 ? -1.458927e+01 > ? ? ? ?Energy of MO: ? 587 ? ? occ ? ? -5.358295e-01 ? -1.458078e+01 > ? ? ? ?Energy of MO: ? 588 ? ? occ ? ? -5.355379e-01 ? -1.457284e+01 > ? ? ? ?Energy of MO: ? 589 ? ? occ ? ? -5.351263e-01 ? -1.456164e+01 > ? ? ? ?Energy of MO: ? 590 ? ? occ ? ? -5.346825e-01 ? -1.454957e+01 > ? ? ? ?Energy of MO: ? 591 ? ? occ ? ? -5.343847e-01 ? -1.454146e+01 > ? ? ? ?Energy of MO: ? 592 ? ? occ ? ? -5.336363e-01 ? -1.452110e+01 > ? ? ? ?Energy of MO: ? 593 ? ? occ ? ? -5.331805e-01 ? -1.450870e+01 > ? ? ? ?Energy of MO: ? 594 ? ? occ ? ? -5.322514e-01 ? -1.448341e+01 > ? ? ? ?Energy of MO: ? 595 ? ? occ ? ? -5.319161e-01 ? -1.447429e+01 > ? ? ? ?Energy of MO: ? 596 ? ? occ ? ? -5.312764e-01 ? -1.445688e+01 > ? ? ? ?Energy of MO: ? 597 ? ? occ ? ? -5.300907e-01 ? -1.442462e+01 > ? ? ? ?Energy of MO: ? 598 ? ? occ ? ? -5.283870e-01 ? -1.437826e+01 > ? ? ? ?Energy of MO: ? 599 ? ? occ ? ? -5.276720e-01 ? -1.435880e+01 > ? ? ? ?Energy of MO: ? 600 ? ? occ ? ? -5.266444e-01 ? -1.433084e+01 > ? ? ? ?Energy of MO: ? 601 ? ? occ ? ? -5.238472e-01 ? -1.425472e+01 > ? ? ? ?Energy of MO: ? 602 ? ? occ ? ? -5.226996e-01 ? -1.422349e+01 > ? ? ? ?Energy of MO: ? 603 ? ? occ ? ? -5.213883e-01 ? -1.418781e+01 > ? ? ? ?Energy of MO: ? 604 ? ? occ ? ? -5.206583e-01 ? -1.416795e+01 > ? ? ? ?Energy of MO: ? 605 ? ? occ ? ? -5.199057e-01 ? -1.414747e+01 > ? ? ? ?Energy of MO: ? 606 ? ? occ ? ? -5.183100e-01 ? -1.410404e+01 > ? ? ? ?Energy of MO: ? 607 ? ? occ ? ? -5.177581e-01 ? -1.408903e+01 > ? ? ? ?Energy of MO: ? 608 ? ? occ ? ? -5.174411e-01 ? -1.408040e+01 > ? ? ? ?Energy of MO: ? 609 ? ? occ ? ? -5.168788e-01 ? -1.406510e+01 > ? ? ? ?Energy of MO: ? 610 ? ? occ ? ? -5.154805e-01 ? -1.402705e+01 > ? ? ? ?Energy of MO: ? 611 ? ? occ ? ? -5.148492e-01 ? -1.400987e+01 > ? ? ? ?Energy of MO: ? 612 ? ? occ ? ? -5.142754e-01 ? -1.399426e+01 > ? ? ? ?Energy of MO: ? 613 ? ? occ ? ? -5.127138e-01 ? -1.395177e+01 > ? ? ? ?Energy of MO: ? 614 ? ? occ ? ? -5.124132e-01 ? -1.394358e+01 > ? ? ? ?Energy of MO: ? 615 ? ? occ ? ? -5.121718e-01 ? -1.393702e+01 > ? ? ? ?Energy of MO: ? 616 ? ? occ ? ? -5.118383e-01 ? -1.392794e+01 > ? ? ? ?Energy of MO: ? 617 ? ? occ ? ? -5.103583e-01 ? -1.388767e+01 > ? ? ? ?Energy of MO: ? 618 ? ? occ ? ? -5.093970e-01 ? -1.386151e+01 > ? ? ? ?Energy of MO: ? 619 ? ? occ ? ? -5.083635e-01 ? -1.383338e+01 > ? ? ? ?Energy of MO: ? 620 ? ? occ ? ? -5.077304e-01 ? -1.381616e+01 > ? ? ? ?Energy of MO: ? 621 ? ? occ ? ? -5.074317e-01 ? -1.380803e+01 > ? ? ? ?Energy of MO: ? 622 ? ? occ ? ? -5.056646e-01 ? -1.375994e+01 > ? ? ? ?Energy of MO: ? 623 ? ? occ ? ? -5.053287e-01 ? -1.375080e+01 > ? ? ? ?Energy of MO: ? 624 ? ? occ ? ? -5.048506e-01 ? -1.373779e+01 > ? ? ? ?Energy of MO: ? 625 ? ? occ ? ? -5.038968e-01 ? -1.371184e+01 > ? ? ? ?Energy of MO: ? 626 ? ? occ ? ? -5.037798e-01 ? -1.370866e+01 > ? ? ? ?Energy of MO: ? 627 ? ? occ ? ? -5.032401e-01 ? -1.369397e+01 > ? ? ? ?Energy of MO: ? 628 ? ? occ ? ? -5.030858e-01 ? -1.368977e+01 > ? ? ? ?Energy of MO: ? 629 ? ? occ ? ? -5.020560e-01 ? -1.366175e+01 > ? ? ? ?Energy of MO: ? 630 ? ? occ ? ? -5.013729e-01 ? -1.364316e+01 > ? ? ? ?Energy of MO: ? 631 ? ? occ ? ? -5.011081e-01 ? -1.363595e+01 > ? ? ? ?Energy of MO: ? 632 ? ? occ ? ? -5.005799e-01 ? -1.362158e+01 > ? ? ? ?Energy of MO: ? 633 ? ? occ ? ? -5.005122e-01 ? -1.361974e+01 > ? ? ? ?Energy of MO: ? 634 ? ? occ ? ? -5.000176e-01 ? -1.360628e+01 > ? ? ? ?Energy of MO: ? 635 ? ? occ ? ? -4.998542e-01 ? -1.360183e+01 > ? ? ? ?Energy of MO: ? 636 ? ? occ ? ? -4.996963e-01 ? -1.359754e+01 > ? ? ? ?Energy of MO: ? 637 ? ? occ ? ? -4.995890e-01 ? -1.359462e+01 > ? ? ? ?Energy of MO: ? 638 ? ? occ ? ? -4.991223e-01 ? -1.358192e+01 > ? ? ? ?Energy of MO: ? 639 ? ? occ ? ? -4.986602e-01 ? -1.356934e+01 > ? ? ? ?Energy of MO: ? 640 ? ? occ ? ? -4.970611e-01 ? -1.352583e+01 > ? ? ? ?Energy of MO: ? 641 ? ? occ ? ? -4.958118e-01 ? -1.349183e+01 > ? ? ? ?Energy of MO: ? 642 ? ? occ ? ? -4.955937e-01 ? -1.348590e+01 > ? ? ? ?Energy of MO: ? 643 ? ? occ ? ? -4.955384e-01 ? -1.348439e+01 > ? ? ? ?Energy of MO: ? 644 ? ? occ ? ? -4.952407e-01 ? -1.347629e+01 > ? ? ? ?Energy of MO: ? 645 ? ? occ ? ? -4.951315e-01 ? -1.347332e+01 > ? ? ? ?Energy of MO: ? 646 ? ? occ ? ? -4.945350e-01 ? -1.345709e+01 > ? ? ? ?Energy of MO: ? 647 ? ? occ ? ? -4.943676e-01 ? -1.345254e+01 > ? ? ? ?Energy of MO: ? 648 ? ? occ ? ? -4.931775e-01 ? -1.342015e+01 > ? ? ? ?Energy of MO: ? 649 ? ? occ ? ? -4.920797e-01 ? -1.339028e+01 > ? ? ? ?Energy of MO: ? 650 ? ? occ ? ? -4.919716e-01 ? -1.338734e+01 > ? ? ? ?Energy of MO: ? 651 ? ? occ ? ? -4.907638e-01 ? -1.335447e+01 > ? ? ? ?Energy of MO: ? 652 ? ? occ ? ? -4.904851e-01 ? -1.334689e+01 > ? ? ? ?Energy of MO: ? 653 ? ? occ ? ? -4.903309e-01 ? -1.334269e+01 > ? ? ? ?Energy of MO: ? 654 ? ? occ ? ? -4.901322e-01 ? -1.333728e+01 > ? ? ? ?Energy of MO: ? 655 ? ? occ ? ? -4.899339e-01 ? -1.333189e+01 > ? ? ? ?Energy of MO: ? 656 ? ? occ ? ? -4.894508e-01 ? -1.331874e+01 > ? ? ? ?Energy of MO: ? 657 ? ? occ ? ? -4.892610e-01 ? -1.331358e+01 > ? ? ? ?Energy of MO: ? 658 ? ? occ ? ? -4.891415e-01 ? -1.331032e+01 > ? ? ? ?Energy of MO: ? 659 ? ? occ ? ? -4.888130e-01 ? -1.330139e+01 > ? ? ? ?Energy of MO: ? 660 ? ? occ ? ? -4.884747e-01 ? -1.329218e+01 > ? ? ? ?Energy of MO: ? 661 ? ? occ ? ? -4.879498e-01 ? -1.327790e+01 > ? ? ? ?Energy of MO: ? 662 ? ? occ ? ? -4.867527e-01 ? -1.324532e+01 > ? ? ? ?Energy of MO: ? 663 ? ? occ ? ? -4.857201e-01 ? -1.321722e+01 > ? ? ? ?Energy of MO: ? 664 ? ? occ ? ? -4.851648e-01 ? -1.320211e+01 > ? ? ? ?Energy of MO: ? 665 ? ? occ ? ? -4.847709e-01 ? -1.319139e+01 > ? ? ? ?Energy of MO: ? 666 ? ? occ ? ? -4.845746e-01 ? -1.318605e+01 > ? ? ? ?Energy of MO: ? 667 ? ? occ ? ? -4.831081e-01 ? -1.314615e+01 > ? ? ? ?Energy of MO: ? 668 ? ? occ ? ? -4.827735e-01 ? -1.313704e+01 > ? ? ? ?Energy of MO: ? 669 ? ? occ ? ? -4.824927e-01 ? -1.312940e+01 > ? ? ? ?Energy of MO: ? 670 ? ? occ ? ? -4.822807e-01 ? -1.312363e+01 > ? ? ? ?Energy of MO: ? 671 ? ? occ ? ? -4.822179e-01 ? -1.312192e+01 > ? ? ? ?Energy of MO: ? 672 ? ? occ ? ? -4.819678e-01 ? -1.311512e+01 > ? ? ? ?Energy of MO: ? 673 ? ? occ ? ? -4.806291e-01 ? -1.307869e+01 > ? ? ? ?Energy of MO: ? 674 ? ? occ ? ? -4.800930e-01 ? -1.306410e+01 > ? ? ? ?Energy of MO: ? 675 ? ? occ ? ? -4.790640e-01 ? -1.303610e+01 > ? ? ? ?Energy of MO: ? 676 ? ? occ ? ? -4.786081e-01 ? -1.302369e+01 > ? ? ? ?Energy of MO: ? 677 ? ? occ ? ? -4.780949e-01 ? -1.300973e+01 > ? ? ? ?Energy of MO: ? 678 ? ? occ ? ? -4.777468e-01 ? -1.300026e+01 > ? ? ? ?Energy of MO: ? 679 ? ? occ ? ? -4.770142e-01 ? -1.298032e+01 > ? ? ? ?Energy of MO: ? 680 ? ? occ ? ? -4.764250e-01 ? -1.296429e+01 > ? ? ? ?Energy of MO: ? 681 ? ? occ ? ? -4.747510e-01 ? -1.291873e+01 > ? ? ? ?Energy of MO: ? 682 ? ? occ ? ? -4.746604e-01 ? -1.291627e+01 > ? ? ? ?Energy of MO: ? 683 ? ? occ ? ? -4.743110e-01 ? -1.290676e+01 > ? ? ? ?Energy of MO: ? 684 ? ? occ ? ? -4.731327e-01 ? -1.287470e+01 > ? ? ? ?Energy of MO: ? 685 ? ? occ ? ? -4.711472e-01 ? -1.282067e+01 > ? ? ? ?Energy of MO: ? 686 ? ? occ ? ? -4.710007e-01 ? -1.281668e+01 > ? ? ? ?Energy of MO: ? 687 ? ? occ ? ? -4.707594e-01 ? -1.281012e+01 > ? ? ? ?Energy of MO: ? 688 ? ? occ ? ? -4.706164e-01 ? -1.280623e+01 > ? ? ? ?Energy of MO: ? 689 ? ? occ ? ? -4.705055e-01 ? -1.280321e+01 > ? ? ? ?Energy of MO: ? 690 ? ? occ ? ? -4.697854e-01 ? -1.278361e+01 > ? ? ? ?Energy of MO: ? 691 ? ? occ ? ? -4.692597e-01 ? -1.276931e+01 > ? ? ? ?Energy of MO: ? 692 ? ? occ ? ? -4.690749e-01 ? -1.276428e+01 > ? ? ? ?Energy of MO: ? 693 ? ? occ ? ? -4.682703e-01 ? -1.274239e+01 > ? ? ? ?Energy of MO: ? 694 ? ? occ ? ? -4.678492e-01 ? -1.273093e+01 > ? ? ? ?Energy of MO: ? 695 ? ? occ ? ? -4.667579e-01 ? -1.270123e+01 > ? ? ? ?Energy of MO: ? 696 ? ? occ ? ? -4.667350e-01 ? -1.270061e+01 > ? ? ? ?Energy of MO: ? 697 ? ? occ ? ? -4.658768e-01 ? -1.267725e+01 > ? ? ? ?Energy of MO: ? 698 ? ? occ ? ? -4.656950e-01 ? -1.267231e+01 > ? ? ? ?Energy of MO: ? 699 ? ? occ ? ? -4.650335e-01 ? -1.265431e+01 > ? ? ? ?Energy of MO: ? 700 ? ? occ ? ? -4.641183e-01 ? -1.262940e+01 > ? ? ? ?Energy of MO: ? 701 ? ? occ ? ? -4.639844e-01 ? -1.262576e+01 > ? ? ? ?Energy of MO: ? 702 ? ? occ ? ? -4.636535e-01 ? -1.261675e+01 > ? ? ? ?Energy of MO: ? 703 ? ? occ ? ? -4.633327e-01 ? -1.260803e+01 > ? ? ? ?Energy of MO: ? 704 ? ? occ ? ? -4.621804e-01 ? -1.257667e+01 > ? ? ? ?Energy of MO: ? 705 ? ? occ ? ? -4.616176e-01 ? -1.256136e+01 > ? ? ? ?Energy of MO: ? 706 ? ? occ ? ? -4.608710e-01 ? -1.254104e+01 > ? ? ? ?Energy of MO: ? 707 ? ? occ ? ? -4.606799e-01 ? -1.253584e+01 > ? ? ? ?Energy of MO: ? 708 ? ? occ ? ? -4.595384e-01 ? -1.250478e+01 > ? ? ? ?Energy of MO: ? 709 ? ? occ ? ? -4.595155e-01 ? -1.250415e+01 > ? ? ? ?Energy of MO: ? 710 ? ? occ ? ? -4.575201e-01 ? -1.244986e+01 > ? ? ? ?Energy of MO: ? 711 ? ? occ ? ? -4.573333e-01 ? -1.244477e+01 > ? ? ? ?Energy of MO: ? 712 ? ? occ ? ? -4.566023e-01 ? -1.242488e+01 > ? ? ? ?Energy of MO: ? 713 ? ? occ ? ? -4.563278e-01 ? -1.241741e+01 > ? ? ? ?Energy of MO: ? 714 ? ? occ ? ? -4.562370e-01 ? -1.241494e+01 > ? ? ? ?Energy of MO: ? 715 ? ? occ ? ? -4.549161e-01 ? -1.237900e+01 > ? ? ? ?Energy of MO: ? 716 ? ? occ ? ? -4.547897e-01 ? -1.237556e+01 > ? ? ? ?Energy of MO: ? 717 ? ? occ ? ? -4.541637e-01 ? -1.235852e+01 > ? ? ? ?Energy of MO: ? 718 ? ? occ ? ? -4.530268e-01 ? -1.232758e+01 > ? ? ? ?Energy of MO: ? 719 ? ? occ ? ? -4.529480e-01 ? -1.232544e+01 > ? ? ? ?Energy of MO: ? 720 ? ? occ ? ? -4.512913e-01 ? -1.228036e+01 > ? ? ? ?Energy of MO: ? 721 ? ? occ ? ? -4.507983e-01 ? -1.226694e+01 > ? ? ? ?Energy of MO: ? 722 ? ? occ ? ? -4.501499e-01 ? -1.224930e+01 > ? ? ? ?Energy of MO: ? 723 ? ? occ ? ? -4.495324e-01 ? -1.223250e+01 > ? ? ? ?Energy of MO: ? 724 ? ? occ ? ? -4.477995e-01 ? -1.218534e+01 > ? ? ? ?Energy of MO: ? 725 ? ? occ ? ? -4.462693e-01 ? -1.214370e+01 > ? ? ? ?Energy of MO: ? 726 ? ? occ ? ? -4.444731e-01 ? -1.209483e+01 > ? ? ? ?Energy of MO: ? 727 ? ? occ ? ? -4.442596e-01 ? -1.208902e+01 > ? ? ? ?Energy of MO: ? 728 ? ? occ ? ? -4.440120e-01 ? -1.208228e+01 > ? ? ? ?Energy of MO: ? 729 ? ? occ ? ? -4.432592e-01 ? -1.206179e+01 > ? ? ? ?Energy of MO: ? 730 ? ? occ ? ? -4.424256e-01 ? -1.203911e+01 > ? ? ? ?Energy of MO: ? 731 ? ? occ ? ? -4.420079e-01 ? -1.202774e+01 > ? ? ? ?Energy of MO: ? 732 ? ? occ ? ? -4.415340e-01 ? -1.201485e+01 > ? ? ? ?Energy of MO: ? 733 ? ? occ ? ? -4.402569e-01 ? -1.198010e+01 > ? ? ? ?Energy of MO: ? 734 ? ? occ ? ? -4.385553e-01 ? -1.193379e+01 > ? ? ? ?Energy of MO: ? 735 ? ? occ ? ? -4.362010e-01 ? -1.186973e+01 > ? ? ? ?Energy of MO: ? 736 ? ? occ ? ? -4.345778e-01 ? -1.182556e+01 > ? ? ? ?Energy of MO: ? 737 ? ? occ ? ? -4.340910e-01 ? -1.181231e+01 > ? ? ? ?Energy of MO: ? 738 ? ? occ ? ? -4.334805e-01 ? -1.179570e+01 > ? ? ? ?Energy of MO: ? 739 ? ? occ ? ? -4.326378e-01 ? -1.177277e+01 > ? ? ? ?Energy of MO: ? 740 ? ? occ ? ? -4.320689e-01 ? -1.175729e+01 > ? ? ? ?Energy of MO: ? 741 ? ? occ ? ? -4.313052e-01 ? -1.173651e+01 > ? ? ? ?Energy of MO: ? 742 ? ? occ ? ? -4.285960e-01 ? -1.166278e+01 > ? ? ? ?Energy of MO: ? 743 ? ? occ ? ? -4.277449e-01 ? -1.163963e+01 > ? ? ? ?Energy of MO: ? 744 ? ? occ ? ? -4.271721e-01 ? -1.162404e+01 > ? ? ? ?Energy of MO: ? 745 ? ? occ ? ? -4.263066e-01 ? -1.160049e+01 > ? ? ? ?Energy of MO: ? 746 ? ? occ ? ? -4.262360e-01 ? -1.159857e+01 > ? ? ? ?Energy of MO: ? 747 ? ? occ ? ? -4.239833e-01 ? -1.153727e+01 > ? ? ? ?Energy of MO: ? 748 ? ? occ ? ? -4.238902e-01 ? -1.153473e+01 > ? ? ? ?Energy of MO: ? 749 ? ? occ ? ? -4.221226e-01 ? -1.148663e+01 > ? ? ? ?Energy of MO: ? 750 ? ? occ ? ? -4.219200e-01 ? -1.148112e+01 > ? ? ? ?Energy of MO: ? 751 ? ? occ ? ? -4.215683e-01 ? -1.147155e+01 > ? ? ? ?Energy of MO: ? 752 ? ? occ ? ? -4.204956e-01 ? -1.144236e+01 > ? ? ? ?Energy of MO: ? 753 ? ? occ ? ? -4.201885e-01 ? -1.143400e+01 > ? ? ? ?Energy of MO: ? 754 ? ? occ ? ? -4.193304e-01 ? -1.141065e+01 > ? ? ? ?Energy of MO: ? 755 ? ? occ ? ? -4.168002e-01 ? -1.134180e+01 > ? ? ? ?Energy of MO: ? 756 ? ? occ ? ? -4.162606e-01 ? -1.132712e+01 > ? ? ? ?Energy of MO: ? 757 ? ? occ ? ? -4.159620e-01 ? -1.131899e+01 > ? ? ? ?Energy of MO: ? 758 ? ? occ ? ? -4.155727e-01 ? -1.130840e+01 > ? ? ? ?Energy of MO: ? 759 ? ? occ ? ? -4.136864e-01 ? -1.125707e+01 > ? ? ? ?Energy of MO: ? 760 ? ? occ ? ? -4.135180e-01 ? -1.125249e+01 > ? ? ? ?Energy of MO: ? 761 ? ? occ ? ? -4.112802e-01 ? -1.119159e+01 > ? ? ? ?Energy of MO: ? 762 ? ? occ ? ? -4.100653e-01 ? -1.115853e+01 > ? ? ? ?Energy of MO: ? 763 ? ? occ ? ? -4.099782e-01 ? -1.115616e+01 > ? ? ? ?Energy of MO: ? 764 ? ? occ ? ? -4.093096e-01 ? -1.113797e+01 > ? ? ? ?Energy of MO: ? 765 ? ? occ ? ? -4.073427e-01 ? -1.108445e+01 > ? ? ? ?Energy of MO: ? 766 ? ? occ ? ? -4.050919e-01 ? -1.102320e+01 > ? ? ? ?Energy of MO: ? 767 ? ? occ ? ? -4.045191e-01 ? -1.100761e+01 > ? ? ? ?Energy of MO: ? 768 ? ? occ ? ? -4.025530e-01 ? -1.095411e+01 > ? ? ? ?Energy of MO: ? 769 ? ? occ ? ? -4.005961e-01 ? -1.090086e+01 > ? ? ? ?Energy of MO: ? 770 ? ? occ ? ? -4.004538e-01 ? -1.089699e+01 > ? ? ? ?Energy of MO: ? 771 ? ? occ ? ? -3.994279e-01 ? -1.086907e+01 > ? ? ? ?Energy of MO: ? 772 ? ? occ ? ? -3.980480e-01 ? -1.083152e+01 > ? ? ? ?Energy of MO: ? 773 ? ? occ ? ? -3.961513e-01 ? -1.077991e+01 > ? ? ? ?Energy of MO: ? 774 ? ? occ ? ? -3.961005e-01 ? -1.077853e+01 > ? ? ? ?Energy of MO: ? 775 ? ? occ ? ? -3.957962e-01 ? -1.077025e+01 > ? ? ? ?Energy of MO: ? 776 ? ? occ ? ? -3.943389e-01 ? -1.073059e+01 > ? ? ? ?Energy of MO: ? 777 ? ? occ ? ? -3.934697e-01 ? -1.070694e+01 > ? ? ? ?Energy of MO: ? 778 ? ? occ ? ? -3.902010e-01 ? -1.061799e+01 > ? ? ? ?Energy of MO: ? 779 ? ? occ ? ? -3.889396e-01 ? -1.058367e+01 > ? ? ? ?Energy of MO: ? 780 ? ? occ ? ? -3.879272e-01 ? -1.055612e+01 > ? ? ? ?Energy of MO: ? 781 ? ? occ ? ? -3.873241e-01 ? -1.053971e+01 > ? ? ? ?Energy of MO: ? 782 ? ? occ ? ? -3.851068e-01 ? -1.047937e+01 > ? ? ? ?Energy of MO: ? 783 ? ? occ ? ? -3.849096e-01 ? -1.047401e+01 > ? ? ? ?Energy of MO: ? 784 ? ? occ ? ? -3.844127e-01 ? -1.046048e+01 > ? ? ? ?Energy of MO: ? 785 ? ? occ ? ? -3.834867e-01 ? -1.043529e+01 > ? ? ? ?Energy of MO: ? 786 ? ? occ ? ? -3.820044e-01 ? -1.039495e+01 > ? ? ? ?Energy of MO: ? 787 ? ? occ ? ? -3.810352e-01 ? -1.036858e+01 > ? ? ? ?Energy of MO: ? 788 ? ? occ ? ? -3.782060e-01 ? -1.029159e+01 > ? ? ? ?Energy of MO: ? 789 ? ? occ ? ? -3.777291e-01 ? -1.027861e+01 > ? ? ? ?Energy of MO: ? 790 ? ? occ ? ? -3.769190e-01 ? -1.025657e+01 > ? ? ? ?Energy of MO: ? 791 ? ? occ ? ? -3.757356e-01 ? -1.022437e+01 > ? ? ? ?Energy of MO: ? 792 ? ? occ ? ? -3.751537e-01 ? -1.020853e+01 > ? ? ? ?Energy of MO: ? 793 ? ? occ ? ? -3.750807e-01 ? -1.020655e+01 > ? ? ? ?Energy of MO: ? 794 ? ? occ ? ? -3.746636e-01 ? -1.019520e+01 > ? ? ? ?Energy of MO: ? 795 ? ? occ ? ? -3.737454e-01 ? -1.017021e+01 > ? ? ? ?Energy of MO: ? 796 ? ? occ ? ? -3.722078e-01 ? -1.012837e+01 > ? ? ? ?Energy of MO: ? 797 ? ? occ ? ? -3.715617e-01 ? -1.011079e+01 > ? ? ? ?Energy of MO: ? 798 ? ? occ ? ? -3.714814e-01 ? -1.010860e+01 > ? ? ? ?Energy of MO: ? 799 ? ? occ ? ? -3.681996e-01 ? -1.001930e+01 > ? ? ? ?Energy of MO: ? 800 ? ? occ ? ? -3.679413e-01 ? -1.001227e+01 > ? ? ? ?Energy of MO: ? 801 ? ? occ ? ? -3.675192e-01 ? -1.000079e+01 > ? ? ? ?Energy of MO: ? 802 ? ? occ ? ? -3.673306e-01 ? -9.995655e+00 > ? ? ? ?Energy of MO: ? 803 ? ? occ ? ? -3.670465e-01 ? -9.987925e+00 > ? ? ? ?Energy of MO: ? 804 ? ? occ ? ? -3.666886e-01 ? -9.978185e+00 > ? ? ? ?Energy of MO: ? 805 ? ? occ ? ? -3.633762e-01 ? -9.888048e+00 > ? ? ? ?Energy of MO: ? 806 ? ? occ ? ? -3.632759e-01 ? -9.885319e+00 > ? ? ? ?Energy of MO: ? 807 ? ? occ ? ? -3.613557e-01 ? -9.833068e+00 > ? ? ? ?Energy of MO: ? 808 ? ? occ ? ? -3.609714e-01 ? -9.822609e+00 > ? ? ? ?Energy of MO: ? 809 ? ? occ ? ? -3.593453e-01 ? -9.778361e+00 > ? ? ? ?Energy of MO: ? 810 ? ? occ ? ? -3.590471e-01 ? -9.770246e+00 > ? ? ? ?Energy of MO: ? 811 ? ? occ ? ? -3.582628e-01 ? -9.748906e+00 > ? ? ? ?Energy of MO: ? 812 ? ? occ ? ? -3.579654e-01 ? -9.740813e+00 > ? ? ? ?Energy of MO: ? 813 ? ? occ ? ? -3.550275e-01 ? -9.660867e+00 > ? ? ? ?Energy of MO: ? 814 ? ? occ ? ? -3.537519e-01 ? -9.626155e+00 > ? ? ? ?Energy of MO: ? 815 ? ? occ ? ? -3.528302e-01 ? -9.601075e+00 > ? ? ? ?Energy of MO: ? 816 ? ? occ ? ? -3.524030e-01 ? -9.589451e+00 > ? ? ? ?Energy of MO: ? 817 ? ? occ ? ? -3.520179e-01 ? -9.578971e+00 > ? ? ? ?Energy of MO: ? 818 ? ? occ ? ? -3.515513e-01 ? -9.566275e+00 > ? ? ? ?Energy of MO: ? 819 ? ? occ ? ? -3.510651e-01 ? -9.553043e+00 > ? ? ? ?Energy of MO: ? 820 ? ? occ ? ? -3.506802e-01 ? -9.542571e+00 > ? ? ? ?Energy of MO: ? 821 ? ? occ ? ? -3.501957e-01 ? -9.529386e+00 > ? ? ? ?Energy of MO: ? 822 ? ? occ ? ? -3.493630e-01 ? -9.506726e+00 > ? ? ? ?Energy of MO: ? 823 ? ? occ ? ? -3.492909e-01 ? -9.504765e+00 > ? ? ? ?Energy of MO: ? 824 ? ? occ ? ? -3.486830e-01 ? -9.488224e+00 > ? ? ? ?Energy of MO: ? 825 ? ? occ ? ? -3.486387e-01 ? -9.487018e+00 > ? ? ? ?Energy of MO: ? 826 ? ? occ ? ? -3.478292e-01 ? -9.464989e+00 > ? ? ? ?Energy of MO: ? 827 ? ? occ ? ? -3.473890e-01 ? -9.453013e+00 > ? ? ? ?Energy of MO: ? 828 ? ? occ ? ? -3.463987e-01 ? -9.426065e+00 > ? ? ? ?Energy of MO: ? 829 ? ? occ ? ? -3.461896e-01 ? -9.420375e+00 > ? ? ? ?Energy of MO: ? 830 ? ? occ ? ? -3.459272e-01 ? -9.413234e+00 > ? ? ? ?Energy of MO: ? 831 ? ? occ ? ? -3.442018e-01 ? -9.366282e+00 > ? ? ? ?Energy of MO: ? 832 ? ? occ ? ? -3.441200e-01 ? -9.364056e+00 > ? ? ? ?Energy of MO: ? 833 ? ? occ ? ? -3.436078e-01 ? -9.350119e+00 > ? ? ? ?Energy of MO: ? 834 ? ? occ ? ? -3.418102e-01 ? -9.301203e+00 > ? ? ? ?Energy of MO: ? 835 ? ? occ ? ? -3.410165e-01 ? -9.279604e+00 > ? ? ? ?Energy of MO: ? 836 ? ? occ ? ? -3.389030e-01 ? -9.222094e+00 > ? ? ? ?Energy of MO: ? 837 ? ? occ ? ? -3.386069e-01 ? -9.214037e+00 > ? ? ? ?Energy of MO: ? 838 ? ? occ ? ? -3.343703e-01 ? -9.098751e+00 > ? ? ? ?Energy of MO: ? 839 ? ? occ ? ? -3.341468e-01 ? -9.092669e+00 > ? ? ? ?Energy of MO: ? 840 ? ? occ ? ? -3.336464e-01 ? -9.079052e+00 > ? ? ? ?Energy of MO: ? 841 ? ? occ ? ? -3.320638e-01 ? -9.035987e+00 > ? ? ? ?Energy of MO: ? 842 ? ? occ ? ? -3.312199e-01 ? -9.013023e+00 > ? ? ? ?Energy of MO: ? 843 ? ? occ ? ? -3.308376e-01 ? -9.002620e+00 > ? ? ? ?Energy of MO: ? 844 ? ? occ ? ? -3.287019e-01 ? -8.944506e+00 > ? ? ? ?Energy of MO: ? 845 ? ? occ ? ? -3.199699e-01 ? -8.706893e+00 > ? ? ? ?Energy of MO: ? 846 ? ? occ ? ? -3.195782e-01 ? -8.696234e+00 > ? ? ? ?Energy of MO: ? 847 ? ? occ ? ? -3.172206e-01 ? -8.632080e+00 > ? ? ? ?Energy of MO: ? 848 ? ? occ ? ? -3.127807e-01 ? -8.511264e+00 > ? ? ? ?Energy of MO: ? 849 ? ? occ ? ? -3.107420e-01 ? -8.455788e+00 > ? ? ? ?Energy of MO: ? 850 ? ? occ ? ? -3.069244e-01 ? -8.351906e+00 > ? ? ? ?Energy of MO: ? 851 ? ? occ ? ? -3.060240e-01 ? -8.327403e+00 > ? ? ? ?Energy of MO: ? 852 ? ? occ ? ? -3.053508e-01 ? -8.309085e+00 > ? ? ? ?Energy of MO: ? 853 ? ? occ ? ? -2.981787e-01 ? -8.113921e+00 > ? ? ? ?Energy of MO: ? 854 ? ? occ ? ? -2.955282e-01 ? -8.041796e+00 > ? ? ? ?Energy of MO: ? 855 ? ? occ ? ? -2.949283e-01 ? -8.025472e+00 > ? ? ? ?Energy of MO: ? 856 ? ? occ ? ? -2.925528e-01 ? -7.960831e+00 > ? ? ? ?Energy of MO: ? 857 ? ? occ ? ? -2.904199e-01 ? -7.902792e+00 > ? ? ? ?Energy of MO: ? 858 ? ? occ ? ? -2.844527e-01 ? -7.740413e+00 > ? ? ? ?Energy of MO: ? 859 ? ? occ ? ? -2.838784e-01 ? -7.724787e+00 > ? ? ? ?Energy of MO: ? 860 ? ? occ ? ? -2.754234e-01 ? -7.494711e+00 > ? ? ? ?Energy of MO: ? 861 ? ? occ ? ? -2.740881e-01 ? -7.458377e+00 > ? ? ? ?Energy of MO: ? 862 ? ? occ ? ? -2.616183e-01 ? -7.119052e+00 > ? ? ? ?Energy of MO: ? 863 ? ? occ ? ? -2.613493e-01 ? -7.111734e+00 > ? ? ? ?Energy of MO: ? 864 ? ? unocc ? -1.263735e-01 ? -3.438825e+00 > ? ? ? ?Energy of MO: ? 865 ? ? unocc ? -1.263254e-01 ? -3.437516e+00 > ? ? ? ?Energy of MO: ? 866 ? ? unocc ? -1.115044e-01 ? -3.034213e+00 > ? ? ? ?Energy of MO: ? 867 ? ? unocc ? -1.109743e-01 ? -3.019790e+00 > ? ? ? ?Energy of MO: ? 868 ? ? unocc ? -1.055048e-01 ? -2.870955e+00 > ? ? ? ?Energy of MO: ? 869 ? ? unocc ? -1.053299e-01 ? -2.866197e+00 > ? ? ? ?Energy of MO: ? 870 ? ? unocc ? -9.591799e-02 ? -2.610082e+00 > ? ? ? ?Energy of MO: ? 871 ? ? unocc ? -9.455605e-02 ? -2.573022e+00 > ? ? ? ?Energy of MO: ? 872 ? ? unocc ? -9.306488e-02 ? -2.532445e+00 > ? ? ? ?Energy of MO: ? 873 ? ? unocc ? -9.294190e-02 ? -2.529098e+00 > ? ? ? ?Energy of MO: ? 874 ? ? unocc ? -8.026759e-02 ? -2.184210e+00 > ? ? ? ?Energy of MO: ? 875 ? ? unocc ? -7.961990e-02 ? -2.166585e+00 > ? ? ? ?Energy of MO: ? 876 ? ? unocc ? -7.912623e-02 ? -2.153152e+00 > ? ? ? ?Energy of MO: ? 877 ? ? unocc ? -7.749297e-02 ? -2.108708e+00 > ? ? ? ?Energy of MO: ? 878 ? ? unocc ? -6.717631e-02 ? -1.827975e+00 > ? ? ? ?Energy of MO: ? 879 ? ? unocc ? -6.688959e-02 ? -1.820173e+00 > ? ? ? ?Energy of MO: ? 880 ? ? unocc ? -6.357268e-02 ? -1.729914e+00 > ? ? ? ?Energy of MO: ? 881 ? ? unocc ? -6.340828e-02 ? -1.725441e+00 > ? ? ? ?Energy of MO: ? 882 ? ? unocc ? -6.327865e-02 ? -1.721913e+00 > ? ? ? ?Energy of MO: ? 883 ? ? unocc ? -6.306879e-02 ? -1.716203e+00 > ? ? ? ?Energy of MO: ? 884 ? ? unocc ? -6.037354e-02 ? -1.642861e+00 > ? ? ? ?Energy of MO: ? 885 ? ? unocc ? -5.687443e-02 ? -1.547645e+00 > ? ? ? ?Energy of MO: ? 886 ? ? unocc ? -5.677870e-02 ? -1.545039e+00 > ? ? ? ?Energy of MO: ? 887 ? ? unocc ? -5.602820e-02 ? -1.524617e+00 > ? ? ? ?Energy of MO: ? 888 ? ? unocc ? -5.574159e-02 ? -1.516818e+00 > ? ? ? ?Energy of MO: ? 889 ? ? unocc ? -5.552638e-02 ? -1.510962e+00 > ? ? ? ?Energy of MO: ? 890 ? ? unocc ? -5.006410e-02 ? -1.362324e+00 > ? ? ? ?Energy of MO: ? 891 ? ? unocc ? -4.979589e-02 ? -1.355026e+00 > ? ? ? ?Energy of MO: ? 892 ? ? unocc ? -4.862216e-02 ? -1.323087e+00 > ? ? ? ?Energy of MO: ? 893 ? ? unocc ? -4.851621e-02 ? -1.320204e+00 > ? ? ? ?Energy of MO: ? 894 ? ? unocc ? -4.766451e-02 ? -1.297028e+00 > ? ? ? ?Energy of MO: ? 895 ? ? unocc ? -4.645579e-02 ? -1.264137e+00 > ? ? ? ?Energy of MO: ? 896 ? ? unocc ? -4.618362e-02 ? -1.256730e+00 > ? ? ? ?Energy of MO: ? 897 ? ? unocc ? -4.581991e-02 ? -1.246833e+00 > ? ? ? ?Energy of MO: ? 898 ? ? unocc ? -4.525398e-02 ? -1.231433e+00 > ? ? ? ?Energy of MO: ? 899 ? ? unocc ? -4.489971e-02 ? -1.221793e+00 > ? ? ? ?Energy of MO: ? 900 ? ? unocc ? -4.303627e-02 ? -1.171086e+00 > ? ? ? ?Energy of MO: ? 901 ? ? unocc ? -3.893362e-02 ? -1.059446e+00 > ? ? ? ?Energy of MO: ? 902 ? ? unocc ? -3.892412e-02 ? -1.059188e+00 > ? ? ? ?Energy of MO: ? 903 ? ? unocc ? -3.862884e-02 ? -1.051153e+00 > ? ? ? ?Energy of MO: ? 904 ? ? unocc ? -3.846458e-02 ? -1.046683e+00 > ? ? ? ?Energy of MO: ? 905 ? ? unocc ? -3.817569e-02 ? -1.038822e+00 > ? ? ? ?Energy of MO: ? 906 ? ? unocc ? -3.811786e-02 ? -1.037248e+00 > ? ? ? ?Energy of MO: ? 907 ? ? unocc ? -3.805360e-02 ? -1.035500e+00 > ? ? ? ?Energy of MO: ? 908 ? ? unocc ? -3.799932e-02 ? -1.034022e+00 > ? ? ? ?Energy of MO: ? 909 ? ? unocc ? -3.518218e-02 ? -9.573636e-01 > ? ? ? ?Energy of MO: ? 910 ? ? unocc ? -3.393974e-02 ? -9.235548e-01 > ? ? ? ?Energy of MO: ? 911 ? ? unocc ? -3.313774e-02 ? -9.017311e-01 > ? ? ? ?Energy of MO: ? 912 ? ? unocc ? -3.297198e-02 ? -8.972203e-01 > ? ? ? ?Energy of MO: ? 913 ? ? unocc ? -3.281218e-02 ? -8.928720e-01 > ? ? ? ?Energy of MO: ? 914 ? ? unocc ? -3.270333e-02 ? -8.899100e-01 > ? ? ? ?Energy of MO: ? 915 ? ? unocc ? -3.230731e-02 ? -8.791337e-01 > ? ? ? ?Energy of MO: ? 916 ? ? unocc ? -3.031734e-02 ? -8.249833e-01 > ? ? ? ?Energy of MO: ? 917 ? ? unocc ? -2.997363e-02 ? -8.156306e-01 > ? ? ? ?Energy of MO: ? 918 ? ? unocc ? -2.966478e-02 ? -8.072263e-01 > ? ? ? ?Energy of MO: ? 919 ? ? unocc ? -2.879278e-02 ? -7.834976e-01 > ? ? ? ?Energy of MO: ? 920 ? ? unocc ? -2.874532e-02 ? -7.822063e-01 > ? ? ? ?Energy of MO: ? 921 ? ? unocc ? -2.841086e-02 ? -7.731051e-01 > ? ? ? ?Energy of MO: ? 922 ? ? unocc ? -2.768855e-02 ? -7.534497e-01 > ? ? ? ?Energy of MO: ? 923 ? ? unocc ? -2.726043e-02 ? -7.417999e-01 > ? ? ? ?Energy of MO: ? 924 ? ? unocc ? -2.698067e-02 ? -7.341873e-01 > ? ? ? ?Energy of MO: ? 925 ? ? unocc ? -2.684743e-02 ? -7.305615e-01 > ? ? ? ?Energy of MO: ? 926 ? ? unocc ? -2.635681e-02 ? -7.172112e-01 > ? ? ? ?Energy of MO: ? 927 ? ? unocc ? -2.589819e-02 ? -7.047312e-01 > ? ? ? ?Energy of MO: ? 928 ? ? unocc ? -2.464608e-02 ? -6.706593e-01 > ? ? ? ?Energy of MO: ? 929 ? ? unocc ? -2.399622e-02 ? -6.529757e-01 > ? ? ? ?Energy of MO: ? 930 ? ? unocc ? -2.185900e-02 ? -5.948185e-01 > ? ? ? ?Energy of MO: ? 931 ? ? unocc ? -2.164077e-02 ? -5.888802e-01 > ? ? ? ?Energy of MO: ? 932 ? ? unocc ? -1.923725e-02 ? -5.234765e-01 > ? ? ? ?Energy of MO: ? 933 ? ? unocc ? -1.910838e-02 ? -5.199695e-01 > ? ? ? ?Energy of MO: ? 934 ? ? unocc ? -1.837354e-02 ? -4.999735e-01 > ? ? ? ?Energy of MO: ? 935 ? ? unocc ? -1.797359e-02 ? -4.890902e-01 > ? ? ? ?Energy of MO: ? 936 ? ? unocc ? -1.635646e-02 ? -4.450854e-01 > ? ? ? ?Energy of MO: ? 937 ? ? unocc ? -1.546901e-02 ? -4.209364e-01 > ? ? ? ?Energy of MO: ? 938 ? ? unocc ? -1.491849e-02 ? -4.059560e-01 > ? ? ? ?Energy of MO: ? 939 ? ? unocc ? -1.321386e-02 ? -3.595703e-01 > ? ? ? ?Energy of MO: ? 940 ? ? unocc ? -1.298820e-02 ? -3.534298e-01 > ? ? ? ?Energy of MO: ? 941 ? ? unocc ? -1.283380e-02 ? -3.492283e-01 > ? ? ? ?Energy of MO: ? 942 ? ? unocc ? -1.250522e-02 ? -3.402871e-01 > ? ? ? ?Energy of MO: ? 943 ? ? unocc ? -1.197158e-02 ? -3.257658e-01 > ? ? ? ?Energy of MO: ? 944 ? ? unocc ? -1.024762e-02 ? -2.788542e-01 > ? ? ? ?Energy of MO: ? 945 ? ? unocc ? -9.781356e-03 ? -2.661664e-01 > ? ? ? ?Energy of MO: ? 946 ? ? unocc ? -9.600163e-03 ? -2.612358e-01 > ? ? ? ?Energy of MO: ? 947 ? ? unocc ? -7.924792e-03 ? -2.156463e-01 > ? ? ? ?Energy of MO: ? 948 ? ? unocc ? -7.632339e-03 ? -2.076882e-01 > ? ? ? ?Energy of MO: ? 949 ? ? unocc ? -6.852653e-03 ? -1.864717e-01 > ? ? ? ?Energy of MO: ? 950 ? ? unocc ? -5.378175e-03 ? -1.463488e-01 > ? ? ? ?Energy of MO: ? 951 ? ? unocc ? -5.032335e-03 ? -1.369379e-01 > ? ? ? ?Energy of MO: ? 952 ? ? unocc ? -4.999459e-03 ? -1.360433e-01 > ? ? ? ?Energy of MO: ? 953 ? ? unocc ? -2.447798e-03 ? -6.660851e-02 > ? ? ? ?Energy of MO: ? 954 ? ? unocc ? -1.662429e-03 ? -4.523735e-02 > ? ? ? ?Energy of MO: ? 955 ? ? unocc ? -7.234059e-04 ? -1.968503e-02 > ? ? ? ?Energy of MO: ? 956 ? ? unocc ? -4.711743e-04 ? -1.282141e-02 > ? ? ? ?Energy of MO: ? 957 ? ? unocc ? 2.418197e-04 ? ?6.580301e-03 > ? ? ? ?Energy of MO: ? 958 ? ? unocc ? 6.287644e-04 ? ?1.710969e-02 > ? ? ? ?Energy of MO: ? 959 ? ? unocc ? 8.495006e-04 ? ?2.311627e-02 > ? ? ? ?Energy of MO: ? 960 ? ? unocc ? 1.640948e-03 ? ?4.465281e-02 > ? ? ? ?Energy of MO: ? 961 ? ? unocc ? 1.785720e-03 ? ?4.859230e-02 > ? ? ? ?Energy of MO: ? 962 ? ? unocc ? 3.246555e-03 ? ?8.834397e-02 > ? ? ? ?Energy of MO: ? 963 ? ? unocc ? 3.457725e-03 ? ?9.409023e-02 > ? ? ? ?Energy of MO: ? 964 ? ? unocc ? 4.534891e-03 ? ?1.234017e-01 > ? ? ? ?Energy of MO: ? 965 ? ? unocc ? 4.925008e-03 ? ?1.340174e-01 > ? ? ? ?Energy of MO: ? 966 ? ? unocc ? 6.637071e-03 ? ?1.806053e-01 > ? ? ? ?Energy of MO: ? 967 ? ? unocc ? 6.943561e-03 ? ?1.889454e-01 > ? ? ? ?Energy of MO: ? 968 ? ? unocc ? 7.296447e-03 ? ?1.985480e-01 > ? ? ? ?Energy of MO: ? 969 ? ? unocc ? 7.708079e-03 ? ?2.097492e-01 > ? ? ? ?Energy of MO: ? 970 ? ? unocc ? 7.788613e-03 ? ?2.119406e-01 > ? ? ? ?Energy of MO: ? 971 ? ? unocc ? 8.618994e-03 ? ?2.345366e-01 > ? ? ? ?Energy of MO: ? 972 ? ? unocc ? 8.879677e-03 ? ?2.416302e-01 > ? ? ? ?Energy of MO: ? 973 ? ? unocc ? 1.011638e-02 ? ?2.752828e-01 > ? ? ? ?Energy of MO: ? 974 ? ? unocc ? 1.042198e-02 ? ?2.835988e-01 > ? ? ? ?Energy of MO: ? 975 ? ? unocc ? 1.162547e-02 ? ?3.163477e-01 > ? ? ? ?Energy of MO: ? 976 ? ? unocc ? 1.225090e-02 ? ?3.333666e-01 > ? ? ? ?Energy of MO: ? 977 ? ? unocc ? 1.281681e-02 ? ?3.487660e-01 > ? ? ? ?Energy of MO: ? 978 ? ? unocc ? 1.322545e-02 ? ?3.598856e-01 > ? ? ? ?Energy of MO: ? 979 ? ? unocc ? 1.362790e-02 ? ?3.708369e-01 > ? ? ? ?Energy of MO: ? 980 ? ? unocc ? 1.377374e-02 ? ?3.748056e-01 > ? ? ? ?Energy of MO: ? 981 ? ? unocc ? 1.466636e-02 ? ?3.990950e-01 > ? ? ? ?Energy of MO: ? 982 ? ? unocc ? 1.621591e-02 ? ?4.412608e-01 > ? ? ? ?Energy of MO: ? 983 ? ? unocc ? 1.644274e-02 ? ?4.474333e-01 > ? ? ? ?Energy of MO: ? 984 ? ? unocc ? 1.672207e-02 ? ?4.550344e-01 > ? ? ? ?Energy of MO: ? 985 ? ? unocc ? 1.798398e-02 ? ?4.893729e-01 > ? ? ? ?Energy of MO: ? 986 ? ? unocc ? 1.867726e-02 ? ?5.082381e-01 > ? ? ? ?Energy of MO: ? 987 ? ? unocc ? 1.896960e-02 ? ?5.161933e-01 > ? ? ? ?Energy of MO: ? 988 ? ? unocc ? 2.020615e-02 ? ?5.498416e-01 > ? ? ? ?Energy of MO: ? 989 ? ? unocc ? 2.194839e-02 ? ?5.972510e-01 > ? ? ? ?Energy of MO: ? 990 ? ? unocc ? 2.243508e-02 ? ?6.104946e-01 > ? ? ? ?Energy of MO: ? 991 ? ? unocc ? 2.254358e-02 ? ?6.134468e-01 > ? ? ? ?Energy of MO: ? 992 ? ? unocc ? 2.269831e-02 ? ?6.176575e-01 > ? ? ? ?Energy of MO: ? 993 ? ? unocc ? 2.297129e-02 ? ?6.250856e-01 > ? ? ? ?Energy of MO: ? 994 ? ? unocc ? 2.311299e-02 ? ?6.289416e-01 > ? ? ? ?Energy of MO: ? 995 ? ? unocc ? 2.322075e-02 ? ?6.318738e-01 > ? ? ? ?Energy of MO: ? 996 ? ? unocc ? 2.354516e-02 ? ?6.407015e-01 > ? ? ? ?Energy of MO: ? 997 ? ? unocc ? 2.406907e-02 ? ?6.549580e-01 > ? ? ? ?Energy of MO: ? 998 ? ? unocc ? 2.424845e-02 ? ?6.598392e-01 > ? ? ? ?Energy of MO: ? 999 ? ? unocc ? 2.521281e-02 ? ?6.860810e-01 > ? ? ? ?Energy of MO: ? 1000 ? ?unocc ? 2.526924e-02 ? ?6.876165e-01 > ? ? ? ?Energy of MO: ? 1001 ? ?unocc ? 2.610885e-02 ? ?7.104638e-01 > ? ? ? ?Energy of MO: ? 1002 ? ?unocc ? 2.629552e-02 ? ?7.155431e-01 > ? ? ? ?Energy of MO: ? 1003 ? ?unocc ? 2.761710e-02 ? ?7.515056e-01 > ? ? ? ?Energy of MO: ? 1004 ? ?unocc ? 2.771463e-02 ? ?7.541595e-01 > ? ? ? ?Energy of MO: ? 1005 ? ?unocc ? 2.786099e-02 ? ?7.581421e-01 > ? ? ? ?Energy of MO: ? 1006 ? ?unocc ? 3.002017e-02 ? ?8.168969e-01 > ? ? ? ?Energy of MO: ? 1007 ? ?unocc ? 3.080047e-02 ? ?8.381301e-01 > ? ? ? ?Energy of MO: ? 1008 ? ?unocc ? 3.113649e-02 ? ?8.472739e-01 > ? ? ? ?Energy of MO: ? 1009 ? ?unocc ? 3.127961e-02 ? ?8.511683e-01 > ? ? ? ?Energy of MO: ? 1010 ? ?unocc ? 3.160079e-02 ? ?8.599080e-01 > ? ? ? ?Energy of MO: ? 1011 ? ?unocc ? 3.372073e-02 ? ?9.175952e-01 > ? ? ? ?Energy of MO: ? 1012 ? ?unocc ? 3.420074e-02 ? ?9.306569e-01 > ? ? ? ?Energy of MO: ? 1013 ? ?unocc ? 3.598903e-02 ? ?9.793191e-01 > ? ? ? ?Energy of MO: ? 1014 ? ?unocc ? 3.725235e-02 ? ?1.013696e+00 > ? ? ? ?Energy of MO: ? 1015 ? ?unocc ? 3.777293e-02 ? ?1.027862e+00 > ? ? ? ?Energy of MO: ? 1016 ? ?unocc ? 3.844665e-02 ? ?1.046195e+00 > ? ? ? ?Energy of MO: ? 1017 ? ?unocc ? 3.885757e-02 ? ?1.057377e+00 > ? ? ? ?Energy of MO: ? 1018 ? ?unocc ? 3.946066e-02 ? ?1.073788e+00 > ? ? ? ?Energy of MO: ? 1019 ? ?unocc ? 4.126232e-02 ? ?1.122814e+00 > ? ? ? ?Energy of MO: ? 1020 ? ?unocc ? 4.173340e-02 ? ?1.135633e+00 > ? ? ? ?Energy of MO: ? 1021 ? ?unocc ? 4.327174e-02 ? ?1.177493e+00 > ? ? ? ?Energy of MO: ? 1022 ? ?unocc ? 4.384139e-02 ? ?1.192994e+00 > ? ? ? ?Energy of MO: ? 1023 ? ?unocc ? 4.431622e-02 ? ?1.205915e+00 > ? ? ? ?Energy of MO: ? 1024 ? ?unocc ? 4.447684e-02 ? ?1.210286e+00 > ? ? ? ?Energy of MO: ? 1025 ? ?unocc ? 4.505206e-02 ? ?1.225939e+00 > ? ? ? ?Energy of MO: ? 1026 ? ?unocc ? 4.565053e-02 ? ?1.242224e+00 > ? ? ? ?Energy of MO: ? 1027 ? ?unocc ? 4.732033e-02 ? ?1.287662e+00 > ? ? ? ?Energy of MO: ? 1028 ? ?unocc ? 4.751646e-02 ? ?1.292999e+00 > ? ? ? ?Energy of MO: ? 1029 ? ?unocc ? 4.837860e-02 ? ?1.316459e+00 > ? ? ? ?Energy of MO: ? 1030 ? ?unocc ? 4.892815e-02 ? ?1.331413e+00 > ? ? ? ?Energy of MO: ? 1031 ? ?unocc ? 4.941206e-02 ? ?1.344581e+00 > ? ? ? ?Energy of MO: ? 1032 ? ?unocc ? 4.956572e-02 ? ?1.348763e+00 > ? ? ? ?Energy of MO: ? 1033 ? ?unocc ? 4.998991e-02 ? ?1.360305e+00 > ? ? ? ?Energy of MO: ? 1034 ? ?unocc ? 5.042252e-02 ? ?1.372077e+00 > ? ? ? ?Energy of MO: ? 1035 ? ?unocc ? 5.154439e-02 ? ?1.402606e+00 > ? ? ? ?Energy of MO: ? 1036 ? ?unocc ? 5.229084e-02 ? ?1.422917e+00 > ? ? ? ?Energy of MO: ? 1037 ? ?unocc ? 5.241827e-02 ? ?1.426385e+00 > ? ? ? ?Energy of MO: ? 1038 ? ?unocc ? 5.275163e-02 ? ?1.435456e+00 > ? ? ? ?Energy of MO: ? 1039 ? ?unocc ? 5.303456e-02 ? ?1.443155e+00 > ? ? ? ?Energy of MO: ? 1040 ? ?unocc ? 5.339740e-02 ? ?1.453029e+00 > ? ? ? ?Energy of MO: ? 1041 ? ?unocc ? 5.362175e-02 ? ?1.459134e+00 > ? ? ? ?Energy of MO: ? 1042 ? ?unocc ? 5.380733e-02 ? ?1.464184e+00 > ? ? ? ?Energy of MO: ? 1043 ? ?unocc ? 5.394570e-02 ? ?1.467949e+00 > ? ? ? ?Energy of MO: ? 1044 ? ?unocc ? 5.407587e-02 ? ?1.471491e+00 > ? ? ? ?Energy of MO: ? 1045 ? ?unocc ? 5.422262e-02 ? ?1.475484e+00 > ? ? ? ?Energy of MO: ? 1046 ? ?unocc ? 5.442757e-02 ? ?1.481061e+00 > ? ? ? ?Energy of MO: ? 1047 ? ?unocc ? 5.458877e-02 ? ?1.485448e+00 > ? ? ? ?Energy of MO: ? 1048 ? ?unocc ? 5.504534e-02 ? ?1.497872e+00 > ? ? ? ?Energy of MO: ? 1049 ? ?unocc ? 5.537732e-02 ? ?1.506906e+00 > ? ? ? ?Energy of MO: ? 1050 ? ?unocc ? 5.543820e-02 ? ?1.508562e+00 > ? ? ? ?Energy of MO: ? 1051 ? ?unocc ? 5.645241e-02 ? ?1.536160e+00 > ? ? ? ?Energy of MO: ? 1052 ? ?unocc ? 5.649066e-02 ? ?1.537201e+00 > ? ? ? ?Energy of MO: ? 1053 ? ?unocc ? 5.653268e-02 ? ?1.538345e+00 > ? ? ? ?Energy of MO: ? 1054 ? ?unocc ? 5.675517e-02 ? ?1.544399e+00 > ? ? ? ?Energy of MO: ? 1055 ? ?unocc ? 5.710030e-02 ? ?1.553791e+00 > ? ? ? ?Energy of MO: ? 1056 ? ?unocc ? 5.722457e-02 ? ?1.557172e+00 > ? ? ? ?Energy of MO: ? 1057 ? ?unocc ? 5.786974e-02 ? ?1.574728e+00 > ? ? ? ?Energy of MO: ? 1058 ? ?unocc ? 5.806278e-02 ? ?1.579981e+00 > ? ? ? ?Energy of MO: ? 1059 ? ?unocc ? 5.831731e-02 ? ?1.586907e+00 > ? ? ? ?Energy of MO: ? 1060 ? ?unocc ? 5.845223e-02 ? ?1.590579e+00 > ? ? ? ?Energy of MO: ? 1061 ? ?unocc ? 5.905869e-02 ? ?1.607082e+00 > ? ? ? ?Energy of MO: ? 1062 ? ?unocc ? 5.915131e-02 ? ?1.609602e+00 > ? ? ? ?Energy of MO: ? 1063 ? ?unocc ? 5.965405e-02 ? ?1.623282e+00 > ? ? ? ?Energy of MO: ? 1064 ? ?unocc ? 5.988633e-02 ? ?1.629603e+00 > ? ? ? ?Energy of MO: ? 1065 ? ?unocc ? 5.997340e-02 ? ?1.631972e+00 > ? ? ? ?Energy of MO: ? 1066 ? ?unocc ? 6.013525e-02 ? ?1.636376e+00 > ? ? ? ?Energy of MO: ? 1067 ? ?unocc ? 6.039168e-02 ? ?1.643354e+00 > ? ? ? ?Energy of MO: ? 1068 ? ?unocc ? 6.073703e-02 ? ?1.652752e+00 > ? ? ? ?Energy of MO: ? 1069 ? ?unocc ? 6.237570e-02 ? ?1.697343e+00 > ? ? ? ?Energy of MO: ? 1070 ? ?unocc ? 6.245940e-02 ? ?1.699620e+00 > ? ? ? ?Energy of MO: ? 1071 ? ?unocc ? 6.273081e-02 ? ?1.707006e+00 > ? ? ? ?Energy of MO: ? 1072 ? ?unocc ? 6.292601e-02 ? ?1.712318e+00 > ? ? ? ?Energy of MO: ? 1073 ? ?unocc ? 6.392539e-02 ? ?1.739512e+00 > ? ? ? ?Energy of MO: ? 1074 ? ?unocc ? 6.428740e-02 ? ?1.749363e+00 > ? ? ? ?Energy of MO: ? 1075 ? ?unocc ? 6.475554e-02 ? ?1.762102e+00 > ? ? ? ?Energy of MO: ? 1076 ? ?unocc ? 6.615836e-02 ? ?1.800275e+00 > ? ? ? ?Energy of MO: ? 1077 ? ?unocc ? 6.645241e-02 ? ?1.808277e+00 > ? ? ? ?Energy of MO: ? 1078 ? ?unocc ? 6.662630e-02 ? ?1.813008e+00 > ? ? ? ?Energy of MO: ? 1079 ? ?unocc ? 6.801365e-02 ? ?1.850761e+00 > ? ? ? ?Energy of MO: ? 1080 ? ?unocc ? 6.820156e-02 ? ?1.855874e+00 > ? ? ? ?Energy of MO: ? 1081 ? ?unocc ? 6.850195e-02 ? ?1.864048e+00 > ? ? ? ?Energy of MO: ? 1082 ? ?unocc ? 6.854497e-02 ? ?1.865219e+00 > ? ? ? ?Energy of MO: ? 1083 ? ?unocc ? 7.041232e-02 ? ?1.916032e+00 > ? ? ? ?Energy of MO: ? 1084 ? ?unocc ? 7.043921e-02 ? ?1.916764e+00 > ? ? ? ?Energy of MO: ? 1085 ? ?unocc ? 7.107130e-02 ? ?1.933964e+00 > ? ? ? ?Energy of MO: ? 1086 ? ?unocc ? 7.109476e-02 ? ?1.934602e+00 > ? ? ? ?Energy of MO: ? 1087 ? ?unocc ? 7.258839e-02 ? ?1.975247e+00 > ? ? ? ?Energy of MO: ? 1088 ? ?unocc ? 7.282817e-02 ? ?1.981771e+00 > ? ? ? ?Energy of MO: ? 1089 ? ?unocc ? 7.345412e-02 ? ?1.998804e+00 > ? ? ? ?Energy of MO: ? 1090 ? ?unocc ? 7.348581e-02 ? ?1.999667e+00 > ? ? ? ?Energy of MO: ? 1091 ? ?unocc ? 7.409004e-02 ? ?2.016109e+00 > ? ? ? ?Energy of MO: ? 1092 ? ?unocc ? 7.409682e-02 ? ?2.016293e+00 > ? ? ? ?Energy of MO: ? 1093 ? ?unocc ? 7.554885e-02 ? ?2.055805e+00 > ? ? ? ?Energy of MO: ? 1094 ? ?unocc ? 7.574891e-02 ? ?2.061249e+00 > ? ? ? ?Energy of MO: ? 1095 ? ?unocc ? 7.619460e-02 ? ?2.073377e+00 > ? ? ? ?Energy of MO: ? 1096 ? ?unocc ? 7.632027e-02 ? ?2.076797e+00 > ? ? ? ?Energy of MO: ? 1097 ? ?unocc ? 7.654905e-02 ? ?2.083022e+00 > ? ? ? ?Energy of MO: ? 1098 ? ?unocc ? 7.663345e-02 ? ?2.085319e+00 > ? ? ? ?Energy of MO: ? 1099 ? ?unocc ? 7.695532e-02 ? ?2.094077e+00 > ? ? ? ?Energy of MO: ? 1100 ? ?unocc ? 7.837976e-02 ? ?2.132839e+00 > ? ? ? ?Energy of MO: ? 1101 ? ?unocc ? 7.917081e-02 ? ?2.154365e+00 > ? ? ? ?Energy of MO: ? 1102 ? ?unocc ? 7.938148e-02 ? ?2.160097e+00 > ? ? ? ?Energy of MO: ? 1103 ? ?unocc ? 7.941282e-02 ? ?2.160950e+00 > ? ? ? ?Energy of MO: ? 1104 ? ?unocc ? 7.948580e-02 ? ?2.162936e+00 > ? ? ? ?Energy of MO: ? 1105 ? ?unocc ? 7.960280e-02 ? ?2.166120e+00 > ? ? ? ?Energy of MO: ? 1106 ? ?unocc ? 7.972600e-02 ? ?2.169472e+00 > ? ? ? ?Energy of MO: ? 1107 ? ?unocc ? 7.976076e-02 ? ?2.170418e+00 > ? ? ? ?Energy of MO: ? 1108 ? ?unocc ? 7.987868e-02 ? ?2.173627e+00 > ? ? ? ?Energy of MO: ? 1109 ? ?unocc ? 8.019681e-02 ? ?2.182284e+00 > ? ? ? ?Energy of MO: ? 1110 ? ?unocc ? 8.047305e-02 ? ?2.189801e+00 > ? ? ? ?Energy of MO: ? 1111 ? ?unocc ? 8.052193e-02 ? ?2.191131e+00 > ? ? ? ?Energy of MO: ? 1112 ? ?unocc ? 8.096480e-02 ? ?2.203182e+00 > ? ? ? ?Energy of MO: ? 1113 ? ?unocc ? 8.122733e-02 ? ?2.210326e+00 > ? ? ? ?Energy of MO: ? 1114 ? ?unocc ? 8.185374e-02 ? ?2.227372e+00 > ? ? ? ?Energy of MO: ? 1115 ? ?unocc ? 8.216303e-02 ? ?2.235788e+00 > ? ? ? ?Energy of MO: ? 1116 ? ?unocc ? 8.218831e-02 ? ?2.236476e+00 > ? ? ? ?Energy of MO: ? 1117 ? ?unocc ? 8.232688e-02 ? ?2.240246e+00 > ? ? ? ?Energy of MO: ? 1118 ? ?unocc ? 8.239260e-02 ? ?2.242035e+00 > ? ? ? ?Energy of MO: ? 1119 ? ?unocc ? 8.263862e-02 ? ?2.248729e+00 > ? ? ? ?Energy of MO: ? 1120 ? ?unocc ? 8.274986e-02 ? ?2.251756e+00 > ? ? ? ?Energy of MO: ? 1121 ? ?unocc ? 8.303537e-02 ? ?2.259525e+00 > ? ? ? ?Energy of MO: ? 1122 ? ?unocc ? 8.322195e-02 ? ?2.264603e+00 > ? ? ? ?Energy of MO: ? 1123 ? ?unocc ? 8.351022e-02 ? ?2.272447e+00 > ? ? ? ?Energy of MO: ? 1124 ? ?unocc ? 8.361209e-02 ? ?2.275219e+00 > ? ? ? ?Energy of MO: ? 1125 ? ?unocc ? 8.372877e-02 ? ?2.278394e+00 > ? ? ? ?Energy of MO: ? 1126 ? ?unocc ? 8.387224e-02 ? ?2.282298e+00 > ? ? ? ?Energy of MO: ? 1127 ? ?unocc ? 8.394352e-02 ? ?2.284238e+00 > ? ? ? ?Energy of MO: ? 1128 ? ?unocc ? 8.405119e-02 ? ?2.287168e+00 > ? ? ? ?Energy of MO: ? 1129 ? ?unocc ? 8.407677e-02 ? ?2.287864e+00 > ? ? ? ?Energy of MO: ? 1130 ? ?unocc ? 8.425150e-02 ? ?2.292618e+00 > ? ? ? ?Energy of MO: ? 1131 ? ?unocc ? 8.429625e-02 ? ?2.293836e+00 > ? ? ? ?Energy of MO: ? 1132 ? ?unocc ? 8.441420e-02 ? ?2.297046e+00 > ? ? ? ?Energy of MO: ? 1133 ? ?unocc ? 8.452809e-02 ? ?2.300145e+00 > ? ? ? ?Energy of MO: ? 1134 ? ?unocc ? 8.571864e-02 ? ?2.332542e+00 > ? ? ? ?Energy of MO: ? 1135 ? ?unocc ? 8.595145e-02 ? ?2.338877e+00 > ? ? ? ?Energy of MO: ? 1136 ? ?unocc ? 8.597029e-02 ? ?2.339389e+00 > ? ? ? ?Energy of MO: ? 1137 ? ?unocc ? 8.621570e-02 ? ?2.346067e+00 > ? ? ? ?Energy of MO: ? 1138 ? ?unocc ? 8.627465e-02 ? ?2.347671e+00 > ? ? ? ?Energy of MO: ? 1139 ? ?unocc ? 8.633309e-02 ? ?2.349262e+00 > ? ? ? ?Energy of MO: ? 1140 ? ?unocc ? 8.646099e-02 ? ?2.352742e+00 > ? ? ? ?Energy of MO: ? 1141 ? ?unocc ? 8.660598e-02 ? ?2.356688e+00 > ? ? ? ?Energy of MO: ? 1142 ? ?unocc ? 8.666500e-02 ? ?2.358294e+00 > ? ? ? ?Energy of MO: ? 1143 ? ?unocc ? 8.753222e-02 ? ?2.381892e+00 > ? ? ? ?Energy of MO: ? 1144 ? ?unocc ? 8.756606e-02 ? ?2.382813e+00 > ? ? ? ?Energy of MO: ? 1145 ? ?unocc ? 8.763835e-02 ? ?2.384780e+00 > ? ? ? ?Energy of MO: ? 1146 ? ?unocc ? 8.801796e-02 ? ?2.395110e+00 > ? ? ? ?Energy of MO: ? 1147 ? ?unocc ? 8.806089e-02 ? ?2.396278e+00 > ? ? ? ?Energy of MO: ? 1148 ? ?unocc ? 8.821254e-02 ? ?2.400405e+00 > ? ? ? ?Energy of MO: ? 1149 ? ?unocc ? 8.822296e-02 ? ?2.400688e+00 > ? ? ? ?Energy of MO: ? 1150 ? ?unocc ? 8.848073e-02 ? ?2.407702e+00 > ? ? ? ?Energy of MO: ? 1151 ? ?unocc ? 8.851088e-02 ? ?2.408523e+00 > ? ? ? ?Energy of MO: ? 1152 ? ?unocc ? 8.855893e-02 ? ?2.409830e+00 > ? ? ? ?Energy of MO: ? 1153 ? ?unocc ? 8.859100e-02 ? ?2.410703e+00 > ? ? ? ?Energy of MO: ? 1154 ? ?unocc ? 8.867312e-02 ? ?2.412938e+00 > ? ? ? ?Energy of MO: ? 1155 ? ?unocc ? 8.868106e-02 ? ?2.413154e+00 > ? ? ? ?Energy of MO: ? 1156 ? ?unocc ? 8.872734e-02 ? ?2.414413e+00 > ? ? ? ?Energy of MO: ? 1157 ? ?unocc ? 8.876102e-02 ? ?2.415330e+00 > ? ? ? ?Energy of MO: ? 1158 ? ?unocc ? 8.890598e-02 ? ?2.419274e+00 > ? ? ? ?Energy of MO: ? 1159 ? ?unocc ? 8.923005e-02 ? ?2.428093e+00 > ? ? ? ?Energy of MO: ? 1160 ? ?unocc ? 8.935283e-02 ? ?2.431434e+00 > ? ? ? ?Energy of MO: ? 1161 ? ?unocc ? 8.939391e-02 ? ?2.432551e+00 > ? ? ? ?Energy of MO: ? 1162 ? ?unocc ? 8.946415e-02 ? ?2.434463e+00 > ? ? ? ?Energy of MO: ? 1163 ? ?unocc ? 8.961308e-02 ? ?2.438516e+00 > ? ? ? ?Energy of MO: ? 1164 ? ?unocc ? 8.986293e-02 ? ?2.445314e+00 > ? ? ? ?Energy of MO: ? 1165 ? ?unocc ? 8.997605e-02 ? ?2.448393e+00 > ? ? ? ?Energy of MO: ? 1166 ? ?unocc ? 9.022655e-02 ? ?2.455209e+00 > ? ? ? ?Energy of MO: ? 1167 ? ?unocc ? 9.026349e-02 ? ?2.456214e+00 > ? ? ? ?Energy of MO: ? 1168 ? ?unocc ? 9.032628e-02 ? ?2.457923e+00 > ? ? ? ?Energy of MO: ? 1169 ? ?unocc ? 9.032960e-02 ? ?2.458013e+00 > ? ? ? ?Energy of MO: ? 1170 ? ?unocc ? 9.056978e-02 ? ?2.464549e+00 > ? ? ? ?Energy of MO: ? 1171 ? ?unocc ? 9.068000e-02 ? ?2.467548e+00 > ? ? ? ?Energy of MO: ? 1172 ? ?unocc ? 9.078692e-02 ? ?2.470458e+00 > ? ? ? ?Energy of MO: ? 1173 ? ?unocc ? 9.107525e-02 ? ?2.478303e+00 > ? ? ? ?Energy of MO: ? 1174 ? ?unocc ? 9.109928e-02 ? ?2.478957e+00 > ? ? ? ?Energy of MO: ? 1175 ? ?unocc ? 9.120093e-02 ? ?2.481724e+00 > ? ? ? ?Energy of MO: ? 1176 ? ?unocc ? 9.130017e-02 ? ?2.484424e+00 > ? ? ? ?Energy of MO: ? 1177 ? ?unocc ? 9.153695e-02 ? ?2.490867e+00 > ? ? ? ?Energy of MO: ? 1178 ? ?unocc ? 9.154904e-02 ? ?2.491196e+00 > ? ? ? ?Energy of MO: ? 1179 ? ?unocc ? 9.157750e-02 ? ?2.491971e+00 > ? ? ? ?Energy of MO: ? 1180 ? ?unocc ? 9.182163e-02 ? ?2.498614e+00 > ? ? ? ?Energy of MO: ? 1181 ? ?unocc ? 9.219301e-02 ? ?2.508719e+00 > ? ? ? ?Energy of MO: ? 1182 ? ?unocc ? 9.234790e-02 ? ?2.512934e+00 > ? ? ? ?Energy of MO: ? 1183 ? ?unocc ? 9.239869e-02 ? ?2.514316e+00 > ? ? ? ?Energy of MO: ? 1184 ? ?unocc ? 9.241732e-02 ? ?2.514823e+00 > ? ? ? ?Energy of MO: ? 1185 ? ?unocc ? 9.256635e-02 ? ?2.518879e+00 > ? ? ? ?Energy of MO: ? 1186 ? ?unocc ? 9.268511e-02 ? ?2.522110e+00 > ? ? ? ?Energy of MO: ? 1187 ? ?unocc ? 9.282131e-02 ? ?2.525817e+00 > ? ? ? ?Energy of MO: ? 1188 ? ?unocc ? 9.284423e-02 ? ?2.526440e+00 > ? ? ? ?Energy of MO: ? 1189 ? ?unocc ? 9.311403e-02 ? ?2.533782e+00 > ? ? ? ?Energy of MO: ? 1190 ? ?unocc ? 9.318615e-02 ? ?2.535745e+00 > ? ? ? ?Energy of MO: ? 1191 ? ?unocc ? 9.349763e-02 ? ?2.544220e+00 > ? ? ? ?Energy of MO: ? 1192 ? ?unocc ? 9.375492e-02 ? ?2.551222e+00 > ? ? ? ?Energy of MO: ? 1193 ? ?unocc ? 9.386275e-02 ? ?2.554156e+00 > ? ? ? ?Energy of MO: ? 1194 ? ?unocc ? 9.401449e-02 ? ?2.558285e+00 > ? ? ? ?Energy of MO: ? 1195 ? ?unocc ? 9.405610e-02 ? ?2.559417e+00 > ? ? ? ?Energy of MO: ? 1196 ? ?unocc ? 9.431101e-02 ? ?2.566354e+00 > ? ? ? ?Energy of MO: ? 1197 ? ?unocc ? 9.462874e-02 ? ?2.575000e+00 > ? ? ? ?Energy of MO: ? 1198 ? ?unocc ? 9.483851e-02 ? ?2.580708e+00 > ? ? ? ?Energy of MO: ? 1199 ? ?unocc ? 9.492362e-02 ? ?2.583024e+00 > ? ? ? ?Energy of MO: ? 1200 ? ?unocc ? 9.493441e-02 ? ?2.583317e+00 > ? ? ? ?Energy of MO: ? 1201 ? ?unocc ? 9.543505e-02 ? ?2.596941e+00 > ? ? ? ?Energy of MO: ? 1202 ? ?unocc ? 9.578929e-02 ? ?2.606580e+00 > ? ? ? ?Energy of MO: ? 1203 ? ?unocc ? 9.600429e-02 ? ?2.612431e+00 > ? ? ? ?Energy of MO: ? 1204 ? ?unocc ? 9.602107e-02 ? ?2.612887e+00 > ? ? ? ?Energy of MO: ? 1205 ? ?unocc ? 9.608427e-02 ? ?2.614607e+00 > ? ? ? ?Energy of MO: ? 1206 ? ?unocc ? 9.616345e-02 ? ?2.616761e+00 > ? ? ? ?Energy of MO: ? 1207 ? ?unocc ? 9.623929e-02 ? ?2.618825e+00 > ? ? ? ?Energy of MO: ? 1208 ? ?unocc ? 9.674254e-02 ? ?2.632520e+00 > ? ? ? ?Energy of MO: ? 1209 ? ?unocc ? 9.686010e-02 ? ?2.635718e+00 > ? ? ? ?Energy of MO: ? 1210 ? ?unocc ? 9.710716e-02 ? ?2.642442e+00 > ? ? ? ?Energy of MO: ? 1211 ? ?unocc ? 9.729137e-02 ? ?2.647454e+00 > ? ? ? ?Energy of MO: ? 1212 ? ?unocc ? 9.757066e-02 ? ?2.655054e+00 > ? ? ? ?Energy of MO: ? 1213 ? ?unocc ? 9.768920e-02 ? ?2.658280e+00 > ? ? ? ?Energy of MO: ? 1214 ? ?unocc ? 9.776261e-02 ? ?2.660277e+00 > ? ? ? ?Energy of MO: ? 1215 ? ?unocc ? 9.789569e-02 ? ?2.663899e+00 > ? ? ? ?Energy of MO: ? 1216 ? ?unocc ? 9.811645e-02 ? ?2.669906e+00 > ? ? ? ?Energy of MO: ? 1217 ? ?unocc ? 9.818476e-02 ? ?2.671765e+00 > ? ? ? ?Energy of MO: ? 1218 ? ?unocc ? 9.823531e-02 ? ?2.673140e+00 > ? ? ? ?Energy of MO: ? 1219 ? ?unocc ? 9.845917e-02 ? ?2.679232e+00 > ? ? ? ?Energy of MO: ? 1220 ? ?unocc ? 9.877401e-02 ? ?2.687799e+00 > ? ? ? ?Energy of MO: ? 1221 ? ?unocc ? 9.918894e-02 ? ?2.699090e+00 > ? ? ? ?Energy of MO: ? 1222 ? ?unocc ? 9.941811e-02 ? ?2.705326e+00 > ? ? ? ?Energy of MO: ? 1223 ? ?unocc ? 9.945052e-02 ? ?2.706208e+00 > ? ? ? ?Energy of MO: ? 1224 ? ?unocc ? 9.987628e-02 ? ?2.717794e+00 > ? ? ? ?Energy of MO: ? 1225 ? ?unocc ? 9.995455e-02 ? ?2.719923e+00 > ? ? ? ?Energy of MO: ? 1226 ? ?unocc ? 9.998579e-02 ? ?2.720773e+00 > ? ? ? ?Energy of MO: ? 1227 ? ?unocc ? 1.001313e-01 ? ?2.724733e+00 > ? ? ? ?Energy of MO: ? 1228 ? ?unocc ? 1.004989e-01 ? ?2.734735e+00 > ? ? ? ?Energy of MO: ? 1229 ? ?unocc ? 1.005908e-01 ? ?2.737237e+00 > ? ? ? ?Energy of MO: ? 1230 ? ?unocc ? 1.006193e-01 ? ?2.738012e+00 > ? ? ? ?Energy of MO: ? 1231 ? ?unocc ? 1.007612e-01 ? ?2.741872e+00 > ? ? ? ?Energy of MO: ? 1232 ? ?unocc ? 1.007805e-01 ? ?2.742398e+00 > ? ? ? ?Energy of MO: ? 1233 ? ?unocc ? 1.009643e-01 ? ?2.747401e+00 > ? ? ? ?Energy of MO: ? 1234 ? ?unocc ? 1.010637e-01 ? ?2.750105e+00 > ? ? ? ?Energy of MO: ? 1235 ? ?unocc ? 1.011873e-01 ? ?2.753470e+00 > ? ? ? ?Energy of MO: ? 1236 ? ?unocc ? 1.015291e-01 ? ?2.762771e+00 > ? ? ? ?Energy of MO: ? 1237 ? ?unocc ? 1.016515e-01 ? ?2.766101e+00 > ? ? ? ?Energy of MO: ? 1238 ? ?unocc ? 1.017345e-01 ? ?2.768360e+00 > ? ? ? ?Energy of MO: ? 1239 ? ?unocc ? 1.017832e-01 ? ?2.769685e+00 > ? ? ? ?Energy of MO: ? 1240 ? ?unocc ? 1.020470e-01 ? ?2.776861e+00 > ? ? ? ?Energy of MO: ? 1241 ? ?unocc ? 1.021347e-01 ? ?2.779248e+00 > ? ? ? ?Energy of MO: ? 1242 ? ?unocc ? 1.021673e-01 ? ?2.780136e+00 > ? ? ? ?Energy of MO: ? 1243 ? ?unocc ? 1.022529e-01 ? ?2.782466e+00 > ? ? ? ?Energy of MO: ? 1244 ? ?unocc ? 1.023146e-01 ? ?2.784144e+00 > ? ? ? ?Energy of MO: ? 1245 ? ?unocc ? 1.025340e-01 ? ?2.790115e+00 > ? ? ? ?Energy of MO: ? 1246 ? ?unocc ? 1.026871e-01 ? ?2.794280e+00 > ? ? ? ?Energy of MO: ? 1247 ? ?unocc ? 1.026918e-01 ? ?2.794409e+00 > ? ? ? ?Energy of MO: ? 1248 ? ?unocc ? 1.034051e-01 ? ?2.813818e+00 > ? ? ? ?Energy of MO: ? 1249 ? ?unocc ? 1.042542e-01 ? ?2.836925e+00 > ? ? ? ?Energy of MO: ? 1250 ? ?unocc ? 1.043888e-01 ? ?2.840587e+00 > ? ? ? ?Energy of MO: ? 1251 ? ?unocc ? 1.046385e-01 ? ?2.847382e+00 > ? ? ? ?Energy of MO: ? 1252 ? ?unocc ? 1.051348e-01 ? ?2.860886e+00 > ? ? ? ?Energy of MO: ? 1253 ? ?unocc ? 1.051557e-01 ? ?2.861456e+00 > ? ? ? ?Energy of MO: ? 1254 ? ?unocc ? 1.052526e-01 ? ?2.864092e+00 > ? ? ? ?Energy of MO: ? 1255 ? ?unocc ? 1.054813e-01 ? ?2.870316e+00 > ? ? ? ?Energy of MO: ? 1256 ? ?unocc ? 1.059478e-01 ? ?2.883010e+00 > ? ? ? ?Energy of MO: ? 1257 ? ?unocc ? 1.064699e-01 ? ?2.897215e+00 > ? ? ? ?Energy of MO: ? 1258 ? ?unocc ? 1.067870e-01 ? ?2.905846e+00 > ? ? ? ?Energy of MO: ? 1259 ? ?unocc ? 1.068317e-01 ? ?2.907063e+00 > ? ? ? ?Energy of MO: ? 1260 ? ?unocc ? 1.072083e-01 ? ?2.917310e+00 > ? ? ? ?Energy of MO: ? 1261 ? ?unocc ? 1.074736e-01 ? ?2.924529e+00 > ? ? ? ?Energy of MO: ? 1262 ? ?unocc ? 1.074790e-01 ? ?2.924675e+00 > ? ? ? ?Energy of MO: ? 1263 ? ?unocc ? 1.076279e-01 ? ?2.928726e+00 > ? ? ? ?Energy of MO: ? 1264 ? ?unocc ? 1.082224e-01 ? ?2.944904e+00 > ? ? ? ?Energy of MO: ? 1265 ? ?unocc ? 1.089976e-01 ? ?2.966000e+00 > ? ? ? ?Energy of MO: ? 1266 ? ?unocc ? 1.093179e-01 ? ?2.974715e+00 > ? ? ? ?Energy of MO: ? 1267 ? ?unocc ? 1.093741e-01 ? ?2.976245e+00 > ? ? ? ?Energy of MO: ? 1268 ? ?unocc ? 1.100801e-01 ? ?2.995457e+00 > ? ? ? ?Energy of MO: ? 1269 ? ?unocc ? 1.105646e-01 ? ?3.008641e+00 > ? ? ? ?Energy of MO: ? 1270 ? ?unocc ? 1.110509e-01 ? ?3.021872e+00 > ? ? ? ?Energy of MO: ? 1271 ? ?unocc ? 1.110998e-01 ? ?3.023204e+00 > ? ? ? ?Energy of MO: ? 1272 ? ?unocc ? 1.119574e-01 ? ?3.046541e+00 > ? ? ? ?Energy of MO: ? 1273 ? ?unocc ? 1.124762e-01 ? ?3.060658e+00 > ? ? ? ?Energy of MO: ? 1274 ? ?unocc ? 1.126058e-01 ? ?3.064185e+00 > ? ? ? ?Energy of MO: ? 1275 ? ?unocc ? 1.127474e-01 ? ?3.068039e+00 > ? ? ? ?Energy of MO: ? 1276 ? ?unocc ? 1.128009e-01 ? ?3.069494e+00 > ? ? ? ?Energy of MO: ? 1277 ? ?unocc ? 1.136232e-01 ? ?3.091870e+00 > ? ? ? ?Energy of MO: ? 1278 ? ?unocc ? 1.136896e-01 ? ?3.093676e+00 > ? ? ? ?Energy of MO: ? 1279 ? ?unocc ? 1.141667e-01 ? ?3.106658e+00 > ? ? ? ?Energy of MO: ? 1280 ? ?unocc ? 1.145023e-01 ? ?3.115791e+00 > ? ? ? ?Energy of MO: ? 1281 ? ?unocc ? 1.150172e-01 ? ?3.129803e+00 > ? ? ? ?Energy of MO: ? 1282 ? ?unocc ? 1.150595e-01 ? ?3.130953e+00 > ? ? ? ?Energy of MO: ? 1283 ? ?unocc ? 1.155372e-01 ? ?3.143952e+00 > ? ? ? ?Energy of MO: ? 1284 ? ?unocc ? 1.157676e-01 ? ?3.150222e+00 > ? ? ? ?Energy of MO: ? 1285 ? ?unocc ? 1.172029e-01 ? ?3.189278e+00 > ? ? ? ?Energy of MO: ? 1286 ? ?unocc ? 1.172576e-01 ? ?3.190767e+00 > ? ? ? ?Energy of MO: ? 1287 ? ?unocc ? 1.178415e-01 ? ?3.206656e+00 > ? ? ? ?Energy of MO: ? 1288 ? ?unocc ? 1.181084e-01 ? ?3.213918e+00 > ? ? ? ?Energy of MO: ? 1289 ? ?unocc ? 1.185380e-01 ? ?3.225609e+00 > ? ? ? ?Energy of MO: ? 1290 ? ?unocc ? 1.192877e-01 ? ?3.246008e+00 > ? ? ? ?Energy of MO: ? 1291 ? ?unocc ? 1.195730e-01 ? ?3.253774e+00 > ? ? ? ?Energy of MO: ? 1292 ? ?unocc ? 1.196527e-01 ? ?3.255941e+00 > ? ? ? ?Energy of MO: ? 1293 ? ?unocc ? 1.204143e-01 ? ?3.276665e+00 > ? ? ? ?Energy of MO: ? 1294 ? ?unocc ? 1.212515e-01 ? ?3.299447e+00 > ? ? ? ?Energy of MO: ? 1295 ? ?unocc ? 1.221198e-01 ? ?3.323076e+00 > ? ? ? ?Energy of MO: ? 1296 ? ?unocc ? 1.223602e-01 ? ?3.329618e+00 > ? ? ? ?Energy of MO: ? 1297 ? ?unocc ? 1.224546e-01 ? ?3.332186e+00 > ? ? ? ?Energy of MO: ? 1298 ? ?unocc ? 1.234424e-01 ? ?3.359066e+00 > ? ? ? ?Energy of MO: ? 1299 ? ?unocc ? 1.239183e-01 ? ?3.372017e+00 > ? ? ? ?Energy of MO: ? 1300 ? ?unocc ? 1.240299e-01 ? ?3.375053e+00 > ? ? ? ?Energy of MO: ? 1301 ? ?unocc ? 1.253717e-01 ? ?3.411564e+00 > ? ? ? ?Energy of MO: ? 1302 ? ?unocc ? 1.261392e-01 ? ?3.432449e+00 > ? ? ? ?Energy of MO: ? 1303 ? ?unocc ? 1.266386e-01 ? ?3.446040e+00 > ? ? ? ?Energy of MO: ? 1304 ? ?unocc ? 1.267702e-01 ? ?3.449621e+00 > ? ? ? ?Energy of MO: ? 1305 ? ?unocc ? 1.269306e-01 ? ?3.453984e+00 > ? ? ? ?Energy of MO: ? 1306 ? ?unocc ? 1.270727e-01 ? ?3.457853e+00 > ? ? ? ?Energy of MO: ? 1307 ? ?unocc ? 1.276773e-01 ? ?3.474305e+00 > ? ? ? ?Energy of MO: ? 1308 ? ?unocc ? 1.278594e-01 ? ?3.479258e+00 > ? ? ? ?Energy of MO: ? 1309 ? ?unocc ? 1.280100e-01 ? ?3.483356e+00 > ? ? ? ?Energy of MO: ? 1310 ? ?unocc ? 1.293211e-01 ? ?3.519035e+00 > ? ? ? ?Energy of MO: ? 1311 ? ?unocc ? 1.294271e-01 ? ?3.521919e+00 > ? ? ? ?Energy of MO: ? 1312 ? ?unocc ? 1.304037e-01 ? ?3.548493e+00 > ? ? ? ?Energy of MO: ? 1313 ? ?unocc ? 1.304382e-01 ? ?3.549433e+00 > ? ? ? ?Energy of MO: ? 1314 ? ?unocc ? 1.305714e-01 ? ?3.553058e+00 > ? ? ? ?Energy of MO: ? 1315 ? ?unocc ? 1.312656e-01 ? ?3.571947e+00 > ? ? ? ?Energy of MO: ? 1316 ? ?unocc ? 1.312745e-01 ? ?3.572189e+00 > ? ? ? ?Energy of MO: ? 1317 ? ?unocc ? 1.316198e-01 ? ?3.581585e+00 > ? ? ? ?Energy of MO: ? 1318 ? ?unocc ? 1.324514e-01 ? ?3.604216e+00 > ? ? ? ?Energy of MO: ? 1319 ? ?unocc ? 1.328981e-01 ? ?3.616371e+00 > ? ? ? ?Energy of MO: ? 1320 ? ?unocc ? 1.329920e-01 ? ?3.618925e+00 > ? ? ? ?Energy of MO: ? 1321 ? ?unocc ? 1.336730e-01 ? ?3.637458e+00 > ? ? ? ?Energy of MO: ? 1322 ? ?unocc ? 1.337122e-01 ? ?3.638523e+00 > ? ? ? ?Energy of MO: ? 1323 ? ?unocc ? 1.338484e-01 ? ?3.642231e+00 > ? ? ? ?Energy of MO: ? 1324 ? ?unocc ? 1.338737e-01 ? ?3.642917e+00 > ? ? ? ?Energy of MO: ? 1325 ? ?unocc ? 1.341667e-01 ? ?3.650890e+00 > ? ? ? ?Energy of MO: ? 1326 ? ?unocc ? 1.342191e-01 ? ?3.652316e+00 > ? ? ? ?Energy of MO: ? 1327 ? ?unocc ? 1.348272e-01 ? ?3.668863e+00 > ? ? ? ?Energy of MO: ? 1328 ? ?unocc ? 1.349323e-01 ? ?3.671723e+00 > ? ? ? ?Energy of MO: ? 1329 ? ?unocc ? 1.358383e-01 ? ?3.696379e+00 > ? ? ? ?Energy of MO: ? 1330 ? ?unocc ? 1.358961e-01 ? ?3.697950e+00 > ? ? ? ?Energy of MO: ? 1331 ? ?unocc ? 1.360432e-01 ? ?3.701952e+00 > ? ? ? ?Energy of MO: ? 1332 ? ?unocc ? 1.360739e-01 ? ?3.702789e+00 > ? ? ? ?Energy of MO: ? 1333 ? ?unocc ? 1.363190e-01 ? ?3.709457e+00 > ? ? ? ?Energy of MO: ? 1334 ? ?unocc ? 1.365862e-01 ? ?3.716731e+00 > ? ? ? ?Energy of MO: ? 1335 ? ?unocc ? 1.367539e-01 ? ?3.721293e+00 > ? ? ? ?Energy of MO: ? 1336 ? ?unocc ? 1.371334e-01 ? ?3.731619e+00 > ? ? ? ?Energy of MO: ? 1337 ? ?unocc ? 1.371491e-01 ? ?3.732047e+00 > ? ? ? ?Energy of MO: ? 1338 ? ?unocc ? 1.376093e-01 ? ?3.744570e+00 > ? ? ? ?Energy of MO: ? 1339 ? ?unocc ? 1.377154e-01 ? ?3.747457e+00 > ? ? ? ?Energy of MO: ? 1340 ? ?unocc ? 1.378808e-01 ? ?3.751957e+00 > ? ? ? ?Energy of MO: ? 1341 ? ?unocc ? 1.379129e-01 ? ?3.752832e+00 > ? ? ? ?Energy of MO: ? 1342 ? ?unocc ? 1.379890e-01 ? ?3.754901e+00 > ? ? ? ?Energy of MO: ? 1343 ? ?unocc ? 1.380596e-01 ? ?3.756823e+00 > ? ? ? ?Energy of MO: ? 1344 ? ?unocc ? 1.381071e-01 ? ?3.758114e+00 > ? ? ? ?Energy of MO: ? 1345 ? ?unocc ? 1.384805e-01 ? ?3.768276e+00 > ? ? ? ?Energy of MO: ? 1346 ? ?unocc ? 1.385202e-01 ? ?3.769358e+00 > ? ? ? ?Energy of MO: ? 1347 ? ?unocc ? 1.386207e-01 ? ?3.772092e+00 > ? ? ? ?Energy of MO: ? 1348 ? ?unocc ? 1.388572e-01 ? ?3.778528e+00 > ? ? ? ?Energy of MO: ? 1349 ? ?unocc ? 1.389470e-01 ? ?3.780970e+00 > ? ? ? ?Energy of MO: ? 1350 ? ?unocc ? 1.391308e-01 ? ?3.785973e+00 > ? ? ? ?Energy of MO: ? 1351 ? ?unocc ? 1.391753e-01 ? ?3.787182e+00 > ? ? ? ?Energy of MO: ? 1352 ? ?unocc ? 1.392594e-01 ? ?3.789473e+00 > ? ? ? ?Energy of MO: ? 1353 ? ?unocc ? 1.393360e-01 ? ?3.791557e+00 > ? ? ? ?Energy of MO: ? 1354 ? ?unocc ? 1.394058e-01 ? ?3.793456e+00 > ? ? ? ?Energy of MO: ? 1355 ? ?unocc ? 1.394463e-01 ? ?3.794557e+00 > ? ? ? ?Energy of MO: ? 1356 ? ?unocc ? 1.395375e-01 ? ?3.797040e+00 > ? ? ? ?Energy of MO: ? 1357 ? ?unocc ? 1.395788e-01 ? ?3.798164e+00 > ? ? ? ?Energy of MO: ? 1358 ? ?unocc ? 1.397806e-01 ? ?3.803655e+00 > ? ? ? ?Energy of MO: ? 1359 ? ?unocc ? 1.398077e-01 ? ?3.804391e+00 > ? ? ? ?Energy of MO: ? 1360 ? ?unocc ? 1.398324e-01 ? ?3.805065e+00 > ? ? ? ?Energy of MO: ? 1361 ? ?unocc ? 1.399723e-01 ? ?3.808869e+00 > ? ? ? ?Energy of MO: ? 1362 ? ?unocc ? 1.403819e-01 ? ?3.820015e+00 > ? ? ? ?Energy of MO: ? 1363 ? ?unocc ? 1.404421e-01 ? ?3.821655e+00 > ? ? ? ?Energy of MO: ? 1364 ? ?unocc ? 1.405735e-01 ? ?3.825230e+00 > ? ? ? ?Energy of MO: ? 1365 ? ?unocc ? 1.406908e-01 ? ?3.828421e+00 > ? ? ? ?Energy of MO: ? 1366 ? ?unocc ? 1.408623e-01 ? ?3.833090e+00 > ? ? ? ?Energy of MO: ? 1367 ? ?unocc ? 1.411127e-01 ? ?3.839903e+00 > ? ? ? ?Energy of MO: ? 1368 ? ?unocc ? 1.411472e-01 ? ?3.840842e+00 > ? ? ? ?Energy of MO: ? 1369 ? ?unocc ? 1.412543e-01 ? ?3.843755e+00 > ? ? ? ?Energy of MO: ? 1370 ? ?unocc ? 1.413378e-01 ? ?3.846028e+00 > ? ? ? ?Energy of MO: ? 1371 ? ?unocc ? 1.413561e-01 ? ?3.846525e+00 > ? ? ? ?Energy of MO: ? 1372 ? ?unocc ? 1.414240e-01 ? ?3.848373e+00 > ? ? ? ?Energy of MO: ? 1373 ? ?unocc ? 1.414819e-01 ? ?3.849950e+00 > ? ? ? ?Energy of MO: ? 1374 ? ?unocc ? 1.415573e-01 ? ?3.852002e+00 > ? ? ? ?Energy of MO: ? 1375 ? ?unocc ? 1.416099e-01 ? ?3.853433e+00 > ? ? ? ?Energy of MO: ? 1376 ? ?unocc ? 1.418895e-01 ? ?3.861041e+00 > ? ? ? ?Energy of MO: ? 1377 ? ?unocc ? 1.419001e-01 ? ?3.861329e+00 > ? ? ? ?Energy of MO: ? 1378 ? ?unocc ? 1.420599e-01 ? ?3.865678e+00 > ? ? ? ?Energy of MO: ? 1379 ? ?unocc ? 1.421507e-01 ? ?3.868149e+00 > ? ? ? ?Energy of MO: ? 1380 ? ?unocc ? 1.424056e-01 ? ?3.875083e+00 > ? ? ? ?Energy of MO: ? 1381 ? ?unocc ? 1.424912e-01 ? ?3.877413e+00 > ? ? ? ?Energy of MO: ? 1382 ? ?unocc ? 1.425657e-01 ? ?3.879442e+00 > ? ? ? ?Energy of MO: ? 1383 ? ?unocc ? 1.426009e-01 ? ?3.880398e+00 > ? ? ? ?Energy of MO: ? 1384 ? ?unocc ? 1.427358e-01 ? ?3.884069e+00 > ? ? ? ?Energy of MO: ? 1385 ? ?unocc ? 1.431360e-01 ? ?3.894960e+00 > ? ? ? ?Energy of MO: ? 1386 ? ?unocc ? 1.432198e-01 ? ?3.897240e+00 > ? ? ? ?Energy of MO: ? 1387 ? ?unocc ? 1.432309e-01 ? ?3.897543e+00 > ? ? ? ?Energy of MO: ? 1388 ? ?unocc ? 1.433313e-01 ? ?3.900275e+00 > ? ? ? ?Energy of MO: ? 1389 ? ?unocc ? 1.433838e-01 ? ?3.901702e+00 > ? ? ? ?Energy of MO: ? 1390 ? ?unocc ? 1.434287e-01 ? ?3.902925e+00 > ? ? ? ?Energy of MO: ? 1391 ? ?unocc ? 1.435350e-01 ? ?3.905818e+00 > ? ? ? ?Energy of MO: ? 1392 ? ?unocc ? 1.436366e-01 ? ?3.908581e+00 > ? ? ? ?Energy of MO: ? 1393 ? ?unocc ? 1.440811e-01 ? ?3.920679e+00 > ? ? ? ?Energy of MO: ? 1394 ? ?unocc ? 1.441145e-01 ? ?3.921587e+00 > ? ? ? ?Energy of MO: ? 1395 ? ?unocc ? 1.441643e-01 ? ?3.922941e+00 > ? ? ? ?Energy of MO: ? 1396 ? ?unocc ? 1.442502e-01 ? ?3.925279e+00 > ? ? ? ?Energy of MO: ? 1397 ? ?unocc ? 1.444155e-01 ? ?3.929776e+00 > ? ? ? ?Energy of MO: ? 1398 ? ?unocc ? 1.446050e-01 ? ?3.934933e+00 > ? ? ? ?Energy of MO: ? 1399 ? ?unocc ? 1.446298e-01 ? ?3.935608e+00 > ? ? ? ?Energy of MO: ? 1400 ? ?unocc ? 1.447409e-01 ? ?3.938631e+00 > ? ? ? ?Energy of MO: ? 1401 ? ?unocc ? 1.450005e-01 ? ?3.945695e+00 > ? ? ? ?Energy of MO: ? 1402 ? ?unocc ? 1.450563e-01 ? ?3.947214e+00 > ? ? ? ?Energy of MO: ? 1403 ? ?unocc ? 1.450697e-01 ? ?3.947579e+00 > ? ? ? ?Energy of MO: ? 1404 ? ?unocc ? 1.452257e-01 ? ?3.951823e+00 > ? ? ? ?Energy of MO: ? 1405 ? ?unocc ? 1.453652e-01 ? ?3.955620e+00 > ? ? ? ?Energy of MO: ? 1406 ? ?unocc ? 1.455772e-01 ? ?3.961388e+00 > ? ? ? ?Energy of MO: ? 1407 ? ?unocc ? 1.456306e-01 ? ?3.962841e+00 > ? ? ? ?Energy of MO: ? 1408 ? ?unocc ? 1.457066e-01 ? ?3.964911e+00 > ? ? ? ?Energy of MO: ? 1409 ? ?unocc ? 1.457236e-01 ? ?3.965374e+00 > ? ? ? ?Energy of MO: ? 1410 ? ?unocc ? 1.457444e-01 ? ?3.965937e+00 > ? ? ? ?Energy of MO: ? 1411 ? ?unocc ? 1.459284e-01 ? ?3.970946e+00 > ? ? ? ?Energy of MO: ? 1412 ? ?unocc ? 1.463211e-01 ? ?3.981631e+00 > ? ? ? ?Energy of MO: ? 1413 ? ?unocc ? 1.464820e-01 ? ?3.986010e+00 > ? ? ? ?Energy of MO: ? 1414 ? ?unocc ? 1.465378e-01 ? ?3.987529e+00 > ? ? ? ?Energy of MO: ? 1415 ? ?unocc ? 1.467351e-01 ? ?3.992896e+00 > ? ? ? ?Energy of MO: ? 1416 ? ?unocc ? 1.467692e-01 ? ?3.993825e+00 > ? ? ? ?Energy of MO: ? 1417 ? ?unocc ? 1.468825e-01 ? ?3.996907e+00 > ? ? ? ?Energy of MO: ? 1418 ? ?unocc ? 1.469548e-01 ? ?3.998874e+00 > ? ? ? ?Energy of MO: ? 1419 ? ?unocc ? 1.474295e-01 ? ?4.011792e+00 > ? ? ? ?Energy of MO: ? 1420 ? ?unocc ? 1.475787e-01 ? ?4.015854e+00 > ? ? ? ?Energy of MO: ? 1421 ? ?unocc ? 1.476050e-01 ? ?4.016568e+00 > ? ? ? ?Energy of MO: ? 1422 ? ?unocc ? 1.478932e-01 ? ?4.024411e+00 > ? ? ? ?Energy of MO: ? 1423 ? ?unocc ? 1.481360e-01 ? ?4.031018e+00 > ? ? ? ?Energy of MO: ? 1424 ? ?unocc ? 1.483504e-01 ? ?4.036851e+00 > ? ? ? ?Energy of MO: ? 1425 ? ?unocc ? 1.483631e-01 ? ?4.037197e+00 > ? ? ? ?Energy of MO: ? 1426 ? ?unocc ? 1.483761e-01 ? ?4.037551e+00 > ? ? ? ?Energy of MO: ? 1427 ? ?unocc ? 1.488085e-01 ? ?4.049318e+00 > ? ? ? ?Energy of MO: ? 1428 ? ?unocc ? 1.491774e-01 ? ?4.059356e+00 > ? ? ? ?Energy of MO: ? 1429 ? ?unocc ? 1.492331e-01 ? ?4.060871e+00 > ? ? ? ?Energy of MO: ? 1430 ? ?unocc ? 1.494913e-01 ? ?4.067898e+00 > ? ? ? ?Energy of MO: ? 1431 ? ?unocc ? 1.495477e-01 ? ?4.069433e+00 > ? ? ? ?Energy of MO: ? 1432 ? ?unocc ? 1.495773e-01 ? ?4.070239e+00 > ? ? ? ?Energy of MO: ? 1433 ? ?unocc ? 1.497711e-01 ? ?4.075511e+00 > ? ? ? ?Energy of MO: ? 1434 ? ?unocc ? 1.498874e-01 ? ?4.078675e+00 > ? ? ? ?Energy of MO: ? 1435 ? ?unocc ? 1.499211e-01 ? ?4.079594e+00 > ? ? ? ?Energy of MO: ? 1436 ? ?unocc ? 1.500929e-01 ? ?4.084268e+00 > ? ? ? ?Energy of MO: ? 1437 ? ?unocc ? 1.501084e-01 ? ?4.084691e+00 > ? ? ? ?Energy of MO: ? 1438 ? ?unocc ? 1.504271e-01 ? ?4.093362e+00 > ? ? ? ?Energy of MO: ? 1439 ? ?unocc ? 1.505031e-01 ? ?4.095431e+00 > ? ? ? ?Energy of MO: ? 1440 ? ?unocc ? 1.505578e-01 ? ?4.096919e+00 > ? ? ? ?Energy of MO: ? 1441 ? ?unocc ? 1.505829e-01 ? ?4.097602e+00 > ? ? ? ?Energy of MO: ? 1442 ? ?unocc ? 1.507156e-01 ? ?4.101214e+00 > ? ? ? ?Energy of MO: ? 1443 ? ?unocc ? 1.507423e-01 ? ?4.101940e+00 > ? ? ? ?Energy of MO: ? 1444 ? ?unocc ? 1.510031e-01 ? ?4.109036e+00 > ? ? ? ?Energy of MO: ? 1445 ? ?unocc ? 1.510376e-01 ? ?4.109975e+00 > ? ? ? ?Energy of MO: ? 1446 ? ?unocc ? 1.511406e-01 ? ?4.112778e+00 > ? ? ? ?Energy of MO: ? 1447 ? ?unocc ? 1.512723e-01 ? ?4.116363e+00 > ? ? ? ?Energy of MO: ? 1448 ? ?unocc ? 1.514354e-01 ? ?4.120800e+00 > ? ? ? ?Energy of MO: ? 1449 ? ?unocc ? 1.515510e-01 ? ?4.123945e+00 > ? ? ? ?Energy of MO: ? 1450 ? ?unocc ? 1.517665e-01 ? ?4.129809e+00 > ? ? ? ?Energy of MO: ? 1451 ? ?unocc ? 1.519453e-01 ? ?4.134674e+00 > ? ? ? ?Energy of MO: ? 1452 ? ?unocc ? 1.530177e-01 ? ?4.163856e+00 > ? ? ? ?Energy of MO: ? 1453 ? ?unocc ? 1.531969e-01 ? ?4.168734e+00 > ? ? ? ?Energy of MO: ? 1454 ? ?unocc ? 1.533323e-01 ? ?4.172417e+00 > ? ? ? ?Energy of MO: ? 1455 ? ?unocc ? 1.535901e-01 ? ?4.179434e+00 > ? ? ? ?Energy of MO: ? 1456 ? ?unocc ? 1.537372e-01 ? ?4.183435e+00 > ? ? ? ?Energy of MO: ? 1457 ? ?unocc ? 1.539226e-01 ? ?4.188481e+00 > ? ? ? ?Energy of MO: ? 1458 ? ?unocc ? 1.539752e-01 ? ?4.189911e+00 > ? ? ? ?Energy of MO: ? 1459 ? ?unocc ? 1.541640e-01 ? ?4.195051e+00 > ? ? ? ?Energy of MO: ? 1460 ? ?unocc ? 1.548082e-01 ? ?4.212580e+00 > ? ? ? ?Energy of MO: ? 1461 ? ?unocc ? 1.548363e-01 ? ?4.213344e+00 > ? ? ? ?Energy of MO: ? 1462 ? ?unocc ? 1.549529e-01 ? ?4.216518e+00 > ? ? ? ?Energy of MO: ? 1463 ? ?unocc ? 1.553297e-01 ? ?4.226769e+00 > ? ? ? ?Energy of MO: ? 1464 ? ?unocc ? 1.556030e-01 ? ?4.234207e+00 > ? ? ? ?Energy of MO: ? 1465 ? ?unocc ? 1.556324e-01 ? ?4.235006e+00 > ? ? ? ?Energy of MO: ? 1466 ? ?unocc ? 1.558769e-01 ? ?4.241660e+00 > ? ? ? ?Energy of MO: ? 1467 ? ?unocc ? 1.562238e-01 ? ?4.251100e+00 > ? ? ? ?Energy of MO: ? 1468 ? ?unocc ? 1.566111e-01 ? ?4.261640e+00 > ? ? ? ?Energy of MO: ? 1469 ? ?unocc ? 1.570349e-01 ? ?4.273172e+00 > ? ? ? ?Energy of MO: ? 1470 ? ?unocc ? 1.571126e-01 ? ?4.275285e+00 > ? ? ? ?Energy of MO: ? 1471 ? ?unocc ? 1.571465e-01 ? ?4.276208e+00 > ? ? ? ?Energy of MO: ? 1472 ? ?unocc ? 1.573001e-01 ? ?4.280388e+00 > ? ? ? ?Energy of MO: ? 1473 ? ?unocc ? 1.576261e-01 ? ?4.289259e+00 > ? ? ? ?Energy of MO: ? 1474 ? ?unocc ? 1.577136e-01 ? ?4.291639e+00 > ? ? ? ?Energy of MO: ? 1475 ? ?unocc ? 1.578071e-01 ? ?4.294185e+00 > ? ? ? ?Energy of MO: ? 1476 ? ?unocc ? 1.582507e-01 ? ?4.306256e+00 > ? ? ? ?Energy of MO: ? 1477 ? ?unocc ? 1.586609e-01 ? ?4.317417e+00 > ? ? ? ?Energy of MO: ? 1478 ? ?unocc ? 1.589862e-01 ? ?4.326268e+00 > ? ? ? ?Energy of MO: ? 1479 ? ?unocc ? 1.592975e-01 ? ?4.334740e+00 > ? ? ? ?Energy of MO: ? 1480 ? ?unocc ? 1.594635e-01 ? ?4.339258e+00 > ? ? ? ?Energy of MO: ? 1481 ? ?unocc ? 1.596311e-01 ? ?4.343817e+00 > ? ? ? ?Energy of MO: ? 1482 ? ?unocc ? 1.599431e-01 ? ?4.352308e+00 > ? ? ? ?Energy of MO: ? 1483 ? ?unocc ? 1.600944e-01 ? ?4.356424e+00 > ? ? ? ?Energy of MO: ? 1484 ? ?unocc ? 1.602009e-01 ? ?4.359323e+00 > ? ? ? ?Energy of MO: ? 1485 ? ?unocc ? 1.606021e-01 ? ?4.370241e+00 > ? ? ? ?Energy of MO: ? 1486 ? ?unocc ? 1.611226e-01 ? ?4.384403e+00 > ? ? ? ?Energy of MO: ? 1487 ? ?unocc ? 1.612781e-01 ? ?4.388635e+00 > ? ? ? ?Energy of MO: ? 1488 ? ?unocc ? 1.613442e-01 ? ?4.390435e+00 > ? ? ? ?Energy of MO: ? 1489 ? ?unocc ? 1.615069e-01 ? ?4.394860e+00 > ? ? ? ?Energy of MO: ? 1490 ? ?unocc ? 1.615562e-01 ? ?4.396204e+00 > ? ? ? ?Energy of MO: ? 1491 ? ?unocc ? 1.617260e-01 ? ?4.400824e+00 > ? ? ? ?Energy of MO: ? 1492 ? ?unocc ? 1.618556e-01 ? ?4.404350e+00 > ? ? ? ?Energy of MO: ? 1493 ? ?unocc ? 1.620315e-01 ? ?4.409136e+00 > ? ? ? ?Energy of MO: ? 1494 ? ?unocc ? 1.621937e-01 ? ?4.413549e+00 > ? ? ? ?Energy of MO: ? 1495 ? ?unocc ? 1.623495e-01 ? ?4.417790e+00 > ? ? ? ?Energy of MO: ? 1496 ? ?unocc ? 1.626204e-01 ? ?4.425161e+00 > ? ? ? ?Energy of MO: ? 1497 ? ?unocc ? 1.631872e-01 ? ?4.440585e+00 > ? ? ? ?Energy of MO: ? 1498 ? ?unocc ? 1.633750e-01 ? ?4.445696e+00 > ? ? ? ?Energy of MO: ? 1499 ? ?unocc ? 1.633922e-01 ? ?4.446164e+00 > ? ? ? ?Energy of MO: ? 1500 ? ?unocc ? 1.634928e-01 ? ?4.448902e+00 > ? ? ? ?Energy of MO: ? 1501 ? ?unocc ? 1.639213e-01 ? ?4.460561e+00 > ? ? ? ?Energy of MO: ? 1502 ? ?unocc ? 1.640791e-01 ? ?4.464856e+00 > ? ? ? ?Energy of MO: ? 1503 ? ?unocc ? 1.642172e-01 ? ?4.468612e+00 > ? ? ? ?Energy of MO: ? 1504 ? ?unocc ? 1.645959e-01 ? ?4.478917e+00 > ? ? ? ?Energy of MO: ? 1505 ? ?unocc ? 1.648420e-01 ? ?4.485615e+00 > ? ? ? ?Energy of MO: ? 1506 ? ?unocc ? 1.649672e-01 ? ?4.489022e+00 > ? ? ? ?Energy of MO: ? 1507 ? ?unocc ? 1.651647e-01 ? ?4.494396e+00 > ? ? ? ?Energy of MO: ? 1508 ? ?unocc ? 1.655061e-01 ? ?4.503686e+00 > ? ? ? ?Energy of MO: ? 1509 ? ?unocc ? 1.660407e-01 ? ?4.518234e+00 > ? ? ? ?Energy of MO: ? 1510 ? ?unocc ? 1.662412e-01 ? ?4.523688e+00 > ? ? ? ?Energy of MO: ? 1511 ? ?unocc ? 1.663429e-01 ? ?4.526458e+00 > ? ? ? ?Energy of MO: ? 1512 ? ?unocc ? 1.667991e-01 ? ?4.538870e+00 > ? ? ? ?Energy of MO: ? 1513 ? ?unocc ? 1.668391e-01 ? ?4.539958e+00 > ? ? ? ?Energy of MO: ? 1514 ? ?unocc ? 1.670631e-01 ? ?4.546054e+00 > ? ? ? ?Energy of MO: ? 1515 ? ?unocc ? 1.671205e-01 ? ?4.547617e+00 > ? ? ? ?Energy of MO: ? 1516 ? ?unocc ? 1.674758e-01 ? ?4.557286e+00 > ? ? ? ?Energy of MO: ? 1517 ? ?unocc ? 1.675692e-01 ? ?4.559827e+00 > ? ? ? ?Energy of MO: ? 1518 ? ?unocc ? 1.676908e-01 ? ?4.563134e+00 > ? ? ? ?Energy of MO: ? 1519 ? ?unocc ? 1.679232e-01 ? ?4.569460e+00 > ? ? ? ?Energy of MO: ? 1520 ? ?unocc ? 1.679449e-01 ? ?4.570049e+00 > ? ? ? ?Energy of MO: ? 1521 ? ?unocc ? 1.681298e-01 ? ?4.575081e+00 > ? ? ? ?Energy of MO: ? 1522 ? ?unocc ? 1.682083e-01 ? ?4.577216e+00 > ? ? ? ?Energy of MO: ? 1523 ? ?unocc ? 1.683681e-01 ? ?4.581565e+00 > ? ? ? ?Energy of MO: ? 1524 ? ?unocc ? 1.686288e-01 ? ?4.588659e+00 > ? ? ? ?Energy of MO: ? 1525 ? ?unocc ? 1.691566e-01 ? ?4.603021e+00 > ? ? ? ?Energy of MO: ? 1526 ? ?unocc ? 1.696287e-01 ? ?4.615870e+00 > ? ? ? ?Energy of MO: ? 1527 ? ?unocc ? 1.697932e-01 ? ?4.620344e+00 > ? ? ? ?Energy of MO: ? 1528 ? ?unocc ? 1.698576e-01 ? ?4.622097e+00 > ? ? ? ?Energy of MO: ? 1529 ? ?unocc ? 1.698867e-01 ? ?4.622889e+00 > ? ? ? ?Energy of MO: ? 1530 ? ?unocc ? 1.701726e-01 ? ?4.630668e+00 > ? ? ? ?Energy of MO: ? 1531 ? ?unocc ? 1.705096e-01 ? ?4.639841e+00 > ? ? ? ?Energy of MO: ? 1532 ? ?unocc ? 1.709381e-01 ? ?4.651499e+00 > ? ? ? ?Energy of MO: ? 1533 ? ?unocc ? 1.715290e-01 ? ?4.667579e+00 > ? ? ? ?Energy of MO: ? 1534 ? ?unocc ? 1.716313e-01 ? ?4.670364e+00 > ? ? ? ?Energy of MO: ? 1535 ? ?unocc ? 1.717587e-01 ? ?4.673830e+00 > ? ? ? ?Energy of MO: ? 1536 ? ?unocc ? 1.719011e-01 ? ?4.677703e+00 > ? ? ? ?Energy of MO: ? 1537 ? ?unocc ? 1.720525e-01 ? ?4.681824e+00 > ? ? ? ?Energy of MO: ? 1538 ? ?unocc ? 1.722075e-01 ? ?4.686043e+00 > ? ? ? ?Energy of MO: ? 1539 ? ?unocc ? 1.725870e-01 ? ?4.696370e+00 > ? ? ? ?Energy of MO: ? 1540 ? ?unocc ? 1.726708e-01 ? ?4.698650e+00 > ? ? ? ?Energy of MO: ? 1541 ? ?unocc ? 1.737862e-01 ? ?4.729000e+00 > ? ? ? ?Energy of MO: ? 1542 ? ?unocc ? 1.738722e-01 ? ?4.731341e+00 > ? ? ? ?Energy of MO: ? 1543 ? ?unocc ? 1.739958e-01 ? ?4.734704e+00 > ? ? ? ?Energy of MO: ? 1544 ? ?unocc ? 1.741865e-01 ? ?4.739895e+00 > ? ? ? ?Energy of MO: ? 1545 ? ?unocc ? 1.745646e-01 ? ?4.750183e+00 > ? ? ? ?Energy of MO: ? 1546 ? ?unocc ? 1.746468e-01 ? ?4.752419e+00 > ? ? ? ?Energy of MO: ? 1547 ? ?unocc ? 1.746951e-01 ? ?4.753734e+00 > ? ? ? ?Energy of MO: ? 1548 ? ?unocc ? 1.749341e-01 ? ?4.760238e+00 > ? ? ? ?Energy of MO: ? 1549 ? ?unocc ? 1.752176e-01 ? ?4.767952e+00 > ? ? ? ?Energy of MO: ? 1550 ? ?unocc ? 1.756499e-01 ? ?4.779715e+00 > ? ? ? ?Energy of MO: ? 1551 ? ?unocc ? 1.757921e-01 ? ?4.783585e+00 > ? ? ? ?Energy of MO: ? 1552 ? ?unocc ? 1.759102e-01 ? ?4.786797e+00 > ? ? ? ?Energy of MO: ? 1553 ? ?unocc ? 1.764504e-01 ? ?4.801499e+00 > ? ? ? ?Energy of MO: ? 1554 ? ?unocc ? 1.767664e-01 ? ?4.810097e+00 > ? ? ? ?Energy of MO: ? 1555 ? ?unocc ? 1.769022e-01 ? ?4.813793e+00 > ? ? ? ?Energy of MO: ? 1556 ? ?unocc ? 1.770849e-01 ? ?4.818764e+00 > ? ? ? ?Energy of MO: ? 1557 ? ?unocc ? 1.772285e-01 ? ?4.822672e+00 > ? ? ? ?Energy of MO: ? 1558 ? ?unocc ? 1.778144e-01 ? ?4.838615e+00 > ? ? ? ?Energy of MO: ? 1559 ? ?unocc ? 1.780384e-01 ? ?4.844711e+00 > ? ? ? ?Energy of MO: ? 1560 ? ?unocc ? 1.785815e-01 ? ?4.859488e+00 > ? ? ? ?Energy of MO: ? 1561 ? ?unocc ? 1.790092e-01 ? ?4.871128e+00 > ? ? ? ?Energy of MO: ? 1562 ? ?unocc ? 1.792068e-01 ? ?4.876504e+00 > ? ? ? ?Energy of MO: ? 1563 ? ?unocc ? 1.793098e-01 ? ?4.879307e+00 > ? ? ? ?Energy of MO: ? 1564 ? ?unocc ? 1.794926e-01 ? ?4.884280e+00 > ? ? ? ?Energy of MO: ? 1565 ? ?unocc ? 1.796887e-01 ? ?4.889619e+00 > ? ? ? ?Energy of MO: ? 1566 ? ?unocc ? 1.808209e-01 ? ?4.920425e+00 > ? ? ? ?Energy of MO: ? 1567 ? ?unocc ? 1.810321e-01 ? ?4.926173e+00 > ? ? ? ?Energy of MO: ? 1568 ? ?unocc ? 1.812918e-01 ? ?4.933240e+00 > ? ? ? ?Energy of MO: ? 1569 ? ?unocc ? 1.822253e-01 ? ?4.958643e+00 > ? ? ? ?Energy of MO: ? 1570 ? ?unocc ? 1.825775e-01 ? ?4.968228e+00 > ? ? ? ?Energy of MO: ? 1571 ? ?unocc ? 1.828253e-01 ? ?4.974970e+00 > ? ? ? ?Energy of MO: ? 1572 ? ?unocc ? 1.831656e-01 ? ?4.984229e+00 > ? ? ? ?Energy of MO: ? 1573 ? ?unocc ? 1.832327e-01 ? ?4.986054e+00 > ? ? ? ?Energy of MO: ? 1574 ? ?unocc ? 1.835745e-01 ? ?4.995356e+00 > ? ? ? ?Energy of MO: ? 1575 ? ?unocc ? 1.837586e-01 ? ?5.000365e+00 > ? ? ? ?Energy of MO: ? 1576 ? ?unocc ? 1.838364e-01 ? ?5.002483e+00 > ? ? ? ?Energy of MO: ? 1577 ? ?unocc ? 1.840034e-01 ? ?5.007028e+00 > ? ? ? ?Energy of MO: ? 1578 ? ?unocc ? 1.848213e-01 ? ?5.029284e+00 > ? ? ? ?Energy of MO: ? 1579 ? ?unocc ? 1.850147e-01 ? ?5.034547e+00 > ? ? ? ?Energy of MO: ? 1580 ? ?unocc ? 1.860862e-01 ? ?5.063705e+00 > ? ? ? ?Energy of MO: ? 1581 ? ?unocc ? 1.864089e-01 ? ?5.072484e+00 > ? ? ? ?Energy of MO: ? 1582 ? ?unocc ? 1.867633e-01 ? ?5.082129e+00 > ? ? ? ?Energy of MO: ? 1583 ? ?unocc ? 1.867868e-01 ? ?5.082769e+00 > ? ? ? ?Energy of MO: ? 1584 ? ?unocc ? 1.870031e-01 ? ?5.088653e+00 > ? ? ? ?Energy of MO: ? 1585 ? ?unocc ? 1.870779e-01 ? ?5.090688e+00 > ? ? ? ?Energy of MO: ? 1586 ? ?unocc ? 1.870995e-01 ? ?5.091276e+00 > ? ? ? ?Energy of MO: ? 1587 ? ?unocc ? 1.878202e-01 ? ?5.110890e+00 > ? ? ? ?Energy of MO: ? 1588 ? ?unocc ? 1.883441e-01 ? ?5.125145e+00 > ? ? ? ?Energy of MO: ? 1589 ? ?unocc ? 1.886655e-01 ? ?5.133889e+00 > ? ? ? ?Energy of MO: ? 1590 ? ?unocc ? 1.889360e-01 ? ?5.141251e+00 > ? ? ? ?Energy of MO: ? 1591 ? ?unocc ? 1.890722e-01 ? ?5.144959e+00 > ? ? ? ?Energy of MO: ? 1592 ? ?unocc ? 1.894820e-01 ? ?5.156108e+00 > ? ? ? ?Energy of MO: ? 1593 ? ?unocc ? 1.900220e-01 ? ?5.170804e+00 > ? ? ? ?Energy of MO: ? 1594 ? ?unocc ? 1.900886e-01 ? ?5.172615e+00 > ? ? ? ?Energy of MO: ? 1595 ? ?unocc ? 1.902452e-01 ? ?5.176876e+00 > ? ? ? ?Energy of MO: ? 1596 ? ?unocc ? 1.905922e-01 ? ?5.186319e+00 > ? ? ? ?Energy of MO: ? 1597 ? ?unocc ? 1.908397e-01 ? ?5.193053e+00 > ? ? ? ?Energy of MO: ? 1598 ? ?unocc ? 1.908726e-01 ? ?5.193949e+00 > ? ? ? ?Energy of MO: ? 1599 ? ?unocc ? 1.911379e-01 ? ?5.201168e+00 > ? ? ? ?Energy of MO: ? 1600 ? ?unocc ? 1.913934e-01 ? ?5.208122e+00 > ? ? ? ?Energy of MO: ? 1601 ? ?unocc ? 1.916290e-01 ? ?5.214533e+00 > ? ? ? ?Energy of MO: ? 1602 ? ?unocc ? 1.918049e-01 ? ?5.219319e+00 > ? ? ? ?Energy of MO: ? 1603 ? ?unocc ? 1.926743e-01 ? ?5.242975e+00 > ? ? ? ?Energy of MO: ? 1604 ? ?unocc ? 1.928174e-01 ? ?5.246870e+00 > ? ? ? ?Energy of MO: ? 1605 ? ?unocc ? 1.928340e-01 ? ?5.247323e+00 > ? ? ? ?Energy of MO: ? 1606 ? ?unocc ? 1.930658e-01 ? ?5.253631e+00 > ? ? ? ?Energy of MO: ? 1607 ? ?unocc ? 1.934458e-01 ? ?5.263971e+00 > ? ? ? ?Energy of MO: ? 1608 ? ?unocc ? 1.934781e-01 ? ?5.264850e+00 > ? ? ? ?Energy of MO: ? 1609 ? ?unocc ? 1.935476e-01 ? ?5.266739e+00 > ? ? ? ?Energy of MO: ? 1610 ? ?unocc ? 1.940534e-01 ? ?5.280505e+00 > ? ? ? ?Energy of MO: ? 1611 ? ?unocc ? 1.941738e-01 ? ?5.283780e+00 > ? ? ? ?Energy of MO: ? 1612 ? ?unocc ? 1.947917e-01 ? ?5.300593e+00 > ? ? ? ?Energy of MO: ? 1613 ? ?unocc ? 1.948115e-01 ? ?5.301132e+00 > ? ? ? ?Energy of MO: ? 1614 ? ?unocc ? 1.951724e-01 ? ?5.310953e+00 > ? ? ? ?Energy of MO: ? 1615 ? ?unocc ? 1.952364e-01 ? ?5.312696e+00 > ? ? ? ?Energy of MO: ? 1616 ? ?unocc ? 1.952531e-01 ? ?5.313151e+00 > ? ? ? ?Energy of MO: ? 1617 ? ?unocc ? 1.955428e-01 ? ?5.321034e+00 > ? ? ? ?Energy of MO: ? 1618 ? ?unocc ? 1.958051e-01 ? ?5.328171e+00 > ? ? ? ?Energy of MO: ? 1619 ? ?unocc ? 1.960850e-01 ? ?5.335788e+00 > ? ? ? ?Energy of MO: ? 1620 ? ?unocc ? 1.961215e-01 ? ?5.336781e+00 > ? ? ? ?Energy of MO: ? 1621 ? ?unocc ? 1.964585e-01 ? ?5.345951e+00 > ? ? ? ?Energy of MO: ? 1622 ? ?unocc ? 1.971660e-01 ? ?5.365203e+00 > ? ? ? ?Energy of MO: ? 1623 ? ?unocc ? 1.972880e-01 ? ?5.368523e+00 > ? ? ? ?Energy of MO: ? 1624 ? ?unocc ? 1.978332e-01 ? ?5.383358e+00 > ? ? ? ?Energy of MO: ? 1625 ? ?unocc ? 1.979065e-01 ? ?5.385354e+00 > ? ? ? ?Energy of MO: ? 1626 ? ?unocc ? 1.986581e-01 ? ?5.405805e+00 > ? ? ? ?Energy of MO: ? 1627 ? ?unocc ? 1.986892e-01 ? ?5.406652e+00 > ? ? ? ?Energy of MO: ? 1628 ? ?unocc ? 1.987354e-01 ? ?5.407909e+00 > ? ? ? ?Energy of MO: ? 1629 ? ?unocc ? 1.988742e-01 ? ?5.411686e+00 > ? ? ? ?Energy of MO: ? 1630 ? ?unocc ? 1.994500e-01 ? ?5.427355e+00 > ? ? ? ?Energy of MO: ? 1631 ? ?unocc ? 1.996019e-01 ? ?5.431488e+00 > ? ? ? ?Energy of MO: ? 1632 ? ?unocc ? 2.002474e-01 ? ?5.449053e+00 > ? ? ? ?Energy of MO: ? 1633 ? ?unocc ? 2.002559e-01 ? ?5.449285e+00 > ? ? ? ?Energy of MO: ? 1634 ? ?unocc ? 2.003544e-01 ? ?5.451965e+00 > ? ? ? ?Energy of MO: ? 1635 ? ?unocc ? 2.003963e-01 ? ?5.453106e+00 > ? ? ? ?Energy of MO: ? 1636 ? ?unocc ? 2.004777e-01 ? ?5.455320e+00 > ? ? ? ?Energy of MO: ? 1637 ? ?unocc ? 2.005500e-01 ? ?5.457286e+00 > ? ? ? ?Energy of MO: ? 1638 ? ?unocc ? 2.011673e-01 ? ?5.474086e+00 > ? ? ? ?Energy of MO: ? 1639 ? ?unocc ? 2.016862e-01 ? ?5.488205e+00 > ? ? ? ?Energy of MO: ? 1640 ? ?unocc ? 2.018662e-01 ? ?5.493103e+00 > ? ? ? ?Energy of MO: ? 1641 ? ?unocc ? 2.019857e-01 ? ?5.496354e+00 > ? ? ? ?Energy of MO: ? 1642 ? ?unocc ? 2.020546e-01 ? ?5.498228e+00 > ? ? ? ?Energy of MO: ? 1643 ? ?unocc ? 2.023066e-01 ? ?5.505087e+00 > ? ? ? ?Energy of MO: ? 1644 ? ?unocc ? 2.024164e-01 ? ?5.508074e+00 > ? ? ? ?Energy of MO: ? 1645 ? ?unocc ? 2.024587e-01 ? ?5.509226e+00 > ? ? ? ?Energy of MO: ? 1646 ? ?unocc ? 2.024862e-01 ? ?5.509975e+00 > ? ? ? ?Energy of MO: ? 1647 ? ?unocc ? 2.025782e-01 ? ?5.512477e+00 > ? ? ? ?Energy of MO: ? 1648 ? ?unocc ? 2.026393e-01 ? ?5.514140e+00 > ? ? ? ?Energy of MO: ? 1649 ? ?unocc ? 2.031181e-01 ? ?5.527169e+00 > ? ? ? ?Energy of MO: ? 1650 ? ?unocc ? 2.036863e-01 ? ?5.542630e+00 > ? ? ? ?Energy of MO: ? 1651 ? ?unocc ? 2.038039e-01 ? ?5.545830e+00 > ? ? ? ?Energy of MO: ? 1652 ? ?unocc ? 2.039114e-01 ? ?5.548756e+00 > ? ? ? ?Energy of MO: ? 1653 ? ?unocc ? 2.045606e-01 ? ?5.566423e+00 > ? ? ? ?Energy of MO: ? 1654 ? ?unocc ? 2.047291e-01 ? ?5.571007e+00 > ? ? ? ?Energy of MO: ? 1655 ? ?unocc ? 2.048679e-01 ? ?5.574783e+00 > ? ? ? ?Energy of MO: ? 1656 ? ?unocc ? 2.051022e-01 ? ?5.581159e+00 > ? ? ? ?Energy of MO: ? 1657 ? ?unocc ? 2.052324e-01 ? ?5.584703e+00 > ? ? ? ?Energy of MO: ? 1658 ? ?unocc ? 2.057760e-01 ? ?5.599495e+00 > ? ? ? ?Energy of MO: ? 1659 ? ?unocc ? 2.058490e-01 ? ?5.601481e+00 > ? ? ? ?Energy of MO: ? 1660 ? ?unocc ? 2.060252e-01 ? ?5.606276e+00 > ? ? ? ?Energy of MO: ? 1661 ? ?unocc ? 2.060906e-01 ? ?5.608055e+00 > ? ? ? ?Energy of MO: ? 1662 ? ?unocc ? 2.074803e-01 ? ?5.645871e+00 > ? ? ? ?Energy of MO: ? 1663 ? ?unocc ? 2.075134e-01 ? ?5.646772e+00 > ? ? ? ?Energy of MO: ? 1664 ? ?unocc ? 2.076872e-01 ? ?5.651502e+00 > ? ? ? ?Energy of MO: ? 1665 ? ?unocc ? 2.077742e-01 ? ?5.653869e+00 > ? ? ? ?Energy of MO: ? 1666 ? ?unocc ? 2.088134e-01 ? ?5.682147e+00 > ? ? ? ?Energy of MO: ? 1667 ? ?unocc ? 2.088512e-01 ? ?5.683176e+00 > ? ? ? ?Energy of MO: ? 1668 ? ?unocc ? 2.089833e-01 ? ?5.686770e+00 > ? ? ? ?Energy of MO: ? 1669 ? ?unocc ? 2.090417e-01 ? ?5.688359e+00 > ? ? ? ?Energy of MO: ? 1670 ? ?unocc ? 2.092396e-01 ? ?5.693745e+00 > ? ? ? ?Energy of MO: ? 1671 ? ?unocc ? 2.093243e-01 ? ?5.696050e+00 > ? ? ? ?Energy of MO: ? 1672 ? ?unocc ? 2.110581e-01 ? ?5.743230e+00 > ? ? ? ?Energy of MO: ? 1673 ? ?unocc ? 2.111109e-01 ? ?5.744665e+00 > ? ? ? ?Energy of MO: ? 1674 ? ?unocc ? 2.111504e-01 ? ?5.745741e+00 > ? ? ? ?Energy of MO: ? 1675 ? ?unocc ? 2.112325e-01 ? ?5.747976e+00 > ? ? ? ?Energy of MO: ? 1676 ? ?unocc ? 2.113886e-01 ? ?5.752222e+00 > ? ? ? ?Energy of MO: ? 1677 ? ?unocc ? 2.115018e-01 ? ?5.755303e+00 > ? ? ? ?Energy of MO: ? 1678 ? ?unocc ? 2.117351e-01 ? ?5.761652e+00 > ? ? ? ?Energy of MO: ? 1679 ? ?unocc ? 2.118998e-01 ? ?5.766133e+00 > ? ? ? ?Energy of MO: ? 1680 ? ?unocc ? 2.125500e-01 ? ?5.783827e+00 > ? ? ? ?Energy of MO: ? 1681 ? ?unocc ? 2.125937e-01 ? ?5.785016e+00 > ? ? ? ?Energy of MO: ? 1682 ? ?unocc ? 2.135007e-01 ? ?5.809697e+00 > ? ? ? ?Energy of MO: ? 1683 ? ?unocc ? 2.135207e-01 ? ?5.810241e+00 > ? ? ? ?Energy of MO: ? 1684 ? ?unocc ? 2.143787e-01 ? ?5.833589e+00 > ? ? ? ?Energy of MO: ? 1685 ? ?unocc ? 2.144443e-01 ? ?5.835372e+00 > ? ? ? ?Energy of MO: ? 1686 ? ?unocc ? 2.155197e-01 ? ?5.864636e+00 > ? ? ? ?Energy of MO: ? 1687 ? ?unocc ? 2.155317e-01 ? ?5.864963e+00 > ? ? ? ?Energy of MO: ? 1688 ? ?unocc ? 2.157203e-01 ? ?5.870095e+00 > ? ? ? ?Energy of MO: ? 1689 ? ?unocc ? 2.157524e-01 ? ?5.870969e+00 > ? ? ? ?Energy of MO: ? 1690 ? ?unocc ? 2.158687e-01 ? ?5.874134e+00 > ? ? ? ?Energy of MO: ? 1691 ? ?unocc ? 2.158975e-01 ? ?5.874916e+00 > ? ? ? ?Energy of MO: ? 1692 ? ?unocc ? 2.169114e-01 ? ?5.902506e+00 > ? ? ? ?Energy of MO: ? 1693 ? ?unocc ? 2.169941e-01 ? ?5.904757e+00 > ? ? ? ?Energy of MO: ? 1694 ? ?unocc ? 2.182410e-01 ? ?5.938689e+00 > ? ? ? ?Energy of MO: ? 1695 ? ?unocc ? 2.183246e-01 ? ?5.940963e+00 > ? ? ? ?Energy of MO: ? 1696 ? ?unocc ? 2.186737e-01 ? ?5.950461e+00 > ? ? ? ?Energy of MO: ? 1697 ? ?unocc ? 2.188295e-01 ? ?5.954701e+00 > ? ? ? ?Energy of MO: ? 1698 ? ?unocc ? 2.200568e-01 ? ?5.988099e+00 > ? ? ? ?Energy of MO: ? 1699 ? ?unocc ? 2.201404e-01 ? ?5.990373e+00 > ? ? ? ?Energy of MO: ? 1700 ? ?unocc ? 2.206432e-01 ? ?6.004054e+00 > ? ? ? ?Energy of MO: ? 1701 ? ?unocc ? 2.207142e-01 ? ?6.005987e+00 > ? ? ? ?Energy of MO: ? 1702 ? ?unocc ? 2.208294e-01 ? ?6.009122e+00 > ? ? ? ?Energy of MO: ? 1703 ? ?unocc ? 2.209164e-01 ? ?6.011489e+00 > ? ? ? ?Energy of MO: ? 1704 ? ?unocc ? 2.223409e-01 ? ?6.050253e+00 > ? ? ? ?Energy of MO: ? 1705 ? ?unocc ? 2.224282e-01 ? ?6.052626e+00 > ? ? ? ?Energy of MO: ? 1706 ? ?unocc ? 2.224411e-01 ? ?6.052977e+00 > ? ? ? ?Energy of MO: ? 1707 ? ?unocc ? 2.225141e-01 ? ?6.054967e+00 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Electronic energy(SCF): -1.862981e+03 ? -5.069469e+04 > ? ? ? ?Note that this electronic energy includs core-repulsions and vdW correction. > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Core repulsion energy: ?7.422440e+04 ? ?2.019765e+06 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Empirical van der Waals correction: ? ? -1.089750e+00 ? -2.965384e+01 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ?magnitude[a.u.] ?| ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Total Dipole moment(SCF): ? ? ? 2.253283e+02 ? ?1.039456e+00 ? ?-3.003114e-02 ? 2.253307e+02 ? ? ? ? ? ?5.727276e+02 ? ?2.642034e+00 ? ?-7.633157e-02 ? 5.727337e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Electronic Dipole moment(SCF): ?4.276415e+02 ? ?2.364373e+00 ? ?-3.048451e-02 ? 4.276481e+02 ? ? ? ? ? ?1.086957e+03 ? ?6.009638e+00 ? ?-7.748391e-02 ? 1.086973e+03 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Core Dipole moment: ? ? ? ? ? ? -2.023132e+02 ? -1.324917e+00 ? 4.533672e-04 ? ?2.023175e+02 ? ? ? ? ? ?-5.142289e+02 ? -3.367604e+00 ? 1.152345e-03 ? ?5.142400e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > ? ? ? ?Mulliken charge: ? ? ? ?0 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.049202e-02 > ? ? ? ?Mulliken charge: ? ? ? ?1 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.953602e-02 > ? ? ? ?Mulliken charge: ? ? ? ?2 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.337382e-02 > ? ? ? ?Mulliken charge: ? ? ? ?3 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.492491e-02 > ? ? ? ?Mulliken charge: ? ? ? ?4 ? ? ? C ? ? ? 4.000000e+00 ? ?-2.983112e-03 > ? ? ? ?Mulliken charge: ? ? ? ?5 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.343159e-02 > ? ? ? ?Mulliken charge: ? ? ? ?6 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.949653e-02 > ? ? ? ?Mulliken charge: ? ? ? ?7 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.344983e-02 > ? ? ? ?Mulliken charge: ? ? ? ?8 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.346182e-02 > ? ? ? ?Mulliken charge: ? ? ? ?9 ? ? ? C ? ? ? 4.000000e+00 ? ?-5.502119e-03 > ? ? ? ?Mulliken charge: ? ? ? ?10 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.325904e-02 > ? ? ? ?Mulliken charge: ? ? ? ?11 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.698170e-03 > ? ? ? ?Mulliken charge: ? ? ? ?12 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.045758e-03 > ? ? ? ?Mulliken charge: ? ? ? ?13 ? ? ?C ? ? ? 4.000000e+00 ? ?1.884913e-04 > ? ? ? ?Mulliken charge: ? ? ? ?14 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.874364e-03 > ? ? ? ?Mulliken charge: ? ? ? ?15 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.987861e-02 > ? ? ? ?Mulliken charge: ? ? ? ?16 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.337343e-02 > ? ? ? ?Mulliken charge: ? ? ? ?17 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.299210e-02 > ? ? ? ?Mulliken charge: ? ? ? ?18 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.083873e-03 > ? ? ? ?Mulliken charge: ? ? ? ?19 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.269623e-02 > ? ? ? ?Mulliken charge: ? ? ? ?20 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.650280e-03 > ? ? ? ?Mulliken charge: ? ? ? ?21 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.289921e-03 > ? ? ? ?Mulliken charge: ? ? ? ?22 ? ? ?C ? ? ? 4.000000e+00 ? ?3.984634e-04 > ? ? ? ?Mulliken charge: ? ? ? ?23 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.255950e-03 > ? ? ? ?Mulliken charge: ? ? ? ?24 ? ? ?C ? ? ? 4.000000e+00 ? ?5.344039e-03 > ? ? ? ?Mulliken charge: ? ? ? ?25 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.894459e-03 > ? ? ? ?Mulliken charge: ? ? ? ?26 ? ? ?C ? ? ? 4.000000e+00 ? ?2.811072e-03 > ? ? ? ?Mulliken charge: ? ? ? ?27 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.842234e-03 > ? ? ? ?Mulliken charge: ? ? ? ?28 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.242876e-02 > ? ? ? ?Mulliken charge: ? ? ? ?29 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.220489e-02 > ? ? ? ?Mulliken charge: ? ? ? ?30 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.419989e-02 > ? ? ? ?Mulliken charge: ? ? ? ?31 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.645752e-03 > ? ? ? ?Mulliken charge: ? ? ? ?32 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.417085e-02 > ? ? ? ?Mulliken charge: ? ? ? ?33 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.047094e-03 > ? ? ? ?Mulliken charge: ? ? ? ?34 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.707687e-03 > ? ? ? ?Mulliken charge: ? ? ? ?35 ? ? ?C ? ? ? 4.000000e+00 ? ?1.087303e-04 > ? ? ? ?Mulliken charge: ? ? ? ?36 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.939681e-03 > ? ? ? ?Mulliken charge: ? ? ? ?37 ? ? ?C ? ? ? 4.000000e+00 ? ?4.600780e-03 > ? ? ? ?Mulliken charge: ? ? ? ?38 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.862596e-03 > ? ? ? ?Mulliken charge: ? ? ? ?39 ? ? ?C ? ? ? 4.000000e+00 ? ?1.625064e-03 > ? ? ? ?Mulliken charge: ? ? ? ?40 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.413717e-03 > ? ? ? ?Mulliken charge: ? ? ? ?41 ? ? ?C ? ? ? 4.000000e+00 ? ?8.730413e-04 > ? ? ? ?Mulliken charge: ? ? ? ?42 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.127154e-03 > ? ? ? ?Mulliken charge: ? ? ? ?43 ? ? ?C ? ? ? 4.000000e+00 ? ?2.813672e-03 > ? ? ? ?Mulliken charge: ? ? ? ?44 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.688302e-03 > ? ? ? ?Mulliken charge: ? ? ? ?45 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.564507e-02 > ? ? ? ?Mulliken charge: ? ? ? ?46 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.487798e-02 > ? ? ? ?Mulliken charge: ? ? ? ?47 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.242748e-02 > ? ? ? ?Mulliken charge: ? ? ? ?48 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.735262e-03 > ? ? ? ?Mulliken charge: ? ? ? ?49 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.431629e-02 > ? ? ? ?Mulliken charge: ? ? ? ?50 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.953851e-03 > ? ? ? ?Mulliken charge: ? ? ? ?51 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.962635e-03 > ? ? ? ?Mulliken charge: ? ? ? ?52 ? ? ?C ? ? ? 4.000000e+00 ? ?1.552254e-04 > ? ? ? ?Mulliken charge: ? ? ? ?53 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.121632e-03 > ? ? ? ?Mulliken charge: ? ? ? ?54 ? ? ?C ? ? ? 4.000000e+00 ? ?6.556648e-03 > ? ? ? ?Mulliken charge: ? ? ? ?55 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.388530e-03 > ? ? ? ?Mulliken charge: ? ? ? ?56 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.783768e-04 > ? ? ? ?Mulliken charge: ? ? ? ?57 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.742646e-03 > ? ? ? ?Mulliken charge: ? ? ? ?58 ? ? ?C ? ? ? 4.000000e+00 ? ?5.992117e-04 > ? ? ? ?Mulliken charge: ? ? ? ?59 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.946381e-03 > ? ? ? ?Mulliken charge: ? ? ? ?60 ? ? ?C ? ? ? 4.000000e+00 ? ?2.610474e-03 > ? ? ? ?Mulliken charge: ? ? ? ?61 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.916393e-03 > ? ? ? ?Mulliken charge: ? ? ? ?62 ? ? ?C ? ? ? 4.000000e+00 ? ?1.974913e-03 > ? ? ? ?Mulliken charge: ? ? ? ?63 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.228762e-03 > ? ? ? ?Mulliken charge: ? ? ? ?64 ? ? ?C ? ? ? 4.000000e+00 ? ?9.022188e-04 > ? ? ? ?Mulliken charge: ? ? ? ?65 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.544712e-03 > ? ? ? ?Mulliken charge: ? ? ? ?66 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.042598e-03 > ? ? ? ?Mulliken charge: ? ? ? ?67 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.083734e-03 > ? ? ? ?Mulliken charge: ? ? ? ?68 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.042564e-03 > ? ? ? ?Mulliken charge: ? ? ? ?69 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.346599e-03 > ? ? ? ?Mulliken charge: ? ? ? ?70 ? ? ?C ? ? ? 4.000000e+00 ? ?3.514304e-03 > ? ? ? ?Mulliken charge: ? ? ? ?71 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.175587e-03 > ? ? ? ?Mulliken charge: ? ? ? ?72 ? ? ?C ? ? ? 4.000000e+00 ? ?4.485336e-03 > ? ? ? ?Mulliken charge: ? ? ? ?73 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.109730e-03 > ? ? ? ?Mulliken charge: ? ? ? ?74 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.019785e-03 > ? ? ? ?Mulliken charge: ? ? ? ?75 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.240182e-03 > ? ? ? ?Mulliken charge: ? ? ? ?76 ? ? ?C ? ? ? 4.000000e+00 ? ?7.021299e-03 > ? ? ? ?Mulliken charge: ? ? ? ?77 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.523344e-03 > ? ? ? ?Mulliken charge: ? ? ? ?78 ? ? ?C ? ? ? 4.000000e+00 ? ?7.304134e-04 > ? ? ? ?Mulliken charge: ? ? ? ?79 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.095330e-03 > ? ? ? ?Mulliken charge: ? ? ? ?80 ? ? ?C ? ? ? 4.000000e+00 ? ?9.181883e-04 > ? ? ? ?Mulliken charge: ? ? ? ?81 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.458771e-03 > ? ? ? ?Mulliken charge: ? ? ? ?82 ? ? ?C ? ? ? 4.000000e+00 ? ?3.740781e-04 > ? ? ? ?Mulliken charge: ? ? ? ?83 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.516676e-03 > ? ? ? ?Mulliken charge: ? ? ? ?84 ? ? ?C ? ? ? 4.000000e+00 ? ?1.362477e-03 > ? ? ? ?Mulliken charge: ? ? ? ?85 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.863510e-03 > ? ? ? ?Mulliken charge: ? ? ? ?86 ? ? ?C ? ? ? 4.000000e+00 ? ?1.368098e-03 > ? ? ? ?Mulliken charge: ? ? ? ?87 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.899062e-03 > ? ? ? ?Mulliken charge: ? ? ? ?88 ? ? ?C ? ? ? 4.000000e+00 ? ?4.954404e-03 > ? ? ? ?Mulliken charge: ? ? ? ?89 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.781004e-03 > ? ? ? ?Mulliken charge: ? ? ? ?90 ? ? ?C ? ? ? 4.000000e+00 ? ?4.397915e-03 > ? ? ? ?Mulliken charge: ? ? ? ?91 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.106774e-03 > ? ? ? ?Mulliken charge: ? ? ? ?92 ? ? ?C ? ? ? 4.000000e+00 ? ?8.559406e-04 > ? ? ? ?Mulliken charge: ? ? ? ?93 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.720929e-03 > ? ? ? ?Mulliken charge: ? ? ? ?94 ? ? ?C ? ? ? 4.000000e+00 ? ?1.350648e-03 > ? ? ? ?Mulliken charge: ? ? ? ?95 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.460140e-03 > ? ? ? ?Mulliken charge: ? ? ? ?96 ? ? ?C ? ? ? 4.000000e+00 ? ?3.968101e-03 > ? ? ? ?Mulliken charge: ? ? ? ?97 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.060374e-03 > ? ? ? ?Mulliken charge: ? ? ? ?98 ? ? ?C ? ? ? 4.000000e+00 ? ?3.812259e-03 > ? ? ? ?Mulliken charge: ? ? ? ?99 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.594050e-03 > ? ? ? ?Mulliken charge: ? ? ? ?100 ? ? C ? ? ? 4.000000e+00 ? ?2.921536e-03 > ? ? ? ?Mulliken charge: ? ? ? ?101 ? ? C ? ? ? 4.000000e+00 ? ?3.255283e-03 > ? ? ? ?Mulliken charge: ? ? ? ?102 ? ? C ? ? ? 4.000000e+00 ? ?-1.538675e-03 > ? ? ? ?Mulliken charge: ? ? ? ?103 ? ? C ? ? ? 4.000000e+00 ? ?-3.331364e-03 > ? ? ? ?Mulliken charge: ? ? ? ?104 ? ? C ? ? ? 4.000000e+00 ? ?5.526135e-04 > ? ? ? ?Mulliken charge: ? ? ? ?105 ? ? C ? ? ? 4.000000e+00 ? ?-2.388364e-03 > ? ? ? ?Mulliken charge: ? ? ? ?106 ? ? C ? ? ? 4.000000e+00 ? ?1.553855e-04 > ? ? ? ?Mulliken charge: ? ? ? ?107 ? ? C ? ? ? 4.000000e+00 ? ?-1.776673e-03 > ? ? ? ?Mulliken charge: ? ? ? ?108 ? ? C ? ? ? 4.000000e+00 ? ?4.029771e-04 > ? ? ? ?Mulliken charge: ? ? ? ?109 ? ? C ? ? ? 4.000000e+00 ? ?-1.133517e-03 > ? ? ? ?Mulliken charge: ? ? ? ?110 ? ? C ? ? ? 4.000000e+00 ? ?1.028664e-03 > ? ? ? ?Mulliken charge: ? ? ? ?111 ? ? C ? ? ? 4.000000e+00 ? ?-3.516200e-03 > ? ? ? ?Mulliken charge: ? ? ? ?112 ? ? C ? ? ? 4.000000e+00 ? ?2.594885e-03 > ? ? ? ?Mulliken charge: ? ? ? ?113 ? ? C ? ? ? 4.000000e+00 ? ?-2.608996e-03 > ? ? ? ?Mulliken charge: ? ? ? ?114 ? ? C ? ? ? 4.000000e+00 ? ?2.435555e-03 > ? ? ? ?Mulliken charge: ? ? ? ?115 ? ? C ? ? ? 4.000000e+00 ? ?-3.031654e-03 > ? ? ? ?Mulliken charge: ? ? ? ?116 ? ? C ? ? ? 4.000000e+00 ? ?2.121385e-04 > ? ? ? ?Mulliken charge: ? ? ? ?117 ? ? C ? ? ? 4.000000e+00 ? ?-4.588854e-03 > ? ? ? ?Mulliken charge: ? ? ? ?118 ? ? C ? ? ? 4.000000e+00 ? ?3.042023e-04 > ? ? ? ?Mulliken charge: ? ? ? ?119 ? ? C ? ? ? 4.000000e+00 ? ?-1.038098e-03 > ? ? ? ?Mulliken charge: ? ? ? ?120 ? ? C ? ? ? 4.000000e+00 ? ?8.589985e-03 > ? ? ? ?Mulliken charge: ? ? ? ?121 ? ? C ? ? ? 4.000000e+00 ? ?-2.954254e-03 > ? ? ? ?Mulliken charge: ? ? ? ?122 ? ? C ? ? ? 4.000000e+00 ? ?2.591245e-03 > ? ? ? ?Mulliken charge: ? ? ? ?123 ? ? C ? ? ? 4.000000e+00 ? ?-6.911599e-04 > ? ? ? ?Mulliken charge: ? ? ? ?124 ? ? C ? ? ? 4.000000e+00 ? ?-1.062123e-03 > ? ? ? ?Mulliken charge: ? ? ? ?125 ? ? C ? ? ? 4.000000e+00 ? ?1.187669e-03 > ? ? ? ?Mulliken charge: ? ? ? ?126 ? ? C ? ? ? 4.000000e+00 ? ?2.820639e-04 > ? ? ? ?Mulliken charge: ? ? ? ?127 ? ? C ? ? ? 4.000000e+00 ? ?-2.128052e-03 > ? ? ? ?Mulliken charge: ? ? ? ?128 ? ? C ? ? ? 4.000000e+00 ? ?-6.683987e-04 > ? ? ? ?Mulliken charge: ? ? ? ?129 ? ? C ? ? ? 4.000000e+00 ? ?-1.290341e-03 > ? ? ? ?Mulliken charge: ? ? ? ?130 ? ? C ? ? ? 4.000000e+00 ? ?-2.217295e-04 > ? ? ? ?Mulliken charge: ? ? ? ?131 ? ? C ? ? ? 4.000000e+00 ? ?-7.608093e-04 > ? ? ? ?Mulliken charge: ? ? ? ?132 ? ? C ? ? ? 4.000000e+00 ? ?2.399218e-03 > ? ? ? ?Mulliken charge: ? ? ? ?133 ? ? C ? ? ? 4.000000e+00 ? ?-3.227298e-03 > ? ? ? ?Mulliken charge: ? ? ? ?134 ? ? C ? ? ? 4.000000e+00 ? ?9.301196e-04 > ? ? ? ?Mulliken charge: ? ? ? ?135 ? ? C ? ? ? 4.000000e+00 ? ?-2.716082e-03 > ? ? ? ?Mulliken charge: ? ? ? ?136 ? ? C ? ? ? 4.000000e+00 ? ?1.058966e-03 > ? ? ? ?Mulliken charge: ? ? ? ?137 ? ? C ? ? ? 4.000000e+00 ? ?-1.986431e-03 > ? ? ? ?Mulliken charge: ? ? ? ?138 ? ? C ? ? ? 4.000000e+00 ? ?1.155813e-03 > ? ? ? ?Mulliken charge: ? ? ? ?139 ? ? C ? ? ? 4.000000e+00 ? ?-2.437773e-03 > ? ? ? ?Mulliken charge: ? ? ? ?140 ? ? C ? ? ? 4.000000e+00 ? ?3.522717e-04 > ? ? ? ?Mulliken charge: ? ? ? ?141 ? ? C ? ? ? 4.000000e+00 ? ?-3.044536e-03 > ? ? ? ?Mulliken charge: ? ? ? ?142 ? ? C ? ? ? 4.000000e+00 ? ?3.099370e-04 > ? ? ? ?Mulliken charge: ? ? ? ?143 ? ? C ? ? ? 4.000000e+00 ? ?-3.139576e-03 > ? ? ? ?Mulliken charge: ? ? ? ?144 ? ? C ? ? ? 4.000000e+00 ? ?3.278370e-03 > ? ? ? ?Mulliken charge: ? ? ? ?145 ? ? C ? ? ? 4.000000e+00 ? ?3.545777e-03 > ? ? ? ?Mulliken charge: ? ? ? ?146 ? ? C ? ? ? 4.000000e+00 ? ?6.282347e-04 > ? ? ? ?Mulliken charge: ? ? ? ?147 ? ? C ? ? ? 4.000000e+00 ? ?4.029934e-03 > ? ? ? ?Mulliken charge: ? ? ? ?148 ? ? C ? ? ? 4.000000e+00 ? ?-1.197047e-03 > ? ? ? ?Mulliken charge: ? ? ? ?149 ? ? C ? ? ? 4.000000e+00 ? ?-7.014286e-04 > ? ? ? ?Mulliken charge: ? ? ? ?150 ? ? C ? ? ? 4.000000e+00 ? ?-1.772315e-03 > ? ? ? ?Mulliken charge: ? ? ? ?151 ? ? C ? ? ? 4.000000e+00 ? ?-1.089571e-03 > ? ? ? ?Mulliken charge: ? ? ? ?152 ? ? C ? ? ? 4.000000e+00 ? ?-1.235190e-03 > ? ? ? ?Mulliken charge: ? ? ? ?153 ? ? C ? ? ? 4.000000e+00 ? ?-9.588994e-04 > ? ? ? ?Mulliken charge: ? ? ? ?154 ? ? C ? ? ? 4.000000e+00 ? ?1.397160e-03 > ? ? ? ?Mulliken charge: ? ? ? ?155 ? ? C ? ? ? 4.000000e+00 ? ?-1.809083e-03 > ? ? ? ?Mulliken charge: ? ? ? ?156 ? ? C ? ? ? 4.000000e+00 ? ?1.446511e-03 > ? ? ? ?Mulliken charge: ? ? ? ?157 ? ? C ? ? ? 4.000000e+00 ? ?-1.850146e-03 > ? ? ? ?Mulliken charge: ? ? ? ?158 ? ? C ? ? ? 4.000000e+00 ? ?6.411311e-04 > ? ? ? ?Mulliken charge: ? ? ? ?159 ? ? C ? ? ? 4.000000e+00 ? ?-1.984311e-03 > ? ? ? ?Mulliken charge: ? ? ? ?160 ? ? C ? ? ? 4.000000e+00 ? ?4.479440e-04 > ? ? ? ?Mulliken charge: ? ? ? ?161 ? ? C ? ? ? 4.000000e+00 ? ?-1.606842e-03 > ? ? ? ?Mulliken charge: ? ? ? ?162 ? ? C ? ? ? 4.000000e+00 ? ?4.399285e-04 > ? ? ? ?Mulliken charge: ? ? ? ?163 ? ? C ? ? ? 4.000000e+00 ? ?-1.409513e-03 > ? ? ? ?Mulliken charge: ? ? ? ?164 ? ? C ? ? ? 4.000000e+00 ? ?-1.552456e-03 > ? ? ? ?Mulliken charge: ? ? ? ?165 ? ? C ? ? ? 4.000000e+00 ? ?-1.594308e-03 > ? ? ? ?Mulliken charge: ? ? ? ?166 ? ? C ? ? ? 4.000000e+00 ? ?1.921652e-03 > ? ? ? ?Mulliken charge: ? ? ? ?167 ? ? C ? ? ? 4.000000e+00 ? ?-1.857973e-03 > ? ? ? ?Mulliken charge: ? ? ? ?168 ? ? C ? ? ? 4.000000e+00 ? ?-6.486136e-04 > ? ? ? ?Mulliken charge: ? ? ? ?169 ? ? C ? ? ? 4.000000e+00 ? ?2.369124e-03 > ? ? ? ?Mulliken charge: ? ? ? ?170 ? ? C ? ? ? 4.000000e+00 ? ?-1.378126e-03 > ? ? ? ?Mulliken charge: ? ? ? ?171 ? ? C ? ? ? 4.000000e+00 ? ?2.800291e-03 > ? ? ? ?Mulliken charge: ? ? ? ?172 ? ? C ? ? ? 4.000000e+00 ? ?3.081445e-03 > ? ? ? ?Mulliken charge: ? ? ? ?173 ? ? C ? ? ? 4.000000e+00 ? ?-7.033463e-04 > ? ? ? ?Mulliken charge: ? ? ? ?174 ? ? C ? ? ? 4.000000e+00 ? ?-2.656633e-03 > ? ? ? ?Mulliken charge: ? ? ? ?175 ? ? C ? ? ? 4.000000e+00 ? ?-3.069556e-04 > ? ? ? ?Mulliken charge: ? ? ? ?176 ? ? C ? ? ? 4.000000e+00 ? ?5.856851e-04 > ? ? ? ?Mulliken charge: ? ? ? ?177 ? ? C ? ? ? 4.000000e+00 ? ?-1.710144e-03 > ? ? ? ?Mulliken charge: ? ? ? ?178 ? ? C ? ? ? 4.000000e+00 ? ?4.629496e-04 > ? ? ? ?Mulliken charge: ? ? ? ?179 ? ? C ? ? ? 4.000000e+00 ? ?-1.222278e-03 > ? ? ? ?Mulliken charge: ? ? ? ?180 ? ? C ? ? ? 4.000000e+00 ? ?4.569509e-04 > ? ? ? ?Mulliken charge: ? ? ? ?181 ? ? C ? ? ? 4.000000e+00 ? ?-9.413653e-04 > ? ? ? ?Mulliken charge: ? ? ? ?182 ? ? C ? ? ? 4.000000e+00 ? ?6.666451e-05 > ? ? ? ?Mulliken charge: ? ? ? ?183 ? ? C ? ? ? 4.000000e+00 ? ?-9.701505e-04 > ? ? ? ?Mulliken charge: ? ? ? ?184 ? ? C ? ? ? 4.000000e+00 ? ?-3.688716e-04 > ? ? ? ?Mulliken charge: ? ? ? ?185 ? ? C ? ? ? 4.000000e+00 ? ?-7.985335e-04 > ? ? ? ?Mulliken charge: ? ? ? ?186 ? ? C ? ? ? 4.000000e+00 ? ?-7.752889e-04 > ? ? ? ?Mulliken charge: ? ? ? ?187 ? ? C ? ? ? 4.000000e+00 ? ?-5.981851e-04 > ? ? ? ?Mulliken charge: ? ? ? ?188 ? ? C ? ? ? 4.000000e+00 ? ?-1.977227e-03 > ? ? ? ?Mulliken charge: ? ? ? ?189 ? ? C ? ? ? 4.000000e+00 ? ?-2.249002e-03 > ? ? ? ?Mulliken charge: ? ? ? ?190 ? ? C ? ? ? 4.000000e+00 ? ?-2.142048e-05 > ? ? ? ?Mulliken charge: ? ? ? ?191 ? ? C ? ? ? 4.000000e+00 ? ?5.008965e-03 > ? ? ? ?Mulliken charge: ? ? ? ?192 ? ? C ? ? ? 4.000000e+00 ? ?-4.431797e-04 > ? ? ? ?Mulliken charge: ? ? ? ?193 ? ? C ? ? ? 4.000000e+00 ? ?7.385075e-04 > ? ? ? ?Mulliken charge: ? ? ? ?194 ? ? C ? ? ? 4.000000e+00 ? ?1.000766e-03 > ? ? ? ?Mulliken charge: ? ? ? ?195 ? ? C ? ? ? 4.000000e+00 ? ?-4.322677e-04 > ? ? ? ?Mulliken charge: ? ? ? ?196 ? ? C ? ? ? 4.000000e+00 ? ?-2.305298e-03 > ? ? ? ?Mulliken charge: ? ? ? ?197 ? ? C ? ? ? 4.000000e+00 ? ?4.489227e-03 > ? ? ? ?Mulliken charge: ? ? ? ?198 ? ? C ? ? ? 4.000000e+00 ? ?1.427234e-04 > ? ? ? ?Mulliken charge: ? ? ? ?199 ? ? C ? ? ? 4.000000e+00 ? ?3.968478e-03 > ? ? ? ?Mulliken charge: ? ? ? ?200 ? ? C ? ? ? 4.000000e+00 ? ?-1.730754e-03 > ? ? ? ?Mulliken charge: ? ? ? ?201 ? ? C ? ? ? 4.000000e+00 ? ?-1.323310e-02 > ? ? ? ?Mulliken charge: ? ? ? ?202 ? ? C ? ? ? 4.000000e+00 ? ?3.757052e-04 > ? ? ? ?Mulliken charge: ? ? ? ?203 ? ? C ? ? ? 4.000000e+00 ? ?-8.874094e-04 > ? ? ? ?Mulliken charge: ? ? ? ?204 ? ? C ? ? ? 4.000000e+00 ? ?3.131521e-06 > ? ? ? ?Mulliken charge: ? ? ? ?205 ? ? C ? ? ? 4.000000e+00 ? ?-7.801030e-04 > ? ? ? ?Mulliken charge: ? ? ? ?206 ? ? C ? ? ? 4.000000e+00 ? ?-2.390961e-04 > ? ? ? ?Mulliken charge: ? ? ? ?207 ? ? C ? ? ? 4.000000e+00 ? ?-5.630587e-04 > ? ? ? ?Mulliken charge: ? ? ? ?208 ? ? C ? ? ? 4.000000e+00 ? ?-4.475292e-04 > ? ? ? ?Mulliken charge: ? ? ? ?209 ? ? C ? ? ? 4.000000e+00 ? ?-2.367803e-04 > ? ? ? ?Mulliken charge: ? ? ? ?210 ? ? C ? ? ? 4.000000e+00 ? ?-7.539287e-04 > ? ? ? ?Mulliken charge: ? ? ? ?211 ? ? C ? ? ? 4.000000e+00 ? ?7.426104e-06 > ? ? ? ?Mulliken charge: ? ? ? ?212 ? ? C ? ? ? 4.000000e+00 ? ?-1.157329e-03 > ? ? ? ?Mulliken charge: ? ? ? ?213 ? ? C ? ? ? 4.000000e+00 ? ?3.416813e-04 > ? ? ? ?Mulliken charge: ? ? ? ?214 ? ? C ? ? ? 4.000000e+00 ? ?-2.134371e-03 > ? ? ? ?Mulliken charge: ? ? ? ?215 ? ? C ? ? ? 4.000000e+00 ? ?-3.582641e-04 > ? ? ? ?Mulliken charge: ? ? ? ?216 ? ? C ? ? ? 4.000000e+00 ? ?-2.134202e-03 > ? ? ? ?Mulliken charge: ? ? ? ?217 ? ? C ? ? ? 4.000000e+00 ? ?-1.246905e-03 > ? ? ? ?Mulliken charge: ? ? ? ?218 ? ? C ? ? ? 4.000000e+00 ? ?-2.158215e-03 > ? ? ? ?Mulliken charge: ? ? ? ?219 ? ? C ? ? ? 4.000000e+00 ? ?2.621707e-03 > ? ? ? ?Mulliken charge: ? ? ? ?220 ? ? C ? ? ? 4.000000e+00 ? ?2.912995e-03 > ? ? ? ?Mulliken charge: ? ? ? ?221 ? ? C ? ? ? 4.000000e+00 ? ?7.000884e-04 > ? ? ? ?Mulliken charge: ? ? ? ?222 ? ? C ? ? ? 4.000000e+00 ? ?-1.175393e-03 > ? ? ? ?Mulliken charge: ? ? ? ?223 ? ? C ? ? ? 4.000000e+00 ? ?2.097047e-03 > ? ? ? ?Mulliken charge: ? ? ? ?224 ? ? C ? ? ? 4.000000e+00 ? ?-4.433597e-03 > ? ? ? ?Mulliken charge: ? ? ? ?225 ? ? C ? ? ? 4.000000e+00 ? ?-1.431549e-03 > ? ? ? ?Mulliken charge: ? ? ? ?226 ? ? C ? ? ? 4.000000e+00 ? ?-3.116563e-03 > ? ? ? ?Mulliken charge: ? ? ? ?227 ? ? C ? ? ? 4.000000e+00 ? ?3.740129e-03 > ? ? ? ?Mulliken charge: ? ? ? ?228 ? ? C ? ? ? 4.000000e+00 ? ?-6.444252e-03 > ? ? ? ?Mulliken charge: ? ? ? ?229 ? ? C ? ? ? 4.000000e+00 ? ?-5.673500e-03 > ? ? ? ?Mulliken charge: ? ? ? ?230 ? ? C ? ? ? 4.000000e+00 ? ?-3.544758e-02 > ? ? ? ?Mulliken charge: ? ? ? ?231 ? ? C ? ? ? 4.000000e+00 ? ?-3.558876e-04 > ? ? ? ?Mulliken charge: ? ? ? ?232 ? ? C ? ? ? 4.000000e+00 ? ?-4.624028e-04 > ? ? ? ?Mulliken charge: ? ? ? ?233 ? ? C ? ? ? 4.000000e+00 ? ?-6.136078e-04 > ? ? ? ?Mulliken charge: ? ? ? ?234 ? ? C ? ? ? 4.000000e+00 ? ?-2.199054e-04 > ? ? ? ?Mulliken charge: ? ? ? ?235 ? ? C ? ? ? 4.000000e+00 ? ?-7.598433e-04 > ? ? ? ?Mulliken charge: ? ? ? ?236 ? ? C ? ? ? 4.000000e+00 ? ?7.045507e-05 > ? ? ? ?Mulliken charge: ? ? ? ?237 ? ? C ? ? ? 4.000000e+00 ? ?-8.745232e-04 > ? ? ? ?Mulliken charge: ? ? ? ?238 ? ? C ? ? ? 4.000000e+00 ? ?3.700350e-04 > ? ? ? ?Mulliken charge: ? ? ? ?239 ? ? C ? ? ? 4.000000e+00 ? ?-1.302242e-03 > ? ? ? ?Mulliken charge: ? ? ? ?240 ? ? C ? ? ? 4.000000e+00 ? ?3.358966e-04 > ? ? ? ?Mulliken charge: ? ? ? ?241 ? ? C ? ? ? 4.000000e+00 ? ?-1.827570e-03 > ? ? ? ?Mulliken charge: ? ? ? ?242 ? ? C ? ? ? 4.000000e+00 ? ?6.713502e-04 > ? ? ? ?Mulliken charge: ? ? ? ?243 ? ? C ? ? ? 4.000000e+00 ? ?-2.010375e-03 > ? ? ? ?Mulliken charge: ? ? ? ?244 ? ? C ? ? ? 4.000000e+00 ? ?1.345508e-03 > ? ? ? ?Mulliken charge: ? ? ? ?245 ? ? C ? ? ? 4.000000e+00 ? ?-2.635406e-03 > ? ? ? ?Mulliken charge: ? ? ? ?246 ? ? C ? ? ? 4.000000e+00 ? ?-5.807496e-04 > ? ? ? ?Mulliken charge: ? ? ? ?247 ? ? C ? ? ? 4.000000e+00 ? ?-2.818712e-03 > ? ? ? ?Mulliken charge: ? ? ? ?248 ? ? C ? ? ? 4.000000e+00 ? ?1.695583e-03 > ? ? ? ?Mulliken charge: ? ? ? ?249 ? ? C ? ? ? 4.000000e+00 ? ?-3.415990e-03 > ? ? ? ?Mulliken charge: ? ? ? ?250 ? ? C ? ? ? 4.000000e+00 ? ?1.081420e-03 > ? ? ? ?Mulliken charge: ? ? ? ?251 ? ? C ? ? ? 4.000000e+00 ? ?-4.857882e-03 > ? ? ? ?Mulliken charge: ? ? ? ?252 ? ? C ? ? ? 4.000000e+00 ? ?3.249874e-03 > ? ? ? ?Mulliken charge: ? ? ? ?253 ? ? C ? ? ? 4.000000e+00 ? ?-4.165531e-03 > ? ? ? ?Mulliken charge: ? ? ? ?254 ? ? C ? ? ? 4.000000e+00 ? ?-6.627544e-03 > ? ? ? ?Mulliken charge: ? ? ? ?255 ? ? C ? ? ? 4.000000e+00 ? ?-1.185727e-02 > ? ? ? ?Mulliken charge: ? ? ? ?256 ? ? C ? ? ? 4.000000e+00 ? ?-6.537435e-02 > ? ? ? ?Mulliken charge: ? ? ? ?257 ? ? C ? ? ? 4.000000e+00 ? ?-8.510040e-04 > ? ? ? ?Mulliken charge: ? ? ? ?258 ? ? C ? ? ? 4.000000e+00 ? ?6.809638e-05 > ? ? ? ?Mulliken charge: ? ? ? ?259 ? ? C ? ? ? 4.000000e+00 ? ?-9.799012e-04 > ? ? ? ?Mulliken charge: ? ? ? ?260 ? ? C ? ? ? 4.000000e+00 ? ?3.323663e-04 > ? ? ? ?Mulliken charge: ? ? ? ?261 ? ? C ? ? ? 4.000000e+00 ? ?-1.408602e-03 > ? ? ? ?Mulliken charge: ? ? ? ?262 ? ? C ? ? ? 4.000000e+00 ? ?2.726547e-04 > ? ? ? ?Mulliken charge: ? ? ? ?263 ? ? C ? ? ? 4.000000e+00 ? ?-1.694506e-03 > ? ? ? ?Mulliken charge: ? ? ? ?264 ? ? C ? ? ? 4.000000e+00 ? ?7.728215e-04 > ? ? ? ?Mulliken charge: ? ? ? ?265 ? ? C ? ? ? 4.000000e+00 ? ?-1.640444e-03 > ? ? ? ?Mulliken charge: ? ? ? ?266 ? ? C ? ? ? 4.000000e+00 ? ?1.445042e-03 > ? ? ? ?Mulliken charge: ? ? ? ?267 ? ? C ? ? ? 4.000000e+00 ? ?-1.922095e-03 > ? ? ? ?Mulliken charge: ? ? ? ?268 ? ? C ? ? ? 4.000000e+00 ? ?8.803213e-04 > ? ? ? ?Mulliken charge: ? ? ? ?269 ? ? C ? ? ? 4.000000e+00 ? ?-2.874836e-03 > ? ? ? ?Mulliken charge: ? ? ? ?270 ? ? C ? ? ? 4.000000e+00 ? ?9.161903e-04 > ? ? ? ?Mulliken charge: ? ? ? ?271 ? ? C ? ? ? 4.000000e+00 ? ?-3.463729e-03 > ? ? ? ?Mulliken charge: ? ? ? ?272 ? ? C ? ? ? 4.000000e+00 ? ?2.261760e-03 > ? ? ? ?Mulliken charge: ? ? ? ?273 ? ? C ? ? ? 4.000000e+00 ? ?-3.748743e-03 > ? ? ? ?Mulliken charge: ? ? ? ?274 ? ? C ? ? ? 4.000000e+00 ? ?4.206075e-04 > ? ? ? ?Mulliken charge: ? ? ? ?275 ? ? C ? ? ? 4.000000e+00 ? ?-2.719401e-03 > ? ? ? ?Mulliken charge: ? ? ? ?276 ? ? C ? ? ? 4.000000e+00 ? ?3.201343e-03 > ? ? ? ?Mulliken charge: ? ? ? ?277 ? ? C ? ? ? 4.000000e+00 ? ?-1.405069e-02 > ? ? ? ?Mulliken charge: ? ? ? ?278 ? ? C ? ? ? 4.000000e+00 ? ?-6.148920e-03 > ? ? ? ?Mulliken charge: ? ? ? ?279 ? ? C ? ? ? 4.000000e+00 ? ?-9.245824e-02 > ? ? ? ?Mulliken charge: ? ? ? ?280 ? ? C ? ? ? 4.000000e+00 ? ?-1.855143e-03 > ? ? ? ?Mulliken charge: ? ? ? ?281 ? ? C ? ? ? 4.000000e+00 ? ?3.362576e-06 > ? ? ? ?Mulliken charge: ? ? ? ?282 ? ? C ? ? ? 4.000000e+00 ? ?-1.937888e-03 > ? ? ? ?Mulliken charge: ? ? ? ?283 ? ? C ? ? ? 4.000000e+00 ? ?6.305353e-04 > ? ? ? ?Mulliken charge: ? ? ? ?284 ? ? C ? ? ? 4.000000e+00 ? ?-1.490306e-03 > ? ? ? ?Mulliken charge: ? ? ? ?285 ? ? C ? ? ? 4.000000e+00 ? ?1.204300e-03 > ? ? ? ?Mulliken charge: ? ? ? ?286 ? ? C ? ? ? 4.000000e+00 ? ?-1.886324e-03 > ? ? ? ?Mulliken charge: ? ? ? ?287 ? ? C ? ? ? 4.000000e+00 ? ?6.351214e-04 > ? ? ? ?Mulliken charge: ? ? ? ?288 ? ? C ? ? ? 4.000000e+00 ? ?-2.755431e-03 > ? ? ? ?Mulliken charge: ? ? ? ?289 ? ? C ? ? ? 4.000000e+00 ? ?1.072159e-03 > ? ? ? ?Mulliken charge: ? ? ? ?290 ? ? C ? ? ? 4.000000e+00 ? ?-2.944609e-03 > ? ? ? ?Mulliken charge: ? ? ? ?291 ? ? C ? ? ? 4.000000e+00 ? ?2.749999e-03 > ? ? ? ?Mulliken charge: ? ? ? ?292 ? ? C ? ? ? 4.000000e+00 ? ?-2.550166e-03 > ? ? ? ?Mulliken charge: ? ? ? ?293 ? ? C ? ? ? 4.000000e+00 ? ?1.846144e-03 > ? ? ? ?Mulliken charge: ? ? ? ?294 ? ? C ? ? ? 4.000000e+00 ? ?-4.628950e-03 > ? ? ? ?Mulliken charge: ? ? ? ?295 ? ? C ? ? ? 4.000000e+00 ? ?4.723252e-03 > ? ? ? ?Mulliken charge: ? ? ? ?296 ? ? C ? ? ? 4.000000e+00 ? ?-5.007379e-03 > ? ? ? ?Mulliken charge: ? ? ? ?297 ? ? C ? ? ? 4.000000e+00 ? ?-8.024863e-03 > ? ? ? ?Mulliken charge: ? ? ? ?298 ? ? C ? ? ? 4.000000e+00 ? ?-1.368246e-02 > ? ? ? ?Mulliken charge: ? ? ? ?299 ? ? C ? ? ? 4.000000e+00 ? ?-8.213508e-02 > ? ? ? ?Mulliken charge: ? ? ? ?300 ? ? C ? ? ? 4.000000e+00 ? ?2.595055e-03 > ? ? ? ?Mulliken charge: ? ? ? ?301 ? ? C ? ? ? 4.000000e+00 ? ?-2.543493e-03 > ? ? ? ?Mulliken charge: ? ? ? ?302 ? ? C ? ? ? 4.000000e+00 ? ?-3.755148e-05 > ? ? ? ?Mulliken charge: ? ? ? ?303 ? ? C ? ? ? 4.000000e+00 ? ?-2.343286e-03 > ? ? ? ?Mulliken charge: ? ? ? ?304 ? ? C ? ? ? 4.000000e+00 ? ?1.624506e-04 > ? ? ? ?Mulliken charge: ? ? ? ?305 ? ? C ? ? ? 4.000000e+00 ? ?-2.693243e-03 > ? ? ? ?Mulliken charge: ? ? ? ?306 ? ? C ? ? ? 4.000000e+00 ? ?1.174642e-03 > ? ? ? ?Mulliken charge: ? ? ? ?307 ? ? C ? ? ? 4.000000e+00 ? ?-2.585443e-03 > ? ? ? ?Mulliken charge: ? ? ? ?308 ? ? C ? ? ? 4.000000e+00 ? ?2.583253e-03 > ? ? ? ?Mulliken charge: ? ? ? ?309 ? ? C ? ? ? 4.000000e+00 ? ?-2.328672e-03 > ? ? ? ?Mulliken charge: ? ? ? ?310 ? ? C ? ? ? 4.000000e+00 ? ?1.148889e-03 > ? ? ? ?Mulliken charge: ? ? ? ?311 ? ? C ? ? ? 4.000000e+00 ? ?-3.742845e-03 > ? ? ? ?Mulliken charge: ? ? ? ?312 ? ? C ? ? ? 4.000000e+00 ? ?7.463040e-04 > ? ? ? ?Mulliken charge: ? ? ? ?313 ? ? C ? ? ? 4.000000e+00 ? ?-2.113001e-03 > ? ? ? ?Mulliken charge: ? ? ? ?314 ? ? C ? ? ? 4.000000e+00 ? ?1.506534e-03 > ? ? ? ?Mulliken charge: ? ? ? ?315 ? ? C ? ? ? 4.000000e+00 ? ?-1.338606e-02 > ? ? ? ?Mulliken charge: ? ? ? ?316 ? ? C ? ? ? 4.000000e+00 ? ?-5.396384e-03 > ? ? ? ?Mulliken charge: ? ? ? ?317 ? ? C ? ? ? 4.000000e+00 ? ?-8.947909e-02 > ? ? ? ?Mulliken charge: ? ? ? ?318 ? ? C ? ? ? 4.000000e+00 ? ?2.346478e-03 > ? ? ? ?Mulliken charge: ? ? ? ?319 ? ? C ? ? ? 4.000000e+00 ? ?-4.318160e-03 > ? ? ? ?Mulliken charge: ? ? ? ?320 ? ? C ? ? ? 4.000000e+00 ? ?4.407820e-04 > ? ? ? ?Mulliken charge: ? ? ? ?321 ? ? C ? ? ? 4.000000e+00 ? ?-2.844712e-03 > ? ? ? ?Mulliken charge: ? ? ? ?322 ? ? C ? ? ? 4.000000e+00 ? ?2.041956e-03 > ? ? ? ?Mulliken charge: ? ? ? ?323 ? ? C ? ? ? 4.000000e+00 ? ?-2.309521e-03 > ? ? ? ?Mulliken charge: ? ? ? ?324 ? ? C ? ? ? 4.000000e+00 ? ?6.527883e-04 > ? ? ? ?Mulliken charge: ? ? ? ?325 ? ? C ? ? ? 4.000000e+00 ? ?-3.739802e-03 > ? ? ? ?Mulliken charge: ? ? ? ?326 ? ? C ? ? ? 4.000000e+00 ? ?9.375803e-04 > ? ? ? ?Mulliken charge: ? ? ? ?327 ? ? C ? ? ? 4.000000e+00 ? ?-4.039271e-03 > ? ? ? ?Mulliken charge: ? ? ? ?328 ? ? C ? ? ? 4.000000e+00 ? ?4.669232e-03 > ? ? ? ?Mulliken charge: ? ? ? ?329 ? ? C ? ? ? 4.000000e+00 ? ?-4.711698e-03 > ? ? ? ?Mulliken charge: ? ? ? ?330 ? ? C ? ? ? 4.000000e+00 ? ?-7.908934e-03 > ? ? ? ?Mulliken charge: ? ? ? ?331 ? ? C ? ? ? 4.000000e+00 ? ?-1.304189e-02 > ? ? ? ?Mulliken charge: ? ? ? ?332 ? ? C ? ? ? 4.000000e+00 ? ?-8.361030e-02 > ? ? ? ?Mulliken charge: ? ? ? ?333 ? ? C ? ? ? 4.000000e+00 ? ?4.438915e-03 > ? ? ? ?Mulliken charge: ? ? ? ?334 ? ? C ? ? ? 4.000000e+00 ? ?-3.418076e-03 > ? ? ? ?Mulliken charge: ? ? ? ?335 ? ? C ? ? ? 4.000000e+00 ? ?-4.431542e-04 > ? ? ? ?Mulliken charge: ? ? ? ?336 ? ? C ? ? ? 4.000000e+00 ? ?-4.444465e-03 > ? ? ? ?Mulliken charge: ? ? ? ?337 ? ? C ? ? ? 4.000000e+00 ? ?1.499697e-03 > ? ? ? ?Mulliken charge: ? ? ? ?338 ? ? C ? ? ? 4.000000e+00 ? ?-3.796608e-03 > ? ? ? ?Mulliken charge: ? ? ? ?339 ? ? C ? ? ? 4.000000e+00 ? ?4.748014e-03 > ? ? ? ?Mulliken charge: ? ? ? ?340 ? ? C ? ? ? 4.000000e+00 ? ?-1.761291e-03 > ? ? ? ?Mulliken charge: ? ? ? ?341 ? ? C ? ? ? 4.000000e+00 ? ?4.729482e-04 > ? ? ? ?Mulliken charge: ? ? ? ?342 ? ? C ? ? ? 4.000000e+00 ? ?-1.295362e-02 > ? ? ? ?Mulliken charge: ? ? ? ?343 ? ? C ? ? ? 4.000000e+00 ? ?-5.793104e-03 > ? ? ? ?Mulliken charge: ? ? ? ?344 ? ? C ? ? ? 4.000000e+00 ? ?-8.927166e-02 > ? ? ? ?Mulliken charge: ? ? ? ?345 ? ? C ? ? ? 4.000000e+00 ? ?5.363559e-04 > ? ? ? ?Mulliken charge: ? ? ? ?346 ? ? C ? ? ? 4.000000e+00 ? ?-6.776855e-03 > ? ? ? ?Mulliken charge: ? ? ? ?347 ? ? C ? ? ? 4.000000e+00 ? ?3.960900e-03 > ? ? ? ?Mulliken charge: ? ? ? ?348 ? ? C ? ? ? 4.000000e+00 ? ?-2.388976e-03 > ? ? ? ?Mulliken charge: ? ? ? ?349 ? ? C ? ? ? 4.000000e+00 ? ?1.834549e-04 > ? ? ? ?Mulliken charge: ? ? ? ?350 ? ? C ? ? ? 4.000000e+00 ? ?-5.038614e-03 > ? ? ? ?Mulliken charge: ? ? ? ?351 ? ? C ? ? ? 4.000000e+00 ? ?-7.453381e-03 > ? ? ? ?Mulliken charge: ? ? ? ?352 ? ? C ? ? ? 4.000000e+00 ? ?-1.353332e-02 > ? ? ? ?Mulliken charge: ? ? ? ?353 ? ? C ? ? ? 4.000000e+00 ? ?-8.365790e-02 > ? ? ? ?Mulliken charge: ? ? ? ?354 ? ? C ? ? ? 4.000000e+00 ? ?-7.825354e-04 > ? ? ? ?Mulliken charge: ? ? ? ?355 ? ? C ? ? ? 4.000000e+00 ? ?-7.192825e-03 > ? ? ? ?Mulliken charge: ? ? ? ?356 ? ? C ? ? ? 4.000000e+00 ? ?-6.063944e-03 > ? ? ? ?Mulliken charge: ? ? ? ?357 ? ? C ? ? ? 4.000000e+00 ? ?-1.338892e-02 > ? ? ? ?Mulliken charge: ? ? ? ?358 ? ? C ? ? ? 4.000000e+00 ? ?-5.601239e-03 > ? ? ? ?Mulliken charge: ? ? ? ?359 ? ? C ? ? ? 4.000000e+00 ? ?-8.934119e-02 > ? ? ? ?Mulliken charge: ? ? ? ?360 ? ? C ? ? ? 4.000000e+00 ? ?-3.373215e-03 > ? ? ? ?Mulliken charge: ? ? ? ?361 ? ? C ? ? ? 4.000000e+00 ? ?-9.079187e-02 > ? ? ? ?Mulliken charge: ? ? ? ?362 ? ? C ? ? ? 4.000000e+00 ? ?-1.506396e-02 > ? ? ? ?Mulliken charge: ? ? ? ?363 ? ? C ? ? ? 4.000000e+00 ? ?-8.368379e-02 > ? ? ? ?Mulliken charge: ? ? ? ?364 ? ? C ? ? ? 4.000000e+00 ? ?-7.916782e-02 > ? ? ? ?Mulliken charge: ? ? ? ?365 ? ? C ? ? ? 4.000000e+00 ? ?-7.888759e-02 > ? ? ? ?Mulliken charge: ? ? ? ?366 ? ? H ? ? ? 1.000000e+00 ? ?1.140697e-01 > ? ? ? ?Mulliken charge: ? ? ? ?367 ? ? H ? ? ? 1.000000e+00 ? ?1.146565e-01 > ? ? ? ?Mulliken charge: ? ? ? ?368 ? ? H ? ? ? 1.000000e+00 ? ?1.141064e-01 > ? ? ? ?Mulliken charge: ? ? ? ?369 ? ? H ? ? ? 1.000000e+00 ? ?1.144718e-01 > ? ? ? ?Mulliken charge: ? ? ? ?370 ? ? H ? ? ? 1.000000e+00 ? ?1.139774e-01 > ? ? ? ?Mulliken charge: ? ? ? ?371 ? ? H ? ? ? 1.000000e+00 ? ?1.142935e-01 > ? ? ? ?Mulliken charge: ? ? ? ?372 ? ? H ? ? ? 1.000000e+00 ? ?1.138546e-01 > ? ? ? ?Mulliken charge: ? ? ? ?373 ? ? H ? ? ? 1.000000e+00 ? ?1.147186e-01 > ? ? ? ?Mulliken charge: ? ? ? ?374 ? ? H ? ? ? 1.000000e+00 ? ?1.138862e-01 > ? ? ? ?Mulliken charge: ? ? ? ?375 ? ? H ? ? ? 1.000000e+00 ? ?1.154113e-01 > ? ? ? ?Mulliken charge: ? ? ? ?376 ? ? H ? ? ? 1.000000e+00 ? ?1.154989e-01 > ? ? ? ?Mulliken charge: ? ? ? ?377 ? ? H ? ? ? 1.000000e+00 ? ?1.146527e-01 > ? ? ? ?Mulliken charge: ? ? ? ?378 ? ? H ? ? ? 1.000000e+00 ? ?1.139119e-01 > ? ? ? ?Mulliken charge: ? ? ? ?379 ? ? H ? ? ? 1.000000e+00 ? ?1.142643e-01 > ? ? ? ?Mulliken charge: ? ? ? ?380 ? ? H ? ? ? 1.000000e+00 ? ?1.137642e-01 > ? ? ? ?Mulliken charge: ? ? ? ?381 ? ? H ? ? ? 1.000000e+00 ? ?1.145120e-01 > ? ? ? ?Mulliken charge: ? ? ? ?382 ? ? H ? ? ? 1.000000e+00 ? ?1.139299e-01 > ? ? ? ?Mulliken charge: ? ? ? ?383 ? ? H ? ? ? 1.000000e+00 ? ?1.146809e-01 > ? ? ? ?Mulliken charge: ? ? ? ?384 ? ? H ? ? ? 1.000000e+00 ? ?1.140523e-01 > ? ? ? ?Mulliken charge: ? ? ? ?385 ? ? H ? ? ? 1.000000e+00 ? ?1.141326e-01 > ? ? ? ?Mulliken charge: ? ? ? ?386 ? ? H ? ? ? 1.000000e+00 ? ?1.122349e-01 > ? ? ? ?Mulliken charge: ? ? ? ?387 ? ? H ? ? ? 1.000000e+00 ? ?1.122914e-01 > ? ? ? ?Mulliken charge: ? ? ? ?388 ? ? C ? ? ? 4.000000e+00 ? ?-2.009546e-01 > ? ? ? ?Mulliken charge: ? ? ? ?389 ? ? C ? ? ? 4.000000e+00 ? ?-1.167605e-01 > ? ? ? ?Mulliken charge: ? ? ? ?390 ? ? C ? ? ? 4.000000e+00 ? ?-1.134236e-01 > ? ? ? ?Mulliken charge: ? ? ? ?391 ? ? C ? ? ? 4.000000e+00 ? ?-2.057239e-01 > ? ? ? ?Mulliken charge: ? ? ? ?392 ? ? S ? ? ? 6.000000e+00 ? ?3.669755e-01 > ? ? ? ?Mulliken charge: ? ? ? ?393 ? ? H ? ? ? 1.000000e+00 ? ?1.345038e-01 > ? ? ? ?Mulliken charge: ? ? ? ?394 ? ? H ? ? ? 1.000000e+00 ? ?1.347992e-01 > ? ? ? ?Mulliken charge: ? ? ? ?395 ? ? C ? ? ? 4.000000e+00 ? ?-3.177359e-01 > ? ? ? ?Mulliken charge: ? ? ? ?396 ? ? C ? ? ? 4.000000e+00 ? ?-1.168661e-01 > ? ? ? ?Mulliken charge: ? ? ? ?397 ? ? C ? ? ? 4.000000e+00 ? ?-1.195133e-01 > ? ? ? ?Mulliken charge: ? ? ? ?398 ? ? C ? ? ? 4.000000e+00 ? ?-2.119846e-01 > ? ? ? ?Mulliken charge: ? ? ? ?399 ? ? S ? ? ? 6.000000e+00 ? ?3.637374e-01 > ? ? ? ?Mulliken charge: ? ? ? ?400 ? ? H ? ? ? 1.000000e+00 ? ?1.480764e-01 > ? ? ? ?Mulliken charge: ? ? ? ?401 ? ? H ? ? ? 1.000000e+00 ? ?1.266564e-01 > ? ? ? ?Mulliken charge: ? ? ? ?402 ? ? H ? ? ? 1.000000e+00 ? ?1.333323e-01 > ? ? ? ?Mulliken charge: ? ? ? ?403 ? ? C ? ? ? 4.000000e+00 ? ?-2.034753e-01 > ? ? ? ?Mulliken charge: ? ? ? ?404 ? ? C ? ? ? 4.000000e+00 ? ?-1.148094e-01 > ? ? ? ?Mulliken charge: ? ? ? ?405 ? ? C ? ? ? 4.000000e+00 ? ?-1.146958e-01 > ? ? ? ?Mulliken charge: ? ? ? ?406 ? ? C ? ? ? 4.000000e+00 ? ?-2.035640e-01 > ? ? ? ?Mulliken charge: ? ? ? ?407 ? ? S ? ? ? 6.000000e+00 ? ?3.667937e-01 > ? ? ? ?Mulliken charge: ? ? ? ?408 ? ? H ? ? ? 1.000000e+00 ? ?1.343430e-01 > ? ? ? ?Mulliken charge: ? ? ? ?409 ? ? H ? ? ? 1.000000e+00 ? ?1.350509e-01 > ? ? ? ?Mulliken charge: ? ? ? ?410 ? ? C ? ? ? 4.000000e+00 ? ?-1.969750e-01 > ? ? ? ?Mulliken charge: ? ? ? ?411 ? ? C ? ? ? 4.000000e+00 ? ?-1.186549e-01 > ? ? ? ?Mulliken charge: ? ? ? ?412 ? ? C ? ? ? 4.000000e+00 ? ?-1.124742e-01 > ? ? ? ?Mulliken charge: ? ? ? ?413 ? ? C ? ? ? 4.000000e+00 ? ?-2.086390e-01 > ? ? ? ?Mulliken charge: ? ? ? ?414 ? ? S ? ? ? 6.000000e+00 ? ?3.651911e-01 > ? ? ? ?Mulliken charge: ? ? ? ?415 ? ? H ? ? ? 1.000000e+00 ? ?1.354342e-01 > ? ? ? ?Mulliken charge: ? ? ? ?416 ? ? H ? ? ? 1.000000e+00 ? ?1.336805e-01 > ? ? ? ?Mulliken charge: ? ? ? ?417 ? ? C ? ? ? 4.000000e+00 ? ?-2.018982e-01 > ? ? ? ?Mulliken charge: ? ? ? ?418 ? ? C ? ? ? 4.000000e+00 ? ?-1.156994e-01 > ? ? ? ?Mulliken charge: ? ? ? ?419 ? ? C ? ? ? 4.000000e+00 ? ?-1.139967e-01 > ? ? ? ?Mulliken charge: ? ? ? ?420 ? ? C ? ? ? 4.000000e+00 ? ?-2.047165e-01 > ? ? ? ?Mulliken charge: ? ? ? ?421 ? ? S ? ? ? 6.000000e+00 ? ?3.664128e-01 > ? ? ? ?Mulliken charge: ? ? ? ?422 ? ? H ? ? ? 1.000000e+00 ? ?1.352792e-01 > ? ? ? ?Mulliken charge: ? ? ? ?423 ? ? H ? ? ? 1.000000e+00 ? ?1.341970e-01 > ? ? ? ?Mulliken charge: ? ? ? ?424 ? ? C ? ? ? 4.000000e+00 ? ?-2.035029e-01 > ? ? ? ?Mulliken charge: ? ? ? ?425 ? ? C ? ? ? 4.000000e+00 ? ?-1.147277e-01 > ? ? ? ?Mulliken charge: ? ? ? ?426 ? ? C ? ? ? 4.000000e+00 ? ?-1.149284e-01 > ? ? ? ?Mulliken charge: ? ? ? ?427 ? ? C ? ? ? 4.000000e+00 ? ?-2.036104e-01 > ? ? ? ?Mulliken charge: ? ? ? ?428 ? ? S ? ? ? 6.000000e+00 ? ?3.673938e-01 > ? ? ? ?Mulliken charge: ? ? ? ?429 ? ? H ? ? ? 1.000000e+00 ? ?1.350533e-01 > ? ? ? ?Mulliken charge: ? ? ? ?430 ? ? H ? ? ? 1.000000e+00 ? ?1.344148e-01 > ? ? ? ?Mulliken charge: ? ? ? ?431 ? ? S ? ? ? 6.000000e+00 ? ?3.627583e-01 > ? ? ? ?Mulliken charge: ? ? ? ?432 ? ? C ? ? ? 4.000000e+00 ? ?-3.179375e-01 > ? ? ? ?Mulliken charge: ? ? ? ?433 ? ? C ? ? ? 4.000000e+00 ? ?-1.168255e-01 > ? ? ? ?Mulliken charge: ? ? ? ?434 ? ? C ? ? ? 4.000000e+00 ? ?-2.116680e-01 > ? ? ? ?Mulliken charge: ? ? ? ?435 ? ? C ? ? ? 4.000000e+00 ? ?-1.182926e-01 > ? ? ? ?Mulliken charge: ? ? ? ?436 ? ? C ? ? ? 4.000000e+00 ? ?-1.196325e-01 > ? ? ? ?Mulliken charge: ? ? ? ?437 ? ? C ? ? ? 4.000000e+00 ? ?-1.972109e-01 > ? ? ? ?Mulliken charge: ? ? ? ?438 ? ? C ? ? ? 4.000000e+00 ? ?-1.128949e-01 > ? ? ? ?Mulliken charge: ? ? ? ?439 ? ? H ? ? ? 1.000000e+00 ? ?1.354951e-01 > ? ? ? ?Mulliken charge: ? ? ? ?440 ? ? H ? ? ? 1.000000e+00 ? ?1.267942e-01 > ? ? ? ?Mulliken charge: ? ? ? ?441 ? ? S ? ? ? 6.000000e+00 ? ?3.649531e-01 > ? ? ? ?Mulliken charge: ? ? ? ?442 ? ? C ? ? ? 4.000000e+00 ? ?-2.079886e-01 > ? ? ? ?Mulliken charge: ? ? ? ?443 ? ? H ? ? ? 1.000000e+00 ? ?1.337066e-01 > ? ? ? ?Mulliken charge: ? ? ? ?444 ? ? H ? ? ? 1.000000e+00 ? ?1.335921e-01 > ? ? ? ?Mulliken charge: ? ? ? ?445 ? ? S ? ? ? 6.000000e+00 ? ?3.671188e-01 > ? ? ? ?Mulliken charge: ? ? ? ?446 ? ? C ? ? ? 4.000000e+00 ? ?-2.013980e-01 > ? ? ? ?Mulliken charge: ? ? ? ?447 ? ? C ? ? ? 4.000000e+00 ? ?-1.166130e-01 > ? ? ? ?Mulliken charge: ? ? ? ?448 ? ? C ? ? ? 4.000000e+00 ? ?-2.053969e-01 > ? ? ? ?Mulliken charge: ? ? ? ?449 ? ? C ? ? ? 4.000000e+00 ? ?-1.156509e-01 > ? ? ? ?Mulliken charge: ? ? ? ?450 ? ? C ? ? ? 4.000000e+00 ? ?-1.139652e-01 > ? ? ? ?Mulliken charge: ? ? ? ?451 ? ? C ? ? ? 4.000000e+00 ? ?-2.020360e-01 > ? ? ? ?Mulliken charge: ? ? ? ?452 ? ? C ? ? ? 4.000000e+00 ? ?-1.140359e-01 > ? ? ? ?Mulliken charge: ? ? ? ?453 ? ? H ? ? ? 1.000000e+00 ? ?1.351172e-01 > ? ? ? ?Mulliken charge: ? ? ? ?454 ? ? H ? ? ? 1.000000e+00 ? ?1.345873e-01 > ? ? ? ?Mulliken charge: ? ? ? ?455 ? ? S ? ? ? 6.000000e+00 ? ?3.670701e-01 > ? ? ? ?Mulliken charge: ? ? ? ?456 ? ? C ? ? ? 4.000000e+00 ? ?-2.049449e-01 > ? ? ? ?Mulliken charge: ? ? ? ?457 ? ? H ? ? ? 1.000000e+00 ? ?1.342579e-01 > ? ? ? ?Mulliken charge: ? ? ? ?458 ? ? H ? ? ? 1.000000e+00 ? ?1.347961e-01 > ? ? ? ?Mulliken charge: ? ? ? ?459 ? ? H ? ? ? 1.000000e+00 ? ?1.483332e-01 > > > ? ? ? ?====== Optimization Logs ====== > ? ? ? ?Energy difference: ?-1.119197e-02 [a.u.] > ? ? ? ?Max gradient: ?1.157743e-02 [a.u.] > ? ? ? ?Rms gradient: ?2.534532e-03 [a.u.] > > > > ========== ?START: Conjugate gradient step 4 > > ? ? ? ?Number of Line search steps: 9 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ?| ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Atom coordinates: ? ? ? 0 ? ? ? C ? ? ? 1.014662e+00 ? ?7.107376e+00 ? ?3.830237e+01 ? ? ? ? ? ?5.369362e-01 ? ?3.761061e+00 ? ?2.026874e+01 > ? ? ? ?Atom coordinates: ? ? ? 1 ? ? ? C ? ? ? 6.907364e+00 ? ?1.852333e+00 ? ?3.789561e+01 ? ? ? ? ? ?3.655219e+00 ? ?9.802122e-01 ? ?2.005349e+01 > ? ? ? ?Atom coordinates: ? ? ? 2 ? ? ? C ? ? ? 5.780828e+00 ? ?4.148066e+00 ? ?3.802929e+01 ? ? ? ? ? ?3.059082e+00 ? ?2.195062e+00 ? ?2.012423e+01 > ? ? ? ?Atom coordinates: ? ? ? 3 ? ? ? C ? ? ? 4.594753e+00 ? ?5.205463e+00 ? ?3.583838e+01 ? ? ? ? ? ?2.431438e+00 ? ?2.754612e+00 ? ?1.896485e+01 > ? ? ? ?Atom coordinates: ? ? ? 4 ? ? ? C ? ? ? 2.297301e+00 ? ?6.579321e+00 ? ?3.596411e+01 ? ? ? ? ? ?1.215679e+00 ? ?3.481627e+00 ? ?1.903139e+01 > ? ? ? ?Atom coordinates: ? ? ? 5 ? ? ? C ? ? ? 9.149494e-01 ? ?6.925176e+00 ? ?3.371951e+01 ? ? ? ? ? ?4.841704e-01 ? ?3.664645e+00 ? ?1.784360e+01 > ? ? ? ?Atom coordinates: ? ? ? 6 ? ? ? C ? ? ? 4.501160e+00 ? ?-5.659378e+00 ? 3.745708e+01 ? ? ? ? ? ?2.381911e+00 ? ?-2.994814e+00 ? 1.982143e+01 > ? ? ? ?Atom coordinates: ? ? ? 7 ? ? ? C ? ? ? 6.142125e+00 ? ?-3.691524e+00 ? 3.759975e+01 ? ? ? ? ? ?3.250272e+00 ? ?-1.953470e+00 ? 1.989693e+01 > ? ? ? ?Atom coordinates: ? ? ? 8 ? ? ? C ? ? ? 6.634104e+00 ? ?-2.179388e+00 ? 3.541864e+01 ? ? ? ? ? ?3.510617e+00 ? ?-1.153283e+00 ? 1.874273e+01 > ? ? ? ?Atom coordinates: ? ? ? 9 ? ? ? C ? ? ? 6.947622e+00 ? ?4.924635e-01 ? ?3.555765e+01 ? ? ? ? ? ?3.676523e+00 ? ?2.606005e-01 ? ?1.881630e+01 > ? ? ? ?Atom coordinates: ? ? ? 10 ? ? ?C ? ? ? 6.657910e+00 ? ?1.910105e+00 ? ?3.333109e+01 ? ? ? ? ? ?3.523214e+00 ? ?1.010784e+00 ? ?1.763805e+01 > ? ? ? ?Atom coordinates: ? ? ? 11 ? ? ?C ? ? ? 5.422910e+00 ? ?4.314003e+00 ? ?3.346740e+01 ? ? ? ? ? ?2.869680e+00 ? ?2.282872e+00 ? ?1.771019e+01 > ? ? ? ?Atom coordinates: ? ? ? 12 ? ? ?C ? ? ? 4.414676e+00 ? ?5.349925e+00 ? ?3.120114e+01 ? ? ? ? ? ?2.336146e+00 ? ?2.831058e+00 ? ?1.651093e+01 > ? ? ? ?Atom coordinates: ? ? ? 13 ? ? ?C ? ? ? 2.102893e+00 ? ?6.635619e+00 ? ?3.132677e+01 ? ? ? ? ? ?1.112803e+00 ? ?3.511418e+00 ? ?1.657741e+01 > ? ? ? ?Atom coordinates: ? ? ? 14 ? ? ?C ? ? ? 6.694601e-01 ? ?6.979825e+00 ? ?2.905215e+01 ? ? ? ? ? ?3.542630e-01 ? ?3.693564e+00 ? ?1.537373e+01 > ? ? ? ?Atom coordinates: ? ? ? 15 ? ? ?C ? ? ? -3.340654e+00 ? -6.617434e+00 ? 3.699337e+01 ? ? ? ? ? ?-1.767798e+00 ? -3.501795e+00 ? 1.957605e+01 > ? ? ? ?Atom coordinates: ? ? ? 16 ? ? ?C ? ? ? -8.575683e-01 ? -7.267934e+00 ? 3.714237e+01 ? ? ? ? ? ?-4.538056e-01 ? -3.846025e+00 ? 1.965490e+01 > ? ? ? ?Atom coordinates: ? ? ? 17 ? ? ?C ? ? ? 7.231759e-01 ? ?-7.081213e+00 ? 3.497030e+01 ? ? ? ? ? ?3.826882e-01 ? ?-3.747216e+00 ? 1.850549e+01 > ? ? ? ?Atom coordinates: ? ? ? 18 ? ? ?C ? ? ? 3.291816e+00 ? ?-6.252577e+00 ? 3.511952e+01 ? ? ? ? ? ?1.741954e+00 ? ?-3.308721e+00 ? 1.858445e+01 > ? ? ? ?Atom coordinates: ? ? ? 19 ? ? ?C ? ? ? 4.461204e+00 ? ?-5.387472e+00 ? 3.290003e+01 ? ? ? ? ? ?2.360768e+00 ? ?-2.850927e+00 ? 1.740995e+01 > ? ? ? ?Atom coordinates: ? ? ? 20 ? ? ?C ? ? ? 6.143862e+00 ? ?-3.278421e+00 ? 3.304841e+01 ? ? ? ? ? ?3.251192e+00 ? ?-1.734866e+00 ? 1.748846e+01 > ? ? ? ?Atom coordinates: ? ? ? 21 ? ? ?C ? ? ? 6.672540e+00 ? ?-1.914816e+00 ? 3.078253e+01 ? ? ? ? ? ?3.530956e+00 ? ?-1.013277e+00 ? 1.628941e+01 > ? ? ? ?Atom coordinates: ? ? ? 22 ? ? ?C ? ? ? 6.886471e+00 ? ?7.174919e-01 ? ?3.092292e+01 ? ? ? ? ? ?3.644164e+00 ? ?3.796803e-01 ? ?1.636370e+01 > ? ? ? ?Atom coordinates: ? ? ? 23 ? ? ?C ? ? ? 6.621477e+00 ? ?2.170777e+00 ? ?2.865400e+01 ? ? ? ? ? ?3.503935e+00 ? ?1.148726e+00 ? ?1.516304e+01 > ? ? ? ?Atom coordinates: ? ? ? 24 ? ? ?C ? ? ? 5.319207e+00 ? ?4.503826e+00 ? ?2.878760e+01 ? ? ? ? ? ?2.814803e+00 ? ?2.383322e+00 ? ?1.523374e+01 > ? ? ? ?Atom coordinates: ? ? ? 25 ? ? ?C ? ? ? 4.292792e+00 ? ?5.539014e+00 ? ?2.655125e+01 ? ? ? ? ? ?2.271648e+00 ? ?2.931120e+00 ? ?1.405031e+01 > ? ? ? ?Atom coordinates: ? ? ? 26 ? ? ?C ? ? ? 1.890365e+00 ? ?6.772567e+00 ? ?2.667600e+01 ? ? ? ? ? ?1.000338e+00 ? ?3.583888e+00 ? ?1.411633e+01 > ? ? ? ?Atom coordinates: ? ? ? 27 ? ? ?C ? ? ? 4.564128e-01 ? ?7.023239e+00 ? ?2.442950e+01 ? ? ? ? ? ?2.415232e-01 ? ?3.716538e+00 ? ?1.292754e+01 > ? ? ? ?Atom coordinates: ? ? ? 28 ? ? ?C ? ? ? -7.558217e+00 ? 5.909809e-02 ? ?3.653985e+01 ? ? ? ? ? ?-3.999636e+00 ? 3.127336e-02 ? ?1.933605e+01 > ? ? ? ?Atom coordinates: ? ? ? 29 ? ? ?C ? ? ? -7.098491e+00 ? -2.474008e+00 ? 3.667717e+01 ? ? ? ? ? ?-3.756360e+00 ? -1.309189e+00 ? 1.940872e+01 > ? ? ? ?Atom coordinates: ? ? ? 30 ? ? ?C ? ? ? -6.239477e+00 ? -3.804926e+00 ? 3.451032e+01 ? ? ? ? ? ?-3.301789e+00 ? -2.013480e+00 ? 1.826207e+01 > ? ? ? ?Atom coordinates: ? ? ? 31 ? ? ?C ? ? ? -4.385815e+00 ? -5.778654e+00 ? 3.465911e+01 ? ? ? ? ? ?-2.320873e+00 ? -3.057932e+00 ? 1.834081e+01 > ? ? ? ?Atom coordinates: ? ? ? 32 ? ? ?C ? ? ? -3.091032e+00 ? -6.449284e+00 ? 3.244335e+01 ? ? ? ? ? ?-1.635704e+00 ? -3.412814e+00 ? 1.716828e+01 > ? ? ? ?Atom coordinates: ? ? ? 33 ? ? ?C ? ? ? -4.723534e-01 ? -7.081604e+00 ? 3.259815e+01 ? ? ? ? ? ?-2.499587e-01 ? -3.747423e+00 ? 1.725020e+01 > ? ? ? ?Atom coordinates: ? ? ? 34 ? ? ?C ? ? ? 9.962106e-01 ? ?-6.986226e+00 ? 3.033178e+01 ? ? ? ? ? ?5.271719e-01 ? ?-3.696951e+00 ? 1.605089e+01 > ? ? ? ?Atom coordinates: ? ? ? 35 ? ? ?C ? ? ? 3.476801e+00 ? ?-6.083344e+00 ? 3.048196e+01 ? ? ? ? ? ?1.839844e+00 ? ?-3.219167e+00 ? 1.613036e+01 > ? ? ? ?Atom coordinates: ? ? ? 36 ? ? ?C ? ? ? 4.698411e+00 ? ?-5.239436e+00 ? 2.822331e+01 ? ? ? ? ? ?2.486292e+00 ? ?-2.772590e+00 ? 1.493513e+01 > ? ? ? ?Atom coordinates: ? ? ? 37 ? ? ?C ? ? ? 6.288234e+00 ? ?-3.081765e+00 ? 2.836917e+01 ? ? ? ? ? ?3.327590e+00 ? ?-1.630800e+00 ? 1.501232e+01 > ? ? ? ?Atom coordinates: ? ? ? 38 ? ? ?C ? ? ? 6.803334e+00 ? ?-1.711243e+00 ? 2.614205e+01 ? ? ? ? ? ?3.600169e+00 ? ?-9.055506e-01 ? 1.383377e+01 > ? ? ? ?Atom coordinates: ? ? ? 39 ? ? ?C ? ? ? 6.931192e+00 ? ?9.837365e-01 ? ?2.628008e+01 ? ? ? ? ? ?3.667829e+00 ? ?5.205709e-01 ? ?1.390682e+01 > ? ? ? ?Atom coordinates: ? ? ? 40 ? ? ?C ? ? ? 6.554231e+00 ? ?2.401666e+00 ? ?2.403026e+01 ? ? ? ? ? ?3.468350e+00 ? ?1.270907e+00 ? ?1.271627e+01 > ? ? ? ?Atom coordinates: ? ? ? 41 ? ? ?C ? ? ? 5.181666e+00 ? ?4.683016e+00 ? ?2.416368e+01 ? ? ? ? ? ?2.742019e+00 ? ?2.478145e+00 ? ?1.278687e+01 > ? ? ? ?Atom coordinates: ? ? ? 42 ? ? ?C ? ? ? 4.094286e+00 ? ?5.677800e+00 ? ?2.189496e+01 ? ? ? ? ? ?2.166603e+00 ? ?3.004562e+00 ? ?1.158631e+01 > ? ? ? ?Atom coordinates: ? ? ? 43 ? ? ?C ? ? ? 1.684060e+00 ? ?6.817557e+00 ? ?2.202291e+01 ? ? ? ? ? ?8.911663e-01 ? ?3.607695e+00 ? ?1.165402e+01 > ? ? ? ?Atom coordinates: ? ? ? 44 ? ? ?C ? ? ? 2.457648e-01 ? ?7.059417e+00 ? ?1.977296e+01 ? ? ? ? ? ?1.300531e-01 ? ?3.735683e+00 ? ?1.046340e+01 > ? ? ? ?Atom coordinates: ? ? ? 45 ? ? ?C ? ? ? -2.974328e+00 ? 6.450050e+00 ? ?3.619322e+01 ? ? ? ? ? ?-1.573947e+00 ? 3.413219e+00 ? ?1.915263e+01 > ? ? ? ?Atom coordinates: ? ? ? 46 ? ? ?C ? ? ? -5.205237e+00 ? 5.064162e+00 ? ?3.630368e+01 ? ? ? ? ? ?-2.754492e+00 ? 2.679839e+00 ? ?1.921108e+01 > ? ? ? ?Atom coordinates: ? ? ? 47 ? ? ?C ? ? ? -6.138050e+00 ? 3.882225e+00 ? ?3.412091e+01 ? ? ? ? ? ?-3.248116e+00 ? 2.054385e+00 ? ?1.805601e+01 > ? ? ? ?Atom coordinates: ? ? ? 48 ? ? ?C ? ? ? -7.213126e+00 ? 1.373331e+00 ? ?3.422646e+01 ? ? ? ? ? ?-3.817022e+00 ? 7.267356e-01 ? ?1.811186e+01 > ? ? ? ?Atom coordinates: ? ? ? 49 ? ? ?C ? ? ? -7.249948e+00 ? -6.371290e-02 ? 3.200042e+01 ? ? ? ? ? ?-3.836507e+00 ? -3.371541e-02 ? 1.693390e+01 > ? ? ? ?Atom coordinates: ? ? ? 50 ? ? ?C ? ? ? -6.720375e+00 ? -2.700346e+00 ? 3.214158e+01 ? ? ? ? ? ?-3.556269e+00 ? -1.428962e+00 ? 1.700859e+01 > ? ? ? ?Atom coordinates: ? ? ? 51 ? ? ?C ? ? ? -6.001607e+00 ? -3.981199e+00 ? 2.986864e+01 ? ? ? ? ? ?-3.175913e+00 ? -2.106760e+00 ? 1.580580e+01 > ? ? ? ?Atom coordinates: ? ? ? 52 ? ? ?C ? ? ? -4.131689e+00 ? -5.846471e+00 ? 3.001831e+01 ? ? ? ? ? ?-2.186396e+00 ? -3.093819e+00 ? 1.588501e+01 > ? ? ? ?Atom coordinates: ? ? ? 53 ? ? ?C ? ? ? -2.847396e+00 ? -6.590597e+00 ? 2.776685e+01 ? ? ? ? ? ?-1.506777e+00 ? -3.487594e+00 ? 1.469358e+01 > ? ? ? ?Atom coordinates: ? ? ? 54 ? ? ?C ? ? ? -2.140866e-01 ? -7.125655e+00 ? 2.791879e+01 ? ? ? ? ? ?-1.132898e-01 ? -3.770734e+00 ? 1.477399e+01 > ? ? ? ?Atom coordinates: ? ? ? 55 ? ? ?C ? ? ? 1.251333e+00 ? ?-7.004966e+00 ? 2.569861e+01 ? ? ? ? ? ?6.621771e-01 ? ?-3.706868e+00 ? 1.359912e+01 > ? ? ? ?Atom coordinates: ? ? ? 56 ? ? ?C ? ? ? 3.751194e+00 ? ?-6.000416e+00 ? 2.584776e+01 ? ? ? ? ? ?1.985046e+00 ? ?-3.175283e+00 ? 1.367805e+01 > ? ? ? ?Atom coordinates: ? ? ? 57 ? ? ?C ? ? ? 4.892408e+00 ? ?-5.059598e+00 ? 2.359786e+01 ? ? ? ? ? ?2.588951e+00 ? ?-2.677424e+00 ? 1.248745e+01 > ? ? ? ?Atom coordinates: ? ? ? 58 ? ? ?C ? ? ? 6.395418e+00 ? ?-2.867531e+00 ? 2.374348e+01 ? ? ? ? ? ?3.384309e+00 ? ?-1.517432e+00 ? 1.256451e+01 > ? ? ? ?Atom coordinates: ? ? ? 59 ? ? ?C ? ? ? 6.860292e+00 ? ?-1.460031e+00 ? 2.148239e+01 ? ? ? ? ? ?3.630310e+00 ? ?-7.726153e-01 ? 1.136799e+01 > ? ? ? ?Atom coordinates: ? ? ? 60 ? ? ?C ? ? ? 6.891077e+00 ? ?1.211804e+00 ? ?2.162126e+01 ? ? ? ? ? ?3.646601e+00 ? ?6.412588e-01 ? ?1.144148e+01 > ? ? ? ?Atom coordinates: ? ? ? 61 ? ? ?C ? ? ? 6.506998e+00 ? ?2.624667e+00 ? ?1.938082e+01 ? ? ? ? ? ?3.443355e+00 ? ?1.388914e+00 ? ?1.025589e+01 > ? ? ? ?Atom coordinates: ? ? ? 62 ? ? ?C ? ? ? 5.040703e+00 ? ?4.883888e+00 ? ?1.951212e+01 ? ? ? ? ? ?2.667425e+00 ? ?2.584442e+00 ? ?1.032537e+01 > ? ? ? ?Atom coordinates: ? ? ? 63 ? ? ?C ? ? ? 3.922822e+00 ? ?5.820845e+00 ? ?1.726502e+01 ? ? ? ? ? ?2.075868e+00 ? ?3.080258e+00 ? ?9.136255e+00 > ? ? ? ?Atom coordinates: ? ? ? 64 ? ? ?C ? ? ? 1.470052e+00 ? ?6.885828e+00 ? ?1.739266e+01 ? ? ? ? ? ?7.779182e-01 ? ?3.643823e+00 ? ?9.203799e+00 > ? ? ? ?Atom coordinates: ? ? ? 65 ? ? ?C ? ? ? 1.425685e-02 ? ?7.052747e+00 ? ?1.512613e+01 ? ? ? ? ? ?7.544402e-03 ? ?3.732153e+00 ? ?8.004405e+00 > ? ? ? ?Atom coordinates: ? ? ? 66 ? ? ?C ? ? ? -1.785910e+00 ? 6.812874e+00 ? ?3.382674e+01 ? ? ? ? ? ?-9.450627e-01 ? 3.605218e+00 ? ?1.790034e+01 > ? ? ? ?Atom coordinates: ? ? ? 67 ? ? ?C ? ? ? -3.150689e+00 ? 6.330287e+00 ? ?3.159050e+01 ? ? ? ? ? ?-1.667273e+00 ? 3.349844e+00 ? ?1.671697e+01 > ? ? ? ?Atom coordinates: ? ? ? 68 ? ? ?C ? ? ? -5.320068e+00 ? 4.786816e+00 ? ?3.173325e+01 ? ? ? ? ? ?-2.815258e+00 ? 2.533074e+00 ? ?1.679251e+01 > ? ? ? ?Atom coordinates: ? ? ? 69 ? ? ?C ? ? ? -6.205666e+00 ? 3.632428e+00 ? ?2.944547e+01 ? ? ? ? ? ?-3.283897e+00 ? 1.922198e+00 ? ?1.558187e+01 > ? ? ? ?Atom coordinates: ? ? ? 70 ? ? ?C ? ? ? -7.127879e+00 ? 1.150428e+00 ? ?2.957459e+01 ? ? ? ? ? ?-3.771911e+00 ? 6.087802e-01 ? ?1.565020e+01 > ? ? ? ?Atom coordinates: ? ? ? 71 ? ? ?C ? ? ? -7.252498e+00 ? -3.107179e-01 ? 2.732593e+01 ? ? ? ? ? ?-3.837857e+00 ? -1.644248e-01 ? 1.446026e+01 > ? ? ? ?Atom coordinates: ? ? ? 72 ? ? ?C ? ? ? -6.630670e+00 ? -2.933827e+00 ? 2.746471e+01 ? ? ? ? ? ?-3.508799e+00 ? -1.552514e+00 ? 1.453370e+01 > ? ? ? ?Atom coordinates: ? ? ? 73 ? ? ?C ? ? ? -5.886564e+00 ? -4.196088e+00 ? 2.524261e+01 ? ? ? ? ? ?-3.115036e+00 ? -2.220474e+00 ? 1.335781e+01 > ? ? ? ?Atom coordinates: ? ? ? 74 ? ? ?C ? ? ? -3.924430e+00 ? -6.035378e+00 ? 2.539083e+01 ? ? ? ? ? ?-2.076719e+00 ? -3.193784e+00 ? 1.343625e+01 > ? ? ? ?Atom coordinates: ? ? ? 75 ? ? ?C ? ? ? -2.579735e+00 ? -6.662177e+00 ? 2.313794e+01 ? ? ? ? ? ?-1.365137e+00 ? -3.525472e+00 ? 1.224407e+01 > ? ? ? ?Atom coordinates: ? ? ? 76 ? ? ?C ? ? ? 3.820350e-02 ? ?-7.108018e+00 ? 2.329003e+01 ? ? ? ? ? ?2.021642e-02 ? ?-3.761401e+00 ? 1.232455e+01 > ? ? ? ?Atom coordinates: ? ? ? 77 ? ? ?C ? ? ? 1.515721e+00 ? ?-6.945004e+00 ? 2.103706e+01 ? ? ? ? ? ?8.020851e-01 ? ?-3.675138e+00 ? 1.113233e+01 > ? ? ? ?Atom coordinates: ? ? ? 78 ? ? ?C ? ? ? 3.962792e+00 ? ?-5.858984e+00 ? 2.118636e+01 ? ? ? ? ? ?2.097019e+00 ? ?-3.100441e+00 ? 1.121134e+01 > ? ? ? ?Atom coordinates: ? ? ? 79 ? ? ?C ? ? ? 5.088625e+00 ? ?-4.911379e+00 ? 1.895549e+01 ? ? ? ? ? ?2.692784e+00 ? ?-2.598990e+00 ? 1.003081e+01 > ? ? ? ?Atom coordinates: ? ? ? 80 ? ? ?C ? ? ? 6.532282e+00 ? ?-2.639030e+00 ? 1.909883e+01 ? ? ? ? ? ?3.456735e+00 ? ?-1.396515e+00 ? 1.010667e+01 > ? ? ? ?Atom coordinates: ? ? ? 81 ? ? ?C ? ? ? 6.919651e+00 ? ?-1.220259e+00 ? 1.685354e+01 ? ? ? ? ? ?3.661722e+00 ? ?-6.457332e-01 ? 8.918509e+00 > ? ? ? ?Atom coordinates: ? ? ? 82 ? ? ?C ? ? ? 6.861693e+00 ? ?1.447577e+00 ? ?1.699213e+01 ? ? ? ? ? ?3.631051e+00 ? ?7.660246e-01 ? ?8.991850e+00 > ? ? ? ?Atom coordinates: ? ? ? 83 ? ? ?C ? ? ? 6.412284e+00 ? ?2.851581e+00 ? ?1.473061e+01 ? ? ? ? ? ?3.393235e+00 ? ?1.508991e+00 ? ?7.795105e+00 > ? ? ? ?Atom coordinates: ? ? ? 84 ? ? ?C ? ? ? 4.885028e+00 ? ?5.038834e+00 ? ?1.486302e+01 ? ? ? ? ? ?2.585045e+00 ? ?2.666436e+00 ? ?7.865170e+00 > ? ? ? ?Atom coordinates: ? ? ? 85 ? ? ?C ? ? ? 3.750293e+00 ? ?5.961770e+00 ? ?1.261139e+01 ? ? ? ? ? ?1.984569e+00 ? ?3.154833e+00 ? ?6.673660e+00 > ? ? ? ?Atom coordinates: ? ? ? 86 ? ? ?C ? ? ? 1.250728e+00 ? ?6.946018e+00 ? ?1.273777e+01 ? ? ? ? ? ?6.618570e-01 ? ?3.675675e+00 ? ?6.740535e+00 > ? ? ? ?Atom coordinates: ? ? ? 87 ? ? ?C ? ? ? -1.995833e-01 ? 7.063968e+00 ? ?1.048893e+01 ? ? ? ? ? ?-1.056149e-01 ? 3.738091e+00 ? ?5.550504e+00 > ? ? ? ?Atom coordinates: ? ? ? 88 ? ? ?C ? ? ? -1.984661e+00 ? 6.775313e+00 ? ?2.917616e+01 ? ? ? ? ? ?-1.050237e+00 ? 3.585341e+00 ? ?1.543936e+01 > ? ? ? ?Atom coordinates: ? ? ? 89 ? ? ?C ? ? ? -3.355615e+00 ? 6.296009e+00 ? ?2.693126e+01 ? ? ? ? ? ?-1.775715e+00 ? 3.331704e+00 ? ?1.425141e+01 > ? ? ? ?Atom coordinates: ? ? ? 90 ? ? ?C ? ? ? -5.494333e+00 ? 4.646878e+00 ? ?2.705805e+01 ? ? ? ? ? ?-2.907476e+00 ? 2.459022e+00 ? ?1.431850e+01 > ? ? ? ?Atom coordinates: ? ? ? 91 ? ? ?C ? ? ? -6.318227e+00 ? 3.451607e+00 ? ?2.481988e+01 ? ? ? ? ? ?-3.343462e+00 ? 1.826512e+00 ? ?1.313412e+01 > ? ? ? ?Atom coordinates: ? ? ? 92 ? ? ?C ? ? ? -7.173872e+00 ? 9.109569e-01 ? ?2.495145e+01 ? ? ? ? ? ?-3.796250e+00 ? 4.820576e-01 ? ?1.320374e+01 > ? ? ? ?Atom coordinates: ? ? ? 93 ? ? ?C ? ? ? -7.184805e+00 ? -5.664516e-01 ? 2.268858e+01 ? ? ? ? ? ?-3.802035e+00 ? -2.997533e-01 ? 1.200628e+01 > ? ? ? ?Atom coordinates: ? ? ? 94 ? ? ?C ? ? ? -6.488991e+00 ? -3.130398e+00 ? 2.283105e+01 ? ? ? ? ? ?-3.433826e+00 ? -1.656535e+00 ? 1.208167e+01 > ? ? ? ?Atom coordinates: ? ? ? 95 ? ? ?C ? ? ? -5.712123e+00 ? -4.392296e+00 ? 2.058091e+01 ? ? ? ? ? ?-3.022725e+00 ? -2.324303e+00 ? 1.089095e+01 > ? ? ? ?Atom coordinates: ? ? ? 96 ? ? ?C ? ? ? -3.690376e+00 ? -6.156477e+00 ? 2.072896e+01 ? ? ? ? ? ?-1.952863e+00 ? -3.257867e+00 ? 1.096930e+01 > ? ? ? ?Atom coordinates: ? ? ? 97 ? ? ?C ? ? ? -2.349662e+00 ? -6.766141e+00 ? 1.850134e+01 ? ? ? ? ? ?-1.243388e+00 ? -3.580487e+00 ? 9.790487e+00 > ? ? ? ?Atom coordinates: ? ? ? 98 ? ? ?C ? ? ? 3.148529e-01 ? ?-7.122322e+00 ? 1.865238e+01 ? ? ? ? ? ?1.666130e-01 ? ?-3.768970e+00 ? 9.870414e+00 > ? ? ? ?Atom coordinates: ? ? ? 99 ? ? ?C ? ? ? 1.772915e+00 ? ?-6.871219e+00 ? 1.640745e+01 ? ? ? ? ? ?9.381864e-01 ? ?-3.636093e+00 ? 8.682446e+00 > ? ? ? ?Atom coordinates: ? ? ? 100 ? ? C ? ? ? 4.169962e+00 ? ?-5.712191e+00 ? 1.655710e+01 ? ? ? ? ? ?2.206649e+00 ? ?-3.022761e+00 ? 8.761640e+00 > ? ? ? ?Atom coordinates: ? ? ? 101 ? ? C ? ? ? 5.266126e+00 ? ?-4.712732e+00 ? 1.430231e+01 ? ? ? ? ? ?2.786714e+00 ? ?-2.493870e+00 ? 7.568457e+00 > ? ? ? ?Atom coordinates: ? ? ? 102 ? ? C ? ? ? 6.621572e+00 ? ?-2.412928e+00 ? 1.444654e+01 ? ? ? ? ? ?3.503985e+00 ? ?-1.276867e+00 ? 7.644778e+00 > ? ? ? ?Atom coordinates: ? ? ? 103 ? ? C ? ? ? 6.988391e+00 ? ?-9.885132e-01 ? 1.220448e+01 ? ? ? ? ? ?3.698097e+00 ? ?-5.230987e-01 ? 6.458333e+00 > ? ? ? ?Atom coordinates: ? ? ? 104 ? ? C ? ? ? 6.836216e+00 ? ?1.694406e+00 ? ?1.234196e+01 ? ? ? ? ? ?3.617570e+00 ? ?8.966411e-01 ? ?6.531085e+00 > ? ? ? ?Atom coordinates: ? ? ? 105 ? ? C ? ? ? 6.337148e+00 ? ?3.070396e+00 ? ?1.009615e+01 ? ? ? ? ? ?3.353474e+00 ? ?1.624784e+00 ? ?5.342650e+00 > ? ? ? ?Atom coordinates: ? ? ? 106 ? ? C ? ? ? 4.732636e+00 ? ?5.213708e+00 ? ?1.022770e+01 ? ? ? ? ? ?2.504403e+00 ? ?2.758976e+00 ? ?5.412268e+00 > ? ? ? ?Atom coordinates: ? ? ? 107 ? ? C ? ? ? 3.553290e+00 ? ?6.082988e+00 ? ?7.967603e+00 ? ? ? ? ? ?1.880320e+00 ? ?3.218979e+00 ? ?4.216274e+00 > ? ? ? ?Atom coordinates: ? ? ? 108 ? ? C ? ? ? 1.038394e+00 ? ?6.976460e+00 ? ?8.094695e+00 ? ? ? ? ? ?5.494946e-01 ? ?3.691783e+00 ? ?4.283528e+00 > ? ? ? ?Atom coordinates: ? ? ? 109 ? ? C ? ? ? -4.215020e-01 ? 7.055218e+00 ? ?5.836562e+00 ? ? ? ? ? ?-2.230493e-01 ? 3.733460e+00 ? ?3.088576e+00 > ? ? ? ?Atom coordinates: ? ? ? 110 ? ? C ? ? ? -2.199074e+00 ? 6.739038e+00 ? ?2.455476e+01 ? ? ? ? ? ?-1.163700e+00 ? 3.566146e+00 ? ?1.299382e+01 > ? ? ? ?Atom coordinates: ? ? ? 111 ? ? C ? ? ? -3.547868e+00 ? 6.159070e+00 ? ?2.228311e+01 ? ? ? ? ? ?-1.877451e+00 ? 3.259239e+00 ? ?1.179171e+01 > ? ? ? ?Atom coordinates: ? ? ? 112 ? ? C ? ? ? -5.594988e+00 ? 4.459709e+00 ? ?2.241169e+01 ? ? ? ? ? ?-2.960740e+00 ? 2.359977e+00 ? ?1.185976e+01 > ? ? ? ?Atom coordinates: ? ? ? 113 ? ? C ? ? ? -6.410964e+00 ? 3.243545e+00 ? ?2.015814e+01 ? ? ? ? ? ?-3.392536e+00 ? 1.716410e+00 ? ?1.066723e+01 > ? ? ? ?Atom coordinates: ? ? ? 114 ? ? C ? ? ? -7.177032e+00 ? 6.652208e-01 ? ?2.029047e+01 ? ? ? ? ? ?-3.797922e+00 ? 3.520197e-01 ? ?1.073725e+01 > ? ? ? ?Atom coordinates: ? ? ? 115 ? ? C ? ? ? -7.154073e+00 ? -7.977550e-01 ? 1.805575e+01 ? ? ? ? ? ?-3.785772e+00 ? -4.221537e-01 ? 9.554690e+00 > ? ? ? ?Atom coordinates: ? ? ? 116 ? ? C ? ? ? -6.365622e+00 ? -3.364936e+00 ? 1.819793e+01 ? ? ? ? ? ?-3.368542e+00 ? -1.780647e+00 ? 9.629929e+00 > ? ? ? ?Atom coordinates: ? ? ? 117 ? ? C ? ? ? -5.518979e+00 ? -4.578076e+00 ? 1.594755e+01 ? ? ? ? ? ?-2.920518e+00 ? -2.422613e+00 ? 8.439079e+00 > ? ? ? ?Atom coordinates: ? ? ? 118 ? ? C ? ? ? -3.458837e+00 ? -6.264762e+00 ? 1.609702e+01 ? ? ? ? ? ?-1.830337e+00 ? -3.315169e+00 ? 8.518177e+00 > ? ? ? ?Atom coordinates: ? ? ? 119 ? ? C ? ? ? -2.088319e+00 ? -6.837145e+00 ? 1.384674e+01 ? ? ? ? ? ?-1.105091e+00 ? -3.618061e+00 ? 7.327381e+00 > ? ? ? ?Atom coordinates: ? ? ? 120 ? ? C ? ? ? 5.733620e-01 ? ?-7.096541e+00 ? 1.399716e+01 ? ? ? ? ? ?3.034101e-01 ? ?-3.755327e+00 ? 7.406979e+00 > ? ? ? ?Atom coordinates: ? ? ? 121 ? ? C ? ? ? 2.024302e+00 ? ?-6.827219e+00 ? 1.176201e+01 ? ? ? ? ? ?1.071215e+00 ? ?-3.612809e+00 ? 6.224187e+00 > ? ? ? ?Atom coordinates: ? ? ? 122 ? ? C ? ? ? 4.396274e+00 ? ?-5.567254e+00 ? 1.191043e+01 ? ? ? ? ? ?2.326408e+00 ? ?-2.946064e+00 ? 6.302726e+00 > ? ? ? ?Atom coordinates: ? ? ? 123 ? ? C ? ? ? 5.443234e+00 ? ?-4.530371e+00 ? 9.669193e+00 ? ? ? ? ? ?2.880436e+00 ? ?-2.397369e+00 ? 5.116717e+00 > ? ? ? ?Atom coordinates: ? ? ? 124 ? ? C ? ? ? 6.721135e+00 ? ?-2.182797e+00 ? 9.813461e+00 ? ? ? ? ? ?3.556671e+00 ? ?-1.155086e+00 ? 5.193060e+00 > ? ? ? ?Atom coordinates: ? ? ? 125 ? ? C ? ? ? 7.024801e+00 ? ?-7.384395e-01 ? 7.560271e+00 ? ? ? ? ? ?3.717365e+00 ? ?-3.907653e-01 ? 4.000723e+00 > ? ? ? ?Atom coordinates: ? ? ? 126 ? ? C ? ? ? 6.784547e+00 ? ?1.919973e+00 ? ?7.697327e+00 ? ? ? ? ? ?3.590228e+00 ? ?1.016006e+00 ? ?4.073250e+00 > ? ? ? ?Atom coordinates: ? ? ? 127 ? ? C ? ? ? 6.251983e+00 ? ?3.288294e+00 ? ?5.445840e+00 ? ? ? ? ? ?3.308407e+00 ? ?1.740090e+00 ? ?2.881814e+00 > ? ? ? ?Atom coordinates: ? ? ? 128 ? ? C ? ? ? 4.572132e+00 ? ?5.377100e+00 ? ?5.576418e+00 ? ? ? ? ? ?2.419468e+00 ? ?2.845439e+00 ? ?2.950913e+00 > ? ? ? ?Atom coordinates: ? ? ? 129 ? ? C ? ? ? 3.372664e+00 ? ?6.207830e+00 ? ?3.325695e+00 ? ? ? ? ? ?1.784737e+00 ? ?3.285042e+00 ? ?1.759882e+00 > ? ? ? ?Atom coordinates: ? ? ? 130 ? ? C ? ? ? 8.163642e-01 ? ?7.019287e+00 ? ?3.452029e+00 ? ? ? ? ? ?4.320013e-01 ? ?3.714446e+00 ? ?1.826735e+00 > ? ? ? ?Atom coordinates: ? ? ? 131 ? ? C ? ? ? -6.428463e-01 ? 7.034153e+00 ? ?1.195819e+00 ? ? ? ? ? ?-3.401796e-01 ? 3.722313e+00 ? ?6.328000e-01 > ? ? ? ?Atom coordinates: ? ? ? 132 ? ? C ? ? ? -2.419996e+00 ? 6.678015e+00 ? ?1.989676e+01 ? ? ? ? ? ?-1.280607e+00 ? 3.533853e+00 ? ?1.052891e+01 > ? ? ? ?Atom coordinates: ? ? ? 133 ? ? C ? ? ? -3.732840e+00 ? 6.055172e+00 ? ?1.765178e+01 ? ? ? ? ? ?-1.975334e+00 ? 3.204259e+00 ? ?9.340918e+00 > ? ? ? ?Atom coordinates: ? ? ? 134 ? ? C ? ? ? -5.734787e+00 ? 4.273313e+00 ? ?1.777976e+01 ? ? ? ? ? ?-3.034718e+00 ? 2.261340e+00 ? ?9.408642e+00 > ? ? ? ?Atom coordinates: ? ? ? 135 ? ? C ? ? ? -6.481457e+00 ? 3.009082e+00 ? ?1.551780e+01 ? ? ? ? ? ?-3.429840e+00 ? 1.592337e+00 ? ?8.211668e+00 > ? ? ? ?Atom coordinates: ? ? ? 136 ? ? C ? ? ? -7.152973e+00 ? 4.321395e-01 ? ?1.565298e+01 ? ? ? ? ? ?-3.785190e+00 ? 2.286784e-01 ? ?8.283200e+00 > ? ? ? ?Atom coordinates: ? ? ? 137 ? ? C ? ? ? -7.096083e+00 ? -1.041561e+00 ? 1.339997e+01 ? ? ? ? ? ?-3.755085e+00 ? -5.511705e-01 ? 7.090960e+00 > ? ? ? ?Atom coordinates: ? ? ? 138 ? ? C ? ? ? -6.220648e+00 ? -3.574136e+00 ? 1.354267e+01 ? ? ? ? ? ?-3.291825e+00 ? -1.891351e+00 ? 7.166473e+00 > ? ? ? ?Atom coordinates: ? ? ? 139 ? ? C ? ? ? -5.354873e+00 ? -4.765251e+00 ? 1.130669e+01 ? ? ? ? ? ?-2.833677e+00 ? -2.521662e+00 ? 5.983241e+00 > ? ? ? ?Atom coordinates: ? ? ? 140 ? ? C ? ? ? -3.220380e+00 ? -6.395134e+00 ? 1.145511e+01 ? ? ? ? ? ?-1.704152e+00 ? -3.384159e+00 ? 6.061784e+00 > ? ? ? ?Atom coordinates: ? ? ? 141 ? ? C ? ? ? -1.830106e+00 ? -6.901214e+00 ? 9.212858e+00 ? ? ? ? ? ?-9.684504e-01 ? -3.651965e+00 ? 4.875234e+00 > ? ? ? ?Atom coordinates: ? ? ? 142 ? ? C ? ? ? 8.343779e-01 ? ?-7.076915e+00 ? 9.363967e+00 ? ? ? ? ? ?4.415338e-01 ? ?-3.744942e+00 ? 4.955198e+00 > ? ? ? ?Atom coordinates: ? ? ? 143 ? ? C ? ? ? 2.281079e+00 ? ?-6.744412e+00 ? 7.115931e+00 ? ? ? ? ? ?1.207095e+00 ? ?-3.568989e+00 ? 3.765588e+00 > ? ? ? ?Atom coordinates: ? ? ? 144 ? ? C ? ? ? 4.592225e+00 ? ?-5.409303e+00 ? 7.265372e+00 ? ? ? ? ? ?2.430101e+00 ? ?-2.862480e+00 ? 3.844669e+00 > ? ? ? ?Atom coordinates: ? ? ? 145 ? ? C ? ? ? 5.615237e+00 ? ?-4.343977e+00 ? 5.021301e+00 ? ? ? ? ? ?2.971455e+00 ? ?-2.298734e+00 ? 2.657158e+00 > ? ? ? ?Atom coordinates: ? ? ? 146 ? ? C ? ? ? 6.809962e+00 ? ?-1.946113e+00 ? 5.165596e+00 ? ? ? ? ? ?3.603677e+00 ? ?-1.029839e+00 ? 2.733516e+00 > ? ? ? ?Atom coordinates: ? ? ? 147 ? ? C ? ? ? 7.066344e+00 ? ?-5.000053e-01 ? 2.920299e+00 ? ? ? ? ? ?3.739348e+00 ? ?-2.645914e-01 ? 1.545355e+00 > ? ? ? ?Atom coordinates: ? ? ? 148 ? ? C ? ? ? 6.740801e+00 ? ?2.159096e+00 ? ?3.057303e+00 ? ? ? ? ? ?3.567078e+00 ? ?1.142544e+00 ? ?1.617855e+00 > ? ? ? ?Atom coordinates: ? ? ? 149 ? ? C ? ? ? 6.149971e+00 ? ?3.501312e+00 ? ?8.050761e-01 ? ? ? ? ? ?3.254424e+00 ? ?1.852815e+00 ? ?4.260279e-01 > ? ? ? ?Atom coordinates: ? ? ? 150 ? ? C ? ? ? 4.406306e+00 ? ?5.526324e+00 ? ?9.354203e-01 ? ? ? ? ? ?2.331717e+00 ? ?2.924404e+00 ? ?4.950031e-01 > ? ? ? ?Atom coordinates: ? ? ? 151 ? ? C ? ? ? 3.174030e+00 ? ?6.317788e+00 ? ?-1.322076e+00 ? ? ? ? ? 1.679624e+00 ? ?3.343230e+00 ? ?-6.996123e-01 > ? ? ? ?Atom coordinates: ? ? ? 152 ? ? C ? ? ? 5.992375e-01 ? ?7.038118e+00 ? ?-1.195967e+00 ? ? ? ? ? 3.171028e-01 ? ?3.724411e+00 ? ?-6.328782e-01 > ? ? ? ?Atom coordinates: ? ? ? 153 ? ? C ? ? ? -8.599017e-01 ? 7.014146e+00 ? ?-3.452416e+00 ? ? ? ? ? -4.550404e-01 ? 3.711726e+00 ? ?-1.826940e+00 > ? ? ? ?Atom coordinates: ? ? ? 154 ? ? C ? ? ? -2.609370e+00 ? 6.584876e+00 ? ?1.525212e+01 ? ? ? ? ? ?-1.380819e+00 ? 3.484566e+00 ? ?8.071072e+00 > ? ? ? ?Atom coordinates: ? ? ? 155 ? ? C ? ? ? -3.917640e+00 ? 5.932279e+00 ? ?1.299540e+01 ? ? ? ? ? ?-2.073126e+00 ? 3.139227e+00 ? ?6.876871e+00 > ? ? ? ?Atom coordinates: ? ? ? 156 ? ? C ? ? ? -5.857011e+00 ? 4.077140e+00 ? ?1.312330e+01 ? ? ? ? ? ?-3.099397e+00 ? 2.157530e+00 ? ?6.944549e+00 > ? ? ? ?Atom coordinates: ? ? ? 157 ? ? C ? ? ? -6.566644e+00 ? 2.801204e+00 ? ?1.087930e+01 ? ? ? ? ? ?-3.474918e+00 ? 1.482333e+00 ? ?5.757078e+00 > ? ? ? ?Atom coordinates: ? ? ? 158 ? ? C ? ? ? -7.154748e+00 ? 1.826460e-01 ? ?1.101432e+01 ? ? ? ? ? ?-3.786130e+00 ? 9.665210e-02 ? ?5.828529e+00 > ? ? ? ?Atom coordinates: ? ? ? 159 ? ? C ? ? ? -7.025545e+00 ? -1.283571e+00 ? 8.763757e+00 ? ? ? ? ? ?-3.717758e+00 ? -6.792365e-01 ? 4.637580e+00 > ? ? ? ?Atom coordinates: ? ? ? 160 ? ? C ? ? ? -6.070340e+00 ? -3.775599e+00 ? 8.907324e+00 ? ? ? ? ? ?-3.212286e+00 ? -1.997961e+00 ? 4.713553e+00 > ? ? ? ?Atom coordinates: ? ? ? 161 ? ? C ? ? ? -5.158433e+00 ? -4.942735e+00 ? 6.657711e+00 ? ? ? ? ? ?-2.729725e+00 ? -2.615583e+00 ? 3.523109e+00 > ? ? ? ?Atom coordinates: ? ? ? 162 ? ? C ? ? ? -2.979443e+00 ? -6.490484e+00 ? 6.806803e+00 ? ? ? ? ? ?-1.576653e+00 ? -3.434616e+00 ? 3.602005e+00 > ? ? ? ?Atom coordinates: ? ? ? 163 ? ? C ? ? ? -1.578230e+00 ? -6.965626e+00 ? 4.566934e+00 ? ? ? ? ? ?-8.351633e-01 ? -3.686050e+00 ? 2.416717e+00 > ? ? ? ?Atom coordinates: ? ? ? 164 ? ? C ? ? ? 1.102379e+00 ? ?-7.049275e+00 ? 4.717624e+00 ? ? ? ? ? ?5.833540e-01 ? ?-3.730315e+00 ? 2.496459e+00 > ? ? ? ?Atom coordinates: ? ? ? 165 ? ? C ? ? ? 2.529491e+00 ? ?-6.665516e+00 ? 2.477955e+00 ? ? ? ? ? ?1.338549e+00 ? ?-3.527239e+00 ? 1.311277e+00 > ? ? ? ?Atom coordinates: ? ? ? 166 ? ? C ? ? ? 4.803469e+00 ? ?-5.252022e+00 ? 2.626157e+00 ? ? ? ? ? ?2.541886e+00 ? ?-2.779250e+00 ? 1.389702e+00 > ? ? ? ?Atom coordinates: ? ? ? 167 ? ? C ? ? ? 5.783976e+00 ? ?-4.145423e+00 ? 3.807114e-01 ? ? ? ? ? ?3.060748e+00 ? ?-2.193663e+00 ? 2.014638e-01 > ? ? ? ?Atom coordinates: ? ? ? 168 ? ? C ? ? ? 6.888668e+00 ? ?-1.714211e+00 ? 5.243909e-01 ? ? ? ? ? ?3.645326e+00 ? ?-9.071215e-01 ? 2.774957e-01 > ? ? ? ?Atom coordinates: ? ? ? 169 ? ? C ? ? ? 7.099350e+00 ? ?-2.558600e-01 ? -1.725788e+00 ? ? ? ? ? 3.756814e+00 ? ?-1.353953e-01 ? -9.132478e-01 > ? ? ? ?Atom coordinates: ? ? ? 170 ? ? C ? ? ? 6.677189e+00 ? ?2.384508e+00 ? ?-1.589193e+00 ? ? ? ? ? 3.533416e+00 ? ?1.261827e+00 ? ?-8.409646e-01 > ? ? ? ?Atom coordinates: ? ? ? 171 ? ? C ? ? ? 6.051297e+00 ? ?3.707533e+00 ? ?-3.840427e+00 ? ? ? ? ? 3.202208e+00 ? ?1.961942e+00 ? ?-2.032266e+00 > ? ? ? ?Atom coordinates: ? ? ? 172 ? ? C ? ? ? 4.234377e+00 ? ?5.680653e+00 ? ?-3.711391e+00 ? ? ? ? ? 2.240736e+00 ? ?3.006072e+00 ? ?-1.963984e+00 > ? ? ? ?Atom coordinates: ? ? ? 173 ? ? C ? ? ? 2.980348e+00 ? ?6.424445e+00 ? ?-5.962625e+00 ? ? ? ? ? 1.577132e+00 ? ?3.399670e+00 ? ?-3.155285e+00 > ? ? ? ?Atom coordinates: ? ? ? 174 ? ? C ? ? ? 3.776718e-01 ? ?7.058384e+00 ? ?-5.836930e+00 ? ? ? ? ? 1.998553e-01 ? ?3.735136e+00 ? ?-3.088770e+00 > ? ? ? ?Atom coordinates: ? ? ? 175 ? ? C ? ? ? -1.081706e+00 ? 6.970318e+00 ? ?-8.094873e+00 ? ? ? ? ? -5.724140e-01 ? 3.688534e+00 ? ?-4.283622e+00 > ? ? ? ?Atom coordinates: ? ? ? 176 ? ? C ? ? ? -2.821473e+00 ? 6.504235e+00 ? ?1.061448e+01 ? ? ? ? ? ?-1.493059e+00 ? 3.441893e+00 ? ?5.616942e+00 > ? ? ? ?Atom coordinates: ? ? ? 177 ? ? C ? ? ? -4.095434e+00 ? 5.785938e+00 ? ?8.354738e+00 ? ? ? ? ? ?-2.167210e+00 ? 3.061786e+00 ? ?4.421137e+00 > ? ? ? ?Atom coordinates: ? ? ? 178 ? ? C ? ? ? -5.959825e+00 ? 3.876645e+00 ? ?8.484172e+00 ? ? ? ? ? ?-3.153803e+00 ? 2.051432e+00 ? ?4.489630e+00 > ? ? ? ?Atom coordinates: ? ? ? 179 ? ? C ? ? ? -6.633852e+00 ? 2.571770e+00 ? ?6.228253e+00 ? ? ? ? ? ?-3.510483e+00 ? 1.360922e+00 ? ?3.295850e+00 > ? ? ? ?Atom coordinates: ? ? ? 180 ? ? C ? ? ? -7.128953e+00 ? -5.780473e-02 ? 6.364107e+00 ? ? ? ? ? ?-3.772480e+00 ? -3.058895e-02 ? 3.367740e+00 > ? ? ? ?Atom coordinates: ? ? ? 181 ? ? C ? ? ? -6.966128e+00 ? -1.518640e+00 ? 4.119696e+00 ? ? ? ? ? ?-3.686316e+00 ? -8.036297e-01 ? 2.180049e+00 > ? ? ? ?Atom coordinates: ? ? ? 182 ? ? C ? ? ? -5.920964e+00 ? -3.989187e+00 ? 4.262887e+00 ? ? ? ? ? ?-3.133239e+00 ? -2.110987e+00 ? 2.255823e+00 > ? ? ? ?Atom coordinates: ? ? ? 183 ? ? C ? ? ? -4.967881e+00 ? -5.115301e+00 ? 2.020352e+00 ? ? ? ? ? ?-2.628889e+00 ? -2.706901e+00 ? 1.069124e+00 > ? ? ? ?Atom coordinates: ? ? ? 184 ? ? C ? ? ? -2.735421e+00 ? -6.590660e+00 ? 2.169344e+00 ? ? ? ? ? ?-1.447523e+00 ? -3.487627e+00 ? 1.147967e+00 > ? ? ? ?Atom coordinates: ? ? ? 185 ? ? C ? ? ? -1.313036e+00 ? -7.008320e+00 ? -7.539396e-02 ? ? ? ? ? -6.948286e-01 ? -3.708643e+00 ? -3.989676e-02 > ? ? ? ?Atom coordinates: ? ? ? 186 ? ? C ? ? ? 1.357395e+00 ? ?-6.999839e+00 ? 7.574557e-02 ? ? ? ? ? ?7.183023e-01 ? ?-3.704155e+00 ? 4.008283e-02 > ? ? ? ?Atom coordinates: ? ? ? 187 ? ? C ? ? ? 2.777354e+00 ? ?-6.572956e+00 ? -2.169089e+00 ? ? ? ? ? 1.469712e+00 ? ?-3.478258e+00 ? -1.147832e+00 > ? ? ? ?Atom coordinates: ? ? ? 188 ? ? C ? ? ? 5.000803e+00 ? ?-5.084358e+00 ? -2.019956e+00 ? ? ? ? ? 2.646311e+00 ? ?-2.690527e+00 ? -1.068915e+00 > ? ? ? ?Atom coordinates: ? ? ? 189 ? ? C ? ? ? 5.946894e+00 ? ?-3.952381e+00 ? -4.262551e+00 ? ? ? ? ? 3.146960e+00 ? ?-2.091510e+00 ? -2.255645e+00 > ? ? ? ?Atom coordinates: ? ? ? 190 ? ? C ? ? ? 6.974513e+00 ? ?-1.475240e+00 ? -4.119411e+00 ? ? ? ? ? 3.690753e+00 ? ?-7.806636e-01 ? -2.179898e+00 > ? ? ? ?Atom coordinates: ? ? ? 191 ? ? C ? ? ? 7.126914e+00 ? ?-1.378509e-02 ? -6.364206e+00 ? ? ? ? ? 3.771400e+00 ? ?-7.294753e-03 ? -3.367792e+00 > ? ? ? ?Atom coordinates: ? ? ? 192 ? ? C ? ? ? 6.613032e+00 ? ?2.611300e+00 ? ?-6.228375e+00 ? ? ? ? ? 3.499466e+00 ? ?1.381840e+00 ? ?-3.295914e+00 > ? ? ? ?Atom coordinates: ? ? ? 193 ? ? C ? ? ? 5.931512e+00 ? ?3.911390e+00 ? ?-8.484459e+00 ? ? ? ? ? 3.138821e+00 ? ?2.069818e+00 ? ?-4.489782e+00 > ? ? ? ?Atom coordinates: ? ? ? 194 ? ? C ? ? ? 4.057629e+00 ? ?5.809962e+00 ? ?-8.354849e+00 ? ? ? ? ? 2.147205e+00 ? ?3.074499e+00 ? ?-4.421195e+00 > ? ? ? ?Atom coordinates: ? ? ? 195 ? ? C ? ? ? 2.779377e+00 ? ?6.519854e+00 ? ?-1.061444e+01 ? ? ? ? ? 1.470783e+00 ? ?3.450158e+00 ? ?-5.616920e+00 > ? ? ? ?Atom coordinates: ? ? ? 196 ? ? C ? ? ? 1.555615e-01 ? ?7.066065e+00 ? ?-1.048918e+01 ? ? ? ? ? 8.231959e-02 ? ?3.739200e+00 ? ?-5.550636e+00 > ? ? ? ?Atom coordinates: ? ? ? 197 ? ? C ? ? ? -5.920508e-02 ? 7.047064e+00 ? ?-1.512606e+01 ? ? ? ? ? -3.132998e-02 ? 3.729146e+00 ? ?-8.004366e+00 > ? ? ? ?Atom coordinates: ? ? ? 198 ? ? C ? ? ? -2.898894e-01 ? 7.054107e+00 ? ?-1.977254e+01 ? ? ? ? ? -1.534028e-01 ? 3.732873e+00 ? ?-1.046318e+01 > ? ? ? ?Atom coordinates: ? ? ? 199 ? ? C ? ? ? -4.993982e-01 ? 7.014573e+00 ? ?-2.442936e+01 ? ? ? ? ? -2.642702e-01 ? 3.711952e+00 ? ?-1.292746e+01 > ? ? ? ?Atom coordinates: ? ? ? 200 ? ? C ? ? ? -7.132914e-01 ? 6.975721e+00 ? ?-2.905184e+01 ? ? ? ? ? -3.774576e-01 ? 3.691392e+00 ? ?-1.537357e+01 > ? ? ? ?Atom coordinates: ? ? ? 201 ? ? C ? ? ? -9.581248e-01 ? 6.919501e+00 ? ?-3.371943e+01 ? ? ? ? ? -5.070178e-01 ? 3.661642e+00 ? ?-1.784355e+01 > ? ? ? ?Atom coordinates: ? ? ? 202 ? ? C ? ? ? -3.019923e+00 ? 6.404715e+00 ? ?5.962278e+00 ? ? ? ? ? ?-1.598074e+00 ? 3.389229e+00 ? ?3.155101e+00 > ? ? ? ?Atom coordinates: ? ? ? 203 ? ? C ? ? ? -4.270960e+00 ? 5.654821e+00 ? ?3.711200e+00 ? ? ? ? ? ?-2.260095e+00 ? 2.992402e+00 ? ?1.963882e+00 > ? ? ? ?Atom coordinates: ? ? ? 204 ? ? C ? ? ? -6.078186e+00 ? 3.672103e+00 ? ?3.840598e+00 ? ? ? ? ? ?-3.216438e+00 ? 1.943193e+00 ? ?2.032357e+00 > ? ? ? ?Atom coordinates: ? ? ? 205 ? ? C ? ? ? -6.695298e+00 ? 2.343788e+00 ? ?1.589624e+00 ? ? ? ? ? ?-3.542999e+00 ? 1.240279e+00 ? ?8.411929e-01 > ? ? ? ?Atom coordinates: ? ? ? 206 ? ? C ? ? ? -7.101448e+00 ? -2.999737e-01 ? 1.726139e+00 ? ? ? ? ? ?-3.757924e+00 ? -1.587392e-01 ? 9.134336e-01 > ? ? ? ?Atom coordinates: ? ? ? 207 ? ? C ? ? ? -6.880964e+00 ? -1.758046e+00 ? -5.243017e-01 ? ? ? ? ? -3.641249e+00 ? -9.303180e-01 ? -2.774485e-01 > ? ? ? ?Atom coordinates: ? ? ? 208 ? ? C ? ? ? -5.756859e+00 ? -4.180899e+00 ? -3.804625e-01 ? ? ? ? ? -3.046399e+00 ? -2.212436e+00 ? -2.013321e-01 > ? ? ? ?Atom coordinates: ? ? ? 209 ? ? C ? ? ? -4.770831e+00 ? -5.283084e+00 ? -2.626702e+00 ? ? ? ? ? -2.524615e+00 ? -2.795688e+00 ? -1.389991e+00 > ? ? ? ?Atom coordinates: ? ? ? 210 ? ? C ? ? ? -2.487299e+00 ? -6.681003e+00 ? -2.477744e+00 ? ? ? ? ? -1.316222e+00 ? -3.535434e+00 ? -1.311166e+00 > ? ? ? ?Atom coordinates: ? ? ? 211 ? ? C ? ? ? -1.057634e+00 ? -7.055536e+00 ? -4.717471e+00 ? ? ? ? ? -5.596760e-01 ? -3.733629e+00 ? -2.496378e+00 > ? ? ? ?Atom coordinates: ? ? ? 212 ? ? C ? ? ? 1.622563e+00 ? ?-6.955268e+00 ? -4.566750e+00 ? ? ? ? ? 8.586231e-01 ? ?-3.680569e+00 ? -2.416620e+00 > ? ? ? ?Atom coordinates: ? ? ? 213 ? ? C ? ? ? 3.020462e+00 ? ?-6.471296e+00 ? -6.806420e+00 ? ? ? ? ? 1.598360e+00 ? ?-3.424463e+00 ? -3.601802e+00 > ? ? ? ?Atom coordinates: ? ? ? 214 ? ? C ? ? ? 5.190033e+00 ? ?-4.910030e+00 ? -6.657406e+00 ? ? ? ? ? 2.746447e+00 ? ?-2.598276e+00 ? -3.522948e+00 > ? ? ? ?Atom coordinates: ? ? ? 215 ? ? C ? ? ? 6.094473e+00 ? ?-3.737136e+00 ? -8.907062e+00 ? ? ? ? ? 3.225056e+00 ? ?-1.977607e+00 ? -4.713414e+00 > ? ? ? ?Atom coordinates: ? ? ? 216 ? ? C ? ? ? 7.034045e+00 ? ?-1.239320e+00 ? -8.763810e+00 ? ? ? ? ? 3.722256e+00 ? ?-6.558198e-01 ? -4.637608e+00 > ? ? ? ?Atom coordinates: ? ? ? 217 ? ? C ? ? ? 7.154529e+00 ? ?2.280415e-01 ? ?-1.101411e+01 ? ? ? ? ? 3.786014e+00 ? ?1.206744e-01 ? ?-5.828417e+00 > ? ? ? ?Atom coordinates: ? ? ? 218 ? ? C ? ? ? 6.548652e+00 ? ?2.841975e+00 ? ?-1.087908e+01 ? ? ? ? ? 3.465398e+00 ? ?1.503908e+00 ? ?-5.756960e+00 > ? ? ? ?Atom coordinates: ? ? ? 219 ? ? C ? ? ? 5.830607e+00 ? ?4.111956e+00 ? ?-1.312271e+01 ? ? ? ? ? 3.085424e+00 ? ?2.175954e+00 ? ?-6.944239e+00 > ? ? ? ?Atom coordinates: ? ? ? 220 ? ? C ? ? ? 3.876558e+00 ? ?5.951251e+00 ? ?-1.299476e+01 ? ? ? ? ? 2.051386e+00 ? ?3.149266e+00 ? ?-6.876528e+00 > ? ? ? ?Atom coordinates: ? ? ? 221 ? ? C ? ? ? 2.566068e+00 ? ?6.595384e+00 ? ?-1.525232e+01 ? ? ? ? ? 1.357905e+00 ? ?3.490127e+00 ? ?-8.071183e+00 > ? ? ? ?Atom coordinates: ? ? ? 222 ? ? C ? ? ? 3.694562e+00 ? ?6.078122e+00 ? ?-1.765188e+01 ? ? ? ? ? 1.955078e+00 ? ?3.216404e+00 ? ?-9.340973e+00 > ? ? ? ?Atom coordinates: ? ? ? 223 ? ? C ? ? ? 2.378057e+00 ? ?6.692427e+00 ? ?-1.989659e+01 ? ? ? ? ? 1.258414e+00 ? ?3.541480e+00 ? ?-1.052882e+01 > ? ? ? ?Atom coordinates: ? ? ? 224 ? ? C ? ? ? 3.509542e+00 ? ?6.182580e+00 ? ?-2.228244e+01 ? ? ? ? ? 1.857170e+00 ? ?3.271681e+00 ? ?-1.179136e+01 > ? ? ? ?Atom coordinates: ? ? ? 225 ? ? C ? ? ? 2.157327e+00 ? ?6.753581e+00 ? ?-2.455425e+01 ? ? ? ? ? 1.141608e+00 ? ?3.573841e+00 ? ?-1.299355e+01 > ? ? ? ?Atom coordinates: ? ? ? 226 ? ? C ? ? ? 3.316122e+00 ? ?6.317771e+00 ? ?-2.693111e+01 ? ? ? ? ? 1.754816e+00 ? ?3.343220e+00 ? ?-1.425133e+01 > ? ? ? ?Atom coordinates: ? ? ? 227 ? ? C ? ? ? 1.942342e+00 ? ?6.788421e+00 ? ?-2.917571e+01 ? ? ? ? ? 1.027843e+00 ? ?3.592278e+00 ? ?-1.543912e+01 > ? ? ? ?Atom coordinates: ? ? ? 228 ? ? C ? ? ? 3.111079e+00 ? ?6.350661e+00 ? ?-3.159021e+01 ? ? ? ? ? 1.646312e+00 ? ?3.360625e+00 ? ?-1.671682e+01 > ? ? ? ?Atom coordinates: ? ? ? 229 ? ? C ? ? ? 1.743443e+00 ? ?6.824869e+00 ? ?-3.382655e+01 ? ? ? ? ? 9.225901e-01 ? ?3.611565e+00 ? ?-1.790024e+01 > ? ? ? ?Atom coordinates: ? ? ? 230 ? ? C ? ? ? 2.934261e+00 ? ?6.469966e+00 ? ?-3.619297e+01 ? ? ? ? ? 1.552744e+00 ? ?3.423758e+00 ? ?-1.915250e+01 > ? ? ? ?Atom coordinates: ? ? ? 231 ? ? C ? ? ? -3.213168e+00 ? 6.297434e+00 ? ?1.322116e+00 ? ? ? ? ? ?-1.700335e+00 ? 3.332459e+00 ? ?6.996335e-01 > ? ? ? ?Atom coordinates: ? ? ? 232 ? ? C ? ? ? -4.440052e+00 ? 5.498256e+00 ? ?-9.356429e-01 ? ? ? ? ? -2.349574e+00 ? 2.909552e+00 ? ?-4.951209e-01 > ? ? ? ?Atom coordinates: ? ? ? 233 ? ? C ? ? ? -6.171173e+00 ? 3.462486e+00 ? ?-8.052513e-01 ? ? ? ? ? -3.265644e+00 ? 1.832269e+00 ? ?-4.261206e-01 > ? ? ? ?Atom coordinates: ? ? ? 234 ? ? C ? ? ? -6.753856e+00 ? 2.116235e+00 ? ?-3.057981e+00 ? ? ? ? ? -3.573986e+00 ? 1.119863e+00 ? ?-1.618214e+00 > ? ? ? ?Atom coordinates: ? ? ? 235 ? ? C ? ? ? -7.069144e+00 ? -5.449695e-01 ? -2.921126e+00 ? ? ? ? ? -3.740830e+00 ? -2.883854e-01 ? -1.545793e+00 > ? ? ? ?Atom coordinates: ? ? ? 236 ? ? C ? ? ? -6.804001e+00 ? -1.990370e+00 ? -5.165182e+00 ? ? ? ? ? -3.600522e+00 ? -1.053259e+00 ? -2.733297e+00 > ? ? ? ?Atom coordinates: ? ? ? 237 ? ? C ? ? ? -5.593397e+00 ? -4.383042e+00 ? -5.021582e+00 ? ? ? ? ? -2.959898e+00 ? -2.319406e+00 ? -2.657307e+00 > ? ? ? ?Atom coordinates: ? ? ? 238 ? ? C ? ? ? -4.562040e+00 ? -5.441174e+00 ? -7.264369e+00 ? ? ? ? ? -2.414128e+00 ? -2.879345e+00 ? -3.844138e+00 > ? ? ? ?Atom coordinates: ? ? ? 239 ? ? C ? ? ? -2.238400e+00 ? -6.757455e+00 ? -7.115224e+00 ? ? ? ? ? -1.184510e+00 ? -3.575891e+00 ? -3.765214e+00 > ? ? ? ?Atom coordinates: ? ? ? 240 ? ? C ? ? ? -7.894692e-01 ? -7.080796e+00 ? -9.363762e+00 ? ? ? ? ? -4.177691e-01 ? -3.746996e+00 ? -4.955089e+00 > ? ? ? ?Atom coordinates: ? ? ? 241 ? ? C ? ? ? 1.873694e+00 ? ?-6.888823e+00 ? -9.212534e+00 ? ? ? ? ? 9.915161e-01 ? ?-3.645408e+00 ? -4.875063e+00 > ? ? ? ?Atom coordinates: ? ? ? 242 ? ? C ? ? ? 3.260600e+00 ? ?-6.374131e+00 ? -1.145517e+01 ? ? ? ? ? 1.725435e+00 ? ?-3.373045e+00 ? -6.061816e+00 > ? ? ? ?Atom coordinates: ? ? ? 243 ? ? C ? ? ? 5.385026e+00 ? ?-4.731179e+00 ? -1.130663e+01 ? ? ? ? ? 2.849633e+00 ? ?-2.503632e+00 ? -5.983210e+00 > ? ? ? ?Atom coordinates: ? ? ? 244 ? ? C ? ? ? 6.243328e+00 ? ?-3.534726e+00 ? -1.354238e+01 ? ? ? ? ? 3.303827e+00 ? ?-1.870496e+00 ? -7.166321e+00 > ? ? ? ?Atom coordinates: ? ? ? 245 ? ? C ? ? ? 7.102998e+00 ? ?-9.964317e-01 ? -1.339968e+01 ? ? ? ? ? 3.758745e+00 ? ?-5.272890e-01 ? -7.090803e+00 > ? ? ? ?Atom coordinates: ? ? ? 246 ? ? C ? ? ? 7.150356e+00 ? ?4.774495e-01 ? ?-1.565269e+01 ? ? ? ? ? 3.783806e+00 ? ?2.526554e-01 ? ?-8.283047e+00 > ? ? ? ?Atom coordinates: ? ? ? 247 ? ? C ? ? ? 6.462770e+00 ? ?3.050089e+00 ? ?-1.551747e+01 ? ? ? ? ? 3.419951e+00 ? ?1.614038e+00 ? ?-8.211489e+00 > ? ? ? ?Atom coordinates: ? ? ? 248 ? ? C ? ? ? 5.707823e+00 ? ?4.309804e+00 ? ?-1.777953e+01 ? ? ? ? ? 3.020450e+00 ? ?2.280650e+00 ? ?-9.408519e+00 > ? ? ? ?Atom coordinates: ? ? ? 249 ? ? C ? ? ? 6.390348e+00 ? ?3.284282e+00 ? ?-2.015797e+01 ? ? ? ? ? 3.381626e+00 ? ?1.737967e+00 ? ?-1.066714e+01 > ? ? ? ?Atom coordinates: ? ? ? 250 ? ? C ? ? ? 5.566742e+00 ? ?4.495358e+00 ? ?-2.241128e+01 ? ? ? ? ? 2.945793e+00 ? ?2.378841e+00 ? ?-1.185954e+01 > ? ? ? ?Atom coordinates: ? ? ? 251 ? ? C ? ? ? 6.296159e+00 ? ?3.491405e+00 ? ?-2.481976e+01 ? ? ? ? ? 3.331784e+00 ? ?1.847572e+00 ? ?-1.313405e+01 > ? ? ? ?Atom coordinates: ? ? ? 252 ? ? C ? ? ? 5.465051e+00 ? ?4.681642e+00 ? ?-2.705796e+01 ? ? ? ? ? 2.891980e+00 ? ?2.477418e+00 ? ?-1.431846e+01 > ? ? ? ?Atom coordinates: ? ? ? 253 ? ? C ? ? ? 6.182528e+00 ? ?3.671627e+00 ? ?-2.944534e+01 ? ? ? ? ? 3.271653e+00 ? ?1.942941e+00 ? ?-1.558180e+01 > ? ? ? ?Atom coordinates: ? ? ? 254 ? ? C ? ? ? 5.289876e+00 ? ?4.820670e+00 ? ?-3.173313e+01 ? ? ? ? ? 2.799282e+00 ? ?2.550988e+00 ? ?-1.679245e+01 > ? ? ? ?Atom coordinates: ? ? ? 255 ? ? C ? ? ? 6.113481e+00 ? ?3.921329e+00 ? ?-3.412093e+01 ? ? ? ? ? 3.235115e+00 ? ?2.075078e+00 ? ?-1.805602e+01 > ? ? ? ?Atom coordinates: ? ? ? 256 ? ? C ? ? ? 5.173910e+00 ? ?5.098014e+00 ? ?-3.630350e+01 ? ? ? ? ? 2.737915e+00 ? ?2.697753e+00 ? ?-1.921098e+01 > ? ? ? ?Atom coordinates: ? ? ? 257 ? ? C ? ? ? -3.410946e+00 ? 6.186566e+00 ? ?-3.326096e+00 ? ? ? ? ? -1.804995e+00 ? 3.273790e+00 ? ?-1.760094e+00 > ? ? ? ?Atom coordinates: ? ? ? 258 ? ? C ? ? ? -4.605219e+00 ? 5.348678e+00 ? ?-5.576683e+00 ? ? ? ? ? -2.436977e+00 ? 2.830399e+00 ? ?-2.951053e+00 > ? ? ? ?Atom coordinates: ? ? ? 259 ? ? C ? ? ? -6.271883e+00 ? 3.249083e+00 ? ?-5.446108e+00 ? ? ? ? ? -3.318937e+00 ? 1.719341e+00 ? ?-2.881956e+00 > ? ? ? ?Atom coordinates: ? ? ? 260 ? ? C ? ? ? -6.796100e+00 ? 1.877780e+00 ? ?-7.697506e+00 ? ? ? ? ? -3.596341e+00 ? 9.936781e-01 ? ?-4.073344e+00 > ? ? ? ?Atom coordinates: ? ? ? 261 ? ? C ? ? ? -7.020470e+00 ? -7.821148e-01 ? -7.559822e+00 ? ? ? ? ? -3.715073e+00 ? -4.138773e-01 ? -4.000486e+00 > ? ? ? ?Atom coordinates: ? ? ? 262 ? ? C ? ? ? -6.706550e+00 ? -2.224909e+00 ? -9.813572e+00 ? ? ? ? ? -3.548953e+00 ? -1.177371e+00 ? -5.193119e+00 > ? ? ? ?Atom coordinates: ? ? ? 263 ? ? C ? ? ? -5.417433e+00 ? -4.566615e+00 ? -9.669311e+00 ? ? ? ? ? -2.866782e+00 ? -2.416549e+00 ? -5.116779e+00 > ? ? ? ?Atom coordinates: ? ? ? 264 ? ? C ? ? ? -4.364559e+00 ? -5.599673e+00 ? -1.191113e+01 ? ? ? ? ? -2.309625e+00 ? -2.963219e+00 ? -6.303098e+00 > ? ? ? ?Atom coordinates: ? ? ? 265 ? ? C ? ? ? -1.982138e+00 ? -6.841840e+00 ? -1.176262e+01 ? ? ? ? ? -1.048902e+00 ? -3.620546e+00 ? -6.224511e+00 > ? ? ? ?Atom coordinates: ? ? ? 266 ? ? C ? ? ? -5.290796e-01 ? -7.105520e+00 ? -1.399746e+01 ? ? ? ? ? -2.799769e-01 ? -3.760079e+00 ? -7.407135e+00 > ? ? ? ?Atom coordinates: ? ? ? 267 ? ? C ? ? ? 2.131196e+00 ? ?-6.824197e+00 ? -1.384651e+01 ? ? ? ? ? 1.127780e+00 ? ?-3.611209e+00 ? -7.327257e+00 > ? ? ? ?Atom coordinates: ? ? ? 268 ? ? C ? ? ? 3.497810e+00 ? ?-6.241535e+00 ? -1.609667e+01 ? ? ? ? ? 1.850961e+00 ? ?-3.302878e+00 ? -8.517990e+00 > ? ? ? ?Atom coordinates: ? ? ? 269 ? ? C ? ? ? 5.547712e+00 ? ?-4.542623e+00 ? -1.594724e+01 ? ? ? ? ? 2.935723e+00 ? ?-2.403852e+00 ? -8.438914e+00 > ? ? ? ?Atom coordinates: ? ? ? 270 ? ? C ? ? ? 6.386761e+00 ? ?-3.324384e+00 ? -1.819798e+01 ? ? ? ? ? 3.379728e+00 ? ?-1.759188e+00 ? -9.629957e+00 > ? ? ? ?Atom coordinates: ? ? ? 271 ? ? C ? ? ? 7.159112e+00 ? ?-7.524477e-01 ? -1.805571e+01 ? ? ? ? ? 3.788439e+00 ? ?-3.981782e-01 ? -9.554668e+00 > ? ? ? ?Atom coordinates: ? ? ? 272 ? ? C ? ? ? 7.172683e+00 ? ?7.105265e-01 ? ?-2.029041e+01 ? ? ? ? ? 3.795620e+00 ? ?3.759944e-01 ? ?-1.073722e+01 > ? ? ? ?Atom coordinates: ? ? ? 273 ? ? C ? ? ? 7.188235e+00 ? ?-5.209999e-01 ? -2.268851e+01 ? ? ? ? ? 3.803850e+00 ? ?-2.757013e-01 ? -1.200624e+01 > ? ? ? ?Atom coordinates: ? ? ? 274 ? ? C ? ? ? 7.167795e+00 ? ?9.563055e-01 ? ?-2.495152e+01 ? ? ? ? ? 3.793034e+00 ? ?5.060551e-01 ? ?-1.320378e+01 > ? ? ? ?Atom coordinates: ? ? ? 275 ? ? C ? ? ? 7.254129e+00 ? ?-2.648535e-01 ? -2.732608e+01 ? ? ? ? ? 3.838720e+00 ? ?-1.401544e-01 ? -1.446034e+01 > ? ? ? ?Atom coordinates: ? ? ? 276 ? ? C ? ? ? 7.120198e+00 ? ?1.195329e+00 ? ?-2.957463e+01 ? ? ? ? ? 3.767846e+00 ? ?6.325409e-01 ? ?-1.565022e+01 > ? ? ? ?Atom coordinates: ? ? ? 277 ? ? C ? ? ? 7.249584e+00 ? ?-1.794734e-02 ? -3.200065e+01 ? ? ? ? ? 3.836314e+00 ? ?-9.497325e-03 ? -1.693401e+01 > ? ? ? ?Atom coordinates: ? ? ? 278 ? ? C ? ? ? 7.203705e+00 ? ?1.418880e+00 ? ?-3.422662e+01 ? ? ? ? ? 3.812037e+00 ? ?7.508388e-01 ? ?-1.811194e+01 > ? ? ? ?Atom coordinates: ? ? ? 279 ? ? C ? ? ? 7.556127e+00 ? ?1.069906e-01 ? ?-3.654014e+01 ? ? ? ? ? 3.998530e+00 ? ?5.661699e-02 ? ?-1.933621e+01 > ? ? ? ?Atom coordinates: ? ? ? 280 ? ? C ? ? ? -3.590853e+00 ? 6.060768e+00 ? ?-7.967744e+00 ? ? ? ? ? -1.900198e+00 ? 3.207220e+00 ? ?-4.216348e+00 > ? ? ? ?Atom coordinates: ? ? ? 281 ? ? C ? ? ? -4.765088e+00 ? 5.184123e+00 ? ?-1.022795e+01 ? ? ? ? ? -2.521576e+00 ? 2.743319e+00 ? ?-5.412399e+00 > ? ? ? ?Atom coordinates: ? ? ? 282 ? ? C ? ? ? -6.356091e+00 ? 3.031115e+00 ? ?-1.009645e+01 ? ? ? ? ? -3.363499e+00 ? 1.603997e+00 ? ?-5.342809e+00 > ? ? ? ?Atom coordinates: ? ? ? 283 ? ? C ? ? ? -6.846655e+00 ? 1.652228e+00 ? ?-1.234231e+01 ? ? ? ? ? -3.623094e+00 ? 8.743213e-01 ? ?-6.531271e+00 > ? ? ? ?Atom coordinates: ? ? ? 284 ? ? C ? ? ? -6.980916e+00 ? -1.031764e+00 ? -1.220511e+01 ? ? ? ? ? -3.694141e+00 ? -5.459861e-01 ? -6.458666e+00 > ? ? ? ?Atom coordinates: ? ? ? 285 ? ? C ? ? ? -6.605263e+00 ? -2.453974e+00 ? -1.444685e+01 ? ? ? ? ? -3.495354e+00 ? -1.298587e+00 ? -7.644946e+00 > ? ? ? ?Atom coordinates: ? ? ? 286 ? ? C ? ? ? -5.239012e+00 ? -4.749190e+00 ? -1.430242e+01 ? ? ? ? ? -2.772366e+00 ? -2.513163e+00 ? -7.568516e+00 > ? ? ? ?Atom coordinates: ? ? ? 287 ? ? C ? ? ? -4.134738e+00 ? -5.740292e+00 ? -1.655665e+01 ? ? ? ? ? -2.188009e+00 ? -3.037631e+00 ? -8.761400e+00 > ? ? ? ?Atom coordinates: ? ? ? 288 ? ? C ? ? ? -1.730829e+00 ? -6.889048e+00 ? -1.640706e+01 ? ? ? ? ? -9.159153e-01 ? -3.645527e+00 ? -8.682243e+00 > ? ? ? ?Atom coordinates: ? ? ? 289 ? ? C ? ? ? -2.703179e-01 ? -7.129483e+00 ? -1.865206e+01 ? ? ? ? ? -1.430460e-01 ? -3.772760e+00 ? -9.870245e+00 > ? ? ? ?Atom coordinates: ? ? ? 290 ? ? C ? ? ? 2.392632e+00 ? ?-6.753088e+00 ? -1.850151e+01 ? ? ? ? ? 1.266127e+00 ? ?-3.573580e+00 ? -9.790575e+00 > ? ? ? ?Atom coordinates: ? ? ? 291 ? ? C ? ? ? 3.729619e+00 ? ?-6.135154e+00 ? -2.072930e+01 ? ? ? ? ? 1.973629e+00 ? ?-3.246583e+00 ? -1.096947e+01 > ? ? ? ?Atom coordinates: ? ? ? 292 ? ? C ? ? ? 5.739236e+00 ? ?-4.355621e+00 ? -2.058103e+01 ? ? ? ? ? 3.037073e+00 ? ?-2.304895e+00 ? -1.089101e+01 > ? ? ? ?Atom coordinates: ? ? ? 293 ? ? C ? ? ? 6.508503e+00 ? ?-3.089155e+00 ? -2.283116e+01 ? ? ? ? ? 3.444151e+00 ? ?-1.634711e+00 ? -1.208173e+01 > ? ? ? ?Atom coordinates: ? ? ? 294 ? ? C ? ? ? 5.912348e+00 ? ?-4.158640e+00 ? -2.524286e+01 ? ? ? ? ? 3.128680e+00 ? ?-2.200658e+00 ? -1.335795e+01 > ? ? ? ?Atom coordinates: ? ? ? 295 ? ? C ? ? ? 6.648842e+00 ? ?-2.892011e+00 ? -2.746498e+01 ? ? ? ? ? 3.518416e+00 ? ?-1.530386e+00 ? -1.453384e+01 > ? ? ? ?Atom coordinates: ? ? ? 296 ? ? C ? ? ? 6.026178e+00 ? ?-3.943153e+00 ? -2.986885e+01 ? ? ? ? ? 3.188916e+00 ? ?-2.086626e+00 ? -1.580591e+01 > ? ? ? ?Atom coordinates: ? ? ? 297 ? ? C ? ? ? 6.736621e+00 ? ?-2.657820e+00 ? -3.214187e+01 ? ? ? ? ? 3.564866e+00 ? ?-1.406458e+00 ? -1.700874e+01 > ? ? ? ?Atom coordinates: ? ? ? 298 ? ? C ? ? ? 6.262374e+00 ? ?-3.765371e+00 ? -3.451057e+01 ? ? ? ? ? 3.313905e+00 ? ?-1.992549e+00 ? -1.826221e+01 > ? ? ? ?Atom coordinates: ? ? ? 299 ? ? C ? ? ? 7.112292e+00 ? ?-2.428991e+00 ? -3.667756e+01 ? ? ? ? ? 3.763663e+00 ? ?-1.285367e+00 ? -1.940893e+01 > ? ? ? ?Atom coordinates: ? ? ? 300 ? ? C ? ? ? -1.293948e+00 ? 6.937381e+00 ? ?-1.273747e+01 ? ? ? ? ? -6.847278e-01 ? 3.671104e+00 ? ?-6.740380e+00 > ? ? ? ?Atom coordinates: ? ? ? 301 ? ? C ? ? ? -3.787656e+00 ? 5.938475e+00 ? ?-1.261163e+01 ? ? ? ? ? -2.004341e+00 ? 3.142506e+00 ? ?-6.673789e+00 > ? ? ? ?Atom coordinates: ? ? ? 302 ? ? C ? ? ? -4.916537e+00 ? 5.008808e+00 ? ?-1.486320e+01 ? ? ? ? ? -2.601719e+00 ? 2.650547e+00 ? ?-7.865267e+00 > ? ? ? ?Atom coordinates: ? ? ? 303 ? ? C ? ? ? -6.430057e+00 ? 2.811870e+00 ? ?-1.473077e+01 ? ? ? ? ? -3.402640e+00 ? 1.487977e+00 ? ?-7.795185e+00 > ? ? ? ?Atom coordinates: ? ? ? 304 ? ? C ? ? ? -6.870695e+00 ? 1.404962e+00 ? ?-1.699230e+01 ? ? ? ? ? -3.635815e+00 ? 7.434739e-01 ? ?-8.991935e+00 > ? ? ? ?Atom coordinates: ? ? ? 305 ? ? C ? ? ? -6.911497e+00 ? -1.263065e+00 ? -1.685365e+01 ? ? ? ? ? -3.657407e+00 ? -6.683850e-01 ? -8.918565e+00 > ? ? ? ?Atom coordinates: ? ? ? 306 ? ? C ? ? ? -6.515462e+00 ? -2.679370e+00 ? -1.909906e+01 ? ? ? ? ? -3.447834e+00 ? -1.417862e+00 ? -1.010679e+01 > ? ? ? ?Atom coordinates: ? ? ? 307 ? ? C ? ? ? -5.057340e+00 ? -4.942366e+00 ? -1.895535e+01 ? ? ? ? ? -2.676229e+00 ? -2.615388e+00 ? -1.003074e+01 > ? ? ? ?Atom coordinates: ? ? ? 308 ? ? C ? ? ? -3.925532e+00 ? -5.882627e+00 ? -2.118666e+01 ? ? ? ? ? -2.077302e+00 ? -3.112952e+00 ? -1.121150e+01 > ? ? ? ?Atom coordinates: ? ? ? 309 ? ? C ? ? ? -1.471924e+00 ? -6.955651e+00 ? -2.103734e+01 ? ? ? ? ? -7.789088e-01 ? -3.680772e+00 ? -1.113248e+01 > ? ? ? ?Atom coordinates: ? ? ? 310 ? ? C ? ? ? 7.661245e-03 ? ?-7.113508e+00 ? -2.329050e+01 ? ? ? ? ? 4.054156e-03 ? ?-3.764306e+00 ? -1.232480e+01 > ? ? ? ?Atom coordinates: ? ? ? 311 ? ? C ? ? ? 2.623218e+00 ? ?-6.653415e+00 ? -2.313856e+01 ? ? ? ? ? 1.388147e+00 ? ?-3.520836e+00 ? -1.224440e+01 > ? ? ? ?Atom coordinates: ? ? ? 312 ? ? C ? ? ? 3.961907e+00 ? ?-6.010836e+00 ? -2.539104e+01 ? ? ? ? ? 2.096551e+00 ? ?-3.180797e+00 ? -1.343636e+01 > ? ? ? ?Atom coordinates: ? ? ? 313 ? ? C ? ? ? 2.888367e+00 ? ?-6.571858e+00 ? -2.776717e+01 ? ? ? ? ? 1.528458e+00 ? ?-3.477678e+00 ? -1.469376e+01 > ? ? ? ?Atom coordinates: ? ? ? 314 ? ? C ? ? ? 4.167821e+00 ? ?-5.819948e+00 ? -3.001854e+01 ? ? ? ? ? 2.205516e+00 ? ?-3.079784e+00 ? -1.588513e+01 > ? ? ? ?Atom coordinates: ? ? ? 315 ? ? C ? ? ? 3.130917e+00 ? ?-6.429531e+00 ? -3.244345e+01 ? ? ? ? ? 1.656810e+00 ? ?-3.402361e+00 ? -1.716833e+01 > ? ? ? ?Atom coordinates: ? ? ? 316 ? ? C ? ? ? 4.421255e+00 ? ?-5.750910e+00 ? -3.465928e+01 ? ? ? ? ? 2.339627e+00 ? ?-3.043251e+00 ? -1.834090e+01 > ? ? ? ?Atom coordinates: ? ? ? 317 ? ? C ? ? ? 3.381540e+00 ? ?-6.596876e+00 ? -3.699330e+01 ? ? ? ? ? 1.789434e+00 ? ?-3.490916e+00 ? -1.957601e+01 > ? ? ? ?Atom coordinates: ? ? ? 318 ? ? C ? ? ? -1.513452e+00 ? 6.874615e+00 ? ?-1.739316e+01 ? ? ? ? ? -8.008843e-01 ? 3.637889e+00 ? ?-9.204064e+00 > ? ? ? ?Atom coordinates: ? ? ? 319 ? ? C ? ? ? -3.959664e+00 ? 5.797171e+00 ? ?-1.726547e+01 ? ? ? ? ? -2.095364e+00 ? 3.067731e+00 ? ?-9.136491e+00 > ? ? ? ?Atom coordinates: ? ? ? 320 ? ? C ? ? ? -5.071813e+00 ? 4.853386e+00 ? ?-1.951218e+01 ? ? ? ? ? -2.683888e+00 ? 2.568301e+00 ? ?-1.032540e+01 > ? ? ? ?Atom coordinates: ? ? ? 321 ? ? C ? ? ? -6.523407e+00 ? 2.584383e+00 ? ?-1.938098e+01 ? ? ? ? ? -3.452038e+00 ? 1.367597e+00 ? ?-1.025597e+01 > ? ? ? ?Atom coordinates: ? ? ? 322 ? ? C ? ? ? -6.898600e+00 ? 1.169019e+00 ? ?-2.162120e+01 ? ? ? ? ? -3.650582e+00 ? 6.186184e-01 ? ?-1.144145e+01 > ? ? ? ?Atom coordinates: ? ? ? 323 ? ? C ? ? ? -6.850911e+00 ? -1.502715e+00 ? -2.148248e+01 ? ? ? ? ? -3.625346e+00 ? -7.952026e-01 ? -1.136804e+01 > ? ? ? ?Atom coordinates: ? ? ? 324 ? ? C ? ? ? -6.377290e+00 ? -2.907301e+00 ? -2.374355e+01 ? ? ? ? ? -3.374716e+00 ? -1.538477e+00 ? -1.256455e+01 > ? ? ? ?Atom coordinates: ? ? ? 325 ? ? C ? ? ? -4.860632e+00 ? -5.089705e+00 ? -2.359812e+01 ? ? ? ? ? -2.572136e+00 ? -2.693356e+00 ? -1.248759e+01 > ? ? ? ?Atom coordinates: ? ? ? 326 ? ? C ? ? ? -3.713397e+00 ? -6.023691e+00 ? -2.584793e+01 ? ? ? ? ? -1.965045e+00 ? -3.187600e+00 ? -1.367813e+01 > ? ? ? ?Atom coordinates: ? ? ? 327 ? ? C ? ? ? -1.207283e+00 ? -7.013360e+00 ? -2.569871e+01 ? ? ? ? ? -6.388667e-01 ? -3.711310e+00 ? -1.359917e+01 > ? ? ? ?Atom coordinates: ? ? ? 328 ? ? C ? ? ? 2.585412e-01 ? ?-7.124467e+00 ? -2.791903e+01 ? ? ? ? ? 1.368141e-01 ? ?-3.770105e+00 ? -1.477411e+01 > ? ? ? ?Atom coordinates: ? ? ? 329 ? ? C ? ? ? -9.527280e-01 ? -6.992594e+00 ? -3.033178e+01 ? ? ? ? ? -5.041620e-01 ? -3.700321e+00 ? -1.605089e+01 > ? ? ? ?Atom coordinates: ? ? ? 330 ? ? C ? ? ? 5.164389e-01 ? ?-7.078809e+00 ? -3.259816e+01 ? ? ? ? ? 2.732877e-01 ? ?-3.745944e+00 ? -1.725020e+01 > ? ? ? ?Atom coordinates: ? ? ? 331 ? ? C ? ? ? -6.791368e-01 ? -7.086656e+00 ? -3.497022e+01 ? ? ? ? ? -3.593837e-01 ? -3.750097e+00 ? -1.850544e+01 > ? ? ? ?Atom coordinates: ? ? ? 332 ? ? C ? ? ? 9.028083e-01 ? ?-7.263862e+00 ? -3.714212e+01 ? ? ? ? ? 4.777456e-01 ? ?-3.843870e+00 ? -1.965476e+01 > ? ? ? ?Atom coordinates: ? ? ? 333 ? ? C ? ? ? -1.725317e+00 ? 6.800994e+00 ? ?-2.202194e+01 ? ? ? ? ? -9.129985e-01 ? 3.598931e+00 ? ?-1.165351e+01 > ? ? ? ?Atom coordinates: ? ? ? 334 ? ? C ? ? ? -4.130084e+00 ? 5.651991e+00 ? ?-2.189452e+01 ? ? ? ? ? -2.185546e+00 ? 2.990905e+00 ? ?-1.158608e+01 > ? ? ? ?Atom coordinates: ? ? ? 335 ? ? C ? ? ? -5.211256e+00 ? 4.651024e+00 ? ?-2.416355e+01 ? ? ? ? ? -2.757678e+00 ? 2.461216e+00 ? ?-1.278680e+01 > ? ? ? ?Atom coordinates: ? ? ? 336 ? ? C ? ? ? -6.569059e+00 ? 2.361001e+00 ? ?-2.403029e+01 ? ? ? ? ? -3.476196e+00 ? 1.249388e+00 ? ?-1.271628e+01 > ? ? ? ?Atom coordinates: ? ? ? 337 ? ? C ? ? ? -6.937176e+00 ? 9.404218e-01 ? ?-2.628015e+01 ? ? ? ? ? -3.670995e+00 ? 4.976498e-01 ? ?-1.390685e+01 > ? ? ? ?Atom coordinates: ? ? ? 338 ? ? C ? ? ? -6.792372e+00 ? -1.753730e+00 ? -2.614216e+01 ? ? ? ? ? -3.594368e+00 ? -9.280339e-01 ? -1.383384e+01 > ? ? ? ?Atom coordinates: ? ? ? 339 ? ? C ? ? ? -6.268796e+00 ? -3.121074e+00 ? -2.836915e+01 ? ? ? ? ? -3.317304e+00 ? -1.651601e+00 ? -1.501231e+01 > ? ? ? ?Atom coordinates: ? ? ? 340 ? ? C ? ? ? -4.665646e+00 ? -5.269021e+00 ? -2.822335e+01 ? ? ? ? ? -2.468954e+00 ? -2.788246e+00 ? -1.493515e+01 > ? ? ? ?Atom coordinates: ? ? ? 341 ? ? C ? ? ? -3.438934e+00 ? -6.105447e+00 ? -3.048193e+01 ? ? ? ? ? -1.819805e+00 ? -3.230864e+00 ? -1.613034e+01 > ? ? ? ?Atom coordinates: ? ? ? 342 ? ? C ? ? ? -4.427615e+00 ? -5.415962e+00 ? -3.290003e+01 ? ? ? ? ? -2.342993e+00 ? -2.866004e+00 ? -1.740995e+01 > ? ? ? ?Atom coordinates: ? ? ? 343 ? ? C ? ? ? -3.253019e+00 ? -6.274240e+00 ? -3.511942e+01 ? ? ? ? ? -1.721424e+00 ? -3.320185e+00 ? -1.858439e+01 > ? ? ? ?Atom coordinates: ? ? ? 344 ? ? C ? ? ? -4.466007e+00 ? -5.688701e+00 ? -3.745697e+01 ? ? ? ? ? -2.363309e+00 ? -3.010331e+00 ? -1.982137e+01 > ? ? ? ?Atom coordinates: ? ? ? 345 ? ? C ? ? ? -1.932494e+00 ? 6.759337e+00 ? ?-2.667615e+01 ? ? ? ? ? -1.022632e+00 ? 3.576887e+00 ? ?-1.411641e+01 > ? ? ? ?Atom coordinates: ? ? ? 346 ? ? C ? ? ? -4.327889e+00 ? 5.512584e+00 ? ?-2.655107e+01 ? ? ? ? ? -2.290220e+00 ? 2.917134e+00 ? ?-1.405022e+01 > ? ? ? ?Atom coordinates: ? ? ? 347 ? ? C ? ? ? -5.347273e+00 ? 4.470558e+00 ? ?-2.878742e+01 ? ? ? ? ? -2.829655e+00 ? 2.365717e+00 ? ?-1.523364e+01 > ? ? ? ?Atom coordinates: ? ? ? 348 ? ? C ? ? ? -6.634921e+00 ? 2.129227e+00 ? ?-2.865398e+01 ? ? ? ? ? -3.511049e+00 ? 1.126739e+00 ? ?-1.516303e+01 > ? ? ? ?Atom coordinates: ? ? ? 349 ? ? C ? ? ? -6.890649e+00 ? 6.742436e-01 ? ?-3.092295e+01 ? ? ? ? ? -3.646374e+00 ? 3.567944e-01 ? ?-1.636372e+01 > ? ? ? ?Atom coordinates: ? ? ? 350 ? ? C ? ? ? -6.660166e+00 ? -1.956654e+00 ? -3.078254e+01 ? ? ? ? ? -3.524408e+00 ? -1.035417e+00 ? -1.628942e+01 > ? ? ? ?Atom coordinates: ? ? ? 351 ? ? C ? ? ? -6.122976e+00 ? -3.317164e+00 ? -3.304840e+01 ? ? ? ? ? -3.240139e+00 ? -1.755367e+00 ? -1.748846e+01 > ? ? ? ?Atom coordinates: ? ? ? 352 ? ? C ? ? ? -6.619580e+00 ? -2.221244e+00 ? -3.541866e+01 ? ? ? ? ? -3.502931e+00 ? -1.175432e+00 ? -1.874275e+01 > ? ? ? ?Atom coordinates: ? ? ? 353 ? ? C ? ? ? -6.117978e+00 ? -3.730080e+00 ? -3.759981e+01 ? ? ? ? ? -3.237494e+00 ? -1.973873e+00 ? -1.989696e+01 > ? ? ? ?Atom coordinates: ? ? ? 354 ? ? C ? ? ? -2.144343e+00 ? 6.622415e+00 ? ?-3.132660e+01 ? ? ? ? ? -1.134737e+00 ? 3.504431e+00 ? ?-1.657732e+01 > ? ? ? ?Atom coordinates: ? ? ? 355 ? ? C ? ? ? -4.447908e+00 ? 5.322145e+00 ? ?-3.120104e+01 ? ? ? ? ? -2.353731e+00 ? 2.816358e+00 ? ?-1.651088e+01 > ? ? ? ?Atom coordinates: ? ? ? 356 ? ? C ? ? ? -5.449524e+00 ? 4.279756e+00 ? ?-3.346751e+01 ? ? ? ? ? -2.883764e+00 ? 2.264749e+00 ? ?-1.771025e+01 > ? ? ? ?Atom coordinates: ? ? ? 357 ? ? C ? ? ? -6.669458e+00 ? 1.868189e+00 ? ?-3.333122e+01 ? ? ? ? ? -3.529325e+00 ? 9.886029e-01 ? ?-1.763812e+01 > ? ? ? ?Atom coordinates: ? ? ? 358 ? ? C ? ? ? -6.949782e+00 ? 4.486251e-01 ? ?-3.555773e+01 ? ? ? ? ? -3.677666e+00 ? 2.374022e-01 ? ?-1.881634e+01 > ? ? ? ?Atom coordinates: ? ? ? 359 ? ? C ? ? ? -6.917027e+00 ? 1.808062e+00 ? ?-3.789595e+01 ? ? ? ? ? -3.660333e+00 ? 9.567850e-01 ? ?-2.005367e+01 > ? ? ? ?Atom coordinates: ? ? ? 360 ? ? C ? ? ? -2.337897e+00 ? 6.564522e+00 ? ?-3.596410e+01 ? ? ? ? ? -1.237162e+00 ? 3.473795e+00 ? ?-1.903138e+01 > ? ? ? ?Atom coordinates: ? ? ? 361 ? ? C ? ? ? -1.058712e+00 ? 7.100466e+00 ? ?-3.830239e+01 ? ? ? ? ? -5.602461e-01 ? 3.757405e+00 ? ?-2.026875e+01 > ? ? ? ?Atom coordinates: ? ? ? 362 ? ? C ? ? ? -4.626675e+00 ? 5.176092e+00 ? ?-3.583845e+01 ? ? ? ? ? -2.448331e+00 ? 2.739070e+00 ? ?-1.896489e+01 > ? ? ? ?Atom coordinates: ? ? ? 363 ? ? C ? ? ? -5.805017e+00 ? 4.110864e+00 ? ?-3.802964e+01 ? ? ? ? ? -3.071883e+00 ? 2.175375e+00 ? ?-2.012442e+01 > ? ? ? ?Atom coordinates: ? ? ? 364 ? ? C ? ? ? -1.535805e+00 ? 7.067726e+00 ? ?3.841573e+01 ? ? ? ? ? ?-8.127128e-01 ? 3.740080e+00 ? ?2.032873e+01 > ? ? ? ?Atom coordinates: ? ? ? 365 ? ? C ? ? ? 1.491989e+00 ? ?7.078327e+00 ? ?-3.841558e+01 ? ? ? ? ? 7.895268e-01 ? ?3.745689e+00 ? ?-2.032865e+01 > ? ? ? ?Atom coordinates: ? ? ? 366 ? ? H ? ? ? 2.143724e+00 ? ?7.458178e+00 ? ?4.000145e+01 ? ? ? ? ? ?1.134410e+00 ? ?3.946698e+00 ? ?2.116785e+01 > ? ? ? ?Atom coordinates: ? ? ? 367 ? ? H ? ? ? 7.702507e+00 ? ?9.683483e-01 ? ?3.959008e+01 ? ? ? ? ? ?4.075991e+00 ? ?5.124278e-01 ? ?2.095017e+01 > ? ? ? ?Atom coordinates: ? ? ? 368 ? ? H ? ? ? 5.654423e+00 ? ?5.156895e+00 ? ?3.983249e+01 ? ? ? ? ? ?2.992192e+00 ? ?2.728911e+00 ? ?2.107845e+01 > ? ? ? ?Atom coordinates: ? ? ? 369 ? ? H ? ? ? 4.002333e+00 ? ?-6.732692e+00 ? 3.915498e+01 ? ? ? ? ? ?2.117943e+00 ? ?-3.562787e+00 ? 2.071992e+01 > ? ? ? ?Atom coordinates: ? ? ? 370 ? ? H ? ? ? 6.989735e+00 ? ?-3.162708e+00 ? 3.941250e+01 ? ? ? ? ? ?3.698808e+00 ? ?-1.673633e+00 ? 2.085620e+01 > ? ? ? ?Atom coordinates: ? ? ? 371 ? ? H ? ? ? -4.520036e+00 ? -6.609989e+00 ? 3.869383e+01 ? ? ? ? ? ?-2.391900e+00 ? -3.497855e+00 ? 2.047589e+01 > ? ? ? ?Atom coordinates: ? ? ? 372 ? ? H ? ? ? -2.593079e-02 ? -7.795086e+00 ? 3.896257e+01 ? ? ? ? ? ?-1.372198e-02 ? -4.124982e+00 ? 2.061810e+01 > ? ? ? ?Atom coordinates: ? ? ? 373 ? ? H ? ? ? -8.046212e+00 ? 1.119268e+00 ? ?3.824800e+01 ? ? ? ? ? ?-4.257872e+00 ? 5.922913e-01 ? ?2.023997e+01 > ? ? ? ?Atom coordinates: ? ? ? 374 ? ? H ? ? ? -7.229399e+00 ? -3.455341e+00 ? 3.849467e+01 ? ? ? ? ? ?-3.825633e+00 ? -1.828488e+00 ? 2.037050e+01 > ? ? ? ?Atom coordinates: ? ? ? 375 ? ? H ? ? ? -6.045004e+00 ? 4.654098e+00 ? ?3.814765e+01 ? ? ? ? ? ?-3.198878e+00 ? 2.462843e+00 ? ?2.018686e+01 > ? ? ? ?Atom coordinates: ? ? ? 376 ? ? H ? ? ? 6.016400e+00 ? ?4.693454e+00 ? ?-3.814731e+01 ? ? ? ? ? 3.183742e+00 ? ?2.483669e+00 ? ?-2.018669e+01 > ? ? ? ?Atom coordinates: ? ? ? 377 ? ? H ? ? ? 8.036738e+00 ? ?1.170318e+00 ? ?-3.824845e+01 ? ? ? ? ? 4.252858e+00 ? ?6.193057e-01 ? ?-2.024021e+01 > ? ? ? ?Atom coordinates: ? ? ? 378 ? ? H ? ? ? 7.248844e+00 ? ?-3.409305e+00 ? -3.849497e+01 ? ? ? ? ? 3.835923e+00 ? ?-1.804127e+00 ? -2.037066e+01 > ? ? ? ?Atom coordinates: ? ? ? 379 ? ? H ? ? ? 4.561012e+00 ? ?-6.582609e+00 ? -3.869381e+01 ? ? ? ? ? 2.413583e+00 ? ?-3.483367e+00 ? -2.047588e+01 > ? ? ? ?Atom coordinates: ? ? ? 380 ? ? H ? ? ? 7.470027e-02 ? ?-7.797571e+00 ? -3.896240e+01 ? ? ? ? ? 3.952968e-02 ? ?-4.126297e+00 ? -2.061801e+01 > ? ? ? ?Atom coordinates: ? ? ? 381 ? ? H ? ? ? -3.961118e+00 ? -6.759366e+00 ? -3.915467e+01 ? ? ? ? ? -2.096133e+00 ? -3.576903e+00 ? -2.071976e+01 > ? ? ? ?Atom coordinates: ? ? ? 382 ? ? H ? ? ? -6.967893e+00 ? -3.206120e+00 ? -3.941287e+01 ? ? ? ? ? -3.687250e+00 ? -1.696606e+00 ? -2.085639e+01 > ? ? ? ?Atom coordinates: ? ? ? 383 ? ? H ? ? ? -7.705347e+00 ? 9.184533e-01 ? ?-3.959082e+01 ? ? ? ? ? -4.077494e+00 ? 4.860246e-01 ? ?-2.095056e+01 > ? ? ? ?Atom coordinates: ? ? ? 384 ? ? H ? ? ? -2.189632e+00 ? 7.443004e+00 ? ?-4.000190e+01 ? ? ? ? ? -1.158703e+00 ? 3.938668e+00 ? ?-2.116809e+01 > ? ? ? ?Atom coordinates: ? ? ? 385 ? ? H ? ? ? -5.683791e+00 ? 5.119674e+00 ? ?-3.983318e+01 ? ? ? ? ? -3.007732e+00 ? 2.709215e+00 ? ?-2.107881e+01 > ? ? ? ?Atom coordinates: ? ? ? 386 ? ? H ? ? ? -2.546179e+00 ? 7.380162e+00 ? ?4.019623e+01 ? ? ? ? ? ?-1.347380e+00 ? 3.905413e+00 ? ?2.127093e+01 > ? ? ? ?Atom coordinates: ? ? ? 387 ? ? H ? ? ? 2.500159e+00 ? ?7.397625e+00 ? ?-4.019587e+01 ? ? ? ? ? 1.323027e+00 ? ?3.914655e+00 ? ?-2.127074e+01 > ? ? ? ?Atom coordinates: ? ? ? 388 ? ? C ? ? ? 5.320838e+00 ? ?1.239826e+01 ? ?-1.359528e+01 ? ? ? ? ? 2.815666e+00 ? ?6.560875e+00 ? ?-7.194310e+00 > ? ? ? ?Atom coordinates: ? ? ? 389 ? ? C ? ? ? 4.590027e+00 ? ?1.274356e+01 ? ?-1.113817e+01 ? ? ? ? ? 2.428937e+00 ? ?6.743600e+00 ? ?-5.894064e+00 > ? ? ? ?Atom coordinates: ? ? ? 390 ? ? C ? ? ? 6.394253e+00 ? ?1.187279e+01 ? ?-9.354408e+00 ? ? ? ? ? 3.383693e+00 ? ?6.282811e+00 ? ?-4.950139e+00 > ? ? ? ?Atom coordinates: ? ? ? 391 ? ? C ? ? ? 8.378686e+00 ? ?1.061908e+01 ? ?-1.044431e+01 ? ? ? ? ? 4.433810e+00 ? ?5.619377e+00 ? ?-5.526890e+00 > ? ? ? ?Atom coordinates: ? ? ? 392 ? ? S ? ? ? 8.218002e+00 ? ?1.076518e+01 ? ?-1.377028e+01 ? ? ? ? ? 4.348779e+00 ? ?5.696687e+00 ? ?-7.286919e+00 > ? ? ? ?Atom coordinates: ? ? ? 393 ? ? H ? ? ? 2.767897e+00 ? ?1.353081e+01 ? ?-1.055222e+01 ? ? ? ? ? 1.464708e+00 ? ?7.160197e+00 ? ?-5.583996e+00 > ? ? ? ?Atom coordinates: ? ? ? 394 ? ? H ? ? ? 6.110320e+00 ? ?1.208522e+01 ? ?-7.311794e+00 ? ? ? ? ? 3.233442e+00 ? ?6.395221e+00 ? ?-3.869235e+00 > ? ? ? ?Atom coordinates: ? ? ? 395 ? ? C ? ? ? -5.347779e+00 ? 1.237837e+01 ? ?-2.338442e+01 ? ? ? ? ? -2.829923e+00 ? 6.550352e+00 ? ?-1.237450e+01 > ? ? ? ?Atom coordinates: ? ? ? 396 ? ? C ? ? ? -6.121443e+00 ? 1.207164e+01 ? ?-2.095834e+01 ? ? ? ? ? -3.239328e+00 ? 6.388038e+00 ? ?-1.109068e+01 > ? ? ? ?Atom coordinates: ? ? ? 397 ? ? C ? ? ? -4.251593e+00 ? 1.278735e+01 ? ?-1.915956e+01 ? ? ? ? ? -2.249846e+00 ? 6.766773e+00 ? ?-1.013880e+01 > ? ? ? ?Atom coordinates: ? ? ? 398 ? ? C ? ? ? -1.980447e+00 ? 1.337758e+01 ? ?-2.024866e+01 ? ? ? ? ? -1.048008e+00 ? 7.079108e+00 ? ?-1.071513e+01 > ? ? ? ?Atom coordinates: ? ? ? 399 ? ? S ? ? ? -2.216428e+00 ? 1.335482e+01 ? ?-2.358188e+01 ? ? ? ? ? -1.172883e+00 ? 7.067069e+00 ? ?-1.247899e+01 > ? ? ? ?Atom coordinates: ? ? ? 400 ? ? H ? ? ? -6.483791e+00 ? 1.198502e+01 ? ?-2.507436e+01 ? ? ? ? ? -3.431074e+00 ? 6.342198e+00 ? ?-1.326878e+01 > ? ? ? ?Atom coordinates: ? ? ? 401 ? ? H ? ? ? -7.956863e+00 ? 1.129399e+01 ? ?-2.040050e+01 ? ? ? ? ? -4.210590e+00 ? 5.976524e+00 ? ?-1.079548e+01 > ? ? ? ?Atom coordinates: ? ? ? 402 ? ? H ? ? ? -4.607855e+00 ? 1.272923e+01 ? ?-1.711735e+01 ? ? ? ? ? -2.438372e+00 ? 6.736017e+00 ? ?-9.058110e+00 > ? ? ? ?Atom coordinates: ? ? ? 403 ? ? C ? ? ? 1.267452e+01 ? ?4.633048e+00 ? ?-3.792688e+00 ? ? ? ? ? 6.707068e+00 ? ?2.451703e+00 ? ?-2.007004e+00 > ? ? ? ?Atom coordinates: ? ? ? 404 ? ? C ? ? ? 1.242542e+01 ? ?5.401707e+00 ? ?-1.335380e+00 ? ? ? ? ? 6.575250e+00 ? ?2.858460e+00 ? ?-7.066524e-01 > ? ? ? ?Atom coordinates: ? ? ? 405 ? ? C ? ? ? 1.302768e+01 ? ?3.491091e+00 ? ?4.482588e-01 ? ? ? ? ? ?6.893952e+00 ? ?1.847406e+00 ? ?2.372084e-01 > ? ? ? ?Atom coordinates: ? ? ? 406 ? ? C ? ? ? 1.347687e+01 ? ?1.187141e+00 ? ?-6.413339e-01 ? ? ? ? ? 7.131652e+00 ? ?6.282078e-01 ? ?-3.393793e-01 > ? ? ? ?Atom coordinates: ? ? ? 407 ? ? S ? ? ? 1.347277e+01 ? ?1.404868e+00 ? ?-3.967445e+00 ? ? ? ? ? 7.129482e+00 ? ?7.434243e-01 ? ?-2.099481e+00 > ? ? ? ?Atom coordinates: ? ? ? 408 ? ? H ? ? ? 1.174882e+01 ? ?7.268286e+00 ? ?-7.485864e-01 ? ? ? ? ? 6.217206e+00 ? ?3.846211e+00 ? ?-3.961349e-01 > ? ? ? ?Atom coordinates: ? ? ? 409 ? ? H ? ? ? 1.298739e+01 ? ?3.843749e+00 ? ?2.490820e+00 ? ? ? ? ? ?6.872629e+00 ? ?2.034024e+00 ? ?1.318085e+00 > ? ? ? ?Atom coordinates: ? ? ? 410 ? ? C ? ? ? 3.897758e-01 ? ?1.351796e+01 ? ?-1.896371e+01 ? ? ? ? ? 2.062605e-01 ? ?7.153395e+00 ? ?-1.003516e+01 > ? ? ? ?Atom coordinates: ? ? ? 411 ? ? C ? ? ? 2.715291e+00 ? ?1.320810e+01 ? ?-2.005367e+01 ? ? ? ? ? 1.436870e+00 ? ?6.989427e+00 ? ?-1.061195e+01 > ? ? ? ?Atom coordinates: ? ? ? 412 ? ? C ? ? ? 4.658250e+00 ? ?1.271980e+01 ? ?-1.826961e+01 ? ? ? ? ? 2.465040e+00 ? ?6.731031e+00 ? ?-9.667863e+00 > ? ? ? ?Atom coordinates: ? ? ? 413 ? ? C ? ? ? 3.875972e+00 ? ?1.292247e+01 ? ?-1.581271e+01 ? ? ? ? ? 2.051076e+00 ? ?6.838275e+00 ? ?-8.367726e+00 > ? ? ? ?Atom coordinates: ? ? ? 414 ? ? S ? ? ? 6.056723e-01 ? ?1.352565e+01 ? ?-1.563809e+01 ? ? ? ? ? 3.205080e-01 ? ?7.157467e+00 ? ?-8.275323e+00 > ? ? ? ?Atom coordinates: ? ? ? 415 ? ? H ? ? ? 3.069080e+00 ? ?1.318981e+01 ? ?-2.209646e+01 ? ? ? ? ? 1.624087e+00 ? ?6.979749e+00 ? ?-1.169294e+01 > ? ? ? ?Atom coordinates: ? ? ? 416 ? ? H ? ? ? 6.561234e+00 ? ?1.215477e+01 ? ?-1.885631e+01 ? ? ? ? ? 3.472055e+00 ? ?6.432025e+00 ? ?-9.978332e+00 > ? ? ? ?Atom coordinates: ? ? ? 417 ? ? C ? ? ? 1.010698e+01 ? ?8.991359e+00 ? ?-9.161071e+00 ? ? ? ? ? 5.348382e+00 ? ?4.758022e+00 ? ?-4.847830e+00 > ? ? ? ?Atom coordinates: ? ? ? 418 ? ? C ? ? ? 1.147761e+01 ? ?7.085866e+00 ? ?-1.025070e+01 ? ? ? ? ? 6.073688e+00 ? ?3.749679e+00 ? ?-5.424434e+00 > ? ? ? ?Atom coordinates: ? ? ? 419 ? ? C ? ? ? 1.245441e+01 ? ?5.336789e+00 ? ?-8.467044e+00 ? ? ? ? ? 6.590591e+00 ? ?2.824107e+00 ? ?-4.480567e+00 > ? ? ? ?Atom coordinates: ? ? ? 420 ? ? C ? ? ? 1.206568e+01 ? ?6.045090e+00 ? ?-6.009806e+00 ? ? ? ? ? 6.384881e+00 ? ?3.198924e+00 ? ?-3.180252e+00 > ? ? ? ?Atom coordinates: ? ? ? 421 ? ? S ? ? ? 1.026097e+01 ? ?8.838989e+00 ? ?-5.835077e+00 ? ? ? ? ? 5.429869e+00 ? ?4.677392e+00 ? ?-3.087789e+00 > ? ? ? ?Atom coordinates: ? ? ? 422 ? ? H ? ? ? 1.170598e+01 ? ?6.814860e+00 ? ?-1.229334e+01 ? ? ? ? ? 6.194539e+00 ? ?3.606268e+00 ? ?-6.505354e+00 > ? ? ? ?Atom coordinates: ? ? ? 423 ? ? H ? ? ? 1.334963e+01 ? ?3.564396e+00 ? ?-9.054152e+00 ? ? ? ? ? 7.064319e+00 ? ?1.886197e+00 ? ?-4.791251e+00 > ? ? ? ?Atom coordinates: ? ? ? 424 ? ? C ? ? ? 1.347807e+01 ? ?-1.187431e+00 ? 6.413852e-01 ? ? ? ? ? ?7.132286e+00 ? ?-6.283615e-01 ? 3.394064e-01 > ? ? ? ?Atom coordinates: ? ? ? 425 ? ? C ? ? ? 1.302989e+01 ? ?-3.491749e+00 ? -4.483782e-01 ? ? ? ? ? 6.895123e+00 ? ?-1.847754e+00 ? -2.372715e-01 > ? ? ? ?Atom coordinates: ? ? ? 426 ? ? C ? ? ? 1.242634e+01 ? ?-5.402016e+00 ? 1.335095e+00 ? ? ? ? ? ?6.575738e+00 ? ?-2.858624e+00 ? 7.065021e-01 > ? ? ? ?Atom coordinates: ? ? ? 427 ? ? C ? ? ? 1.267476e+01 ? ?-4.633540e+00 ? 3.792421e+00 ? ? ? ? ? ?6.707194e+00 ? ?-2.451964e+00 ? 2.006863e+00 > ? ? ? ?Atom coordinates: ? ? ? 428 ? ? S ? ? ? 1.347325e+01 ? ?-1.404533e+00 ? 3.967315e+00 ? ? ? ? ? ?7.129737e+00 ? ?-7.432468e-01 ? 2.099413e+00 > ? ? ? ?Atom coordinates: ? ? ? 429 ? ? H ? ? ? 1.299104e+01 ? ?-3.844128e+00 ? -2.490989e+00 ? ? ? ? ? 6.874562e+00 ? ?-2.034225e+00 ? -1.318174e+00 > ? ? ? ?Atom coordinates: ? ? ? 430 ? ? H ? ? ? 1.174980e+01 ? ?-7.268869e+00 ? 7.479903e-01 ? ? ? ? ? ?6.217724e+00 ? ?-3.846520e+00 ? 3.958194e-01 > ? ? ? ?Atom coordinates: ? ? ? 431 ? ? S ? ? ? -2.215626e+00 ? -1.335522e+01 ? 2.358235e+01 ? ? ? ? ? ?-1.172459e+00 ? -7.067277e+00 ? 1.247924e+01 > ? ? ? ?Atom coordinates: ? ? ? 432 ? ? C ? ? ? -5.347957e+00 ? -1.238065e+01 ? 2.338532e+01 ? ? ? ? ? ?-2.830017e+00 ? -6.551558e+00 ? 1.237498e+01 > ? ? ? ?Atom coordinates: ? ? ? 433 ? ? C ? ? ? -6.121857e+00 ? -1.207320e+01 ? 2.095953e+01 ? ? ? ? ? ?-3.239547e+00 ? -6.388861e+00 ? 1.109130e+01 > ? ? ? ?Atom coordinates: ? ? ? 434 ? ? C ? ? ? -1.980054e+00 ? -1.337629e+01 ? 2.024895e+01 ? ? ? ? ? ?-1.047799e+00 ? -7.078430e+00 ? 1.071528e+01 > ? ? ? ?Atom coordinates: ? ? ? 435 ? ? C ? ? ? 2.715610e+00 ? ?-1.320887e+01 ? 2.005343e+01 ? ? ? ? ? ?1.437039e+00 ? ?-6.989834e+00 ? 1.061182e+01 > ? ? ? ?Atom coordinates: ? ? ? 436 ? ? C ? ? ? -4.251855e+00 ? -1.278856e+01 ? 1.916028e+01 ? ? ? ? ? ?-2.249985e+00 ? -6.767413e+00 ? 1.013918e+01 > ? ? ? ?Atom coordinates: ? ? ? 437 ? ? C ? ? ? 3.898294e-01 ? ?-1.351891e+01 ? 1.896378e+01 ? ? ? ? ? ?2.062888e-01 ? ?-7.153897e+00 ? 1.003520e+01 > ? ? ? ?Atom coordinates: ? ? ? 438 ? ? C ? ? ? 4.658312e+00 ? ?-1.271933e+01 ? 1.826957e+01 ? ? ? ? ? ?2.465073e+00 ? ?-6.730779e+00 ? 9.667841e+00 > ? ? ? ?Atom coordinates: ? ? ? 439 ? ? H ? ? ? 3.068688e+00 ? ?-1.319019e+01 ? 2.209640e+01 ? ? ? ? ? ?1.623880e+00 ? ?-6.979947e+00 ? 1.169291e+01 > ? ? ? ?Atom coordinates: ? ? ? 440 ? ? H ? ? ? -7.956038e+00 ? -1.129290e+01 ? 2.040218e+01 ? ? ? ? ? ?-4.210154e+00 ? -5.975946e+00 ? 1.079637e+01 > ? ? ? ?Atom coordinates: ? ? ? 441 ? ? S ? ? ? 6.050832e-01 ? ?-1.352653e+01 ? 1.563808e+01 ? ? ? ? ? ?3.201962e-01 ? ?-7.157929e+00 ? 8.275315e+00 > ? ? ? ?Atom coordinates: ? ? ? 442 ? ? C ? ? ? 3.876213e+00 ? ?-1.292272e+01 ? 1.581259e+01 ? ? ? ? ? ?2.051204e+00 ? ?-6.838411e+00 ? 8.367663e+00 > ? ? ? ?Atom coordinates: ? ? ? 443 ? ? H ? ? ? 6.561729e+00 ? ?-1.215553e+01 ? 1.885640e+01 ? ? ? ? ? ?3.472318e+00 ? ?-6.432432e+00 ? 9.978379e+00 > ? ? ? ?Atom coordinates: ? ? ? 444 ? ? H ? ? ? -4.607696e+00 ? -1.272693e+01 ? 1.711824e+01 ? ? ? ? ? ?-2.438288e+00 ? -6.734800e+00 ? 9.058585e+00 > ? ? ? ?Atom coordinates: ? ? ? 445 ? ? S ? ? ? 8.218145e+00 ? ?-1.076651e+01 ? 1.376999e+01 ? ? ? ? ? ?4.348855e+00 ? ?-5.697392e+00 ? 7.286767e+00 > ? ? ? ?Atom coordinates: ? ? ? 446 ? ? C ? ? ? 5.320598e+00 ? ?-1.239727e+01 ? 1.359521e+01 ? ? ? ? ? ?2.815539e+00 ? ?-6.560352e+00 ? 7.194273e+00 > ? ? ? ?Atom coordinates: ? ? ? 447 ? ? C ? ? ? 4.589999e+00 ? ?-1.274329e+01 ? 1.113795e+01 ? ? ? ? ? ?2.428923e+00 ? ?-6.743460e+00 ? 5.893950e+00 > ? ? ? ?Atom coordinates: ? ? ? 448 ? ? C ? ? ? 8.379181e+00 ? ?-1.062001e+01 ? 1.044389e+01 ? ? ? ? ? ?4.434072e+00 ? ?-5.619867e+00 ? 5.526667e+00 > ? ? ? ?Atom coordinates: ? ? ? 449 ? ? C ? ? ? 1.147759e+01 ? ?-7.086044e+00 ? 1.025050e+01 ? ? ? ? ? ?6.073678e+00 ? ?-3.749773e+00 ? 5.424330e+00 > ? ? ? ?Atom coordinates: ? ? ? 450 ? ? C ? ? ? 6.393412e+00 ? ?-1.187172e+01 ? 9.354165e+00 ? ? ? ? ? ?3.383248e+00 ? ?-6.282244e+00 ? 4.950011e+00 > ? ? ? ?Atom coordinates: ? ? ? 451 ? ? C ? ? ? 1.010801e+01 ? ?-8.992503e+00 ? 9.160785e+00 ? ? ? ? ? ?5.348929e+00 ? ?-4.758628e+00 ? 4.847678e+00 > ? ? ? ?Atom coordinates: ? ? ? 452 ? ? C ? ? ? 1.245432e+01 ? ?-5.337372e+00 ? 8.466846e+00 ? ? ? ? ? ?6.590542e+00 ? ?-2.824416e+00 ? 4.480462e+00 > ? ? ? ?Atom coordinates: ? ? ? 453 ? ? H ? ? ? 1.170861e+01 ? ?-6.816611e+00 ? 1.229312e+01 ? ? ? ? ? ?6.195932e+00 ? ?-3.607195e+00 ? 6.505238e+00 > ? ? ? ?Atom coordinates: ? ? ? 454 ? ? H ? ? ? 2.767465e+00 ? ?-1.352938e+01 ? 1.055193e+01 ? ? ? ? ? ?1.464479e+00 ? ?-7.159438e+00 ? 5.583840e+00 > ? ? ? ?Atom coordinates: ? ? ? 455 ? ? S ? ? ? 1.026268e+01 ? ?-8.840140e+00 ? 5.834970e+00 ? ? ? ? ? ?5.430778e+00 ? ?-4.678000e+00 ? 3.087733e+00 > ? ? ? ?Atom coordinates: ? ? ? 456 ? ? C ? ? ? 1.206516e+01 ? ?-6.045144e+00 ? 6.009549e+00 ? ? ? ? ? ?6.384606e+00 ? ?-3.198953e+00 ? 3.180116e+00 > ? ? ? ?Atom coordinates: ? ? ? 457 ? ? H ? ? ? 1.334962e+01 ? ?-3.564728e+00 ? 9.053867e+00 ? ? ? ? ? ?7.064317e+00 ? ?-1.886373e+00 ? 4.791100e+00 > ? ? ? ?Atom coordinates: ? ? ? 458 ? ? H ? ? ? 6.109040e+00 ? ?-1.208466e+01 ? 7.311628e+00 ? ? ? ? ? ?3.232764e+00 ? ?-6.394927e+00 ? 3.869147e+00 > ? ? ? ?Atom coordinates: ? ? ? 459 ? ? H ? ? ? -6.481214e+00 ? -1.198204e+01 ? 2.507568e+01 ? ? ? ? ? ?-3.429711e+00 ? -6.340623e+00 ? 1.326948e+01 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Mass: 9.232687e-01 ? ?-1.340968e-05 ? -1.219040e-07 ? ? ? ? ? 4.885727e-01 ? ?-7.096098e-06 ? -6.450884e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ? ? ? ? ? ? | ?x[angst.] ?| ?y[angst.] ?| ?z[angst.] ?| > ? ? ? ?Center of Core: 9.232899e-01 ? ?-1.327036e-05 ? -1.219683e-07 ? ? ? ? ? 4.885839e-01 ? ?-7.022369e-06 ? -6.454284e-08 > > ? ? ? ? ? ? ? ? ? ? ? ?| i-th | occ/unocc | ?e[a.u.] ?| ?e[eV] ?| > ? ? ? ?Energy of MO: ? 0 ? ? ? occ ? ? -1.744811e+00 ? -4.747909e+01 > ? ? ? ?Energy of MO: ? 1 ? ? ? occ ? ? -1.733697e+00 ? -4.717668e+01 > ? ? ? ?Energy of MO: ? 2 ? ? ? occ ? ? -1.716851e+00 ? -4.671827e+01 > ? ? ? ?Energy of MO: ? 3 ? ? ? occ ? ? -1.694689e+00 ? -4.611519e+01 > ? ? ? ?Energy of MO: ? 4 ? ? ? occ ? ? -1.694436e+00 ? -4.610832e+01 > ? ? ? ?Energy of MO: ? 5 ? ? ? occ ? ? -1.693769e+00 ? -4.609018e+01 > ? ? ? ?Energy of MO: ? 6 ? ? ? occ ? ? -1.684188e+00 ? -4.582945e+01 > ? ? ? ?Energy of MO: ? 7 ? ? ? occ ? ? -1.683462e+00 ? -4.580969e+01 > ? ? ? ?Energy of MO: ? 8 ? ? ? occ ? ? -1.668190e+00 ? -4.539413e+01 > ? ? ? ?Energy of MO: ? 9 ? ? ? occ ? ? -1.667607e+00 ? -4.537827e+01 > ? ? ? ?Energy of MO: ? 10 ? ? ?occ ? ? -1.665203e+00 ? -4.531284e+01 > ? ? ? ?Energy of MO: ? 11 ? ? ?occ ? ? -1.646725e+00 ? -4.481002e+01 > ? ? ? ?Energy of MO: ? 12 ? ? ?occ ? ? -1.645564e+00 ? -4.477843e+01 > ? ? ? ?Energy of MO: ? 13 ? ? ?occ ? ? -1.631541e+00 ? -4.439686e+01 > ? ? ? ?Energy of MO: ? 14 ? ? ?occ ? ? -1.619913e+00 ? -4.408042e+01 > ? ? ? ?Energy of MO: ? 15 ? ? ?occ ? ? -1.617890e+00 ? -4.402538e+01 > ? ? ? ?Energy of MO: ? 16 ? ? ?occ ? ? -1.593514e+00 ? -4.336206e+01 > ? ? ? ?Energy of MO: ? 17 ? ? ?occ ? ? -1.588121e+00 ? -4.321533e+01 > ? ? ? ?Energy of MO: ? 18 ? ? ?occ ? ? -1.584708e+00 ? -4.312246e+01 > ? ? ? ?Energy of MO: ? 19 ? ? ?occ ? ? -1.561413e+00 ? -4.248856e+01 > ? ? ? ?Energy of MO: ? 20 ? ? ?occ ? ? -1.561315e+00 ? -4.248588e+01 > ? ? ? ?Energy of MO: ? 21 ? ? ?occ ? ? -1.552833e+00 ? -4.225507e+01 > ? ? ? ?Energy of MO: ? 22 ? ? ?occ ? ? -1.552450e+00 ? -4.224466e+01 > ? ? ? ?Energy of MO: ? 23 ? ? ?occ ? ? -1.552019e+00 ? -4.223293e+01 > ? ? ? ?Energy of MO: ? 24 ? ? ?occ ? ? -1.551264e+00 ? -4.221238e+01 > ? ? ? ?Energy of MO: ? 25 ? ? ?occ ? ? -1.545882e+00 ? -4.206593e+01 > ? ? ? ?Energy of MO: ? 26 ? ? ?occ ? ? -1.538637e+00 ? -4.186879e+01 > ? ? ? ?Energy of MO: ? 27 ? ? ?occ ? ? -1.537602e+00 ? -4.184062e+01 > ? ? ? ?Energy of MO: ? 28 ? ? ?occ ? ? -1.520185e+00 ? -4.136666e+01 > ? ? ? ?Energy of MO: ? 29 ? ? ?occ ? ? -1.519869e+00 ? -4.135807e+01 > ? ? ? ?Energy of MO: ? 30 ? ? ?occ ? ? -1.511075e+00 ? -4.111879e+01 > ? ? ? ?Energy of MO: ? 31 ? ? ?occ ? ? -1.510573e+00 ? -4.110511e+01 > ? ? ? ?Energy of MO: ? 32 ? ? ?occ ? ? -1.503105e+00 ? -4.090190e+01 > ? ? ? ?Energy of MO: ? 33 ? ? ?occ ? ? -1.499161e+00 ? -4.079457e+01 > ? ? ? ?Energy of MO: ? 34 ? ? ?occ ? ? -1.495694e+00 ? -4.070023e+01 > ? ? ? ?Energy of MO: ? 35 ? ? ?occ ? ? -1.489476e+00 ? -4.053104e+01 > ? ? ? ?Energy of MO: ? 36 ? ? ?occ ? ? -1.486993e+00 ? -4.046347e+01 > ? ? ? ?Energy of MO: ? 37 ? ? ?occ ? ? -1.476074e+00 ? -4.016633e+01 > ? ? ? ?Energy of MO: ? 38 ? ? ?occ ? ? -1.472014e+00 ? -4.005586e+01 > ? ? ? ?Energy of MO: ? 39 ? ? ?occ ? ? -1.469379e+00 ? -3.998415e+01 > ? ? ? ?Energy of MO: ? 40 ? ? ?occ ? ? -1.466319e+00 ? -3.990089e+01 > ? ? ? ?Energy of MO: ? 41 ? ? ?occ ? ? -1.465424e+00 ? -3.987653e+01 > ? ? ? ?Energy of MO: ? 42 ? ? ?occ ? ? -1.459430e+00 ? -3.971343e+01 > ? ? ? ?Energy of MO: ? 43 ? ? ?occ ? ? -1.453360e+00 ? -3.954826e+01 > ? ? ? ?Energy of MO: ? 44 ? ? ?occ ? ? -1.443800e+00 ? -3.928812e+01 > ? ? ? ?Energy of MO: ? 45 ? ? ?occ ? ? -1.437804e+00 ? -3.912496e+01 > ? ? ? ?Energy of MO: ? 46 ? ? ?occ ? ? -1.435832e+00 ? -3.907128e+01 > ? ? ? ?Energy of MO: ? 47 ? ? ?occ ? ? -1.421850e+00 ? -3.869082e+01 > ? ? ? ?Energy of MO: ? 48 ? ? ?occ ? ? -1.421055e+00 ? -3.866917e+01 > ? ? ? ?Energy of MO: ? 49 ? ? ?occ ? ? -1.418644e+00 ? -3.860358e+01 > ? ? ? ?Energy of MO: ? 50 ? ? ?occ ? ? -1.404702e+00 ? -3.822420e+01 > ? ? ? ?Energy of MO: ? 51 ? ? ?occ ? ? -1.402725e+00 ? -3.817040e+01 > ? ? ? ?Energy of MO: ? 52 ? ? ?occ ? ? -1.400717e+00 ? -3.811576e+01 > ? ? ? ?Energy of MO: ? 53 ? ? ?occ ? ? -1.395350e+00 ? -3.796970e+01 > ? ? ? ?Energy of MO: ? 54 ? ? ?occ ? ? -1.381432e+00 ? -3.759097e+01 > ? ? ? ?Energy of MO: ? 55 ? ? ?occ ? ? -1.380968e+00 ? -3.757836e+01 > ? ? ? ?Energy of MO: ? 56 ? ? ?occ ? ? -1.377315e+00 ? -3.747894e+01 > ? ? ? ?Energy of MO: ? 57 ? ? ?occ ? ? -1.374733e+00 ? -3.740869e+01 > ? ? ? ?Energy of MO: ? 58 ? ? ?occ ? ? -1.374240e+00 ? -3.739527e+01 > ? ? ? ?Energy of MO: ? 59 ? ? ?occ ? ? -1.370194e+00 ? -3.728519e+01 > ? ? ? ?Energy of MO: ? 60 ? ? ?occ ? ? -1.368494e+00 ? -3.723891e+01 > ? ? ? ?Energy of MO: ? 61 ? ? ?occ ? ? -1.365265e+00 ? -3.715106e+01 > ? ? ? ?Energy of MO: ? 62 ? ? ?occ ? ? -1.363752e+00 ? -3.710987e+01 > ? ? ? ?Energy of MO: ? 63 ? ? ?occ ? ? -1.363666e+00 ? -3.710755e+01 > ? ? ? ?Energy of MO: ? 64 ? ? ?occ ? ? -1.361812e+00 ? -3.705708e+01 > ? ? ? ?Energy of MO: ? 65 ? ? ?occ ? ? -1.351533e+00 ? -3.677737e+01 > ? ? ? ?Energy of MO: ? 66 ? ? ?occ ? ? -1.349159e+00 ? -3.671277e+01 > ? ? ? ?Energy of MO: ? 67 ? ? ?occ ? ? -1.347998e+00 ? -3.668119e+01 > ? ? ? ?Energy of MO: ? 68 ? ? ?occ ? ? -1.344843e+00 ? -3.659532e+01 > ? ? ? ?Energy of MO: ? 69 ? ? ?occ ? ? -1.334839e+00 ? -3.632311e+01 > ? ? ? ?Energy of MO: ? 70 ? ? ?occ ? ? -1.332444e+00 ? -3.625792e+01 > ? ? ? ?Energy of MO: ? 71 ? ? ?occ ? ? -1.328770e+00 ? -3.615796e+01 > ? ? ? ?Energy of MO: ? 72 ? ? ?occ ? ? -1.326114e+00 ? -3.608568e+01 > ? ? ? ?Energy of MO: ? 73 ? ? ?occ ? ? -1.319654e+00 ? -3.590989e+01 > ? ? ? ?Energy of MO: ? 74 ? ? ?occ ? ? -1.319269e+00 ? -3.589942e+01 > ? ? ? ?Energy of MO: ? 75 ? ? ?occ ? ? -1.318787e+00 ? -3.588632e+01 > ? ? ? ?Energy of MO: ? 76 ? ? ?occ ? ? -1.309255e+00 ? -3.562692e+01 > ? ? ? ?Energy of MO: ? 77 ? ? ?occ ? ? -1.308673e+00 ? -3.561108e+01 > ? ? ? ?Energy of MO: ? 78 ? ? ?occ ? ? -1.301554e+00 ? -3.541737e+01 > ? ? ? ?Energy of MO: ? 79 ? ? ?occ ? ? -1.284293e+00 ? -3.494768e+01 > ? ? ? ?Energy of MO: ? 80 ? ? ?occ ? ? -1.282172e+00 ? -3.488997e+01 > ? ? ? ?Energy of MO: ? 81 ? ? ?occ ? ? -1.280132e+00 ? -3.483446e+01 > ? ? ? ?Energy of MO: ? 82 ? ? ?occ ? ? -1.278911e+00 ? -3.480123e+01 > ? ? ? ?Energy of MO: ? 83 ? ? ?occ ? ? -1.272660e+00 ? -3.463112e+01 > ? ? ? ?Energy of MO: ? 84 ? ? ?occ ? ? -1.270949e+00 ? -3.458455e+01 > ? ? ? ?Energy of MO: ? 85 ? ? ?occ ? ? -1.257807e+00 ? -3.422696e+01 > ? ? ? ?Energy of MO: ? 86 ? ? ?occ ? ? -1.253947e+00 ? -3.412190e+01 > ? ? ? ?Energy of MO: ? 87 ? ? ?occ ? ? -1.248053e+00 ? -3.396151e+01 > ? ? ? ?Energy of MO: ? 88 ? ? ?occ ? ? -1.238828e+00 ? -3.371048e+01 > ? ? ? ?Energy of MO: ? 89 ? ? ?occ ? ? -1.236453e+00 ? -3.364586e+01 > ? ? ? ?Energy of MO: ? 90 ? ? ?occ ? ? -1.225248e+00 ? -3.334095e+01 > ? ? ? ?Energy of MO: ? 91 ? ? ?occ ? ? -1.223976e+00 ? -3.330634e+01 > ? ? ? ?Energy of MO: ? 92 ? ? ?occ ? ? -1.223036e+00 ? -3.328077e+01 > ? ? ? ?Energy of MO: ? 93 ? ? ?occ ? ? -1.219295e+00 ? -3.317896e+01 > ? ? ? ?Energy of MO: ? 94 ? ? ?occ ? ? -1.204801e+00 ? -3.278457e+01 > ? ? ? ?Energy of MO: ? 95 ? ? ?occ ? ? -1.201288e+00 ? -3.268897e+01 > ? ? ? ?Energy of MO: ? 96 ? ? ?occ ? ? -1.196213e+00 ? -3.255087e+01 > ? ? ? ?Energy of MO: ? 97 ? ? ?occ ? ? -1.196066e+00 ? -3.254689e+01 > ? ? ? ?Energy of MO: ? 98 ? ? ?occ ? ? -1.193039e+00 ? -3.246450e+01 > ? ? ? ?Energy of MO: ? 99 ? ? ?occ ? ? -1.191347e+00 ? -3.241845e+01 > ? ? ? ?Energy of MO: ? 100 ? ? occ ? ? -1.190192e+00 ? -3.238702e+01 > ? ? ? ?Energy of MO: ? 101 ? ? occ ? ? -1.188799e+00 ? -3.234913e+01 > ? ? ? ?Energy of MO: ? 102 ? ? occ ? ? -1.188186e+00 ? -3.233244e+01 > ? ? ? ?Energy of MO: ? 103 ? ? occ ? ? -1.183697e+00 ? -3.221029e+01 > ? ? ? ?Energy of MO: ? 104 ? ? occ ? ? -1.181912e+00 ? -3.216172e+01 > ? ? ? ?Energy of MO: ? 105 ? ? occ ? ? -1.181083e+00 ? -3.213916e+01 > ? ? ? ?Energy of MO: ? 106 ? ? occ ? ? -1.177957e+00 ? -3.205410e+01 > ? ? ? ?Energy of MO: ? 107 ? ? occ ? ? -1.174856e+00 ? -3.196972e+01 > ? ? ? ?Energy of MO: ? 108 ? ? occ ? ? -1.169176e+00 ? -3.181516e+01 > ? ? ? ?Energy of MO: ? 109 ? ? occ ? ? -1.168245e+00 ? -3.178981e+01 > ? ? ? ?Energy of MO: ? 110 ? ? occ ? ? -1.164611e+00 ? -3.169094e+01 > ? ? ? ?Energy of MO: ? 111 ? ? occ ? ? -1.161576e+00 ? -3.160834e+01 > ? ? ? ?Energy of MO: ? 112 ? ? occ ? ? -1.159384e+00 ? -3.154869e+01 > ? ? ? ?Energy of MO: ? 113 ? ? occ ? ? -1.157778e+00 ? -3.150501e+01 > ? ? ? ?Energy of MO: ? 114 ? ? occ ? ? -1.156509e+00 ? -3.147046e+01 > ? ? ? ?Energy of MO: ? 115 ? ? occ ? ? -1.153195e+00 ? -3.138027e+01 > ? ? ? ?Energy of MO: ? 116 ? ? occ ? ? -1.142605e+00 ? -3.109211e+01 > ? ? ? ?Energy of MO: ? 117 ? ? occ ? ? -1.141696e+00 ? -3.106738e+01 > ? ? ? ?Energy of MO: ? 118 ? ? occ ? ? -1.138695e+00 ? -3.098570e+01 > ? ? ? ?Energy of MO: ? 119 ? ? occ ? ? -1.137575e+00 ? -3.095523e+01 > ? ? ? ?Energy of MO: ? 120 ? ? occ ? ? -1.132620e+00 ? -3.082039e+01 > ? ? ? ?Energy of MO: ? 121 ? ? occ ? ? -1.129756e+00 ? -3.074247e+01 > ? ? ? ?Energy of MO: ? 122 ? ? occ ? ? -1.128549e+00 ? -3.070963e+01 > ? ? ? ?Energy of MO: ? 123 ? ? occ ? ? -1.124738e+00 ? -3.060593e+01 > ? ? ? ?Energy of MO: ? 124 ? ? occ ? ? -1.119726e+00 ? -3.046953e+01 > ? ? ? ?Energy of MO: ? 125 ? ? occ ? ? -1.117046e+00 ? -3.039662e+01 > ? ? ? ?Energy of MO: ? 126 ? ? occ ? ? -1.116484e+00 ? -3.038133e+01 > ? ? ? ?Energy of MO: ? 127 ? ? occ ? ? -1.112661e+00 ? -3.027729e+01 > ? ? ? ?Energy of MO: ? 128 ? ? occ ? ? -1.102613e+00 ? -3.000388e+01 > ? ? ? ?Energy of MO: ? 129 ? ? occ ? ? -1.102397e+00 ? -2.999798e+01 > ? ? ? ?Energy of MO: ? 130 ? ? occ ? ? -1.098816e+00 ? -2.990055e+01 > ? ? ? ?Energy of MO: ? 131 ? ? occ ? ? -1.096340e+00 ? -2.983318e+01 > ? ? ? ?Energy of MO: ? 132 ? ? occ ? ? -1.092088e+00 ? -2.971747e+01 > ? ? ? ?Energy of MO: ? 133 ? ? occ ? ? -1.086596e+00 ? -2.956803e+01 > ? ? ? ?Energy of MO: ? 134 ? ? occ ? ? -1.082308e+00 ? -2.945133e+01 > ? ? ? ?Energy of MO: ? 135 ? ? occ ? ? -1.081530e+00 ? -2.943016e+01 > ? ? ? ?Energy of MO: ? 136 ? ? occ ? ? -1.079745e+00 ? -2.938158e+01 > ? ? ? ?Energy of MO: ? 137 ? ? occ ? ? -1.075974e+00 ? -2.927899e+01 > ? ? ? ?Energy of MO: ? 138 ? ? occ ? ? -1.075075e+00 ? -2.925451e+01 > ? ? ? ?Energy of MO: ? 139 ? ? occ ? ? -1.069435e+00 ? -2.910105e+01 > ? ? ? ?Energy of MO: ? 140 ? ? occ ? ? -1.065616e+00 ? -2.899712e+01 > ? ? ? ?Energy of MO: ? 141 ? ? occ ? ? -1.057153e+00 ? -2.876683e+01 > ? ? ? ?Energy of MO: ? 142 ? ? occ ? ? -1.052868e+00 ? -2.865023e+01 > ? ? ? ?Energy of MO: ? 143 ? ? occ ? ? -1.049742e+00 ? -2.856517e+01 > ? ? ? ?Energy of MO: ? 144 ? ? occ ? ? -1.049012e+00 ? -2.854529e+01 > ? ? ? ?Energy of MO: ? 145 ? ? occ ? ? -1.046578e+00 ? -2.847906e+01 > ? ? ? ?Energy of MO: ? 146 ? ? occ ? ? -1.046544e+00 ? -2.847813e+01 > ? ? ? ?Energy of MO: ? 147 ? ? occ ? ? -1.037527e+00 ? -2.823278e+01 > ? ? ? ?Energy of MO: ? 148 ? ? occ ? ? -1.037058e+00 ? -2.822002e+01 > ? ? ? ?Energy of MO: ? 149 ? ? occ ? ? -1.036243e+00 ? -2.819784e+01 > ? ? ? ?Energy of MO: ? 150 ? ? occ ? ? -1.028771e+00 ? -2.799450e+01 > ? ? ? ?Energy of MO: ? 151 ? ? occ ? ? -1.025935e+00 ? -2.791733e+01 > ? ? ? ?Energy of MO: ? 152 ? ? occ ? ? -1.025471e+00 ? -2.790471e+01 > ? ? ? ?Energy of MO: ? 153 ? ? occ ? ? -1.021911e+00 ? -2.780784e+01 > ? ? ? ?Energy of MO: ? 154 ? ? occ ? ? -1.021334e+00 ? -2.779215e+01 > ? ? ? ?Energy of MO: ? 155 ? ? occ ? ? -1.021062e+00 ? -2.778474e+01 > ? ? ? ?Energy of MO: ? 156 ? ? occ ? ? -1.020673e+00 ? -2.777415e+01 > ? ? ? ?Energy of MO: ? 157 ? ? occ ? ? -1.015893e+00 ? -2.764408e+01 > ? ? ? ?Energy of MO: ? 158 ? ? occ ? ? -1.014985e+00 ? -2.761938e+01 > ? ? ? ?Energy of MO: ? 159 ? ? occ ? ? -1.014838e+00 ? -2.761537e+01 > ? ? ? ?Energy of MO: ? 160 ? ? occ ? ? -1.012804e+00 ? -2.756003e+01 > ? ? ? ?Energy of MO: ? 161 ? ? occ ? ? -1.011508e+00 ? -2.752475e+01 > ? ? ? ?Energy of MO: ? 162 ? ? occ ? ? -1.009864e+00 ? -2.748001e+01 > ? ? ? ?Energy of MO: ? 163 ? ? occ ? ? -1.008539e+00 ? -2.744396e+01 > ? ? ? ?Energy of MO: ? 164 ? ? occ ? ? -1.006809e+00 ? -2.739690e+01 > ? ? ? ?Energy of MO: ? 165 ? ? occ ? ? -1.005981e+00 ? -2.737437e+01 > ? ? ? ?Energy of MO: ? 166 ? ? occ ? ? -1.001616e+00 ? -2.725557e+01 > ? ? ? ?Energy of MO: ? 167 ? ? occ ? ? -9.979820e-01 ? -2.715669e+01 > ? ? ? ?Energy of MO: ? 168 ? ? occ ? ? -9.964529e-01 ? -2.711508e+01 > ? ? ? ?Energy of MO: ? 169 ? ? occ ? ? -9.959725e-01 ? -2.710201e+01 > ? ? ? ?Energy of MO: ? 170 ? ? occ ? ? -9.901225e-01 ? -2.694282e+01 > ? ? ? ?Energy of MO: ? 171 ? ? occ ? ? -9.900055e-01 ? -2.693964e+01 > ? ? ? ?Energy of MO: ? 172 ? ? occ ? ? -9.894709e-01 ? -2.692509e+01 > ? ? ? ?Energy of MO: ? 173 ? ? occ ? ? -9.886851e-01 ? -2.690371e+01 > ? ? ? ?Energy of MO: ? 174 ? ? occ ? ? -9.849915e-01 ? -2.680320e+01 > ? ? ? ?Energy of MO: ? 175 ? ? occ ? ? -9.836243e-01 ? -2.676599e+01 > ? ? ? ?Energy of MO: ? 176 ? ? occ ? ? -9.828957e-01 ? -2.674617e+01 > ? ? ? ?Energy of MO: ? 177 ? ? occ ? ? -9.826332e-01 ? -2.673902e+01 > ? ? ? ?Energy of MO: ? 178 ? ? occ ? ? -9.810356e-01 ? -2.669555e+01 > ? ? ? ?Energy of MO: ? 179 ? ? occ ? ? -9.805703e-01 ? -2.668289e+01 > ? ? ? ?Energy of MO: ? 180 ? ? occ ? ? -9.794504e-01 ? -2.665241e+01 > ? ? ? ?Energy of MO: ? 181 ? ? occ ? ? -9.744176e-01 ? -2.651546e+01 > ? ? ? ?Energy of MO: ? 182 ? ? occ ? ? -9.726122e-01 ? -2.646634e+01 > ? ? ? ?Energy of MO: ? 183 ? ? occ ? ? -9.722142e-01 ? -2.645551e+01 > ? ? ? ?Energy of MO: ? 184 ? ? occ ? ? -9.712169e-01 ? -2.642837e+01 > ? ? ? ?Energy of MO: ? 185 ? ? occ ? ? -9.706852e-01 ? -2.641390e+01 > ? ? ? ?Energy of MO: ? 186 ? ? occ ? ? -9.692163e-01 ? -2.637393e+01 > ? ? ? ?Energy of MO: ? 187 ? ? occ ? ? -9.622390e-01 ? -2.618407e+01 > ? ? ? ?Energy of MO: ? 188 ? ? occ ? ? -9.614225e-01 ? -2.616185e+01 > ? ? ? ?Energy of MO: ? 189 ? ? occ ? ? -9.601047e-01 ? -2.612599e+01 > ? ? ? ?Energy of MO: ? 190 ? ? occ ? ? -9.590110e-01 ? -2.609622e+01 > ? ? ? ?Energy of MO: ? 191 ? ? occ ? ? -9.571735e-01 ? -2.604622e+01 > ? ? ? ?Energy of MO: ? 192 ? ? occ ? ? -9.550256e-01 ? -2.598778e+01 > ? ? ? ?Energy of MO: ? 193 ? ? occ ? ? -9.536545e-01 ? -2.595047e+01 > ? ? ? ?Energy of MO: ? 194 ? ? occ ? ? -9.505436e-01 ? -2.586582e+01 > ? ? ? ?Energy of MO: ? 195 ? ? occ ? ? -9.499748e-01 ? -2.585034e+01 > ? ? ? ?Energy of MO: ? 196 ? ? occ ? ? -9.475905e-01 ? -2.578545e+01 > ? ? ? ?Energy of MO: ? 197 ? ? occ ? ? -9.463684e-01 ? -2.575220e+01 > ? ? ? ?Energy of MO: ? 198 ? ? occ ? ? -9.373096e-01 ? -2.550570e+01 > ? ? ? ?Energy of MO: ? 199 ? ? occ ? ? -9.363937e-01 ? -2.548077e+01 > ? ? ? ?Energy of MO: ? 200 ? ? occ ? ? -9.348017e-01 ? -2.543745e+01 > ? ? ? ?Energy of MO: ? 201 ? ? occ ? ? -9.261714e-01 ? -2.520261e+01 > ? ? ? ?Energy of MO: ? 202 ? ? occ ? ? -9.239984e-01 ? -2.514348e+01 > ? ? ? ?Energy of MO: ? 203 ? ? occ ? ? -9.166574e-01 ? -2.494372e+01 > ? ? ? ?Energy of MO: ? 204 ? ? occ ? ? -9.153916e-01 ? -2.490927e+01 > ? ? ? ?Energy of MO: ? 205 ? ? occ ? ? -9.151148e-01 ? -2.490174e+01 > ? ? ? ?Energy of MO: ? 206 ? ? occ ? ? -9.136874e-01 ? -2.486290e+01 > ? ? ? ?Energy of MO: ? 207 ? ? occ ? ? -9.126987e-01 ? -2.483600e+01 > ? ? ? ?Energy of MO: ? 208 ? ? occ ? ? -9.104421e-01 ? -2.477459e+01 > ? ? ? ?Energy of MO: ? 209 ? ? occ ? ? -9.049971e-01 ? -2.462642e+01 > ? ? ? ?Energy of MO: ? 210 ? ? occ ? ? -9.048449e-01 ? -2.462228e+01 > ? ? ? ?Energy of MO: ? 211 ? ? occ ? ? -8.984332e-01 ? -2.444781e+01 > ? ? ? ?Energy of MO: ? 212 ? ? occ ? ? -8.980126e-01 ? -2.443636e+01 > ? ? ? ?Energy of MO: ? 213 ? ? occ ? ? -8.975194e-01 ? -2.442294e+01 > ? ? ? ?Energy of MO: ? 214 ? ? occ ? ? -8.901978e-01 ? -2.422371e+01 > ? ? ? ?Energy of MO: ? 215 ? ? occ ? ? -8.887560e-01 ? -2.418447e+01 > ? ? ? ?Energy of MO: ? 216 ? ? occ ? ? -8.869903e-01 ? -2.413643e+01 > ? ? ? ?Energy of MO: ? 217 ? ? occ ? ? -8.865058e-01 ? -2.412324e+01 > ? ? ? ?Energy of MO: ? 218 ? ? occ ? ? -8.856899e-01 ? -2.410104e+01 > ? ? ? ?Energy of MO: ? 219 ? ? occ ? ? -8.844467e-01 ? -2.406721e+01 > ? ? ? ?Energy of MO: ? 220 ? ? occ ? ? -8.841382e-01 ? -2.405882e+01 > ? ? ? ?Energy of MO: ? 221 ? ? occ ? ? -8.830204e-01 ? -2.402840e+01 > ? ? ? ?Energy of MO: ? 222 ? ? occ ? ? -8.827318e-01 ? -2.402055e+01 > ? ? ? ?Energy of MO: ? 223 ? ? occ ? ? -8.712149e-01 ? -2.370715e+01 > ? ? ? ?Energy of MO: ? 224 ? ? occ ? ? -8.705698e-01 ? -2.368960e+01 > ? ? ? ?Energy of MO: ? 225 ? ? occ ? ? -8.664264e-01 ? -2.357685e+01 > ? ? ? ?Energy of MO: ? 226 ? ? occ ? ? -8.663884e-01 ? -2.357582e+01 > ? ? ? ?Energy of MO: ? 227 ? ? occ ? ? -8.632681e-01 ? -2.349091e+01 > ? ? ? ?Energy of MO: ? 228 ? ? occ ? ? -8.630500e-01 ? -2.348497e+01 > ? ? ? ?Energy of MO: ? 229 ? ? occ ? ? -8.609241e-01 ? -2.342712e+01 > ? ? ? ?Energy of MO: ? 230 ? ? occ ? ? -8.594428e-01 ? -2.338682e+01 > ? ? ? ?Energy of MO: ? 231 ? ? occ ? ? -8.592535e-01 ? -2.338166e+01 > ? ? ? ?Energy of MO: ? 232 ? ? occ ? ? -8.589376e-01 ? -2.337307e+01 > ? ? ? ?Energy of MO: ? 233 ? ? occ ? ? -8.575592e-01 ? -2.333556e+01 > ? ? ? ?Energy of MO: ? 234 ? ? occ ? ? -8.566258e-01 ? -2.331016e+01 > ? ? ? ?Energy of MO: ? 235 ? ? occ ? ? -8.564300e-01 ? -2.330483e+01 > ? ? ? ?Energy of MO: ? 236 ? ? occ ? ? -8.527776e-01 ? -2.320544e+01 > ? ? ? ?Energy of MO: ? 237 ? ? occ ? ? -8.523883e-01 ? -2.319485e+01 > ? ? ? ?Energy of MO: ? 238 ? ? occ ? ? -8.510281e-01 ? -2.315784e+01 > ? ? ? ?Energy of MO: ? 239 ? ? occ ? ? -8.498564e-01 ? -2.312595e+01 > ? ? ? ?Energy of MO: ? 240 ? ? occ ? ? -8.485220e-01 ? -2.308964e+01 > ? ? ? ?Energy of MO: ? 241 ? ? occ ? ? -8.466895e-01 ? -2.303978e+01 > ? ? ? ?Energy of MO: ? 242 ? ? occ ? ? -8.436847e-01 ? -2.295801e+01 > ? ? ? ?Energy of MO: ? 243 ? ? occ ? ? -8.429749e-01 ? -2.293870e+01 > ? ? ? ?Energy of MO: ? 244 ? ? occ ? ? -8.409937e-01 ? -2.288479e+01 > ? ? ? ?Energy of MO: ? 245 ? ? occ ? ? -8.402486e-01 ? -2.286451e+01 > ? ? ? ?Energy of MO: ? 246 ? ? occ ? ? -8.391918e-01 ? -2.283575e+01 > ? ? ? ?Energy of MO: ? 247 ? ? occ ? ? -8.390778e-01 ? -2.283265e+01 > ? ? ? ?Energy of MO: ? 248 ? ? occ ? ? -8.369782e-01 ? -2.277552e+01 > ? ? ? ?Energy of MO: ? 249 ? ? occ ? ? -8.351785e-01 ? -2.272654e+01 > ? ? ? ?Energy of MO: ? 250 ? ? occ ? ? -8.311805e-01 ? -2.261775e+01 > ? ? ? ?Energy of MO: ? 251 ? ? occ ? ? -8.296856e-01 ? -2.257707e+01 > ? ? ? ?Energy of MO: ? 252 ? ? occ ? ? -8.296046e-01 ? -2.257487e+01 > ? ? ? ?Energy of MO: ? 253 ? ? occ ? ? -8.290315e-01 ? -2.255927e+01 > ? ? ? ?Energy of MO: ? 254 ? ? occ ? ? -8.277808e-01 ? -2.252524e+01 > ? ? ? ?Energy of MO: ? 255 ? ? occ ? ? -8.257128e-01 ? -2.246897e+01 > ? ? ? ?Energy of MO: ? 256 ? ? occ ? ? -8.255067e-01 ? -2.246336e+01 > ? ? ? ?Energy of MO: ? 257 ? ? occ ? ? -8.253496e-01 ? -2.245909e+01 > ? ? ? ?Energy of MO: ? 258 ? ? occ ? ? -8.211562e-01 ? -2.234498e+01 > ? ? ? ?Energy of MO: ? 259 ? ? occ ? ? -8.172913e-01 ? -2.223981e+01 > ? ? ? ?Energy of MO: ? 260 ? ? occ ? ? -8.160922e-01 ? -2.220718e+01 > ? ? ? ?Energy of MO: ? 261 ? ? occ ? ? -8.153458e-01 ? -2.218687e+01 > ? ? ? ?Energy of MO: ? 262 ? ? occ ? ? -8.133526e-01 ? -2.213263e+01 > ? ? ? ?Energy of MO: ? 263 ? ? occ ? ? -8.107732e-01 ? -2.206244e+01 > ? ? ? ?Energy of MO: ? 264 ? ? occ ? ? -8.102583e-01 ? -2.204843e+01 > ? ? ? ?Energy of MO: ? 265 ? ? occ ? ? -8.069255e-01 ? -2.195774e+01 > ? ? ? ?Energy of MO: ? 266 ? ? occ ? ? -8.066848e-01 ? -2.195119e+01 > ? ? ? ?Energy of MO: ? 267 ? ? occ ? ? -8.040470e-01 ? -2.187941e+01 > ? ? ? ?Energy of MO: ? 268 ? ? occ ? ? -8.039033e-01 ? -2.187550e+01 > ? ? ? ?Energy of MO: ? 269 ? ? occ ? ? -7.982945e-01 ? -2.172287e+01 > ? ? ? ?Energy of MO: ? 270 ? ? occ ? ? -7.977082e-01 ? -2.170692e+01 > ? ? ? ?Energy of MO: ? 271 ? ? occ ? ? -7.975413e-01 ? -2.170238e+01 > ? ? ? ?Energy of MO: ? 272 ? ? occ ? ? -7.967764e-01 ? -2.168156e+01 > ? ? ? ?Energy of MO: ? 273 ? ? occ ? ? -7.912802e-01 ? -2.153200e+01 > ? ? ? ?Energy of MO: ? 274 ? ? occ ? ? -7.885213e-01 ? -2.145693e+01 > ? ? ? ?Energy of MO: ? 275 ? ? occ ? ? -7.852432e-01 ? -2.136773e+01 > ? ? ? ?Energy of MO: ? 276 ? ? occ ? ? -7.851387e-01 ? -2.136488e+01 > ? ? ? ?Energy of MO: ? 277 ? ? occ ? ? -7.834855e-01 ? -2.131990e+01 > ? ? ? ?Energy of MO: ? 278 ? ? occ ? ? -7.827366e-01 ? -2.129952e+01 > ? ? ? ?Energy of MO: ? 279 ? ? occ ? ? -7.824038e-01 ? -2.129046e+01 > ? ? ? ?Energy of MO: ? 280 ? ? occ ? ? -7.799947e-01 ? -2.122491e+01 > ? ? ? ?Energy of MO: ? 281 ? ? occ ? ? -7.787130e-01 ? -2.119003e+01 > ? ? ? ?Energy of MO: ? 282 ? ? occ ? ? -7.701536e-01 ? -2.095712e+01 > ? ? ? ?Energy of MO: ? 283 ? ? occ ? ? -7.697116e-01 ? -2.094509e+01 > ? ? ? ?Energy of MO: ? 284 ? ? occ ? ? -7.694841e-01 ? -2.093890e+01 > ? ? ? ?Energy of MO: ? 285 ? ? occ ? ? -7.620578e-01 ? -2.073681e+01 > ? ? ? ?Energy of MO: ? 286 ? ? occ ? ? -7.610055e-01 ? -2.070818e+01 > ? ? ? ?Energy of MO: ? 287 ? ? occ ? ? -7.605680e-01 ? -2.069628e+01 > ? ? ? ?Energy of MO: ? 288 ? ? occ ? ? -7.566381e-01 ? -2.058933e+01 > ? ? ? ?Energy of MO: ? 289 ? ? occ ? ? -7.550835e-01 ? -2.054703e+01 > ? ? ? ?Energy of MO: ? 290 ? ? occ ? ? -7.544658e-01 ? -2.053022e+01 > ? ? ? ?Energy of MO: ? 291 ? ? occ ? ? -7.541337e-01 ? -2.052119e+01 > ? ? ? ?Energy of MO: ? 292 ? ? occ ? ? -7.519206e-01 ? -2.046096e+01 > ? ? ? ?Energy of MO: ? 293 ? ? occ ? ? -7.511476e-01 ? -2.043993e+01 > ? ? ? ?Energy of MO: ? 294 ? ? occ ? ? -7.503693e-01 ? -2.041875e+01 > ? ? ? ?Energy of MO: ? 295 ? ? occ ? ? -7.472878e-01 ? -2.033490e+01 > ? ? ? ?Energy of MO: ? 296 ? ? occ ? ? -7.462659e-01 ? -2.030709e+01 > ? ? ? ?Energy of MO: ? 297 ? ? occ ? ? -7.440216e-01 ? -2.024602e+01 > ? ? ? ?Energy of MO: ? 298 ? ? occ ? ? -7.425926e-01 ? -2.020713e+01 > ? ? ? ?Energy of MO: ? 299 ? ? occ ? ? -7.413341e-01 ? -2.017289e+01 > ? ? ? ?Energy of MO: ? 300 ? ? occ ? ? -7.395037e-01 ? -2.012308e+01 > ? ? ? ?Energy of MO: ? 301 ? ? occ ? ? -7.394765e-01 ? -2.012234e+01 > ? ? ? ?Energy of MO: ? 302 ? ? occ ? ? -7.377335e-01 ? -2.007491e+01 > ? ? ? ?Energy of MO: ? 303 ? ? occ ? ? -7.375256e-01 ? -2.006925e+01 > ? ? ? ?Energy of MO: ? 304 ? ? occ ? ? -7.375088e-01 ? -2.006880e+01 > ? ? ? ?Energy of MO: ? 305 ? ? occ ? ? -7.367649e-01 ? -2.004855e+01 > ? ? ? ?Energy of MO: ? 306 ? ? occ ? ? -7.356710e-01 ? -2.001879e+01 > ? ? ? ?Energy of MO: ? 307 ? ? occ ? ? -7.353831e-01 ? -2.001095e+01 > ? ? ? ?Energy of MO: ? 308 ? ? occ ? ? -7.352842e-01 ? -2.000826e+01 > ? ? ? ?Energy of MO: ? 309 ? ? occ ? ? -7.350054e-01 ? -2.000067e+01 > ? ? ? ?Energy of MO: ? 310 ? ? occ ? ? -7.340437e-01 ? -1.997450e+01 > ? ? ? ?Energy of MO: ? 311 ? ? occ ? ? -7.334403e-01 ? -1.995809e+01 > ? ? ? ?Energy of MO: ? 312 ? ? occ ? ? -7.333775e-01 ? -1.995638e+01 > ? ? ? ?Energy of MO: ? 313 ? ? occ ? ? -7.322620e-01 ? -1.992602e+01 > ? ? ? ?Energy of MO: ? 314 ? ? occ ? ? -7.317188e-01 ? -1.991124e+01 > ? ? ? ?Energy of MO: ? 315 ? ? occ ? ? -7.287763e-01 ? -1.983117e+01 > ? ? ? ?Energy of MO: ? 316 ? ? occ ? ? -7.282077e-01 ? -1.981570e+01 > ? ? ? ?Energy of MO: ? 317 ? ? occ ? ? -7.280787e-01 ? -1.981219e+01 > ? ? ? ?Energy of MO: ? 318 ? ? occ ? ? -7.261514e-01 ? -1.975974e+01 > ? ? ? ?Energy of MO: ? 319 ? ? occ ? ? -7.260684e-01 ? -1.975748e+01 > ? ? ? ?Energy of MO: ? 320 ? ? occ ? ? -7.243235e-01 ? -1.971000e+01 > ? ? ? ?Energy of MO: ? 321 ? ? occ ? ? -7.223614e-01 ? -1.965661e+01 > ? ? ? ?Energy of MO: ? 322 ? ? occ ? ? -7.218759e-01 ? -1.964340e+01 > ? ? ? ?Energy of MO: ? 323 ? ? occ ? ? -7.215438e-01 ? -1.963436e+01 > ? ? ? ?Energy of MO: ? 324 ? ? occ ? ? -7.208131e-01 ? -1.961448e+01 > ? ? ? ?Energy of MO: ? 325 ? ? occ ? ? -7.205586e-01 ? -1.960756e+01 > ? ? ? ?Energy of MO: ? 326 ? ? occ ? ? -7.196082e-01 ? -1.958169e+01 > ? ? ? ?Energy of MO: ? 327 ? ? occ ? ? -7.177881e-01 ? -1.953217e+01 > ? ? ? ?Energy of MO: ? 328 ? ? occ ? ? -7.171533e-01 ? -1.951489e+01 > ? ? ? ?Energy of MO: ? 329 ? ? occ ? ? -7.170999e-01 ? -1.951344e+01 > ? ? ? ?Energy of MO: ? 330 ? ? occ ? ? -7.137339e-01 ? -1.942184e+01 > ? ? ? ?Energy of MO: ? 331 ? ? occ ? ? -7.121352e-01 ? -1.937834e+01 > ? ? ? ?Energy of MO: ? 332 ? ? occ ? ? -7.115985e-01 ? -1.936373e+01 > ? ? ? ?Energy of MO: ? 333 ? ? occ ? ? -7.083825e-01 ? -1.927622e+01 > ? ? ? ?Energy of MO: ? 334 ? ? occ ? ? -7.072889e-01 ? -1.924647e+01 > ? ? ? ?Energy of MO: ? 335 ? ? occ ? ? -7.060987e-01 ? -1.921408e+01 > ? ? ? ?Energy of MO: ? 336 ? ? occ ? ? -7.059709e-01 ? -1.921060e+01 > ? ? ? ?Energy of MO: ? 337 ? ? occ ? ? -7.039183e-01 ? -1.915474e+01 > ? ? ? ?Energy of MO: ? 338 ? ? occ ? ? -6.996486e-01 ? -1.903856e+01 > ? ? ? ?Energy of MO: ? 339 ? ? occ ? ? -6.985804e-01 ? -1.900949e+01 > ? ? ? ?Energy of MO: ? 340 ? ? occ ? ? -6.946883e-01 ? -1.890358e+01 > ? ? ? ?Energy of MO: ? 341 ? ? occ ? ? -6.932249e-01 ? -1.886376e+01 > ? ? ? ?Energy of MO: ? 342 ? ? occ ? ? -6.931240e-01 ? -1.886101e+01 > ? ? ? ?Energy of MO: ? 343 ? ? occ ? ? -6.906064e-01 ? -1.879251e+01 > ? ? ? ?Energy of MO: ? 344 ? ? occ ? ? -6.904647e-01 ? -1.878865e+01 > ? ? ? ?Energy of MO: ? 345 ? ? occ ? ? -6.878107e-01 ? -1.871643e+01 > ? ? ? ?Energy of MO: ? 346 ? ? occ ? ? -6.876980e-01 ? -1.871337e+01 > ? ? ? ?Energy of MO: ? 347 ? ? occ ? ? -6.851804e-01 ? -1.864486e+01 > ? ? ? ?Energy of MO: ? 348 ? ? occ ? ? -6.849115e-01 ? -1.863754e+01 > ? ? ? ?Energy of MO: ? 349 ? ? occ ? ? -6.847007e-01 ? -1.863180e+01 > ? ? ? ?Energy of MO: ? 350 ? ? occ ? ? -6.837379e-01 ? -1.860560e+01 > ? ? ? ?Energy of MO: ? 351 ? ? occ ? ? -6.835964e-01 ? -1.860175e+01 > ? ? ? ?Energy of MO: ? 352 ? ? occ ? ? -6.832807e-01 ? -1.859316e+01 > ? ? ? ?Energy of MO: ? 353 ? ? occ ? ? -6.831110e-01 ? -1.858854e+01 > ? ? ? ?Energy of MO: ? 354 ? ? occ ? ? -6.791033e-01 ? -1.847949e+01 > ? ? ? ?Energy of MO: ? 355 ? ? occ ? ? -6.782749e-01 ? -1.845695e+01 > ? ? ? ?Energy of MO: ? 356 ? ? occ ? ? -6.771441e-01 ? -1.842618e+01 > ? ? ? ?Energy of MO: ? 357 ? ? occ ? ? -6.766764e-01 ? -1.841345e+01 > ? ? ? ?Energy of MO: ? 358 ? ? occ ? ? -6.749343e-01 ? -1.836604e+01 > ? ? ? ?Energy of MO: ? 359 ? ? occ ? ? -6.743219e-01 ? -1.834938e+01 > ? ? ? ?Energy of MO: ? 360 ? ? occ ? ? -6.724891e-01 ? -1.829951e+01 > ? ? ? ?Energy of MO: ? 361 ? ? occ ? ? -6.724151e-01 ? -1.829749e+01 > ? ? ? ?Energy of MO: ? 362 ? ? occ ? ? -6.719262e-01 ? -1.828419e+01 > ? ? ? ?Energy of MO: ? 363 ? ? occ ? ? -6.712461e-01 ? -1.826568e+01 > ? ? ? ?Energy of MO: ? 364 ? ? occ ? ? -6.699350e-01 ? -1.823000e+01 > ? ? ? ?Energy of MO: ? 365 ? ? occ ? ? -6.694925e-01 ? -1.821796e+01 > ? ? ? ?Energy of MO: ? 366 ? ? occ ? ? -6.688052e-01 ? -1.819926e+01 > ? ? ? ?Energy of MO: ? 367 ? ? occ ? ? -6.683137e-01 ? -1.818589e+01 > ? ? ? ?Energy of MO: ? 368 ? ? occ ? ? -6.680027e-01 ? -1.817742e+01 > ? ? ? ?Energy of MO: ? 369 ? ? occ ? ? -6.678116e-01 ? -1.817222e+01 > ? ? ? ?Energy of MO: ? 370 ? ? occ ? ? -6.664707e-01 ? -1.813574e+01 > ? ? ? ?Energy of MO: ? 371 ? ? occ ? ? -6.658430e-01 ? -1.811866e+01 > ? ? ? ?Energy of MO: ? 372 ? ? occ ? ? -6.658004e-01 ? -1.811750e+01 > ? ? ? ?Energy of MO: ? 373 ? ? occ ? ? -6.655077e-01 ? -1.810953e+01 > ? ? ? ?Energy of MO: ? 374 ? ? occ ? ? -6.647391e-01 ? -1.808862e+01 > ? ? ? ?Energy of MO: ? 375 ? ? occ ? ? -6.645253e-01 ? -1.808280e+01 > ? ? ? ?Energy of MO: ? 376 ? ? occ ? ? -6.631415e-01 ? -1.804514e+01 > ? ? ? ?Energy of MO: ? 377 ? ? occ ? ? -6.629726e-01 ? -1.804055e+01 > ? ? ? ?Energy of MO: ? 378 ? ? occ ? ? -6.620551e-01 ? -1.801558e+01 > ? ? ? ?Energy of MO: ? 379 ? ? occ ? ? -6.609194e-01 ? -1.798467e+01 > ? ? ? ?Energy of MO: ? 380 ? ? occ ? ? -6.592767e-01 ? -1.793998e+01 > ? ? ? ?Energy of MO: ? 381 ? ? occ ? ? -6.562525e-01 ? -1.785768e+01 > ? ? ? ?Energy of MO: ? 382 ? ? occ ? ? -6.553958e-01 ? -1.783437e+01 > ? ? ? ?Energy of MO: ? 383 ? ? occ ? ? -6.534144e-01 ? -1.778045e+01 > ? ? ? ?Energy of MO: ? 384 ? ? occ ? ? -6.527944e-01 ? -1.776358e+01 > ? ? ? ?Energy of MO: ? 385 ? ? occ ? ? -6.526815e-01 ? -1.776051e+01 > ? ? ? ?Energy of MO: ? 386 ? ? occ ? ? -6.513571e-01 ? -1.772447e+01 > ? ? ? ?Energy of MO: ? 387 ? ? occ ? ? -6.512679e-01 ? -1.772204e+01 > ? ? ? ?Energy of MO: ? 388 ? ? occ ? ? -6.508589e-01 ? -1.771091e+01 > ? ? ? ?Energy of MO: ? 389 ? ? occ ? ? -6.484869e-01 ? -1.764637e+01 > ? ? ? ?Energy of MO: ? 390 ? ? occ ? ? -6.477834e-01 ? -1.762722e+01 > ? ? ? ?Energy of MO: ? 391 ? ? occ ? ? -6.477078e-01 ? -1.762517e+01 > ? ? ? ?Energy of MO: ? 392 ? ? occ ? ? -6.465786e-01 ? -1.759444e+01 > ? ? ? ?Energy of MO: ? 393 ? ? occ ? ? -6.449959e-01 ? -1.755137e+01 > ? ? ? ?Energy of MO: ? 394 ? ? occ ? ? -6.439449e-01 ? -1.752277e+01 > ? ? ? ?Energy of MO: ? 395 ? ? occ ? ? -6.434849e-01 ? -1.751025e+01 > ? ? ? ?Energy of MO: ? 396 ? ? occ ? ? -6.415091e-01 ? -1.745649e+01 > ? ? ? ?Energy of MO: ? 397 ? ? occ ? ? -6.407181e-01 ? -1.743497e+01 > ? ? ? ?Energy of MO: ? 398 ? ? occ ? ? -6.399808e-01 ? -1.741490e+01 > ? ? ? ?Energy of MO: ? 399 ? ? occ ? ? -6.394629e-01 ? -1.740081e+01 > ? ? ? ?Energy of MO: ? 400 ? ? occ ? ? -6.394366e-01 ? -1.740009e+01 > ? ? ? ?Energy of MO: ? 401 ? ? occ ? ? -6.380818e-01 ? -1.736323e+01 > ? ? ? ?Energy of MO: ? 402 ? ? occ ? ? -6.368274e-01 ? -1.732909e+01 > ? ? ? ?Energy of MO: ? 403 ? ? occ ? ? -6.357034e-01 ? -1.729851e+01 > ? ? ? ?Energy of MO: ? 404 ? ? occ ? ? -6.354638e-01 ? -1.729199e+01 > ? ? ? ?Energy of MO: ? 405 ? ? occ ? ? -6.336207e-01 ? -1.724183e+01 > ? ? ? ?Energy of MO: ? 406 ? ? occ ? ? -6.335291e-01 ? -1.723934e+01 > ? ? ? ?Energy of MO: ? 407 ? ? occ ? ? -6.331731e-01 ? -1.722965e+01 > ? ? ? ?Energy of MO: ? 408 ? ? occ ? ? -6.329225e-01 ? -1.722284e+01 > ? ? ? ?Energy of MO: ? 409 ? ? occ ? ? -6.314426e-01 ? -1.718257e+01 > ? ? ? ?Energy of MO: ? 410 ? ? occ ? ? -6.312152e-01 ? -1.717638e+01 > ? ? ? ?Energy of MO: ? 411 ? ? occ ? ? -6.305209e-01 ? -1.715748e+01 > ? ? ? ?Energy of MO: ? 412 ? ? occ ? ? -6.303610e-01 ? -1.715313e+01 > ? ? ? ?Energy of MO: ? 413 ? ? occ ? ? -6.282413e-01 ? -1.709545e+01 > ? ? ? ?Energy of MO: ? 414 ? ? occ ? ? -6.282112e-01 ? -1.709463e+01 > ? ? ? ?Energy of MO: ? 415 ? ? occ ? ? -6.278060e-01 ? -1.708361e+01 > ? ? ? ?Energy of MO: ? 416 ? ? occ ? ? -6.275165e-01 ? -1.707573e+01 > ? ? ? ?Energy of MO: ? 417 ? ? occ ? ? -6.273759e-01 ? -1.707190e+01 > ? ? ? ?Energy of MO: ? 418 ? ? occ ? ? -6.271564e-01 ? -1.706593e+01 > ? ? ? ?Energy of MO: ? 419 ? ? occ ? ? -6.270102e-01 ? -1.706195e+01 > ? ? ? ?Energy of MO: ? 420 ? ? occ ? ? -6.265056e-01 ? -1.704822e+01 > ? ? ? ?Energy of MO: ? 421 ? ? occ ? ? -6.252192e-01 ? -1.701322e+01 > ? ? ? ?Energy of MO: ? 422 ? ? occ ? ? -6.238251e-01 ? -1.697528e+01 > ? ? ? ?Energy of MO: ? 423 ? ? occ ? ? -6.220403e-01 ? -1.692671e+01 > ? ? ? ?Energy of MO: ? 424 ? ? occ ? ? -6.212694e-01 ? -1.690574e+01 > ? ? ? ?Energy of MO: ? 425 ? ? occ ? ? -6.199156e-01 ? -1.686890e+01 > ? ? ? ?Energy of MO: ? 426 ? ? occ ? ? -6.192033e-01 ? -1.684952e+01 > ? ? ? ?Energy of MO: ? 427 ? ? occ ? ? -6.189292e-01 ? -1.684206e+01 > ? ? ? ?Energy of MO: ? 428 ? ? occ ? ? -6.170517e-01 ? -1.679096e+01 > ? ? ? ?Energy of MO: ? 429 ? ? occ ? ? -6.159577e-01 ? -1.676120e+01 > ? ? ? ?Energy of MO: ? 430 ? ? occ ? ? -6.157335e-01 ? -1.675509e+01 > ? ? ? ?Energy of MO: ? 431 ? ? occ ? ? -6.140023e-01 ? -1.670799e+01 > ? ? ? ?Energy of MO: ? 432 ? ? occ ? ? -6.139385e-01 ? -1.670625e+01 > ? ? ? ?Energy of MO: ? 433 ? ? occ ? ? -6.114859e-01 ? -1.663951e+01 > ? ? ? ?Energy of MO: ? 434 ? ? occ ? ? -6.107782e-01 ? -1.662025e+01 > ? ? ? ?Energy of MO: ? 435 ? ? occ ? ? -6.106496e-01 ? -1.661675e+01 > ? ? ? ?Energy of MO: ? 436 ? ? occ ? ? -6.099445e-01 ? -1.659757e+01 > ? ? ? ?Energy of MO: ? 437 ? ? occ ? ? -6.097965e-01 ? -1.659354e+01 > ? ? ? ?Energy of MO: ? 438 ? ? occ ? ? -6.096858e-01 ? -1.659053e+01 > ? ? ? ?Energy of MO: ? 439 ? ? occ ? ? -6.090875e-01 ? -1.657425e+01 > ? ? ? ?Energy of MO: ? 440 ? ? occ ? ? -6.090438e-01 ? -1.657306e+01 > ? ? ? ?Energy of MO: ? 441 ? ? occ ? ? -6.077898e-01 ? -1.653893e+01 > ? ? ? ?Energy of MO: ? 442 ? ? occ ? ? -6.073746e-01 ? -1.652764e+01 > ? ? ? ?Energy of MO: ? 443 ? ? occ ? ? -6.072482e-01 ? -1.652420e+01 > ? ? ? ?Energy of MO: ? 444 ? ? occ ? ? -6.069834e-01 ? -1.651699e+01 > ? ? ? ?Energy of MO: ? 445 ? ? occ ? ? -6.068840e-01 ? -1.651429e+01 > ? ? ? ?Energy of MO: ? 446 ? ? occ ? ? -6.043981e-01 ? -1.644664e+01 > ? ? ? ?Energy of MO: ? 447 ? ? occ ? ? -6.042255e-01 ? -1.644194e+01 > ? ? ? ?Energy of MO: ? 448 ? ? occ ? ? -6.039308e-01 ? -1.643393e+01 > ? ? ? ?Energy of MO: ? 449 ? ? occ ? ? -6.037843e-01 ? -1.642994e+01 > ? ? ? ?Energy of MO: ? 450 ? ? occ ? ? -6.034473e-01 ? -1.642077e+01 > ? ? ? ?Energy of MO: ? 451 ? ? occ ? ? -6.029784e-01 ? -1.640801e+01 > ? ? ? ?Energy of MO: ? 452 ? ? occ ? ? -6.028093e-01 ? -1.640341e+01 > ? ? ? ?Energy of MO: ? 453 ? ? occ ? ? -6.023520e-01 ? -1.639096e+01 > ? ? ? ?Energy of MO: ? 454 ? ? occ ? ? -6.020281e-01 ? -1.638215e+01 > ? ? ? ?Energy of MO: ? 455 ? ? occ ? ? -6.009364e-01 ? -1.635244e+01 > ? ? ? ?Energy of MO: ? 456 ? ? occ ? ? -5.998512e-01 ? -1.632291e+01 > ? ? ? ?Energy of MO: ? 457 ? ? occ ? ? -5.996706e-01 ? -1.631800e+01 > ? ? ? ?Energy of MO: ? 458 ? ? occ ? ? -5.988959e-01 ? -1.629692e+01 > ? ? ? ?Energy of MO: ? 459 ? ? occ ? ? -5.988535e-01 ? -1.629576e+01 > ? ? ? ?Energy of MO: ? 460 ? ? occ ? ? -5.987292e-01 ? -1.629238e+01 > ? ? ? ?Energy of MO: ? 461 ? ? occ ? ? -5.985591e-01 ? -1.628775e+01 > ? ? ? ?Energy of MO: ? 462 ? ? occ ? ? -5.984842e-01 ? -1.628571e+01 > ? ? ? ?Energy of MO: ? 463 ? ? occ ? ? -5.975453e-01 ? -1.626016e+01 > ? ? ? ?Energy of MO: ? 464 ? ? occ ? ? -5.968508e-01 ? -1.624127e+01 > ? ? ? ?Energy of MO: ? 465 ? ? occ ? ? -5.965560e-01 ? -1.623325e+01 > ? ? ? ?Energy of MO: ? 466 ? ? occ ? ? -5.958916e-01 ? -1.621517e+01 > ? ? ? ?Energy of MO: ? 467 ? ? occ ? ? -5.953585e-01 ? -1.620066e+01 > ? ? ? ?Energy of MO: ? 468 ? ? occ ? ? -5.948744e-01 ? -1.618749e+01 > ? ? ? ?Energy of MO: ? 469 ? ? occ ? ? -5.947776e-01 ? -1.618485e+01 > ? ? ? ?Energy of MO: ? 470 ? ? occ ? ? -5.925715e-01 ? -1.612482e+01 > ? ? ? ?Energy of MO: ? 471 ? ? occ ? ? -5.924994e-01 ? -1.612286e+01 > ? ? ? ?Energy of MO: ? 472 ? ? occ ? ? -5.915325e-01 ? -1.609655e+01 > ? ? ? ?Energy of MO: ? 473 ? ? occ ? ? -5.914567e-01 ? -1.609448e+01 > ? ? ? ?Energy of MO: ? 474 ? ? occ ? ? -5.910202e-01 ? -1.608261e+01 > ? ? ? ?Energy of MO: ? 475 ? ? occ ? ? -5.908041e-01 ? -1.607673e+01 > ? ? ? ?Energy of MO: ? 476 ? ? occ ? ? -5.902489e-01 ? -1.606162e+01 > ? ? ? ?Energy of MO: ? 477 ? ? occ ? ? -5.898397e-01 ? -1.605048e+01 > ? ? ? ?Energy of MO: ? 478 ? ? occ ? ? -5.894352e-01 ? -1.603948e+01 > ? ? ? ?Energy of MO: ? 479 ? ? occ ? ? -5.892662e-01 ? -1.603488e+01 > ? ? ? ?Energy of MO: ? 480 ? ? occ ? ? -5.887680e-01 ? -1.602132e+01 > ? ? ? ?Energy of MO: ? 481 ? ? occ ? ? -5.883326e-01 ? -1.600947e+01 > ? ? ? ?Energy of MO: ? 482 ? ? occ ? ? -5.879750e-01 ? -1.599974e+01 > ? ? ? ?Energy of MO: ? 483 ? ? occ ? ? -5.875231e-01 ? -1.598745e+01 > ? ? ? ?Energy of MO: ? 484 ? ? occ ? ? -5.871920e-01 ? -1.597844e+01 > ? ? ? ?Energy of MO: ? 485 ? ? occ ? ? -5.870280e-01 ? -1.597397e+01 > ? ? ? ?Energy of MO: ? 486 ? ? occ ? ? -5.869478e-01 ? -1.597179e+01 > ? ? ? ?Energy of MO: ? 487 ? ? occ ? ? -5.865532e-01 ? -1.596105e+01 > ? ? ? ?Energy of MO: ? 488 ? ? occ ? ? -5.862849e-01 ? -1.595375e+01 > ? ? ? ?Energy of MO: ? 489 ? ? occ ? ? -5.862385e-01 ? -1.595249e+01 > ? ? ? ?Energy of MO: ? 490 ? ? occ ? ? -5.861911e-01 ? -1.595120e+01 > ? ? ? ?Energy of MO: ? 491 ? ? occ ? ? -5.860568e-01 ? -1.594754e+01 > ? ? ? ?Energy of MO: ? 492 ? ? occ ? ? -5.856130e-01 ? -1.593547e+01 > ? ? ? ?Energy of MO: ? 493 ? ? occ ? ? -5.847809e-01 ? -1.591283e+01 > ? ? ? ?Energy of MO: ? 494 ? ? occ ? ? -5.847181e-01 ? -1.591112e+01 > ? ? ? ?Energy of MO: ? 495 ? ? occ ? ? -5.846323e-01 ? -1.590878e+01 > ? ? ? ?Energy of MO: ? 496 ? ? occ ? ? -5.845584e-01 ? -1.590677e+01 > ? ? ? ?Energy of MO: ? 497 ? ? occ ? ? -5.842102e-01 ? -1.589730e+01 > ? ? ? ?Energy of MO: ? 498 ? ? occ ? ? -5.836581e-01 ? -1.588227e+01 > ? ? ? ?Energy of MO: ? 499 ? ? occ ? ? -5.836339e-01 ? -1.588161e+01 > ? ? ? ?Energy of MO: ? 500 ? ? occ ? ? -5.829606e-01 ? -1.586329e+01 > ? ? ? ?Energy of MO: ? 501 ? ? occ ? ? -5.820561e-01 ? -1.583868e+01 > ? ? ? ?Energy of MO: ? 502 ? ? occ ? ? -5.819645e-01 ? -1.583619e+01 > ? ? ? ?Energy of MO: ? 503 ? ? occ ? ? -5.816232e-01 ? -1.582690e+01 > ? ? ? ?Energy of MO: ? 504 ? ? occ ? ? -5.815705e-01 ? -1.582547e+01 > ? ? ? ?Energy of MO: ? 505 ? ? occ ? ? -5.807768e-01 ? -1.580387e+01 > ? ? ? ?Energy of MO: ? 506 ? ? occ ? ? -5.794075e-01 ? -1.576661e+01 > ? ? ? ?Energy of MO: ? 507 ? ? occ ? ? -5.792243e-01 ? -1.576162e+01 > ? ? ? ?Energy of MO: ? 508 ? ? occ ? ? -5.790545e-01 ? -1.575700e+01 > ? ? ? ?Energy of MO: ? 509 ? ? occ ? ? -5.786652e-01 ? -1.574641e+01 > ? ? ? ?Energy of MO: ? 510 ? ? occ ? ? -5.785897e-01 ? -1.574435e+01 > ? ? ? ?Energy of MO: ? 511 ? ? occ ? ? -5.775343e-01 ? -1.571563e+01 > ? ? ? ?Energy of MO: ? 512 ? ? occ ? ? -5.774466e-01 ? -1.571325e+01 > ? ? ? ?Energy of MO: ? 513 ? ? occ ? ? -5.770286e-01 ? -1.570187e+01 > ? ? ? ?Energy of MO: ? 514 ? ? occ ? ? -5.769099e-01 ? -1.569864e+01 > ? ? ? ?Energy of MO: ? 515 ? ? occ ? ? -5.765458e-01 ? -1.568874e+01 > ? ? ? ?Energy of MO: ? 516 ? ? occ ? ? -5.761037e-01 ? -1.567670e+01 > ? ? ? ?Energy of MO: ? 517 ? ? occ ? ? -5.759746e-01 ? -1.567319e+01 > ? ? ? ?Energy of MO: ? 518 ? ? occ ? ? -5.757291e-01 ? -1.566651e+01 > ? ? ? ?Energy of MO: ? 519 ? ? occ ? ? -5.749045e-01 ? -1.564407e+01 > ? ? ? ?Energy of MO: ? 520 ? ? occ ? ? -5.745948e-01 ? -1.563565e+01 > ? ? ? ?Energy of MO: ? 521 ? ? occ ? ? -5.743659e-01 ? -1.562942e+01 > ? ? ? ?Energy of MO: ? 522 ? ? occ ? ? -5.743317e-01 ? -1.562849e+01 > ? ? ? ?Energy of MO: ? 523 ? ? occ ? ? -5.738299e-01 ? -1.561483e+01 > ? ? ? ?Energy of MO: ? 524 ? ? occ ? ? -5.735303e-01 ? -1.560668e+01 > ? ? ? ?Energy of MO: ? 525 ? ? occ ? ? -5.725765e-01 ? -1.558072e+01 > ? ? ? ?Energy of MO: ? 526 ? ? occ ? ? -5.723183e-01 ? -1.557370e+01 > ? ? ? ?Energy of MO: ? 527 ? ? occ ? ? -5.722721e-01 ? -1.557244e+01 > ? ? ? ?Energy of MO: ? 528 ? ? occ ? ? -5.719880e-01 ? -1.556471e+01 > ? ? ? ?Energy of MO: ? 529 ? ? occ ? ? -5.712052e-01 ? -1.554341e+01 > ? ? ? ?Energy of MO: ? 530 ? ? occ ? ? -5.711644e-01 ? -1.554230e+01 > ? ? ? ?Energy of MO: ? 531 ? ? occ ? ? -5.707578e-01 ? -1.553123e+01 > ? ? ? ?Energy of MO: ? 532 ? ? occ ? ? -5.695255e-01 ? -1.549770e+01 > ? ? ? ?Energy of MO: ? 533 ? ? occ ? ? -5.689240e-01 ? -1.548133e+01 > ? ? ? ?Energy of MO: ? 534 ? ? occ ? ? -5.684414e-01 ? -1.546820e+01 > ? ? ? ?Energy of MO: ? 535 ? ? occ ? ? -5.680388e-01 ? -1.545725e+01 > ? ? ? ?Energy of MO: ? 536 ? ? occ ? ? -5.679394e-01 ? -1.545454e+01 > ? ? ? ?Energy of MO: ? 537 ? ? occ ? ? -5.675534e-01 ? -1.544404e+01 > ? ? ? ?Energy of MO: ? 538 ? ? occ ? ? -5.672129e-01 ? -1.543477e+01 > ? ? ? ?Energy of MO: ? 539 ? ? occ ? ? -5.667916e-01 ? -1.542331e+01 > ? ? ? ?Energy of MO: ? 540 ? ? occ ? ? -5.661264e-01 ? -1.540521e+01 > ? ? ? ?Energy of MO: ? 541 ? ? occ ? ? -5.658414e-01 ? -1.539745e+01 > ? ? ? ?Energy of MO: ? 542 ? ? occ ? ? -5.649274e-01 ? -1.537258e+01 > ? ? ? ?Energy of MO: ? 543 ? ? occ ? ? -5.644835e-01 ? -1.536050e+01 > ? ? ? ?Energy of MO: ? 544 ? ? occ ? ? -5.639730e-01 ? -1.534661e+01 > ? ? ? ?Energy of MO: ? 545 ? ? occ ? ? -5.631984e-01 ? -1.532553e+01 > ? ? ? ?Energy of MO: ? 546 ? ? occ ? ? -5.626027e-01 ? -1.530932e+01 > ? ? ? ?Energy of MO: ? 547 ? ? occ ? ? -5.611616e-01 ? -1.527011e+01 > ? ? ? ?Energy of MO: ? 548 ? ? occ ? ? -5.606063e-01 ? -1.525500e+01 > ? ? ? ?Energy of MO: ? 549 ? ? occ ? ? -5.602849e-01 ? -1.524625e+01 > ? ? ? ?Energy of MO: ? 550 ? ? occ ? ? -5.600084e-01 ? -1.523873e+01 > ? ? ? ?Energy of MO: ? 551 ? ? occ ? ? -5.583014e-01 ? -1.519228e+01 > ? ? ? ?Energy of MO: ? 552 ? ? occ ? ? -5.576309e-01 ? -1.517403e+01 > ? ? ? ?Energy of MO: ? 553 ? ? occ ? ? -5.575909e-01 ? -1.517294e+01 > ? ? ? ?Energy of MO: ? 554 ? ? occ ? ? -5.560891e-01 ? -1.513208e+01 > ? ? ? ?Energy of MO: ? 555 ? ? occ ? ? -5.539436e-01 ? -1.507369e+01 > ? ? ? ?Energy of MO: ? 556 ? ? occ ? ? -5.531480e-01 ? -1.505204e+01 > ? ? ? ?Energy of MO: ? 557 ? ? occ ? ? -5.526713e-01 ? -1.503907e+01 > ? ? ? ?Energy of MO: ? 558 ? ? occ ? ? -5.521128e-01 ? -1.502387e+01 > ? ? ? ?Energy of MO: ? 559 ? ? occ ? ? -5.514668e-01 ? -1.500630e+01 > ? ? ? ?Energy of MO: ? 560 ? ? occ ? ? -5.512362e-01 ? -1.500002e+01 > ? ? ? ?Energy of MO: ? 561 ? ? occ ? ? -5.505077e-01 ? -1.498020e+01 > ? ? ? ?Energy of MO: ? 562 ? ? occ ? ? -5.493829e-01 ? -1.494959e+01 > ? ? ? ?Energy of MO: ? 563 ? ? occ ? ? -5.479122e-01 ? -1.490957e+01 > ? ? ? ?Energy of MO: ? 564 ? ? occ ? ? -5.467709e-01 ? -1.487851e+01 > ? ? ? ?Energy of MO: ? 565 ? ? occ ? ? -5.456231e-01 ? -1.484728e+01 > ? ? ? ?Energy of MO: ? 566 ? ? occ ? ? -5.454033e-01 ? -1.484130e+01 > ? ? ? ?Energy of MO: ? 567 ? ? occ ? ? -5.452155e-01 ? -1.483619e+01 > ? ? ? ?Energy of MO: ? 568 ? ? occ ? ? -5.446886e-01 ? -1.482185e+01 > ? ? ? ?Energy of MO: ? 569 ? ? occ ? ? -5.445651e-01 ? -1.481849e+01 > ? ? ? ?Energy of MO: ? 570 ? ? occ ? ? -5.438541e-01 ? -1.479914e+01 > ? ? ? ?Energy of MO: ? 571 ? ? occ ? ? -5.436832e-01 ? -1.479449e+01 > ? ? ? ?Energy of MO: ? 572 ? ? occ ? ? -5.433104e-01 ? -1.478435e+01 > ? ? ? ?Energy of MO: ? 573 ? ? occ ? ? -5.430490e-01 ? -1.477723e+01 > ? ? ? ?Energy of MO: ? 574 ? ? occ ? ? -5.427707e-01 ? -1.476966e+01 > ? ? ? ?Energy of MO: ? 575 ? ? occ ? ? -5.420923e-01 ? -1.475120e+01 > ? ? ? ?Energy of MO: ? 576 ? ? occ ? ? -5.419291e-01 ? -1.474676e+01 > ? ? ? ?Energy of MO: ? 577 ? ? occ ? ? -5.414298e-01 ? -1.473317e+01 > ? ? ? ?Energy of MO: ? 578 ? ? occ ? ? -5.406538e-01 ? -1.471206e+01 > ? ? ? ?Energy of MO: ? 579 ? ? occ ? ? -5.395604e-01 ? -1.468230e+01 > ? ? ? ?Energy of MO: ? 580 ? ? occ ? ? -5.393924e-01 ? -1.467773e+01 > ? ? ? ?Energy of MO: ? 581 ? ? occ ? ? -5.387480e-01 ? -1.466020e+01 > ? ? ? ?Energy of MO: ? 582 ? ? occ ? ? -5.379351e-01 ? -1.463808e+01 > ? ? ? ?Energy of MO: ? 583 ? ? occ ? ? -5.376730e-01 ? -1.463094e+01 > ? ? ? ?Energy of MO: ? 584 ? ? occ ? ? -5.374564e-01 ? -1.462505e+01 > ? ? ? ?Energy of MO: ? 585 ? ? occ ? ? -5.368610e-01 ? -1.460885e+01 > ? ? ? ?Energy of MO: ? 586 ? ? occ ? ? -5.359077e-01 ? -1.458291e+01 > ? ? ? ?Energy of MO: ? 587 ? ? occ ? ? -5.353595e-01 ? -1.456799e+01 > ? ? ? ?Energy of MO: ? 588 ? ? occ ? ? -5.342448e-01 ? -1.453766e+01 > ? ? ? ?Energy of MO: ? 589 ? ? occ ? ? -5.340449e-01 ? -1.453222e+01 > ? ? ? ?Energy of MO: ? 590 ? ? occ ? ? -5.335703e-01 ? -1.451930e+01 > ? ? ? ?Energy of MO: ? 591 ? ? occ ? ? -5.334278e-01 ? -1.451543e+01 > ? ? ? ?Energy of MO: ? 592 ? ? occ ? ? -5.333429e-01 ? -1.451312e+01 > ? ? ? ?Energy of MO: ? 593 ? ? occ ? ? -5.316309e-01 ? -1.446653e+01 > ? ? ? ?Energy of MO: ? 594 ? ? occ ? ? -5.311175e-01 ? -1.445256e+01 > ? ? ? ?Energy of MO: ? 595 ? ? occ ? ? -5.306577e-01 ? -1.444005e+01 > ? ? ? ?Energy of MO: ? 596 ? ? occ ? ? -5.295502e-01 ? -1.440991e+01 > ? ? ? ?Energy of MO: ? 597 ? ? occ ? ? -5.287343e-01 ? -1.438771e+01 > ? ? ? ?Energy of MO: ? 598 ? ? occ ? ? -5.271743e-01 ? -1.434526e+01 > ? ? ? ?Energy of MO: ? 599 ? ? occ ? ? -5.262471e-01 ? -1.432003e+01 > ? ? ? ?Energy of MO: ? 600 ? ? occ ? ? -5.258919e-01 ? -1.431036e+01 > ? ? ? ?Energy of MO: ? 601 ? ? occ ? ? -5.219156e-01 ? -1.420216e+01 > ? ? ? ?Energy of MO: ? 602 ? ? occ ? ? -5.216339e-01 ? -1.419449e+01 > ? ? ? ?Energy of MO: ? 603 ? ? occ ? ? -5.207934e-01 ? -1.417162e+01 > ? ? ? ?Energy of MO: ? 604 ? ? occ ? ? -5.198108e-01 ? -1.414488e+01 > ? ? ? ?Energy of MO: ? 605 ? ? occ ? ? -5.192118e-01 ? -1.412859e+01 > ? ? ? ?Energy of MO: ? 606 ? ? occ ? ? -5.177211e-01 ? -1.408802e+01 > ? ? ? ?Energy of MO: ? 607 ? ? occ ? ? -5.170382e-01 ? -1.406944e+01 > ? ? ? ?Energy of MO: ? 608 ? ? occ ? ? -5.161371e-01 ? -1.404492e+01 > ? ? ? ?Energy of MO: ? 609 ? ? occ ? ? -5.152501e-01 ? -1.402078e+01 > ? ? ? ?Energy of MO: ? 610 ? ? occ ? ? -5.149237e-01 ? -1.401190e+01 > ? ? ? ?Energy of MO: ? 611 ? ? occ ? ? -5.143441e-01 ? -1.399613e+01 > ? ? ? ?Energy of MO: ? 612 ? ? occ ? ? -5.123365e-01 ? -1.394150e+01 > ? ? ? ?Energy of MO: ? 613 ? ? occ ? ? -5.122455e-01 ? -1.393902e+01 > ? ? ? ?Energy of MO: ? 614 ? ? occ ? ? -5.117549e-01 ? -1.392567e+01 > ? ? ? ?Energy of MO: ? 615 ? ? occ ? ? -5.116400e-01 ? -1.392255e+01 > ? ? ? ?Energy of MO: ? 616 ? ? occ ? ? -5.111469e-01 ? -1.390913e+01 > ? ? ? ?Energy of MO: ? 617 ? ? occ ? ? -5.085042e-01 ? -1.383721e+01 > ? ? ? ?Energy of MO: ? 618 ? ? occ ? ? -5.078101e-01 ? -1.381833e+01 > ? ? ? ?Energy of MO: ? 619 ? ? occ ? ? -5.076380e-01 ? -1.381364e+01 > ? ? ? ?Energy of MO: ? 620 ? ? occ ? ? -5.070856e-01 ? -1.379861e+01 > ? ? ? ?Energy of MO: ? 621 ? ? occ ? ? -5.061483e-01 ? -1.377311e+01 > ? ? ? ?Energy of MO: ? 622 ? ? occ ? ? -5.051722e-01 ? -1.374655e+01 > ? ? ? ?Energy of MO: ? 623 ? ? occ ? ? -5.050283e-01 ? -1.374263e+01 > ? ? ? ?Energy of MO: ? 624 ? ? occ ? ? -5.044535e-01 ? -1.372699e+01 > ? ? ? ?Energy of MO: ? 625 ? ? occ ? ? -5.034313e-01 ? -1.369917e+01 > ? ? ? ?Energy of MO: ? 626 ? ? occ ? ? -5.033655e-01 ? -1.369738e+01 > ? ? ? ?Energy of MO: ? 627 ? ? occ ? ? -5.026776e-01 ? -1.367866e+01 > ? ? ? ?Energy of MO: ? 628 ? ? occ ? ? -5.025820e-01 ? -1.367606e+01 > ? ? ? ?Energy of MO: ? 629 ? ? occ ? ? -5.016584e-01 ? -1.365093e+01 > ? ? ? ?Energy of MO: ? 630 ? ? occ ? ? -5.007499e-01 ? -1.362621e+01 > ? ? ? ?Energy of MO: ? 631 ? ? occ ? ? -5.006394e-01 ? -1.362320e+01 > ? ? ? ?Energy of MO: ? 632 ? ? occ ? ? -5.000959e-01 ? -1.360841e+01 > ? ? ? ?Energy of MO: ? 633 ? ? occ ? ? -5.000433e-01 ? -1.360698e+01 > ? ? ? ?Energy of MO: ? 634 ? ? occ ? ? -4.994957e-01 ? -1.359208e+01 > ? ? ? ?Energy of MO: ? 635 ? ? occ ? ? -4.994128e-01 ? -1.358982e+01 > ? ? ? ?Energy of MO: ? 636 ? ? occ ? ? -4.993064e-01 ? -1.358693e+01 > ? ? ? ?Energy of MO: ? 637 ? ? occ ? ? -4.988438e-01 ? -1.357434e+01 > ? ? ? ?Energy of MO: ? 638 ? ? occ ? ? -4.983341e-01 ? -1.356047e+01 > ? ? ? ?Energy of MO: ? 639 ? ? occ ? ? -4.979808e-01 ? -1.355085e+01 > ? ? ? ?Energy of MO: ? 640 ? ? occ ? ? -4.966469e-01 ? -1.351456e+01 > ? ? ? ?Energy of MO: ? 641 ? ? occ ? ? -4.953227e-01 ? -1.347852e+01 > ? ? ? ?Energy of MO: ? 642 ? ? occ ? ? -4.950523e-01 ? -1.347117e+01 > ? ? ? ?Energy of MO: ? 643 ? ? occ ? ? -4.949878e-01 ? -1.346941e+01 > ? ? ? ?Energy of MO: ? 644 ? ? occ ? ? -4.947927e-01 ? -1.346410e+01 > ? ? ? ?Energy of MO: ? 645 ? ? occ ? ? -4.945789e-01 ? -1.345828e+01 > ? ? ? ?Energy of MO: ? 646 ? ? occ ? ? -4.942198e-01 ? -1.344851e+01 > ? ? ? ?Energy of MO: ? 647 ? ? occ ? ? -4.939822e-01 ? -1.344205e+01 > ? ? ? ?Energy of MO: ? 648 ? ? occ ? ? -4.928191e-01 ? -1.341040e+01 > ? ? ? ?Energy of MO: ? 649 ? ? occ ? ? -4.917073e-01 ? -1.338014e+01 > ? ? ? ?Energy of MO: ? 650 ? ? occ ? ? -4.916167e-01 ? -1.337768e+01 > ? ? ? ?Energy of MO: ? 651 ? ? occ ? ? -4.903587e-01 ? -1.334345e+01 > ? ? ? ?Energy of MO: ? 652 ? ? occ ? ? -4.900141e-01 ? -1.333407e+01 > ? ? ? ?Energy of MO: ? 653 ? ? occ ? ? -4.899391e-01 ? -1.333203e+01 > ? ? ? ?Energy of MO: ? 654 ? ? occ ? ? -4.896413e-01 ? -1.332393e+01 > ? ? ? ?Energy of MO: ? 655 ? ? occ ? ? -4.894737e-01 ? -1.331936e+01 > ? ? ? ?Energy of MO: ? 656 ? ? occ ? ? -4.890201e-01 ? -1.330702e+01 > ? ? ? ?Energy of MO: ? 657 ? ? occ ? ? -4.888701e-01 ? -1.330294e+01 > ? ? ? ?Energy of MO: ? 658 ? ? occ ? ? -4.887850e-01 ? -1.330062e+01 > ? ? ? ?Energy of MO: ? 659 ? ? occ ? ? -4.884552e-01 ? -1.329165e+01 > ? ? ? ?Energy of MO: ? 660 ? ? occ ? ? -4.879532e-01 ? -1.327799e+01 > ? ? ? ?Energy of MO: ? 661 ? ? occ ? ? -4.871828e-01 ? -1.325702e+01 > ? ? ? ?Energy of MO: ? 662 ? ? occ ? ? -4.864631e-01 ? -1.323744e+01 > ? ? ? ?Energy of MO: ? 663 ? ? occ ? ? -4.852684e-01 ? -1.320493e+01 > ? ? ? ?Energy of MO: ? 664 ? ? occ ? ? -4.847493e-01 ? -1.319080e+01 > ? ? ? ?Energy of MO: ? 665 ? ? occ ? ? -4.842041e-01 ? -1.317597e+01 > ? ? ? ?Energy of MO: ? 666 ? ? occ ? ? -4.841746e-01 ? -1.317517e+01 > ? ? ? ?Energy of MO: ? 667 ? ? occ ? ? -4.828624e-01 ? -1.313946e+01 > ? ? ? ?Energy of MO: ? 668 ? ? occ ? ? -4.825013e-01 ? -1.312963e+01 > ? ? ? ?Energy of MO: ? 669 ? ? occ ? ? -4.821847e-01 ? -1.312102e+01 > ? ? ? ?Energy of MO: ? 670 ? ? occ ? ? -4.819045e-01 ? -1.311339e+01 > ? ? ? ?Energy of MO: ? 671 ? ? occ ? ? -4.818547e-01 ? -1.311204e+01 > ? ? ? ?Energy of MO: ? 672 ? ? occ ? ? -4.816732e-01 ? -1.310710e+01 > ? ? ? ?Energy of MO: ? 673 ? ? occ ? ? -4.804080e-01 ? -1.307267e+01 > ? ? ? ?Energy of MO: ? 674 ? ? occ ? ? -4.798652e-01 ? -1.305790e+01 > ? ? ? ?Energy of MO: ? 675 ? ? occ ? ? -4.785506e-01 ? -1.302213e+01 > ? ? ? ?Energy of MO: ? 676 ? ? occ ? ? -4.778736e-01 ? -1.300371e+01 > ? ? ? ?Energy of MO: ? 677 ? ? occ ? ? -4.776263e-01 ? -1.299698e+01 > ? ? ? ?Energy of MO: ? 678 ? ? occ ? ? -4.774574e-01 ? -1.299238e+01 > ? ? ? ?Energy of MO: ? 679 ? ? occ ? ? -4.767395e-01 ? -1.297285e+01 > ? ? ? ?Energy of MO: ? 680 ? ? occ ? ? -4.760884e-01 ? -1.295513e+01 > ? ? ? ?Energy of MO: ? 681 ? ? occ ? ? -4.743750e-01 ? -1.290850e+01 > ? ? ? ?Energy of MO: ? 682 ? ? occ ? ? -4.742943e-01 ? -1.290631e+01 > ? ? ? ?Energy of MO: ? 683 ? ? occ ? ? -4.739149e-01 ? -1.289598e+01 > ? ? ? ?Energy of MO: ? 684 ? ? occ ? ? -4.727856e-01 ? -1.286526e+01 > ? ? ? ?Energy of MO: ? 685 ? ? occ ? ? -4.706776e-01 ? -1.280789e+01 > ? ? ? ?Energy of MO: ? 686 ? ? occ ? ? -4.706031e-01 ? -1.280586e+01 > ? ? ? ?Energy of MO: ? 687 ? ? occ ? ? -4.703370e-01 ? -1.279862e+01 > ? ? ? ?Energy of MO: ? 688 ? ? occ ? ? -4.702295e-01 ? -1.279570e+01 > ? ? ? ?Energy of MO: ? 689 ? ? occ ? ? -4.701083e-01 ? -1.279240e+01 > ? ? ? ?Energy of MO: ? 690 ? ? occ ? ? -4.695230e-01 ? -1.277647e+01 > ? ? ? ?Energy of MO: ? 691 ? ? occ ? ? -4.689553e-01 ? -1.276103e+01 > ? ? ? ?Energy of MO: ? 692 ? ? occ ? ? -4.687955e-01 ? -1.275668e+01 > ? ? ? ?Energy of MO: ? 693 ? ? occ ? ? -4.678430e-01 ? -1.273076e+01 > ? ? ? ?Energy of MO: ? 694 ? ? occ ? ? -4.666955e-01 ? -1.269953e+01 > ? ? ? ?Energy of MO: ? 695 ? ? occ ? ? -4.663133e-01 ? -1.268913e+01 > ? ? ? ?Energy of MO: ? 696 ? ? occ ? ? -4.662552e-01 ? -1.268755e+01 > ? ? ? ?Energy of MO: ? 697 ? ? occ ? ? -4.655038e-01 ? -1.266710e+01 > ? ? ? ?Energy of MO: ? 698 ? ? occ ? ? -4.652954e-01 ? -1.266143e+01 > ? ? ? ?Energy of MO: ? 699 ? ? occ ? ? -4.646839e-01 ? -1.264479e+01 > ? ? ? ?Energy of MO: ? 700 ? ? occ ? ? -4.637359e-01 ? -1.261900e+01 > ? ? ? ?Energy of MO: ? 701 ? ? occ ? ? -4.635910e-01 ? -1.261505e+01 > ? ? ? ?Energy of MO: ? 702 ? ? occ ? ? -4.633362e-01 ? -1.260812e+01 > ? ? ? ?Energy of MO: ? 703 ? ? occ ? ? -4.630487e-01 ? -1.260030e+01 > ? ? ? ?Energy of MO: ? 704 ? ? occ ? ? -4.614700e-01 ? -1.255734e+01 > ? ? ? ?Energy of MO: ? 705 ? ? occ ? ? -4.613078e-01 ? -1.255293e+01 > ? ? ? ?Energy of MO: ? 706 ? ? occ ? ? -4.604437e-01 ? -1.252941e+01 > ? ? ? ?Energy of MO: ? 707 ? ? occ ? ? -4.601892e-01 ? -1.252249e+01 > ? ? ? ?Energy of MO: ? 708 ? ? occ ? ? -4.593094e-01 ? -1.249854e+01 > ? ? ? ?Energy of MO: ? 709 ? ? occ ? ? -4.590436e-01 ? -1.249131e+01 > ? ? ? ?Energy of MO: ? 710 ? ? occ ? ? -4.570513e-01 ? -1.243710e+01 > ? ? ? ?Energy of MO: ? 711 ? ? occ ? ? -4.568092e-01 ? -1.243051e+01 > ? ? ? ?Energy of MO: ? 712 ? ? occ ? ? -4.561758e-01 ? -1.241328e+01 > ? ? ? ?Energy of MO: ? 713 ? ? occ ? ? -4.558687e-01 ? -1.240492e+01 > ? ? ? ?Energy of MO: ? 714 ? ? occ ? ? -4.557444e-01 ? -1.240154e+01 > ? ? ? ?Energy of MO: ? 715 ? ? occ ? ? -4.546454e-01 ? -1.237163e+01 > ? ? ? ?Energy of MO: ? 716 ? ? occ ? ? -4.542668e-01 ? -1.236133e+01 > ? ? ? ?Energy of MO: ? 717 ? ? occ ? ? -4.539207e-01 ? -1.235191e+01 > ? ? ? ?Energy of MO: ? 718 ? ? occ ? ? -4.527358e-01 ? -1.231967e+01 > ? ? ? ?Energy of MO: ? 719 ? ? occ ? ? -4.526887e-01 ? -1.231838e+01 > ? ? ? ?Energy of MO: ? 720 ? ? occ ? ? -4.508803e-01 ? -1.226918e+01 > ? ? ? ?Energy of MO: ? 721 ? ? occ ? ? -4.505071e-01 ? -1.225902e+01 > ? ? ? ?Energy of MO: ? 722 ? ? occ ? ? -4.499719e-01 ? -1.224446e+01 > ? ? ? ?Energy of MO: ? 723 ? ? occ ? ? -4.491021e-01 ? -1.222079e+01 > ? ? ? ?Energy of MO: ? 724 ? ? occ ? ? -4.472055e-01 ? -1.216918e+01 > ? ? ? ?Energy of MO: ? 725 ? ? occ ? ? -4.458142e-01 ? -1.213132e+01 > ? ? ? ?Energy of MO: ? 726 ? ? occ ? ? -4.440653e-01 ? -1.208373e+01 > ? ? ? ?Energy of MO: ? 727 ? ? occ ? ? -4.439729e-01 ? -1.208121e+01 > ? ? ? ?Energy of MO: ? 728 ? ? occ ? ? -4.435108e-01 ? -1.206864e+01 > ? ? ? ?Energy of MO: ? 729 ? ? occ ? ? -4.430206e-01 ? -1.205530e+01 > ? ? ? ?Energy of MO: ? 730 ? ? occ ? ? -4.420070e-01 ? -1.202772e+01 > ? ? ? ?Energy of MO: ? 731 ? ? occ ? ? -4.417375e-01 ? -1.202038e+01 > ? ? ? ?Energy of MO: ? 732 ? ? occ ? ? -4.410571e-01 ? -1.200187e+01 > ? ? ? ?Energy of MO: ? 733 ? ? occ ? ? -4.400374e-01 ? -1.197412e+01 > ? ? ? ?Energy of MO: ? 734 ? ? occ ? ? -4.383583e-01 ? -1.192843e+01 > ? ? ? ?Energy of MO: ? 735 ? ? occ ? ? -4.357480e-01 ? -1.185740e+01 > ? ? ? ?Energy of MO: ? 736 ? ? occ ? ? -4.342545e-01 ? -1.181676e+01 > ? ? ? ?Energy of MO: ? 737 ? ? occ ? ? -4.338950e-01 ? -1.180698e+01 > ? ? ? ?Energy of MO: ? 738 ? ? occ ? ? -4.330459e-01 ? -1.178387e+01 > ? ? ? ?Energy of MO: ? 739 ? ? occ ? ? -4.322892e-01 ? -1.176328e+01 > ? ? ? ?Energy of MO: ? 740 ? ? occ ? ? -4.314846e-01 ? -1.174139e+01 > ? ? ? ?Energy of MO: ? 741 ? ? occ ? ? -4.310558e-01 ? -1.172972e+01 > ? ? ? ?Energy of MO: ? 742 ? ? occ ? ? -4.280448e-01 ? -1.164778e+01 > ? ? ? ?Energy of MO: ? 743 ? ? occ ? ? -4.275304e-01 ? -1.163379e+01 > ? ? ? ?Energy of MO: ? 744 ? ? occ ? ? -4.269514e-01 ? -1.161803e+01 > ? ? ? ?Energy of MO: ? 745 ? ? occ ? ? -4.257267e-01 ? -1.158470e+01 > ? ? ? ?Energy of MO: ? 746 ? ? occ ? ? -4.257011e-01 ? -1.158401e+01 > ? ? ? ?Energy of MO: ? 747 ? ? occ ? ? -4.236358e-01 ? -1.152781e+01 > ? ? ? ?Energy of MO: ? 748 ? ? occ ? ? -4.235309e-01 ? -1.152496e+01 > ? ? ? ?Energy of MO: ? 749 ? ? occ ? ? -4.218957e-01 ? -1.148046e+01 > ? ? ? ?Energy of MO: ? 750 ? ? occ ? ? -4.216983e-01 ? -1.147509e+01 > ? ? ? ?Energy of MO: ? 751 ? ? occ ? ? -4.212995e-01 ? -1.146424e+01 > ? ? ? ?Energy of MO: ? 752 ? ? occ ? ? -4.201787e-01 ? -1.143373e+01 > ? ? ? ?Energy of MO: ? 753 ? ? occ ? ? -4.198788e-01 ? -1.142558e+01 > ? ? ? ?Energy of MO: ? 754 ? ? occ ? ? -4.189541e-01 ? -1.140041e+01 > ? ? ? ?Energy of MO: ? 755 ? ? occ ? ? -4.165113e-01 ? -1.133394e+01 > ? ? ? ?Energy of MO: ? 756 ? ? occ ? ? -4.159609e-01 ? -1.131896e+01 > ? ? ? ?Energy of MO: ? 757 ? ? occ ? ? -4.156871e-01 ? -1.131151e+01 > ? ? ? ?Energy of MO: ? 758 ? ? occ ? ? -4.153431e-01 ? -1.130215e+01 > ? ? ? ?Energy of MO: ? 759 ? ? occ ? ? -4.134253e-01 ? -1.124997e+01 > ? ? ? ?Energy of MO: ? 760 ? ? occ ? ? -4.131063e-01 ? -1.124128e+01 > ? ? ? ?Energy of MO: ? 761 ? ? occ ? ? -4.110523e-01 ? -1.118539e+01 > ? ? ? ?Energy of MO: ? 762 ? ? occ ? ? -4.097855e-01 ? -1.115092e+01 > ? ? ? ?Energy of MO: ? 763 ? ? occ ? ? -4.096978e-01 ? -1.114853e+01 > ? ? ? ?Energy of MO: ? 764 ? ? occ ? ? -4.090688e-01 ? -1.113142e+01 > ? ? ? ?Energy of MO: ? 765 ? ? occ ? ? -4.070966e-01 ? -1.107775e+01 > ? ? ? ?Energy of MO: ? 766 ? ? occ ? ? -4.048355e-01 ? -1.101622e+01 > ? ? ? ?Energy of MO: ? 767 ? ? occ ? ? -4.042513e-01 ? -1.100033e+01 > ? ? ? ?Energy of MO: ? 768 ? ? occ ? ? -4.023159e-01 ? -1.094766e+01 > ? ? ? ?Energy of MO: ? 769 ? ? occ ? ? -4.003415e-01 ? -1.089393e+01 > ? ? ? ?Energy of MO: ? 770 ? ? occ ? ? -4.001243e-01 ? -1.088802e+01 > ? ? ? ?Energy of MO: ? 771 ? ? occ ? ? -3.990014e-01 ? -1.085747e+01 > ? ? ? ?Energy of MO: ? 772 ? ? occ ? ? -3.978222e-01 ? -1.082538e+01 > ? ? ? ?Energy of MO: ? 773 ? ? occ ? ? -3.958853e-01 ? -1.077267e+01 > ? ? ? ?Energy of MO: ? 774 ? ? occ ? ? -3.958411e-01 ? -1.077147e+01 > ? ? ? ?Energy of MO: ? 775 ? ? occ ? ? -3.955603e-01 ? -1.076383e+01 > ? ? ? ?Energy of MO: ? 776 ? ? occ ? ? -3.941071e-01 ? -1.072429e+01 > ? ? ? ?Energy of MO: ? 777 ? ? occ ? ? -3.932290e-01 ? -1.070039e+01 > ? ? ? ?Energy of MO: ? 778 ? ? occ ? ? -3.899576e-01 ? -1.061137e+01 > ? ? ? ?Energy of MO: ? 779 ? ? occ ? ? -3.887003e-01 ? -1.057716e+01 > ? ? ? ?Energy of MO: ? 780 ? ? occ ? ? -3.876674e-01 ? -1.054905e+01 > ? ? ? ?Energy of MO: ? 781 ? ? occ ? ? -3.870496e-01 ? -1.053224e+01 > ? ? ? ?Energy of MO: ? 782 ? ? occ ? ? -3.848466e-01 ? -1.047229e+01 > ? ? ? ?Energy of MO: ? 783 ? ? occ ? ? -3.846404e-01 ? -1.046668e+01 > ? ? ? ?Energy of MO: ? 784 ? ? occ ? ? -3.841745e-01 ? -1.045400e+01 > ? ? ? ?Energy of MO: ? 785 ? ? occ ? ? -3.830156e-01 ? -1.042247e+01 > ? ? ? ?Energy of MO: ? 786 ? ? occ ? ? -3.817616e-01 ? -1.038835e+01 > ? ? ? ?Energy of MO: ? 787 ? ? occ ? ? -3.807832e-01 ? -1.036172e+01 > ? ? ? ?Energy of MO: ? 788 ? ? occ ? ? -3.779352e-01 ? -1.028422e+01 > ? ? ? ?Energy of MO: ? 789 ? ? occ ? ? -3.774623e-01 ? -1.027135e+01 > ? ? ? ?Energy of MO: ? 790 ? ? occ ? ? -3.766798e-01 ? -1.025006e+01 > ? ? ? ?Energy of MO: ? 791 ? ? occ ? ? -3.754944e-01 ? -1.021780e+01 > ? ? ? ?Energy of MO: ? 792 ? ? occ ? ? -3.749068e-01 ? -1.020181e+01 > ? ? ? ?Energy of MO: ? 793 ? ? occ ? ? -3.748252e-01 ? -1.019959e+01 > ? ? ? ?Energy of MO: ? 794 ? ? occ ? ? -3.744056e-01 ? -1.018818e+01 > ? ? ? ?Energy of MO: ? 795 ? ? occ ? ? -3.734837e-01 ? -1.016309e+01 > ? ? ? ?Energy of MO: ? 796 ? ? occ ? ? -3.719447e-01 ? -1.012121e+01 > ? ? ? ?Energy of MO: ? 797 ? ? occ ? ? -3.713038e-01 ? -1.010377e+01 > ? ? ? ?Energy of MO: ? 798 ? ? occ ? ? -3.712178e-01 ? -1.010143e+01 > ? ? ? ?Energy of MO: ? 799 ? ? occ ? ? -3.679158e-01 ? -1.001158e+01 > ? ? ? ?Energy of MO: ? 800 ? ? occ ? ? -3.676593e-01 ? -1.000460e+01 > ? ? ? ?Energy of MO: ? 801 ? ? occ ? ? -3.672550e-01 ? -9.993598e+00 > ? ? ? ?Energy of MO: ? 802 ? ? occ ? ? -3.669017e-01 ? -9.983984e+00 > ? ? ? ?Energy of MO: ? 803 ? ? occ ? ? -3.666149e-01 ? -9.976178e+00 > ? ? ? ?Energy of MO: ? 804 ? ? occ ? ? -3.662067e-01 ? -9.965072e+00 > ? ? ? ?Energy of MO: ? 805 ? ? occ ? ? -3.629597e-01 ? -9.876714e+00 > ? ? ? ?Energy of MO: ? 806 ? ? occ ? ? -3.628490e-01 ? -9.873703e+00 > ? ? ? ?Energy of MO: ? 807 ? ? occ ? ? -3.610787e-01 ? -9.825530e+00 > ? ? ? ?Energy of MO: ? 808 ? ? occ ? ? -3.606987e-01 ? -9.815190e+00 > ? ? ? ?Energy of MO: ? 809 ? ? occ ? ? -3.590555e-01 ? -9.770476e+00 > ? ? ? ?Energy of MO: ? 810 ? ? occ ? ? -3.587777e-01 ? -9.762917e+00 > ? ? ? ?Energy of MO: ? 811 ? ? occ ? ? -3.578662e-01 ? -9.738114e+00 > ? ? ? ?Energy of MO: ? 812 ? ? occ ? ? -3.575759e-01 ? -9.730214e+00 > ? ? ? ?Energy of MO: ? 813 ? ? occ ? ? -3.547476e-01 ? -9.653251e+00 > ? ? ? ?Energy of MO: ? 814 ? ? occ ? ? -3.534931e-01 ? -9.619112e+00 > ? ? ? ?Energy of MO: ? 815 ? ? occ ? ? -3.524873e-01 ? -9.591746e+00 > ? ? ? ?Energy of MO: ? 816 ? ? occ ? ? -3.520634e-01 ? -9.580210e+00 > ? ? ? ?Energy of MO: ? 817 ? ? occ ? ? -3.517055e-01 ? -9.570471e+00 > ? ? ? ?Energy of MO: ? 818 ? ? occ ? ? -3.512350e-01 ? -9.557667e+00 > ? ? ? ?Energy of MO: ? 819 ? ? occ ? ? -3.507176e-01 ? -9.543589e+00 > ? ? ? ?Energy of MO: ? 820 ? ? occ ? ? -3.503644e-01 ? -9.533976e+00 > ? ? ? ?Energy of MO: ? 821 ? ? occ ? ? -3.498876e-01 ? -9.521003e+00 > ? ? ? ?Energy of MO: ? 822 ? ? occ ? ? -3.490801e-01 ? -9.499028e+00 > ? ? ? ?Energy of MO: ? 823 ? ? occ ? ? -3.490075e-01 ? -9.497054e+00 > ? ? ? ?Energy of MO: ? 824 ? ? occ ? ? -3.484004e-01 ? -9.480534e+00 > ? ? ? ?Energy of MO: ? 825 ? ? occ ? ? -3.483446e-01 ? -9.479015e+00 > ? ? ? ?Energy of MO: ? 826 ? ? occ ? ? -3.475408e-01 ? -9.457143e+00 > ? ? ? ?Energy of MO: ? 827 ? ? occ ? ? -3.471159e-01 ? -9.445581e+00 > ? ? ? ?Energy of MO: ? 828 ? ? occ ? ? -3.460925e-01 ? -9.417733e+00 > ? ? ? ?Energy of MO: ? 829 ? ? occ ? ? -3.459036e-01 ? -9.412592e+00 > ? ? ? ?Energy of MO: ? 830 ? ? occ ? ? -3.456571e-01 ? -9.405884e+00 > ? ? ? ?Energy of MO: ? 831 ? ? occ ? ? -3.438729e-01 ? -9.357333e+00 > ? ? ? ?Energy of MO: ? 832 ? ? occ ? ? -3.438295e-01 ? -9.356151e+00 > ? ? ? ?Energy of MO: ? 833 ? ? occ ? ? -3.432694e-01 ? -9.340912e+00 > ? ? ? ?Energy of MO: ? 834 ? ? occ ? ? -3.414541e-01 ? -9.291512e+00 > ? ? ? ?Energy of MO: ? 835 ? ? occ ? ? -3.406461e-01 ? -9.269527e+00 > ? ? ? ?Energy of MO: ? 836 ? ? occ ? ? -3.386258e-01 ? -9.214551e+00 > ? ? ? ?Energy of MO: ? 837 ? ? occ ? ? -3.383300e-01 ? -9.206501e+00 > ? ? ? ?Energy of MO: ? 838 ? ? occ ? ? -3.340937e-01 ? -9.091225e+00 > ? ? ? ?Energy of MO: ? 839 ? ? occ ? ? -3.338595e-01 ? -9.084853e+00 > ? ? ? ?Energy of MO: ? 840 ? ? occ ? ? -3.333432e-01 ? -9.070803e+00 > ? ? ? ?Energy of MO: ? 841 ? ? occ ? ? -3.317131e-01 ? -9.026446e+00 > ? ? ? ?Energy of MO: ? 842 ? ? occ ? ? -3.308897e-01 ? -9.004038e+00 > ? ? ? ?Energy of MO: ? 843 ? ? occ ? ? -3.304651e-01 ? -8.992484e+00 > ? ? ? ?Energy of MO: ? 844 ? ? occ ? ? -3.283725e-01 ? -8.935543e+00 > ? ? ? ?Energy of MO: ? 845 ? ? occ ? ? -3.196095e-01 ? -8.697086e+00 > ? ? ? ?Energy of MO: ? 846 ? ? occ ? ? -3.191866e-01 ? -8.685579e+00 > ? ? ? ?Energy of MO: ? 847 ? ? occ ? ? -3.169048e-01 ? -8.623488e+00 > ? ? ? ?Energy of MO: ? 848 ? ? occ ? ? -3.124597e-01 ? -8.502529e+00 > ? ? ? ?Energy of MO: ? 849 ? ? occ ? ? -3.104178e-01 ? -8.446967e+00 > ? ? ? ?Energy of MO: ? 850 ? ? occ ? ? -3.065570e-01 ? -8.341908e+00 > ? ? ? ?Energy of MO: ? 851 ? ? occ ? ? -3.056585e-01 ? -8.317458e+00 > ? ? ? ?Energy of MO: ? 852 ? ? occ ? ? -3.050469e-01 ? -8.300814e+00 > ? ? ? ?Energy of MO: ? 853 ? ? occ ? ? -2.979320e-01 ? -8.107207e+00 > ? ? ? ?Energy of MO: ? 854 ? ? occ ? ? -2.951781e-01 ? -8.032269e+00 > ? ? ? ?Energy of MO: ? 855 ? ? occ ? ? -2.945696e-01 ? -8.015712e+00 > ? ? ? ?Energy of MO: ? 856 ? ? occ ? ? -2.922147e-01 ? -7.951631e+00 > ? ? ? ?Energy of MO: ? 857 ? ? occ ? ? -2.900556e-01 ? -7.892877e+00 > ? ? ? ?Energy of MO: ? 858 ? ? occ ? ? -2.841057e-01 ? -7.730973e+00 > ? ? ? ?Energy of MO: ? 859 ? ? occ ? ? -2.835141e-01 ? -7.714872e+00 > ? ? ? ?Energy of MO: ? 860 ? ? occ ? ? -2.750892e-01 ? -7.485618e+00 > ? ? ? ?Energy of MO: ? 861 ? ? occ ? ? -2.737282e-01 ? -7.448584e+00 > ? ? ? ?Energy of MO: ? 862 ? ? occ ? ? -2.612864e-01 ? -7.110023e+00 > ? ? ? ?Energy of MO: ? 863 ? ? occ ? ? -2.610114e-01 ? -7.102539e+00 > ? ? ? ?Energy of MO: ? 864 ? ? unocc ? -1.259465e-01 ? -3.427205e+00 > ? ? ? ?Energy of MO: ? 865 ? ? unocc ? -1.258910e-01 ? -3.425695e+00 > ? ? ? ?Energy of MO: ? 866 ? ? unocc ? -1.111114e-01 ? -3.023520e+00 > ? ? ? ?Energy of MO: ? 867 ? ? unocc ? -1.105705e-01 ? -3.008801e+00 > ? ? ? ?Energy of MO: ? 868 ? ? unocc ? -1.051016e-01 ? -2.859984e+00 > ? ? ? ?Energy of MO: ? 869 ? ? unocc ? -1.049100e-01 ? -2.854769e+00 > ? ? ? ?Energy of MO: ? 870 ? ? unocc ? -9.553335e-02 ? -2.599615e+00 > ? ? ? ?Energy of MO: ? 871 ? ? unocc ? -9.414774e-02 ? -2.561911e+00 > ? ? ? ?Energy of MO: ? 872 ? ? unocc ? -9.270719e-02 ? -2.522711e+00 > ? ? ? ?Energy of MO: ? 873 ? ? unocc ? -9.255857e-02 ? -2.518667e+00 > ? ? ? ?Energy of MO: ? 874 ? ? unocc ? -7.991826e-02 ? -2.174704e+00 > ? ? ? ?Energy of MO: ? 875 ? ? unocc ? -7.927359e-02 ? -2.157161e+00 > ? ? ? ?Energy of MO: ? 876 ? ? unocc ? -7.873095e-02 ? -2.142395e+00 > ? ? ? ?Energy of MO: ? 877 ? ? unocc ? -7.707817e-02 ? -2.097420e+00 > ? ? ? ?Energy of MO: ? 878 ? ? unocc ? -6.684766e-02 ? -1.819032e+00 > ? ? ? ?Energy of MO: ? 879 ? ? unocc ? -6.653439e-02 ? -1.810507e+00 > ? ? ? ?Energy of MO: ? 880 ? ? unocc ? -6.312725e-02 ? -1.717794e+00 > ? ? ? ?Energy of MO: ? 881 ? ? unocc ? -6.288925e-02 ? -1.711317e+00 > ? ? ? ?Energy of MO: ? 882 ? ? unocc ? -6.272435e-02 ? -1.706830e+00 > ? ? ? ?Energy of MO: ? 883 ? ? unocc ? -6.259361e-02 ? -1.703272e+00 > ? ? ? ?Energy of MO: ? 884 ? ? unocc ? -5.995143e-02 ? -1.631375e+00 > ? ? ? ?Energy of MO: ? 885 ? ? unocc ? -5.644444e-02 ? -1.535944e+00 > ? ? ? ?Energy of MO: ? 886 ? ? unocc ? -5.634667e-02 ? -1.533283e+00 > ? ? ? ?Energy of MO: ? 887 ? ? unocc ? -5.541767e-02 ? -1.508004e+00 > ? ? ? ?Energy of MO: ? 888 ? ? unocc ? -5.532874e-02 ? -1.505584e+00 > ? ? ? ?Energy of MO: ? 889 ? ? unocc ? -5.513842e-02 ? -1.500405e+00 > ? ? ? ?Energy of MO: ? 890 ? ? unocc ? -4.961145e-02 ? -1.350007e+00 > ? ? ? ?Energy of MO: ? 891 ? ? unocc ? -4.933578e-02 ? -1.342506e+00 > ? ? ? ?Energy of MO: ? 892 ? ? unocc ? -4.819671e-02 ? -1.311510e+00 > ? ? ? ?Energy of MO: ? 893 ? ? unocc ? -4.808810e-02 ? -1.308554e+00 > ? ? ? ?Energy of MO: ? 894 ? ? unocc ? -4.725720e-02 ? -1.285944e+00 > ? ? ? ?Energy of MO: ? 895 ? ? unocc ? -4.609261e-02 ? -1.254254e+00 > ? ? ? ?Energy of MO: ? 896 ? ? unocc ? -4.549058e-02 ? -1.237872e+00 > ? ? ? ?Energy of MO: ? 897 ? ? unocc ? -4.542988e-02 ? -1.236220e+00 > ? ? ? ?Energy of MO: ? 898 ? ? unocc ? -4.480561e-02 ? -1.219233e+00 > ? ? ? ?Energy of MO: ? 899 ? ? unocc ? -4.445507e-02 ? -1.209694e+00 > ? ? ? ?Energy of MO: ? 900 ? ? unocc ? -4.259630e-02 ? -1.159113e+00 > ? ? ? ?Energy of MO: ? 901 ? ? unocc ? -3.855782e-02 ? -1.049220e+00 > ? ? ? ?Energy of MO: ? 902 ? ? unocc ? -3.849550e-02 ? -1.047524e+00 > ? ? ? ?Energy of MO: ? 903 ? ? unocc ? -3.824320e-02 ? -1.040659e+00 > ? ? ? ?Energy of MO: ? 904 ? ? unocc ? -3.805110e-02 ? -1.035432e+00 > ? ? ? ?Energy of MO: ? 905 ? ? unocc ? -3.774039e-02 ? -1.026976e+00 > ? ? ? ?Energy of MO: ? 906 ? ? unocc ? -3.768035e-02 ? -1.025343e+00 > ? ? ? ?Energy of MO: ? 907 ? ? unocc ? -3.760064e-02 ? -1.023174e+00 > ? ? ? ?Energy of MO: ? 908 ? ? unocc ? -3.755697e-02 ? -1.021985e+00 > ? ? ? ?Energy of MO: ? 909 ? ? unocc ? -3.446850e-02 ? -9.379432e-01 > ? ? ? ?Energy of MO: ? 910 ? ? unocc ? -3.347620e-02 ? -9.109411e-01 > ? ? ? ?Energy of MO: ? 911 ? ? unocc ? -3.270780e-02 ? -8.900316e-01 > ? ? ? ?Energy of MO: ? 912 ? ? unocc ? -3.260638e-02 ? -8.872719e-01 > ? ? ? ?Energy of MO: ? 913 ? ? unocc ? -3.240376e-02 ? -8.817583e-01 > ? ? ? ?Energy of MO: ? 914 ? ? unocc ? -3.224239e-02 ? -8.773672e-01 > ? ? ? ?Energy of MO: ? 915 ? ? unocc ? -3.188972e-02 ? -8.677704e-01 > ? ? ? ?Energy of MO: ? 916 ? ? unocc ? -2.988736e-02 ? -8.132828e-01 > ? ? ? ?Energy of MO: ? 917 ? ? unocc ? -2.953544e-02 ? -8.037066e-01 > ? ? ? ?Energy of MO: ? 918 ? ? unocc ? -2.920811e-02 ? -7.947995e-01 > ? ? ? ?Energy of MO: ? 919 ? ? unocc ? -2.842661e-02 ? -7.735337e-01 > ? ? ? ?Energy of MO: ? 920 ? ? unocc ? -2.831257e-02 ? -7.704305e-01 > ? ? ? ?Energy of MO: ? 921 ? ? unocc ? -2.803098e-02 ? -7.627679e-01 > ? ? ? ?Energy of MO: ? 922 ? ? unocc ? -2.724677e-02 ? -7.414282e-01 > ? ? ? ?Energy of MO: ? 923 ? ? unocc ? -2.686775e-02 ? -7.311146e-01 > ? ? ? ?Energy of MO: ? 924 ? ? unocc ? -2.654745e-02 ? -7.223987e-01 > ? ? ? ?Energy of MO: ? 925 ? ? unocc ? -2.643745e-02 ? -7.194053e-01 > ? ? ? ?Energy of MO: ? 926 ? ? unocc ? -2.591539e-02 ? -7.051992e-01 > ? ? ? ?Energy of MO: ? 927 ? ? unocc ? -2.545344e-02 ? -6.926289e-01 > ? ? ? ?Energy of MO: ? 928 ? ? unocc ? -2.389755e-02 ? -6.502907e-01 > ? ? ? ?Energy of MO: ? 929 ? ? unocc ? -2.354738e-02 ? -6.407619e-01 > ? ? ? ?Energy of MO: ? 930 ? ? unocc ? -2.141683e-02 ? -5.827864e-01 > ? ? ? ?Energy of MO: ? 931 ? ? unocc ? -2.120097e-02 ? -5.769125e-01 > ? ? ? ?Energy of MO: ? 932 ? ? unocc ? -1.879373e-02 ? -5.114075e-01 > ? ? ? ?Energy of MO: ? 933 ? ? unocc ? -1.865732e-02 ? -5.076957e-01 > ? ? ? ?Energy of MO: ? 934 ? ? unocc ? -1.792219e-02 ? -4.876916e-01 > ? ? ? ?Energy of MO: ? 935 ? ? unocc ? -1.752315e-02 ? -4.768329e-01 > ? ? ? ?Energy of MO: ? 936 ? ? unocc ? -1.590702e-02 ? -4.328555e-01 > ? ? ? ?Energy of MO: ? 937 ? ? unocc ? -1.470380e-02 ? -4.001140e-01 > ? ? ? ?Energy of MO: ? 938 ? ? unocc ? -1.445987e-02 ? -3.934763e-01 > ? ? ? ?Energy of MO: ? 939 ? ? unocc ? -1.276350e-02 ? -3.473153e-01 > ? ? ? ?Energy of MO: ? 940 ? ? unocc ? -1.254909e-02 ? -3.414807e-01 > ? ? ? ?Energy of MO: ? 941 ? ? unocc ? -1.209231e-02 ? -3.290510e-01 > ? ? ? ?Energy of MO: ? 942 ? ? unocc ? -1.186531e-02 ? -3.228741e-01 > ? ? ? ?Energy of MO: ? 943 ? ? unocc ? -1.148288e-02 ? -3.124675e-01 > ? ? ? ?Energy of MO: ? 944 ? ? unocc ? -9.774046e-03 ? -2.659675e-01 > ? ? ? ?Energy of MO: ? 945 ? ? unocc ? -9.324779e-03 ? -2.537422e-01 > ? ? ? ?Energy of MO: ? 946 ? ? unocc ? -9.137013e-03 ? -2.486328e-01 > ? ? ? ?Energy of MO: ? 947 ? ? unocc ? -7.441085e-03 ? -2.024838e-01 > ? ? ? ?Energy of MO: ? 948 ? ? unocc ? -6.890266e-03 ? -1.874952e-01 > ? ? ? ?Energy of MO: ? 949 ? ? unocc ? -6.400968e-03 ? -1.741806e-01 > ? ? ? ?Energy of MO: ? 950 ? ? unocc ? -4.653006e-03 ? -1.266158e-01 > ? ? ? ?Energy of MO: ? 951 ? ? unocc ? -4.594151e-03 ? -1.250142e-01 > ? ? ? ?Energy of MO: ? 952 ? ? unocc ? -4.532738e-03 ? -1.233431e-01 > ? ? ? ?Energy of MO: ? 953 ? ? unocc ? -1.983727e-03 ? -5.398039e-02 > ? ? ? ?Energy of MO: ? 954 ? ? unocc ? -1.183391e-03 ? -3.220196e-02 > ? ? ? ?Energy of MO: ? 955 ? ? unocc ? -2.514493e-04 ? -6.842338e-03 > ? ? ? ?Energy of MO: ? 956 ? ? unocc ? -5.049374e-05 ? -1.374016e-03 > ? ? ? ?Energy of MO: ? 957 ? ? unocc ? 7.098324e-04 ? ?1.931568e-02 > ? ? ? ?Energy of MO: ? 958 ? ? unocc ? 1.067441e-03 ? ?2.904678e-02 > ? ? ? ?Energy of MO: ? 959 ? ? unocc ? 1.327340e-03 ? ?3.611905e-02 > ? ? ? ?Energy of MO: ? 960 ? ? unocc ? 2.076481e-03 ? ?5.650438e-02 > ? ? ? ?Energy of MO: ? 961 ? ? unocc ? 2.221638e-03 ? ?6.045433e-02 > ? ? ? ?Energy of MO: ? 962 ? ? unocc ? 3.714719e-03 ? ?1.010835e-01 > ? ? ? ?Energy of MO: ? 963 ? ? unocc ? 3.926429e-03 ? ?1.068444e-01 > ? ? ? ?Energy of MO: ? 964 ? ? unocc ? 4.743997e-03 ? ?1.290917e-01 > ? ? ? ?Energy of MO: ? 965 ? ? unocc ? 5.377268e-03 ? ?1.463241e-01 > ? ? ? ?Energy of MO: ? 966 ? ? unocc ? 6.756660e-03 ? ?1.838595e-01 > ? ? ? ?Energy of MO: ? 967 ? ? unocc ? 7.006134e-03 ? ?1.906481e-01 > ? ? ? ?Energy of MO: ? 968 ? ? unocc ? 7.755162e-03 ? ?2.110304e-01 > ? ? ? ?Energy of MO: ? 969 ? ? unocc ? 8.159567e-03 ? ?2.220349e-01 > ? ? ? ?Energy of MO: ? 970 ? ? unocc ? 8.212333e-03 ? ?2.234708e-01 > ? ? ? ?Energy of MO: ? 971 ? ? unocc ? 9.084010e-03 ? ?2.471905e-01 > ? ? ? ?Energy of MO: ? 972 ? ? unocc ? 9.364396e-03 ? ?2.548202e-01 > ? ? ? ?Energy of MO: ? 973 ? ? unocc ? 1.056925e-02 ? ?2.876062e-01 > ? ? ? ?Energy of MO: ? 974 ? ? unocc ? 1.088815e-02 ? ?2.962839e-01 > ? ? ? ?Energy of MO: ? 975 ? ? unocc ? 1.210336e-02 ? ?3.293519e-01 > ? ? ? ?Energy of MO: ? 976 ? ? unocc ? 1.293792e-02 ? ?3.520617e-01 > ? ? ? ?Energy of MO: ? 977 ? ? unocc ? 1.328054e-02 ? ?3.613847e-01 > ? ? ? ?Energy of MO: ? 978 ? ? unocc ? 1.367596e-02 ? ?3.721448e-01 > ? ? ? ?Energy of MO: ? 979 ? ? unocc ? 1.407665e-02 ? ?3.830481e-01 > ? ? ? ?Energy of MO: ? 980 ? ? unocc ? 1.420800e-02 ? ?3.866223e-01 > ? ? ? ?Energy of MO: ? 981 ? ? unocc ? 1.513335e-02 ? ?4.118027e-01 > ? ? ? ?Energy of MO: ? 982 ? ? unocc ? 1.668369e-02 ? ?4.539898e-01 > ? ? ? ?Energy of MO: ? 983 ? ? unocc ? 1.689926e-02 ? ?4.598559e-01 > ? ? ? ?Energy of MO: ? 984 ? ? unocc ? 1.719244e-02 ? ?4.678340e-01 > ? ? ? ?Energy of MO: ? 985 ? ? unocc ? 1.847039e-02 ? ?5.026089e-01 > ? ? ? ?Energy of MO: ? 986 ? ? unocc ? 1.921842e-02 ? ?5.229641e-01 > ? ? ? ?Energy of MO: ? 987 ? ? unocc ? 1.945932e-02 ? ?5.295193e-01 > ? ? ? ?Energy of MO: ? 988 ? ? unocc ? 2.030004e-02 ? ?5.523967e-01 > ? ? ? ?Energy of MO: ? 989 ? ? unocc ? 2.239435e-02 ? ?6.093862e-01 > ? ? ? ?Energy of MO: ? 990 ? ? unocc ? 2.247032e-02 ? ?6.114534e-01 > ? ? ? ?Energy of MO: ? 991 ? ? unocc ? 2.253956e-02 ? ?6.133375e-01 > ? ? ? ?Energy of MO: ? 992 ? ? unocc ? 2.293438e-02 ? ?6.240813e-01 > ? ? ? ?Energy of MO: ? 993 ? ? unocc ? 2.326030e-02 ? ?6.329500e-01 > ? ? ? ?Energy of MO: ? 994 ? ? unocc ? 2.343909e-02 ? ?6.378152e-01 > ? ? ? ?Energy of MO: ? 995 ? ? unocc ? 2.361841e-02 ? ?6.426949e-01 > ? ? ? ?Energy of MO: ? 996 ? ? unocc ? 2.363650e-02 ? ?6.431871e-01 > ? ? ? ?Energy of MO: ? 997 ? ? unocc ? 2.442171e-02 ? ?6.645539e-01 > ? ? ? ?Energy of MO: ? 998 ? ? unocc ? 2.454424e-02 ? ?6.678881e-01 > ? ? ? ?Energy of MO: ? 999 ? ? unocc ? 2.552867e-02 ? ?6.946761e-01 > ? ? ? ?Energy of MO: ? 1000 ? ?unocc ? 2.576061e-02 ? ?7.009875e-01 > ? ? ? ?Energy of MO: ? 1001 ? ?unocc ? 2.652513e-02 ? ?7.217912e-01 > ? ? ? ?Energy of MO: ? 1002 ? ?unocc ? 2.678294e-02 ? ?7.288067e-01 > ? ? ? ?Energy of MO: ? 1003 ? ?unocc ? 2.797545e-02 ? ?7.612567e-01 > ? ? ? ?Energy of MO: ? 1004 ? ?unocc ? 2.809603e-02 ? ?7.645379e-01 > ? ? ? ?Energy of MO: ? 1005 ? ?unocc ? 2.835800e-02 ? ?7.716667e-01 > ? ? ? ?Energy of MO: ? 1006 ? ?unocc ? 3.040747e-02 ? ?8.274359e-01 > ? ? ? ?Energy of MO: ? 1007 ? ?unocc ? 3.127752e-02 ? ?8.511116e-01 > ? ? ? ?Energy of MO: ? 1008 ? ?unocc ? 3.163844e-02 ? ?8.609325e-01 > ? ? ? ?Energy of MO: ? 1009 ? ?unocc ? 3.180469e-02 ? ?8.654567e-01 > ? ? ? ?Energy of MO: ? 1010 ? ?unocc ? 3.208077e-02 ? ?8.729691e-01 > ? ? ? ?Energy of MO: ? 1011 ? ?unocc ? 3.422472e-02 ? ?9.313094e-01 > ? ? ? ?Energy of MO: ? 1012 ? ?unocc ? 3.469723e-02 ? ?9.441674e-01 > ? ? ? ?Energy of MO: ? 1013 ? ?unocc ? 3.649066e-02 ? ?9.929693e-01 > ? ? ? ?Energy of MO: ? 1014 ? ?unocc ? 3.809867e-02 ? ?1.036726e+00 > ? ? ? ?Energy of MO: ? 1015 ? ?unocc ? 3.854495e-02 ? ?1.048870e+00 > ? ? ? ?Energy of MO: ? 1016 ? ?unocc ? 3.898870e-02 ? ?1.060945e+00 > ? ? ? ?Energy of MO: ? 1017 ? ?unocc ? 3.938881e-02 ? ?1.071833e+00 > ? ? ? ?Energy of MO: ? 1018 ? ?unocc ? 3.994064e-02 ? ?1.086849e+00 > ? ? ? ?Energy of MO: ? 1019 ? ?unocc ? 4.177127e-02 ? ?1.136663e+00 > ? ? ? ?Energy of MO: ? 1020 ? ?unocc ? 4.224549e-02 ? ?1.149567e+00 > ? ? ? ?Energy of MO: ? 1021 ? ?unocc ? 4.380795e-02 ? ?1.192084e+00 > ? ? ? ?Energy of MO: ? 1022 ? ?unocc ? 4.480015e-02 ? ?1.219084e+00 > ? ? ? ?Energy of MO: ? 1023 ? ?unocc ? 4.485518e-02 ? ?1.220581e+00 > ? ? ? ?Energy of MO: ? 1024 ? ?unocc ? 4.500785e-02 ? ?1.224736e+00 > ? ? ? ?Energy of MO: ? 1025 ? ?unocc ? 4.558052e-02 ? ?1.240319e+00 > ? ? ? ?Energy of MO: ? 1026 ? ?unocc ? 4.611713e-02 ? ?1.254921e+00 > ? ? ? ?Energy of MO: ? 1027 ? ?unocc ? 4.781992e-02 ? ?1.301257e+00 > ? ? ? ?Energy of MO: ? 1028 ? ?unocc ? 4.803940e-02 ? ?1.307229e+00 > ? ? ? ?Energy of MO: ? 1029 ? ?unocc ? 4.890414e-02 ? ?1.330760e+00 > ? ? ? ?Energy of MO: ? 1030 ? ?unocc ? 4.945449e-02 ? ?1.345736e+00 > ? ? ? ?Energy of MO: ? 1031 ? ?unocc ? 5.007721e-02 ? ?1.362681e+00 > ? ? ? ?Energy of MO: ? 1032 ? ?unocc ? 5.039339e-02 ? ?1.371285e+00 > ? ? ? ?Energy of MO: ? 1033 ? ?unocc ? 5.054779e-02 ? ?1.375486e+00 > ? ? ? ?Energy of MO: ? 1034 ? ?unocc ? 5.087985e-02 ? ?1.384522e+00 > ? ? ? ?Energy of MO: ? 1035 ? ?unocc ? 5.207840e-02 ? ?1.417137e+00 > ? ? ? ?Energy of MO: ? 1036 ? ?unocc ? 5.280929e-02 ? ?1.437025e+00 > ? ? ? ?Energy of MO: ? 1037 ? ?unocc ? 5.294844e-02 ? ?1.440812e+00 > ? ? ? ?Energy of MO: ? 1038 ? ?unocc ? 5.325261e-02 ? ?1.449089e+00 > ? ? ? ?Energy of MO: ? 1039 ? ?unocc ? 5.355993e-02 ? ?1.457451e+00 > ? ? ? ?Energy of MO: ? 1040 ? ?unocc ? 5.394008e-02 ? ?1.467796e+00 > ? ? ? ?Energy of MO: ? 1041 ? ?unocc ? 5.412465e-02 ? ?1.472818e+00 > ? ? ? ?Energy of MO: ? 1042 ? ?unocc ? 5.432828e-02 ? ?1.478360e+00 > ? ? ? ?Energy of MO: ? 1043 ? ?unocc ? 5.440360e-02 ? ?1.480409e+00 > ? ? ? ?Energy of MO: ? 1044 ? ?unocc ? 5.469569e-02 ? ?1.488357e+00 > ? ? ? ?Energy of MO: ? 1045 ? ?unocc ? 5.496318e-02 ? ?1.495636e+00 > ? ? ? ?Energy of MO: ? 1046 ? ?unocc ? 5.512039e-02 ? ?1.499914e+00 > ? ? ? ?Energy of MO: ? 1047 ? ?unocc ? 5.526205e-02 ? ?1.503769e+00 > ? ? ? ?Energy of MO: ? 1048 ? ?unocc ? 5.559180e-02 ? ?1.512742e+00 > ? ? ? ?Energy of MO: ? 1049 ? ?unocc ? 5.590645e-02 ? ?1.521304e+00 > ? ? ? ?Energy of MO: ? 1050 ? ?unocc ? 5.596816e-02 ? ?1.522983e+00 > ? ? ? ?Energy of MO: ? 1051 ? ?unocc ? 5.691969e-02 ? ?1.548876e+00 > ? ? ? ?Energy of MO: ? 1052 ? ?unocc ? 5.699019e-02 ? ?1.550794e+00 > ? ? ? ?Energy of MO: ? 1053 ? ?unocc ? 5.702067e-02 ? ?1.551624e+00 > ? ? ? ?Energy of MO: ? 1054 ? ?unocc ? 5.728182e-02 ? ?1.558730e+00 > ? ? ? ?Energy of MO: ? 1055 ? ?unocc ? 5.756408e-02 ? ?1.566411e+00 > ? ? ? ?Energy of MO: ? 1056 ? ?unocc ? 5.769289e-02 ? ?1.569916e+00 > ? ? ? ?Energy of MO: ? 1057 ? ?unocc ? 5.840082e-02 ? ?1.589180e+00 > ? ? ? ?Energy of MO: ? 1058 ? ?unocc ? 5.856900e-02 ? ?1.593756e+00 > ? ? ? ?Energy of MO: ? 1059 ? ?unocc ? 5.884782e-02 ? ?1.601343e+00 > ? ? ? ?Energy of MO: ? 1060 ? ?unocc ? 5.901577e-02 ? ?1.605914e+00 > ? ? ? ?Energy of MO: ? 1061 ? ?unocc ? 5.964339e-02 ? ?1.622992e+00 > ? ? ? ?Energy of MO: ? 1062 ? ?unocc ? 6.007705e-02 ? ?1.634793e+00 > ? ? ? ?Energy of MO: ? 1063 ? ?unocc ? 6.038150e-02 ? ?1.643078e+00 > ? ? ? ?Energy of MO: ? 1064 ? ?unocc ? 6.053560e-02 ? ?1.647271e+00 > ? ? ? ?Energy of MO: ? 1065 ? ?unocc ? 6.057178e-02 ? ?1.648255e+00 > ? ? ? ?Energy of MO: ? 1066 ? ?unocc ? 6.091541e-02 ? ?1.657606e+00 > ? ? ? ?Energy of MO: ? 1067 ? ?unocc ? 6.126570e-02 ? ?1.667138e+00 > ? ? ? ?Energy of MO: ? 1068 ? ?unocc ? 6.133082e-02 ? ?1.668910e+00 > ? ? ? ?Energy of MO: ? 1069 ? ?unocc ? 6.288106e-02 ? ?1.711095e+00 > ? ? ? ?Energy of MO: ? 1070 ? ?unocc ? 6.297521e-02 ? ?1.713656e+00 > ? ? ? ?Energy of MO: ? 1071 ? ?unocc ? 6.323602e-02 ? ?1.720753e+00 > ? ? ? ?Energy of MO: ? 1072 ? ?unocc ? 6.344047e-02 ? ?1.726317e+00 > ? ? ? ?Energy of MO: ? 1073 ? ?unocc ? 6.443639e-02 ? ?1.753418e+00 > ? ? ? ?Energy of MO: ? 1074 ? ?unocc ? 6.481196e-02 ? ?1.763637e+00 > ? ? ? ?Energy of MO: ? 1075 ? ?unocc ? 6.583542e-02 ? ?1.791487e+00 > ? ? ? ?Energy of MO: ? 1076 ? ?unocc ? 6.668268e-02 ? ?1.814543e+00 > ? ? ? ?Energy of MO: ? 1077 ? ?unocc ? 6.697772e-02 ? ?1.822571e+00 > ? ? ? ?Energy of MO: ? 1078 ? ?unocc ? 6.778510e-02 ? ?1.844541e+00 > ? ? ? ?Energy of MO: ? 1079 ? ?unocc ? 6.893193e-02 ? ?1.875748e+00 > ? ? ? ?Energy of MO: ? 1080 ? ?unocc ? 6.904524e-02 ? ?1.878832e+00 > ? ? ? ?Energy of MO: ? 1081 ? ?unocc ? 6.922528e-02 ? ?1.883731e+00 > ? ? ? ?Energy of MO: ? 1082 ? ?unocc ? 6.951051e-02 ? ?1.891492e+00 > ? ? ? ?Energy of MO: ? 1083 ? ?unocc ? 7.090006e-02 ? ?1.929304e+00 > ? ? ? ?Energy of MO: ? 1084 ? ?unocc ? 7.092581e-02 ? ?1.930005e+00 > ? ? ? ?Energy of MO: ? 1085 ? ?unocc ? 7.156442e-02 ? ?1.947383e+00 > ? ? ? ?Energy of MO: ? 1086 ? ?unocc ? 7.159012e-02 ? ?1.948082e+00 > ? ? ? ?Energy of MO: ? 1087 ? ?unocc ? 7.289055e-02 ? ?1.983469e+00 > ? ? ? ?Energy of MO: ? 1088 ? ?unocc ? 7.315676e-02 ? ?1.990713e+00 > ? ? ? ?Energy of MO: ? 1089 ? ?unocc ? 7.378497e-02 ? ?2.007807e+00 > ? ? ? ?Energy of MO: ? 1090 ? ?unocc ? 7.382449e-02 ? ?2.008883e+00 > ? ? ? ?Energy of MO: ? 1091 ? ?unocc ? 7.446033e-02 ? ?2.026185e+00 > ? ? ? ?Energy of MO: ? 1092 ? ?unocc ? 7.446851e-02 ? ?2.026407e+00 > ? ? ? ?Energy of MO: ? 1093 ? ?unocc ? 7.586068e-02 ? ?2.064291e+00 > ? ? ? ?Energy of MO: ? 1094 ? ?unocc ? 7.608309e-02 ? ?2.070343e+00 > ? ? ? ?Energy of MO: ? 1095 ? ?unocc ? 7.653213e-02 ? ?2.082562e+00 > ? ? ? ?Energy of MO: ? 1096 ? ?unocc ? 7.666672e-02 ? ?2.086224e+00 > ? ? ? ?Energy of MO: ? 1097 ? ?unocc ? 7.694056e-02 ? ?2.093676e+00 > ? ? ? ?Energy of MO: ? 1098 ? ?unocc ? 7.700063e-02 ? ?2.095311e+00 > ? ? ? ?Energy of MO: ? 1099 ? ?unocc ? 7.742526e-02 ? ?2.106865e+00 > ? ? ? ?Energy of MO: ? 1100 ? ?unocc ? 7.886196e-02 ? ?2.145960e+00 > ? ? ? ?Energy of MO: ? 1101 ? ?unocc ? 7.948816e-02 ? ?2.163000e+00 > ? ? ? ?Energy of MO: ? 1102 ? ?unocc ? 7.971544e-02 ? ?2.169185e+00 > ? ? ? ?Energy of MO: ? 1103 ? ?unocc ? 7.981039e-02 ? ?2.171769e+00 > ? ? ? ?Energy of MO: ? 1104 ? ?unocc ? 7.987255e-02 ? ?2.173460e+00 > ? ? ? ?Energy of MO: ? 1105 ? ?unocc ? 8.003560e-02 ? ?2.177897e+00 > ? ? ? ?Energy of MO: ? 1106 ? ?unocc ? 8.008372e-02 ? ?2.179206e+00 > ? ? ? ?Energy of MO: ? 1107 ? ?unocc ? 8.014365e-02 ? ?2.180837e+00 > ? ? ? ?Energy of MO: ? 1108 ? ?unocc ? 8.040272e-02 ? ?2.187887e+00 > ? ? ? ?Energy of MO: ? 1109 ? ?unocc ? 8.062826e-02 ? ?2.194024e+00 > ? ? ? ?Energy of MO: ? 1110 ? ?unocc ? 8.096074e-02 ? ?2.203072e+00 > ? ? ? ?Energy of MO: ? 1111 ? ?unocc ? 8.102216e-02 ? ?2.204743e+00 > ? ? ? ?Energy of MO: ? 1112 ? ?unocc ? 8.143457e-02 ? ?2.215965e+00 > ? ? ? ?Energy of MO: ? 1113 ? ?unocc ? 8.175109e-02 ? ?2.224578e+00 > ? ? ? ?Energy of MO: ? 1114 ? ?unocc ? 8.232285e-02 ? ?2.240137e+00 > ? ? ? ?Energy of MO: ? 1115 ? ?unocc ? 8.264285e-02 ? ?2.248844e+00 > ? ? ? ?Energy of MO: ? 1116 ? ?unocc ? 8.267210e-02 ? ?2.249640e+00 > ? ? ? ?Energy of MO: ? 1117 ? ?unocc ? 8.274344e-02 ? ?2.251582e+00 > ? ? ? ?Energy of MO: ? 1118 ? ?unocc ? 8.280019e-02 ? ?2.253126e+00 > ? ? ? ?Energy of MO: ? 1119 ? ?unocc ? 8.307125e-02 ? ?2.260502e+00 > ? ? ? ?Energy of MO: ? 1120 ? ?unocc ? 8.322739e-02 ? ?2.264751e+00 > ? ? ? ?Energy of MO: ? 1121 ? ?unocc ? 8.342904e-02 ? ?2.270238e+00 > ? ? ? ?Energy of MO: ? 1122 ? ?unocc ? 8.358896e-02 ? ?2.274590e+00 > ? ? ? ?Energy of MO: ? 1123 ? ?unocc ? 8.385233e-02 ? ?2.281756e+00 > ? ? ? ?Energy of MO: ? 1124 ? ?unocc ? 8.398098e-02 ? ?2.285257e+00 > ? ? ? ?Energy of MO: ? 1125 ? ?unocc ? 8.409010e-02 ? ?2.288226e+00 > ? ? ? ?Energy of MO: ? 1126 ? ?unocc ? 8.428658e-02 ? ?2.293573e+00 > ? ? ? ?Energy of MO: ? 1127 ? ?unocc ? 8.434319e-02 ? ?2.295113e+00 > ? ? ? ?Energy of MO: ? 1128 ? ?unocc ? 8.443005e-02 ? ?2.297477e+00 > ? ? ? ?Energy of MO: ? 1129 ? ?unocc ? 8.443786e-02 ? ?2.297689e+00 > ? ? ? ?Energy of MO: ? 1130 ? ?unocc ? 8.467608e-02 ? ?2.304172e+00 > ? ? ? ?Energy of MO: ? 1131 ? ?unocc ? 8.472498e-02 ? ?2.305502e+00 > ? ? ? ?Energy of MO: ? 1132 ? ?unocc ? 8.487075e-02 ? ?2.309469e+00 > ? ? ? ?Energy of MO: ? 1133 ? ?unocc ? 8.502011e-02 ? ?2.313533e+00 > ? ? ? ?Energy of MO: ? 1134 ? ?unocc ? 8.615836e-02 ? ?2.344507e+00 > ? ? ? ?Energy of MO: ? 1135 ? ?unocc ? 8.635713e-02 ? ?2.349916e+00 > ? ? ? ?Energy of MO: ? 1136 ? ?unocc ? 8.637270e-02 ? ?2.350340e+00 > ? ? ? ?Energy of MO: ? 1137 ? ?unocc ? 8.663260e-02 ? ?2.357412e+00 > ? ? ? ?Energy of MO: ? 1138 ? ?unocc ? 8.667951e-02 ? ?2.358688e+00 > ? ? ? ?Energy of MO: ? 1139 ? ?unocc ? 8.676363e-02 ? ?2.360977e+00 > ? ? ? ?Energy of MO: ? 1140 ? ?unocc ? 8.683783e-02 ? ?2.362996e+00 > ? ? ? ?Energy of MO: ? 1141 ? ?unocc ? 8.702927e-02 ? ?2.368206e+00 > ? ? ? ?Energy of MO: ? 1142 ? ?unocc ? 8.712290e-02 ? ?2.370754e+00 > ? ? ? ?Energy of MO: ? 1143 ? ?unocc ? 8.796652e-02 ? ?2.393710e+00 > ? ? ? ?Energy of MO: ? 1144 ? ?unocc ? 8.806829e-02 ? ?2.396479e+00 > ? ? ? ?Energy of MO: ? 1145 ? ?unocc ? 8.815075e-02 ? ?2.398723e+00 > ? ? ? ?Energy of MO: ? 1146 ? ?unocc ? 8.842739e-02 ? ?2.406251e+00 > ? ? ? ?Energy of MO: ? 1147 ? ?unocc ? 8.846803e-02 ? ?2.407357e+00 > ? ? ? ?Energy of MO: ? 1148 ? ?unocc ? 8.857926e-02 ? ?2.410384e+00 > ? ? ? ?Energy of MO: ? 1149 ? ?unocc ? 8.859841e-02 ? ?2.410905e+00 > ? ? ? ?Energy of MO: ? 1150 ? ?unocc ? 8.884522e-02 ? ?2.417621e+00 > ? ? ? ?Energy of MO: ? 1151 ? ?unocc ? 8.889158e-02 ? ?2.418882e+00 > ? ? ? ?Energy of MO: ? 1152 ? ?unocc ? 8.894476e-02 ? ?2.420329e+00 > ? ? ? ?Energy of MO: ? 1153 ? ?unocc ? 8.898182e-02 ? ?2.421338e+00 > ? ? ? ?Energy of MO: ? 1154 ? ?unocc ? 8.906372e-02 ? ?2.423566e+00 > ? ? ? ?Energy of MO: ? 1155 ? ?unocc ? 8.907104e-02 ? ?2.423766e+00 > ? ? ? ?Energy of MO: ? 1156 ? ?unocc ? 8.907731e-02 ? ?2.423936e+00 > ? ? ? ?Energy of MO: ? 1157 ? ?unocc ? 8.911573e-02 ? ?2.424982e+00 > ? ? ? ?Energy of MO: ? 1158 ? ?unocc ? 8.923476e-02 ? ?2.428221e+00 > ? ? ? ?Energy of MO: ? 1159 ? ?unocc ? 8.954698e-02 ? ?2.436717e+00 > ? ? ? ?Energy of MO: ? 1160 ? ?unocc ? 8.969874e-02 ? ?2.440847e+00 > ? ? ? ?Energy of MO: ? 1161 ? ?unocc ? 8.988397e-02 ? ?2.445887e+00 > ? ? ? ?Energy of MO: ? 1162 ? ?unocc ? 8.996282e-02 ? ?2.448032e+00 > ? ? ? ?Energy of MO: ? 1163 ? ?unocc ? 9.002540e-02 ? ?2.449735e+00 > ? ? ? ?Energy of MO: ? 1164 ? ?unocc ? 9.027149e-02 ? ?2.456432e+00 > ? ? ? ?Energy of MO: ? 1165 ? ?unocc ? 9.036578e-02 ? ?2.458998e+00 > ? ? ? ?Energy of MO: ? 1166 ? ?unocc ? 9.058150e-02 ? ?2.464868e+00 > ? ? ? ?Energy of MO: ? 1167 ? ?unocc ? 9.064771e-02 ? ?2.466669e+00 > ? ? ? ?Energy of MO: ? 1168 ? ?unocc ? 9.081469e-02 ? ?2.471213e+00 > ? ? ? ?Energy of MO: ? 1169 ? ?unocc ? 9.081695e-02 ? ?2.471275e+00 > ? ? ? ?Energy of MO: ? 1170 ? ?unocc ? 9.099254e-02 ? ?2.476053e+00 > ? ? ? ?Energy of MO: ? 1171 ? ?unocc ? 9.109852e-02 ? ?2.478937e+00 > ? ? ? ?Energy of MO: ? 1172 ? ?unocc ? 9.121423e-02 ? ?2.482086e+00 > ? ? ? ?Energy of MO: ? 1173 ? ?unocc ? 9.141999e-02 ? ?2.487684e+00 > ? ? ? ?Energy of MO: ? 1174 ? ?unocc ? 9.153047e-02 ? ?2.490691e+00 > ? ? ? ?Energy of MO: ? 1175 ? ?unocc ? 9.156175e-02 ? ?2.491542e+00 > ? ? ? ?Energy of MO: ? 1176 ? ?unocc ? 9.173696e-02 ? ?2.496310e+00 > ? ? ? ?Energy of MO: ? 1177 ? ?unocc ? 9.196466e-02 ? ?2.502506e+00 > ? ? ? ?Energy of MO: ? 1178 ? ?unocc ? 9.199720e-02 ? ?2.503391e+00 > ? ? ? ?Energy of MO: ? 1179 ? ?unocc ? 9.202399e-02 ? ?2.504120e+00 > ? ? ? ?Energy of MO: ? 1180 ? ?unocc ? 9.224874e-02 ? ?2.510236e+00 > ? ? ? ?Energy of MO: ? 1181 ? ?unocc ? 9.254948e-02 ? ?2.518420e+00 > ? ? ? ?Energy of MO: ? 1182 ? ?unocc ? 9.266723e-02 ? ?2.521624e+00 > ? ? ? ?Energy of MO: ? 1183 ? ?unocc ? 9.278981e-02 ? ?2.524959e+00 > ? ? ? ?Energy of MO: ? 1184 ? ?unocc ? 9.287250e-02 ? ?2.527210e+00 > ? ? ? ?Energy of MO: ? 1185 ? ?unocc ? 9.289218e-02 ? ?2.527745e+00 > ? ? ? ?Energy of MO: ? 1186 ? ?unocc ? 9.294790e-02 ? ?2.529261e+00 > ? ? ? ?Energy of MO: ? 1187 ? ?unocc ? 9.317676e-02 ? ?2.535489e+00 > ? ? ? ?Energy of MO: ? 1188 ? ?unocc ? 9.319892e-02 ? ?2.536092e+00 > ? ? ? ?Energy of MO: ? 1189 ? ?unocc ? 9.345258e-02 ? ?2.542994e+00 > ? ? ? ?Energy of MO: ? 1190 ? ?unocc ? 9.354247e-02 ? ?2.545440e+00 > ? ? ? ?Energy of MO: ? 1191 ? ?unocc ? 9.383363e-02 ? ?2.553363e+00 > ? ? ? ?Energy of MO: ? 1192 ? ?unocc ? 9.415091e-02 ? ?2.561997e+00 > ? ? ? ?Energy of MO: ? 1193 ? ?unocc ? 9.427260e-02 ? ?2.565309e+00 > ? ? ? ?Energy of MO: ? 1194 ? ?unocc ? 9.429704e-02 ? ?2.565974e+00 > ? ? ? ?Energy of MO: ? 1195 ? ?unocc ? 9.433122e-02 ? ?2.566904e+00 > ? ? ? ?Energy of MO: ? 1196 ? ?unocc ? 9.458804e-02 ? ?2.573892e+00 > ? ? ? ?Energy of MO: ? 1197 ? ?unocc ? 9.487050e-02 ? ?2.581578e+00 > ? ? ? ?Energy of MO: ? 1198 ? ?unocc ? 9.510736e-02 ? ?2.588024e+00 > ? ? ? ?Energy of MO: ? 1199 ? ?unocc ? 9.534890e-02 ? ?2.594596e+00 > ? ? ? ?Energy of MO: ? 1200 ? ?unocc ? 9.538717e-02 ? ?2.595638e+00 > ? ? ? ?Energy of MO: ? 1201 ? ?unocc ? 9.561224e-02 ? ?2.601762e+00 > ? ? ? ?Energy of MO: ? 1202 ? ?unocc ? 9.602556e-02 ? ?2.613010e+00 > ? ? ? ?Energy of MO: ? 1203 ? ?unocc ? 9.625758e-02 ? ?2.619323e+00 > ? ? ? ?Energy of MO: ? 1204 ? ?unocc ? 9.630458e-02 ? ?2.620602e+00 > ? ? ? ?Energy of MO: ? 1205 ? ?unocc ? 9.648849e-02 ? ?2.625606e+00 > ? ? ? ?Energy of MO: ? 1206 ? ?unocc ? 9.657453e-02 ? ?2.627948e+00 > ? ? ? ?Energy of MO: ? 1207 ? ?unocc ? 9.666041e-02 ? ?2.630285e+00 > ? ? ? ?Energy of MO: ? 1208 ? ?unocc ? 9.695198e-02 ? ?2.638219e+00 > ? ? ? ?Energy of MO: ? 1209 ? ?unocc ? 9.702203e-02 ? ?2.640125e+00 > ? ? ? ?Energy of MO: ? 1210 ? ?unocc ? 9.726973e-02 ? ?2.646865e+00 > ? ? ? ?Energy of MO: ? 1211 ? ?unocc ? 9.736662e-02 ? ?2.649502e+00 > ? ? ? ?Energy of MO: ? 1212 ? ?unocc ? 9.757451e-02 ? ?2.655159e+00 > ? ? ? ?Energy of MO: ? 1213 ? ?unocc ? 9.778736e-02 ? ?2.660951e+00 > ? ? ? ?Energy of MO: ? 1214 ? ?unocc ? 9.787461e-02 ? ?2.663325e+00 > ? ? ? ?Energy of MO: ? 1215 ? ?unocc ? 9.828867e-02 ? ?2.674592e+00 > ? ? ? ?Energy of MO: ? 1216 ? ?unocc ? 9.852304e-02 ? ?2.680970e+00 > ? ? ? ?Energy of MO: ? 1217 ? ?unocc ? 9.858237e-02 ? ?2.682584e+00 > ? ? ? ?Energy of MO: ? 1218 ? ?unocc ? 9.867976e-02 ? ?2.685235e+00 > ? ? ? ?Energy of MO: ? 1219 ? ?unocc ? 9.871930e-02 ? ?2.686310e+00 > ? ? ? ?Energy of MO: ? 1220 ? ?unocc ? 9.907281e-02 ? ?2.695930e+00 > ? ? ? ?Energy of MO: ? 1221 ? ?unocc ? 9.943865e-02 ? ?2.705885e+00 > ? ? ? ?Energy of MO: ? 1222 ? ?unocc ? 9.978341e-02 ? ?2.715266e+00 > ? ? ? ?Energy of MO: ? 1223 ? ?unocc ? 9.981307e-02 ? ?2.716074e+00 > ? ? ? ?Energy of MO: ? 1224 ? ?unocc ? 1.000164e-01 ? ?2.721608e+00 > ? ? ? ?Energy of MO: ? 1225 ? ?unocc ? 1.001551e-01 ? ?2.725381e+00 > ? ? ? ?Energy of MO: ? 1226 ? ?unocc ? 1.002184e-01 ? ?2.727103e+00 > ? ? ? ?Energy of MO: ? 1227 ? ?unocc ? 1.005257e-01 ? ?2.735467e+00 > ? ? ? ?Energy of MO: ? 1228 ? ?unocc ? 1.007505e-01 ? ?2.741583e+00 > ? ? ? ?Energy of MO: ? 1229 ? ?unocc ? 1.007908e-01 ? ?2.742680e+00 > ? ? ? ?Energy of MO: ? 1230 ? ?unocc ? 1.008477e-01 ? ?2.744228e+00 > ? ? ? ?Energy of MO: ? 1231 ? ?unocc ? 1.008942e-01 ? ?2.745492e+00 > ? ? ? ?Energy of MO: ? 1232 ? ?unocc ? 1.011043e-01 ? ?2.751211e+00 > ? ? ? ?Energy of MO: ? 1233 ? ?unocc ? 1.013733e-01 ? ?2.758531e+00 > ? ? ? ?Energy of MO: ? 1234 ? ?unocc ? 1.014367e-01 ? ?2.760256e+00 > ? ? ? ?Energy of MO: ? 1235 ? ?unocc ? 1.015317e-01 ? ?2.762840e+00 > ? ? ? ?Energy of MO: ? 1236 ? ?unocc ? 1.017833e-01 ? ?2.769687e+00 > ? ? ? ?Energy of MO: ? 1237 ? ?unocc ? 1.019106e-01 ? ?2.773151e+00 > ? ? ? ?Energy of MO: ? 1238 ? ?unocc ? 1.020012e-01 ? ?2.775616e+00 > ? ? ? ?Energy of MO: ? 1239 ? ?unocc ? 1.020426e-01 ? ?2.776743e+00 > ? ? ? ?Energy of MO: ? 1240 ? ?unocc ? 1.021400e-01 ? ?2.779392e+00 > ? ? ? ?Energy of MO: ? 1241 ? ?unocc ? 1.022176e-01 ? ?2.781503e+00 > ? ? ? ?Energy of MO: ? 1242 ? ?unocc ? 1.025119e-01 ? ?2.789513e+00 > ? ? ? ?Energy of MO: ? 1243 ? ?unocc ? 1.026343e-01 ? ?2.792845e+00 > ? ? ? ?Energy of MO: ? 1244 ? ?unocc ? 1.026834e-01 ? ?2.794179e+00 > ? ? ? ?Energy of MO: ? 1245 ? ?unocc ? 1.029089e-01 ? ?2.800316e+00 > ? ? ? ?Energy of MO: ? 1246 ? ?unocc ? 1.030944e-01 ? ?2.805365e+00 > ? ? ? ?Energy of MO: ? 1247 ? ?unocc ? 1.031226e-01 ? ?2.806132e+00 > ? ? ? ?Energy of MO: ? 1248 ? ?unocc ? 1.037386e-01 ? ?2.822893e+00 > ? ? ? ?Energy of MO: ? 1249 ? ?unocc ? 1.046720e-01 ? ?2.848292e+00 > ? ? ? ?Energy of MO: ? 1250 ? ?unocc ? 1.047165e-01 ? ?2.849504e+00 > ? ? ? ?Energy of MO: ? 1251 ? ?unocc ? 1.050020e-01 ? ?2.857272e+00 > ? ? ? ?Energy of MO: ? 1252 ? ?unocc ? 1.054238e-01 ? ?2.868752e+00 > ? ? ? ?Energy of MO: ? 1253 ? ?unocc ? 1.054529e-01 ? ?2.869542e+00 > ? ? ? ?Energy of MO: ? 1254 ? ?unocc ? 1.056813e-01 ? ?2.875758e+00 > ? ? ? ?Energy of MO: ? 1255 ? ?unocc ? 1.057327e-01 ? ?2.877157e+00 > ? ? ? ?Energy of MO: ? 1256 ? ?unocc ? 1.062008e-01 ? ?2.889894e+00 > ? ? ? ?Energy of MO: ? 1257 ? ?unocc ? 1.065562e-01 ? ?2.899566e+00 > ? ? ? ?Energy of MO: ? 1258 ? ?unocc ? 1.067967e-01 ? ?2.906109e+00 > ? ? ? ?Energy of MO: ? 1259 ? ?unocc ? 1.072588e-01 ? ?2.918685e+00 > ? ? ? ?Energy of MO: ? 1260 ? ?unocc ? 1.072639e-01 ? ?2.918824e+00 > ? ? ? ?Energy of MO: ? 1261 ? ?unocc ? 1.074822e-01 ? ?2.924763e+00 > ? ? ? ?Energy of MO: ? 1262 ? ?unocc ? 1.077988e-01 ? ?2.933377e+00 > ? ? ? ?Energy of MO: ? 1263 ? ?unocc ? 1.078406e-01 ? ?2.934514e+00 > ? ? ? ?Energy of MO: ? 1264 ? ?unocc ? 1.086361e-01 ? ?2.956163e+00 > ? ? ? ?Energy of MO: ? 1265 ? ?unocc ? 1.087545e-01 ? ?2.959383e+00 > ? ? ? ?Energy of MO: ? 1266 ? ?unocc ? 1.096703e-01 ? ?2.984305e+00 > ? ? ? ?Energy of MO: ? 1267 ? ?unocc ? 1.097189e-01 ? ?2.985628e+00 > ? ? ? ?Energy of MO: ? 1268 ? ?unocc ? 1.102710e-01 ? ?3.000651e+00 > ? ? ? ?Energy of MO: ? 1269 ? ?unocc ? 1.103193e-01 ? ?3.001964e+00 > ? ? ? ?Energy of MO: ? 1270 ? ?unocc ? 1.109852e-01 ? ?3.020084e+00 > ? ? ? ?Energy of MO: ? 1271 ? ?unocc ? 1.114581e-01 ? ?3.032955e+00 > ? ? ? ?Energy of MO: ? 1272 ? ?unocc ? 1.121696e-01 ? ?3.052313e+00 > ? ? ? ?Energy of MO: ? 1273 ? ?unocc ? 1.123289e-01 ? ?3.056650e+00 > ? ? ? ?Energy of MO: ? 1274 ? ?unocc ? 1.125994e-01 ? ?3.064011e+00 > ? ? ? ?Energy of MO: ? 1275 ? ?unocc ? 1.130835e-01 ? ?3.077182e+00 > ? ? ? ?Energy of MO: ? 1276 ? ?unocc ? 1.131569e-01 ? ?3.079180e+00 > ? ? ? ?Energy of MO: ? 1277 ? ?unocc ? 1.138049e-01 ? ?3.096815e+00 > ? ? ? ?Energy of MO: ? 1278 ? ?unocc ? 1.139542e-01 ? ?3.100877e+00 > ? ? ? ?Energy of MO: ? 1279 ? ?unocc ? 1.140071e-01 ? ?3.102316e+00 > ? ? ? ?Energy of MO: ? 1280 ? ?unocc ? 1.148570e-01 ? ?3.125443e+00 > ? ? ? ?Energy of MO: ? 1281 ? ?unocc ? 1.152398e-01 ? ?3.135861e+00 > ? ? ? ?Energy of MO: ? 1282 ? ?unocc ? 1.152764e-01 ? ?3.136855e+00 > ? ? ? ?Energy of MO: ? 1283 ? ?unocc ? 1.156252e-01 ? ?3.146348e+00 > ? ? ? ?Energy of MO: ? 1284 ? ?unocc ? 1.156750e-01 ? ?3.147702e+00 > ? ? ? ?Energy of MO: ? 1285 ? ?unocc ? 1.170958e-01 ? ?3.186363e+00 > ? ? ? ?Energy of MO: ? 1286 ? ?unocc ? 1.171543e-01 ? ?3.187957e+00 > ? ? ? ?Energy of MO: ? 1287 ? ?unocc ? 1.178642e-01 ? ?3.207274e+00 > ? ? ? ?Energy of MO: ? 1288 ? ?unocc ? 1.180935e-01 ? ?3.213514e+00 > ? ? ? ?Energy of MO: ? 1289 ? ?unocc ? 1.183860e-01 ? ?3.221471e+00 > ? ? ? ?Energy of MO: ? 1290 ? ?unocc ? 1.192448e-01 ? ?3.244841e+00 > ? ? ? ?Energy of MO: ? 1291 ? ?unocc ? 1.193231e-01 ? ?3.246972e+00 > ? ? ? ?Energy of MO: ? 1292 ? ?unocc ? 1.197089e-01 ? ?3.257471e+00 > ? ? ? ?Energy of MO: ? 1293 ? ?unocc ? 1.198672e-01 ? ?3.261780e+00 > ? ? ? ?Energy of MO: ? 1294 ? ?unocc ? 1.209640e-01 ? ?3.291625e+00 > ? ? ? ?Energy of MO: ? 1295 ? ?unocc ? 1.212366e-01 ? ?3.299043e+00 > ? ? ? ?Energy of MO: ? 1296 ? ?unocc ? 1.213464e-01 ? ?3.302031e+00 > ? ? ? ?Energy of MO: ? 1297 ? ?unocc ? 1.221299e-01 ? ?3.323349e+00 > ? ? ? ?Energy of MO: ? 1298 ? ?unocc ? 1.223398e-01 ? ?3.329061e+00 > ? ? ? ?Energy of MO: ? 1299 ? ?unocc ? 1.234440e-01 ? ?3.359109e+00 > ? ? ? ?Energy of MO: ? 1300 ? ?unocc ? 1.235619e-01 ? ?3.362317e+00 > ? ? ? ?Energy of MO: ? 1301 ? ?unocc ? 1.248596e-01 ? ?3.397629e+00 > ? ? ? ?Energy of MO: ? 1302 ? ?unocc ? 1.249761e-01 ? ?3.400800e+00 > ? ? ? ?Energy of MO: ? 1303 ? ?unocc ? 1.250420e-01 ? ?3.402594e+00 > ? ? ? ?Energy of MO: ? 1304 ? ?unocc ? 1.250837e-01 ? ?3.403729e+00 > ? ? ? ?Energy of MO: ? 1305 ? ?unocc ? 1.258058e-01 ? ?3.423376e+00 > ? ? ? ?Energy of MO: ? 1306 ? ?unocc ? 1.258401e-01 ? ?3.424311e+00 > ? ? ? ?Energy of MO: ? 1307 ? ?unocc ? 1.267062e-01 ? ?3.447878e+00 > ? ? ? ?Energy of MO: ? 1308 ? ?unocc ? 1.267447e-01 ? ?3.448926e+00 > ? ? ? ?Energy of MO: ? 1309 ? ?unocc ? 1.273480e-01 ? ?3.465343e+00 > ? ? ? ?Energy of MO: ? 1310 ? ?unocc ? 1.281053e-01 ? ?3.485950e+00 > ? ? ? ?Energy of MO: ? 1311 ? ?unocc ? 1.290673e-01 ? ?3.512129e+00 > ? ? ? ?Energy of MO: ? 1312 ? ?unocc ? 1.303732e-01 ? ?3.547665e+00 > ? ? ? ?Energy of MO: ? 1313 ? ?unocc ? 1.304135e-01 ? ?3.548761e+00 > ? ? ? ?Energy of MO: ? 1314 ? ?unocc ? 1.306920e-01 ? ?3.556340e+00 > ? ? ? ?Energy of MO: ? 1315 ? ?unocc ? 1.307899e-01 ? ?3.559002e+00 > ? ? ? ?Energy of MO: ? 1316 ? ?unocc ? 1.316793e-01 ? ?3.583205e+00 > ? ? ? ?Energy of MO: ? 1317 ? ?unocc ? 1.316850e-01 ? ?3.583359e+00 > ? ? ? ?Energy of MO: ? 1318 ? ?unocc ? 1.319013e-01 ? ?3.589245e+00 > ? ? ? ?Energy of MO: ? 1319 ? ?unocc ? 1.326960e-01 ? ?3.610872e+00 > ? ? ? ?Energy of MO: ? 1320 ? ?unocc ? 1.331701e-01 ? ?3.623773e+00 > ? ? ? ?Energy of MO: ? 1321 ? ?unocc ? 1.332995e-01 ? ?3.627292e+00 > ? ? ? ?Energy of MO: ? 1322 ? ?unocc ? 1.340873e-01 ? ?3.648730e+00 > ? ? ? ?Energy of MO: ? 1323 ? ?unocc ? 1.341359e-01 ? ?3.650054e+00 > ? ? ? ?Energy of MO: ? 1324 ? ?unocc ? 1.341675e-01 ? ?3.650912e+00 > ? ? ? ?Energy of MO: ? 1325 ? ?unocc ? 1.341890e-01 ? ?3.651496e+00 > ? ? ? ?Energy of MO: ? 1326 ? ?unocc ? 1.342593e-01 ? ?3.653410e+00 > ? ? ? ?Energy of MO: ? 1327 ? ?unocc ? 1.343323e-01 ? ?3.655397e+00 > ? ? ? ?Energy of MO: ? 1328 ? ?unocc ? 1.343844e-01 ? ?3.656814e+00 > ? ? ? ?Energy of MO: ? 1329 ? ?unocc ? 1.350728e-01 ? ?3.675547e+00 > ? ? ? ?Energy of MO: ? 1330 ? ?unocc ? 1.354063e-01 ? ?3.684623e+00 > ? ? ? ?Energy of MO: ? 1331 ? ?unocc ? 1.356236e-01 ? ?3.690535e+00 > ? ? ? ?Energy of MO: ? 1332 ? ?unocc ? 1.362486e-01 ? ?3.707543e+00 > ? ? ? ?Energy of MO: ? 1333 ? ?unocc ? 1.362869e-01 ? ?3.708584e+00 > ? ? ? ?Energy of MO: ? 1334 ? ?unocc ? 1.364491e-01 ? ?3.712999e+00 > ? ? ? ?Energy of MO: ? 1335 ? ?unocc ? 1.364908e-01 ? ?3.714132e+00 > ? ? ? ?Energy of MO: ? 1336 ? ?unocc ? 1.365055e-01 ? ?3.714533e+00 > ? ? ? ?Energy of MO: ? 1337 ? ?unocc ? 1.367207e-01 ? ?3.720390e+00 > ? ? ? ?Energy of MO: ? 1338 ? ?unocc ? 1.370539e-01 ? ?3.729457e+00 > ? ? ? ?Energy of MO: ? 1339 ? ?unocc ? 1.371105e-01 ? ?3.730997e+00 > ? ? ? ?Energy of MO: ? 1340 ? ?unocc ? 1.375052e-01 ? ?3.741737e+00 > ? ? ? ?Energy of MO: ? 1341 ? ?unocc ? 1.375245e-01 ? ?3.742261e+00 > ? ? ? ?Energy of MO: ? 1342 ? ?unocc ? 1.378763e-01 ? ?3.751834e+00 > ? ? ? ?Energy of MO: ? 1343 ? ?unocc ? 1.379207e-01 ? ?3.753042e+00 > ? ? ? ?Energy of MO: ? 1344 ? ?unocc ? 1.380980e-01 ? ?3.757869e+00 > ? ? ? ?Energy of MO: ? 1345 ? ?unocc ? 1.381575e-01 ? ?3.759487e+00 > ? ? ? ?Energy of MO: ? 1346 ? ?unocc ? 1.383421e-01 ? ?3.764510e+00 > ? ? ? ?Energy of MO: ? 1347 ? ?unocc ? 1.384582e-01 ? ?3.767668e+00 > ? ? ? ?Energy of MO: ? 1348 ? ?unocc ? 1.385344e-01 ? ?3.769744e+00 > ? ? ? ?Energy of MO: ? 1349 ? ?unocc ? 1.389031e-01 ? ?3.779777e+00 > ? ? ? ?Energy of MO: ? 1350 ? ?unocc ? 1.389352e-01 ? ?3.780650e+00 > ? ? ? ?Energy of MO: ? 1351 ? ?unocc ? 1.392295e-01 ? ?3.788658e+00 > ? ? ? ?Energy of MO: ? 1352 ? ?unocc ? 1.393125e-01 ? ?3.790918e+00 > ? ? ? ?Energy of MO: ? 1353 ? ?unocc ? 1.395154e-01 ? ?3.796438e+00 > ? ? ? ?Energy of MO: ? 1354 ? ?unocc ? 1.395609e-01 ? ?3.797676e+00 > ? ? ? ?Energy of MO: ? 1355 ? ?unocc ? 1.396623e-01 ? ?3.800434e+00 > ? ? ? ?Energy of MO: ? 1356 ? ?unocc ? 1.396803e-01 ? ?3.800925e+00 > ? ? ? ?Energy of MO: ? 1357 ? ?unocc ? 1.397518e-01 ? ?3.802871e+00 > ? ? ? ?Energy of MO: ? 1358 ? ?unocc ? 1.398588e-01 ? ?3.805782e+00 > ? ? ? ?Energy of MO: ? 1359 ? ?unocc ? 1.399526e-01 ? ?3.808335e+00 > ? ? ? ?Energy of MO: ? 1360 ? ?unocc ? 1.399939e-01 ? ?3.809457e+00 > ? ? ? ?Energy of MO: ? 1361 ? ?unocc ? 1.401093e-01 ? ?3.812599e+00 > ? ? ? ?Energy of MO: ? 1362 ? ?unocc ? 1.402538e-01 ? ?3.816531e+00 > ? ? ? ?Energy of MO: ? 1363 ? ?unocc ? 1.403447e-01 ? ?3.819005e+00 > ? ? ? ?Energy of MO: ? 1364 ? ?unocc ? 1.407810e-01 ? ?3.830876e+00 > ? ? ? ?Energy of MO: ? 1365 ? ?unocc ? 1.409582e-01 ? ?3.835699e+00 > ? ? ? ?Energy of MO: ? 1366 ? ?unocc ? 1.410331e-01 ? ?3.837737e+00 > ? ? ? ?Energy of MO: ? 1367 ? ?unocc ? 1.412861e-01 ? ?3.844622e+00 > ? ? ? ?Energy of MO: ? 1368 ? ?unocc ? 1.414189e-01 ? ?3.848235e+00 > ? ? ? ?Energy of MO: ? 1369 ? ?unocc ? 1.414571e-01 ? ?3.849274e+00 > ? ? ? ?Energy of MO: ? 1370 ? ?unocc ? 1.414713e-01 ? ?3.849660e+00 > ? ? ? ?Energy of MO: ? 1371 ? ?unocc ? 1.415401e-01 ? ?3.851533e+00 > ? ? ? ?Energy of MO: ? 1372 ? ?unocc ? 1.416481e-01 ? ?3.854473e+00 > ? ? ? ?Energy of MO: ? 1373 ? ?unocc ? 1.416991e-01 ? ?3.855860e+00 > ? ? ? ?Energy of MO: ? 1374 ? ?unocc ? 1.418034e-01 ? ?3.858698e+00 > ? ? ? ?Energy of MO: ? 1375 ? ?unocc ? 1.418659e-01 ? ?3.860400e+00 > ? ? ? ?Energy of MO: ? 1376 ? ?unocc ? 1.419212e-01 ? ?3.861903e+00 > ? ? ? ?Energy of MO: ? 1377 ? ?unocc ? 1.419507e-01 ? ?3.862707e+00 > ? ? ? ?Energy of MO: ? 1378 ? ?unocc ? 1.422415e-01 ? ?3.870619e+00 > ? ? ? ?Energy of MO: ? 1379 ? ?unocc ? 1.422726e-01 ? ?3.871466e+00 > ? ? ? ?Energy of MO: ? 1380 ? ?unocc ? 1.422924e-01 ? ?3.872003e+00 > ? ? ? ?Energy of MO: ? 1381 ? ?unocc ? 1.424277e-01 ? ?3.875685e+00 > ? ? ? ?Energy of MO: ? 1382 ? ?unocc ? 1.425311e-01 ? ?3.878499e+00 > ? ? ? ?Energy of MO: ? 1383 ? ?unocc ? 1.427741e-01 ? ?3.885112e+00 > ? ? ? ?Energy of MO: ? 1384 ? ?unocc ? 1.428567e-01 ? ?3.887361e+00 > ? ? ? ?Energy of MO: ? 1385 ? ?unocc ? 1.429860e-01 ? ?3.890880e+00 > ? ? ? ?Energy of MO: ? 1386 ? ?unocc ? 1.430269e-01 ? ?3.891991e+00 > ? ? ? ?Energy of MO: ? 1387 ? ?unocc ? 1.431253e-01 ? ?3.894668e+00 > ? ? ? ?Energy of MO: ? 1388 ? ?unocc ? 1.435910e-01 ? ?3.907342e+00 > ? ? ? ?Energy of MO: ? 1389 ? ?unocc ? 1.436130e-01 ? ?3.907939e+00 > ? ? ? ?Energy of MO: ? 1390 ? ?unocc ? 1.437283e-01 ? ?3.911079e+00 > ? ? ? ?Energy of MO: ? 1391 ? ?unocc ? 1.437754e-01 ? ?3.912358e+00 > ? ? ? ?Energy of MO: ? 1392 ? ?unocc ? 1.438203e-01 ? ?3.913581e+00 > ? ? ? ?Energy of MO: ? 1393 ? ?unocc ? 1.439026e-01 ? ?3.915822e+00 > ? ? ? ?Energy of MO: ? 1394 ? ?unocc ? 1.440256e-01 ? ?3.919167e+00 > ? ? ? ?Energy of MO: ? 1395 ? ?unocc ? 1.444033e-01 ? ?3.929444e+00 > ? ? ? ?Energy of MO: ? 1396 ? ?unocc ? 1.444498e-01 ? ?3.930710e+00 > ? ? ? ?Energy of MO: ? 1397 ? ?unocc ? 1.445001e-01 ? ?3.932081e+00 > ? ? ? ?Energy of MO: ? 1398 ? ?unocc ? 1.445415e-01 ? ?3.933205e+00 > ? ? ? ?Energy of MO: ? 1399 ? ?unocc ? 1.446505e-01 ? ?3.936171e+00 > ? ? ? ?Energy of MO: ? 1400 ? ?unocc ? 1.447510e-01 ? ?3.938908e+00 > ? ? ? ?Energy of MO: ? 1401 ? ?unocc ? 1.448704e-01 ? ?3.942155e+00 > ? ? ? ?Energy of MO: ? 1402 ? ?unocc ? 1.449976e-01 ? ?3.945618e+00 > ? ? ? ?Energy of MO: ? 1403 ? ?unocc ? 1.453350e-01 ? ?3.954797e+00 > ? ? ? ?Energy of MO: ? 1404 ? ?unocc ? 1.453847e-01 ? ?3.956151e+00 > ? ? ? ?Energy of MO: ? 1405 ? ?unocc ? 1.455741e-01 ? ?3.961305e+00 > ? ? ? ?Energy of MO: ? 1406 ? ?unocc ? 1.457353e-01 ? ?3.965692e+00 > ? ? ? ?Energy of MO: ? 1407 ? ?unocc ? 1.459519e-01 ? ?3.971586e+00 > ? ? ? ?Energy of MO: ? 1408 ? ?unocc ? 1.459759e-01 ? ?3.972239e+00 > ? ? ? ?Energy of MO: ? 1409 ? ?unocc ? 1.460738e-01 ? ?3.974901e+00 > ? ? ? ?Energy of MO: ? 1410 ? ?unocc ? 1.461013e-01 ? ?3.975650e+00 > ? ? ? ?Energy of MO: ? 1411 ? ?unocc ? 1.462588e-01 ? ?3.979937e+00 > ? ? ? ?Energy of MO: ? 1412 ? ?unocc ? 1.464256e-01 ? ?3.984475e+00 > ? ? ? ?Energy of MO: ? 1413 ? ?unocc ? 1.465124e-01 ? ?3.986838e+00 > ? ? ? ?Energy of MO: ? 1414 ? ?unocc ? 1.466794e-01 ? ?3.991382e+00 > ? ? ? ?Energy of MO: ? 1415 ? ?unocc ? 1.468747e-01 ? ?3.996697e+00 > ? ? ? ?Energy of MO: ? 1416 ? ?unocc ? 1.469138e-01 ? ?3.997761e+00 > ? ? ? ?Energy of MO: ? 1417 ? ?unocc ? 1.470931e-01 ? ?4.002638e+00 > ? ? ? ?Energy of MO: ? 1418 ? ?unocc ? 1.471467e-01 ? ?4.004097e+00 > ? ? ? ?Energy of MO: ? 1419 ? ?unocc ? 1.471809e-01 ? ?4.005028e+00 > ? ? ? ?Energy of MO: ? 1420 ? ?unocc ? 1.472623e-01 ? ?4.007244e+00 > ? ? ? ?Energy of MO: ? 1421 ? ?unocc ? 1.477755e-01 ? ?4.021209e+00 > ? ? ? ?Energy of MO: ? 1422 ? ?unocc ? 1.479459e-01 ? ?4.025845e+00 > ? ? ? ?Energy of MO: ? 1423 ? ?unocc ? 1.479824e-01 ? ?4.026838e+00 > ? ? ? ?Energy of MO: ? 1424 ? ?unocc ? 1.484302e-01 ? ?4.039024e+00 > ? ? ? ?Energy of MO: ? 1425 ? ?unocc ? 1.486892e-01 ? ?4.046072e+00 > ? ? ? ?Energy of MO: ? 1426 ? ?unocc ? 1.487575e-01 ? ?4.047931e+00 > ? ? ? ?Energy of MO: ? 1427 ? ?unocc ? 1.487662e-01 ? ?4.048166e+00 > ? ? ? ?Energy of MO: ? 1428 ? ?unocc ? 1.488864e-01 ? ?4.051437e+00 > ? ? ? ?Energy of MO: ? 1429 ? ?unocc ? 1.489471e-01 ? ?4.053089e+00 > ? ? ? ?Energy of MO: ? 1430 ? ?unocc ? 1.491684e-01 ? ?4.059112e+00 > ? ? ? ?Energy of MO: ? 1431 ? ?unocc ? 1.495276e-01 ? ?4.068886e+00 > ? ? ? ?Energy of MO: ? 1432 ? ?unocc ? 1.498831e-01 ? ?4.078558e+00 > ? ? ? ?Energy of MO: ? 1433 ? ?unocc ? 1.499139e-01 ? ?4.079396e+00 > ? ? ? ?Energy of MO: ? 1434 ? ?unocc ? 1.499465e-01 ? ?4.080285e+00 > ? ? ? ?Energy of MO: ? 1435 ? ?unocc ? 1.501593e-01 ? ?4.086075e+00 > ? ? ? ?Energy of MO: ? 1436 ? ?unocc ? 1.502082e-01 ? ?4.087405e+00 > ? ? ? ?Energy of MO: ? 1437 ? ?unocc ? 1.502567e-01 ? ?4.088727e+00 > ? ? ? ?Energy of MO: ? 1438 ? ?unocc ? 1.504682e-01 ? ?4.094481e+00 > ? ? ? ?Energy of MO: ? 1439 ? ?unocc ? 1.504768e-01 ? ?4.094714e+00 > ? ? ? ?Energy of MO: ? 1440 ? ?unocc ? 1.507203e-01 ? ?4.101340e+00 > ? ? ? ?Energy of MO: ? 1441 ? ?unocc ? 1.508272e-01 ? ?4.104251e+00 > ? ? ? ?Energy of MO: ? 1442 ? ?unocc ? 1.509434e-01 ? ?4.107412e+00 > ? ? ? ?Energy of MO: ? 1443 ? ?unocc ? 1.509503e-01 ? ?4.107600e+00 > ? ? ? ?Energy of MO: ? 1444 ? ?unocc ? 1.510874e-01 ? ?4.111329e+00 > ? ? ? ?Energy of MO: ? 1445 ? ?unocc ? 1.511377e-01 ? ?4.112698e+00 > ? ? ? ?Energy of MO: ? 1446 ? ?unocc ? 1.513657e-01 ? ?4.118904e+00 > ? ? ? ?Energy of MO: ? 1447 ? ?unocc ? 1.515821e-01 ? ?4.124791e+00 > ? ? ? ?Energy of MO: ? 1448 ? ?unocc ? 1.517506e-01 ? ?4.129378e+00 > ? ? ? ?Energy of MO: ? 1449 ? ?unocc ? 1.518628e-01 ? ?4.132430e+00 > ? ? ? ?Energy of MO: ? 1450 ? ?unocc ? 1.520791e-01 ? ?4.138317e+00 > ? ? ? ?Energy of MO: ? 1451 ? ?unocc ? 1.522439e-01 ? ?4.142802e+00 > ? ? ? ?Energy of MO: ? 1452 ? ?unocc ? 1.533008e-01 ? ?4.171559e+00 > ? ? ? ?Energy of MO: ? 1453 ? ?unocc ? 1.534731e-01 ? ?4.176248e+00 > ? ? ? ?Energy of MO: ? 1454 ? ?unocc ? 1.536516e-01 ? ?4.181106e+00 > ? ? ? ?Energy of MO: ? 1455 ? ?unocc ? 1.539472e-01 ? ?4.189151e+00 > ? ? ? ?Energy of MO: ? 1456 ? ?unocc ? 1.541017e-01 ? ?4.193355e+00 > ? ? ? ?Energy of MO: ? 1457 ? ?unocc ? 1.542864e-01 ? ?4.198380e+00 > ? ? ? ?Energy of MO: ? 1458 ? ?unocc ? 1.543326e-01 ? ?4.199638e+00 > ? ? ? ?Energy of MO: ? 1459 ? ?unocc ? 1.544916e-01 ? ?4.203965e+00 > ? ? ? ?Energy of MO: ? 1460 ? ?unocc ? 1.551080e-01 ? ?4.220736e+00 > ? ? ? ?Energy of MO: ? 1461 ? ?unocc ? 1.551680e-01 ? ?4.222370e+00 > ? ? ? ?Energy of MO: ? 1462 ? ?unocc ? 1.553069e-01 ? ?4.226149e+00 > ? ? ? ?Energy of MO: ? 1463 ? ?unocc ? 1.556892e-01 ? ?4.236554e+00 > ? ? ? ?Energy of MO: ? 1464 ? ?unocc ? 1.559325e-01 ? ?4.243173e+00 > ? ? ? ?Energy of MO: ? 1465 ? ?unocc ? 1.559875e-01 ? ?4.244670e+00 > ? ? ? ?Energy of MO: ? 1466 ? ?unocc ? 1.562786e-01 ? ?4.252591e+00 > ? ? ? ?Energy of MO: ? 1467 ? ?unocc ? 1.565189e-01 ? ?4.259130e+00 > ? ? ? ?Energy of MO: ? 1468 ? ?unocc ? 1.568949e-01 ? ?4.269363e+00 > ? ? ? ?Energy of MO: ? 1469 ? ?unocc ? 1.572913e-01 ? ?4.280148e+00 > ? ? ? ?Energy of MO: ? 1470 ? ?unocc ? 1.574864e-01 ? ?4.285458e+00 > ? ? ? ?Energy of MO: ? 1471 ? ?unocc ? 1.575391e-01 ? ?4.286890e+00 > ? ? ? ?Energy of MO: ? 1472 ? ?unocc ? 1.576423e-01 ? ?4.289699e+00 > ? ? ? ?Energy of MO: ? 1473 ? ?unocc ? 1.579567e-01 ? ?4.298256e+00 > ? ? ? ?Energy of MO: ? 1474 ? ?unocc ? 1.580961e-01 ? ?4.302048e+00 > ? ? ? ?Energy of MO: ? 1475 ? ?unocc ? 1.581593e-01 ? ?4.303769e+00 > ? ? ? ?Energy of MO: ? 1476 ? ?unocc ? 1.585978e-01 ? ?4.315701e+00 > ? ? ? ?Energy of MO: ? 1477 ? ?unocc ? 1.589683e-01 ? ?4.325783e+00 > ? ? ? ?Energy of MO: ? 1478 ? ?unocc ? 1.593284e-01 ? ?4.335580e+00 > ? ? ? ?Energy of MO: ? 1479 ? ?unocc ? 1.596773e-01 ? ?4.345075e+00 > ? ? ? ?Energy of MO: ? 1480 ? ?unocc ? 1.598073e-01 ? ?4.348614e+00 > ? ? ? ?Energy of MO: ? 1481 ? ?unocc ? 1.599515e-01 ? ?4.352538e+00 > ? ? ? ?Energy of MO: ? 1482 ? ?unocc ? 1.602271e-01 ? ?4.360037e+00 > ? ? ? ?Energy of MO: ? 1483 ? ?unocc ? 1.604445e-01 ? ?4.365953e+00 > ? ? ? ?Energy of MO: ? 1484 ? ?unocc ? 1.605054e-01 ? ?4.367609e+00 > ? ? ? ?Energy of MO: ? 1485 ? ?unocc ? 1.609713e-01 ? ?4.380286e+00 > ? ? ? ?Energy of MO: ? 1486 ? ?unocc ? 1.611915e-01 ? ?4.386278e+00 > ? ? ? ?Energy of MO: ? 1487 ? ?unocc ? 1.614579e-01 ? ?4.393530e+00 > ? ? ? ?Energy of MO: ? 1488 ? ?unocc ? 1.616161e-01 ? ?4.397832e+00 > ? ? ? ?Energy of MO: ? 1489 ? ?unocc ? 1.616329e-01 ? ?4.398290e+00 > ? ? ? ?Energy of MO: ? 1490 ? ?unocc ? 1.618146e-01 ? ?4.403234e+00 > ? ? ? ?Energy of MO: ? 1491 ? ?unocc ? 1.618908e-01 ? ?4.405307e+00 > ? ? ? ?Energy of MO: ? 1492 ? ?unocc ? 1.620222e-01 ? ?4.408883e+00 > ? ? ? ?Energy of MO: ? 1493 ? ?unocc ? 1.622113e-01 ? ?4.414030e+00 > ? ? ? ?Energy of MO: ? 1494 ? ?unocc ? 1.625683e-01 ? ?4.423743e+00 > ? ? ? ?Energy of MO: ? 1495 ? ?unocc ? 1.626936e-01 ? ?4.427155e+00 > ? ? ? ?Energy of MO: ? 1496 ? ?unocc ? 1.627522e-01 ? ?4.428747e+00 > ? ? ? ?Energy of MO: ? 1497 ? ?unocc ? 1.629726e-01 ? ?4.434746e+00 > ? ? ? ?Energy of MO: ? 1498 ? ?unocc ? 1.635206e-01 ? ?4.449657e+00 > ? ? ? ?Energy of MO: ? 1499 ? ?unocc ? 1.637353e-01 ? ?4.455501e+00 > ? ? ? ?Energy of MO: ? 1500 ? ?unocc ? 1.639112e-01 ? ?4.460287e+00 > ? ? ? ?Energy of MO: ? 1501 ? ?unocc ? 1.641309e-01 ? ?4.466266e+00 > ? ? ? ?Energy of MO: ? 1502 ? ?unocc ? 1.642212e-01 ? ?4.468721e+00 > ? ? ? ?Energy of MO: ? 1503 ? ?unocc ? 1.643853e-01 ? ?4.473187e+00 > ? ? ? ?Energy of MO: ? 1504 ? ?unocc ? 1.644970e-01 ? ?4.476228e+00 > ? ? ? ?Energy of MO: ? 1505 ? ?unocc ? 1.649827e-01 ? ?4.489443e+00 > ? ? ? ?Energy of MO: ? 1506 ? ?unocc ? 1.652454e-01 ? ?4.496591e+00 > ? ? ? ?Energy of MO: ? 1507 ? ?unocc ? 1.653715e-01 ? ?4.500025e+00 > ? ? ? ?Energy of MO: ? 1508 ? ?unocc ? 1.657326e-01 ? ?4.509851e+00 > ? ? ? ?Energy of MO: ? 1509 ? ?unocc ? 1.663911e-01 ? ?4.527769e+00 > ? ? ? ?Energy of MO: ? 1510 ? ?unocc ? 1.664797e-01 ? ?4.530180e+00 > ? ? ? ?Energy of MO: ? 1511 ? ?unocc ? 1.665547e-01 ? ?4.532219e+00 > ? ? ? ?Energy of MO: ? 1512 ? ?unocc ? 1.666970e-01 ? ?4.536094e+00 > ? ? ? ?Energy of MO: ? 1513 ? ?unocc ? 1.671595e-01 ? ?4.548678e+00 > ? ? ? ?Energy of MO: ? 1514 ? ?unocc ? 1.671921e-01 ? ?4.549564e+00 > ? ? ? ?Energy of MO: ? 1515 ? ?unocc ? 1.673381e-01 ? ?4.553537e+00 > ? ? ? ?Energy of MO: ? 1516 ? ?unocc ? 1.674605e-01 ? ?4.556869e+00 > ? ? ? ?Energy of MO: ? 1517 ? ?unocc ? 1.677892e-01 ? ?4.565812e+00 > ? ? ? ?Energy of MO: ? 1518 ? ?unocc ? 1.679563e-01 ? ?4.570359e+00 > ? ? ? ?Energy of MO: ? 1519 ? ?unocc ? 1.680971e-01 ? ?4.574192e+00 > ? ? ? ?Energy of MO: ? 1520 ? ?unocc ? 1.683324e-01 ? ?4.580595e+00 > ? ? ? ?Energy of MO: ? 1521 ? ?unocc ? 1.684903e-01 ? ?4.584891e+00 > ? ? ? ?Energy of MO: ? 1522 ? ?unocc ? 1.685557e-01 ? ?4.586672e+00 > ? ? ? ?Energy of MO: ? 1523 ? ?unocc ? 1.687075e-01 ? ?4.590802e+00 > ? ? ? ?Energy of MO: ? 1524 ? ?unocc ? 1.687163e-01 ? ?4.591040e+00 > ? ? ? ?Energy of MO: ? 1525 ? ?unocc ? 1.690184e-01 ? ?4.599261e+00 > ? ? ? ?Energy of MO: ? 1526 ? ?unocc ? 1.694073e-01 ? ?4.609845e+00 > ? ? ? ?Energy of MO: ? 1527 ? ?unocc ? 1.700306e-01 ? ?4.626805e+00 > ? ? ? ?Energy of MO: ? 1528 ? ?unocc ? 1.702099e-01 ? ?4.631684e+00 > ? ? ? ?Energy of MO: ? 1529 ? ?unocc ? 1.702304e-01 ? ?4.632243e+00 > ? ? ? ?Energy of MO: ? 1530 ? ?unocc ? 1.702772e-01 ? ?4.633515e+00 > ? ? ? ?Energy of MO: ? 1531 ? ?unocc ? 1.708763e-01 ? ?4.649819e+00 > ? ? ? ?Energy of MO: ? 1532 ? ?unocc ? 1.712303e-01 ? ?4.659451e+00 > ? ? ? ?Energy of MO: ? 1533 ? ?unocc ? 1.713449e-01 ? ?4.662570e+00 > ? ? ? ?Energy of MO: ? 1534 ? ?unocc ? 1.718420e-01 ? ?4.676096e+00 > ? ? ? ?Energy of MO: ? 1535 ? ?unocc ? 1.719045e-01 ? ?4.677797e+00 > ? ? ? ?Energy of MO: ? 1536 ? ?unocc ? 1.720433e-01 ? ?4.681575e+00 > ? ? ? ?Energy of MO: ? 1537 ? ?unocc ? 1.721969e-01 ? ?4.685755e+00 > ? ? ? ?Energy of MO: ? 1538 ? ?unocc ? 1.724012e-01 ? ?4.691314e+00 > ? ? ? ?Energy of MO: ? 1539 ? ?unocc ? 1.725824e-01 ? ?4.696244e+00 > ? ? ? ?Energy of MO: ? 1540 ? ?unocc ? 1.729477e-01 ? ?4.706185e+00 > ? ? ? ?Energy of MO: ? 1541 ? ?unocc ? 1.737671e-01 ? ?4.728481e+00 > ? ? ? ?Energy of MO: ? 1542 ? ?unocc ? 1.741032e-01 ? ?4.737627e+00 > ? ? ? ?Energy of MO: ? 1543 ? ?unocc ? 1.742317e-01 ? ?4.741123e+00 > ? ? ? ?Energy of MO: ? 1544 ? ?unocc ? 1.743731e-01 ? ?4.744973e+00 > ? ? ? ?Energy of MO: ? 1545 ? ?unocc ? 1.745678e-01 ? ?4.750270e+00 > ? ? ? ?Energy of MO: ? 1546 ? ?unocc ? 1.748888e-01 ? ?4.759005e+00 > ? ? ? ?Energy of MO: ? 1547 ? ?unocc ? 1.750040e-01 ? ?4.762140e+00 > ? ? ? ?Energy of MO: ? 1548 ? ?unocc ? 1.750551e-01 ? ?4.763529e+00 > ? ? ? ?Energy of MO: ? 1549 ? ?unocc ? 1.755574e-01 ? ?4.777197e+00 > ? ? ? ?Energy of MO: ? 1550 ? ?unocc ? 1.759333e-01 ? ?4.787428e+00 > ? ? ? ?Energy of MO: ? 1551 ? ?unocc ? 1.760971e-01 ? ?4.791885e+00 > ? ? ? ?Energy of MO: ? 1552 ? ?unocc ? 1.761856e-01 ? ?4.794293e+00 > ? ? ? ?Energy of MO: ? 1553 ? ?unocc ? 1.763087e-01 ? ?4.797643e+00 > ? ? ? ?Energy of MO: ? 1554 ? ?unocc ? 1.768591e-01 ? ?4.812619e+00 > ? ? ? ?Energy of MO: ? 1555 ? ?unocc ? 1.770543e-01 ? ?4.817933e+00 > ? ? ? ?Energy of MO: ? 1556 ? ?unocc ? 1.771465e-01 ? ?4.820441e+00 > ? ? ? ?Energy of MO: ? 1557 ? ?unocc ? 1.773057e-01 ? ?4.824771e+00 > ? ? ? ?Energy of MO: ? 1558 ? ?unocc ? 1.775054e-01 ? ?4.830208e+00 > ? ? ? ?Energy of MO: ? 1559 ? ?unocc ? 1.782752e-01 ? ?4.851155e+00 > ? ? ? ?Energy of MO: ? 1560 ? ?unocc ? 1.788315e-01 ? ?4.866291e+00 > ? ? ? ?Energy of MO: ? 1561 ? ?unocc ? 1.793280e-01 ? ?4.879803e+00 > ? ? ? ?Energy of MO: ? 1562 ? ?unocc ? 1.794240e-01 ? ?4.882414e+00 > ? ? ? ?Energy of MO: ? 1563 ? ?unocc ? 1.795357e-01 ? ?4.885455e+00 > ? ? ? ?Energy of MO: ? 1564 ? ?unocc ? 1.798341e-01 ? ?4.893574e+00 > ? ? ? ?Energy of MO: ? 1565 ? ?unocc ? 1.799088e-01 ? ?4.895608e+00 > ? ? ? ?Energy of MO: ? 1566 ? ?unocc ? 1.809384e-01 ? ?4.923625e+00 > ? ? ? ?Energy of MO: ? 1567 ? ?unocc ? 1.812261e-01 ? ?4.931452e+00 > ? ? ? ?Energy of MO: ? 1568 ? ?unocc ? 1.814676e-01 ? ?4.938025e+00 > ? ? ? ?Energy of MO: ? 1569 ? ?unocc ? 1.824477e-01 ? ?4.964695e+00 > ? ? ? ?Energy of MO: ? 1570 ? ?unocc ? 1.826050e-01 ? ?4.968975e+00 > ? ? ? ?Energy of MO: ? 1571 ? ?unocc ? 1.828687e-01 ? ?4.976150e+00 > ? ? ? ?Energy of MO: ? 1572 ? ?unocc ? 1.835202e-01 ? ?4.993879e+00 > ? ? ? ?Energy of MO: ? 1573 ? ?unocc ? 1.838740e-01 ? ?5.003507e+00 > ? ? ? ?Energy of MO: ? 1574 ? ?unocc ? 1.840798e-01 ? ?5.009107e+00 > ? ? ? ?Energy of MO: ? 1575 ? ?unocc ? 1.841027e-01 ? ?5.009729e+00 > ? ? ? ?Energy of MO: ? 1576 ? ?unocc ? 1.841224e-01 ? ?5.010266e+00 > ? ? ? ?Energy of MO: ? 1577 ? ?unocc ? 1.842823e-01 ? ?5.014617e+00 > ? ? ? ?Energy of MO: ? 1578 ? ?unocc ? 1.849616e-01 ? ?5.033102e+00 > ? ? ? ?Energy of MO: ? 1579 ? ?unocc ? 1.859226e-01 ? ?5.059252e+00 > ? ? ? ?Energy of MO: ? 1580 ? ?unocc ? 1.861800e-01 ? ?5.066256e+00 > ? ? ? ?Energy of MO: ? 1581 ? ?unocc ? 1.866305e-01 ? ?5.078514e+00 > ? ? ? ?Energy of MO: ? 1582 ? ?unocc ? 1.870271e-01 ? ?5.089306e+00 > ? ? ? ?Energy of MO: ? 1583 ? ?unocc ? 1.871674e-01 ? ?5.093124e+00 > ? ? ? ?Energy of MO: ? 1584 ? ?unocc ? 1.873814e-01 ? ?5.098949e+00 > ? ? ? ?Energy of MO: ? 1585 ? ?unocc ? 1.874339e-01 ? ?5.100377e+00 > ? ? ? ?Energy of MO: ? 1586 ? ?unocc ? 1.874748e-01 ? ?5.101491e+00 > ? ? ? ?Energy of MO: ? 1587 ? ?unocc ? 1.878928e-01 ? ?5.112865e+00 > ? ? ? ?Energy of MO: ? 1588 ? ?unocc ? 1.880228e-01 ? ?5.116402e+00 > ? ? ? ?Energy of MO: ? 1589 ? ?unocc ? 1.886835e-01 ? ?5.134382e+00 > ? ? ? ?Energy of MO: ? 1590 ? ?unocc ? 1.892922e-01 ? ?5.150944e+00 > ? ? ? ?Energy of MO: ? 1591 ? ?unocc ? 1.893836e-01 ? ?5.153432e+00 > ? ? ? ?Energy of MO: ? 1592 ? ?unocc ? 1.897467e-01 ? ?5.163311e+00 > ? ? ? ?Energy of MO: ? 1593 ? ?unocc ? 1.898413e-01 ? ?5.165887e+00 > ? ? ? ?Energy of MO: ? 1594 ? ?unocc ? 1.903717e-01 ? ?5.180320e+00 > ? ? ? ?Energy of MO: ? 1595 ? ?unocc ? 1.903997e-01 ? ?5.181082e+00 > ? ? ? ?Energy of MO: ? 1596 ? ?unocc ? 1.907221e-01 ? ?5.189853e+00 > ? ? ? ?Energy of MO: ? 1597 ? ?unocc ? 1.910398e-01 ? ?5.198500e+00 > ? ? ? ?Energy of MO: ? 1598 ? ?unocc ? 1.912035e-01 ? ?5.202952e+00 > ? ? ? ?Energy of MO: ? 1599 ? ?unocc ? 1.913530e-01 ? ?5.207022e+00 > ? ? ? ?Energy of MO: ? 1600 ? ?unocc ? 1.914952e-01 ? ?5.210892e+00 > ? ? ? ?Energy of MO: ? 1601 ? ?unocc ? 1.920059e-01 ? ?5.224790e+00 > ? ? ? ?Energy of MO: ? 1602 ? ?unocc ? 1.920631e-01 ? ?5.226344e+00 > ? ? ? ?Energy of MO: ? 1603 ? ?unocc ? 1.928179e-01 ? ?5.246883e+00 > ? ? ? ?Energy of MO: ? 1604 ? ?unocc ? 1.929152e-01 ? ?5.249532e+00 > ? ? ? ?Energy of MO: ? 1605 ? ?unocc ? 1.932246e-01 ? ?5.257950e+00 > ? ? ? ?Energy of MO: ? 1606 ? ?unocc ? 1.934046e-01 ? ?5.262850e+00 > ? ? ? ?Energy of MO: ? 1607 ? ?unocc ? 1.938020e-01 ? ?5.273664e+00 > ? ? ? ?Energy of MO: ? 1608 ? ?unocc ? 1.938629e-01 ? ?5.275319e+00 > ? ? ? ?Energy of MO: ? 1609 ? ?unocc ? 1.938912e-01 ? ?5.276089e+00 > ? ? ? ?Energy of MO: ? 1610 ? ?unocc ? 1.944652e-01 ? ?5.291710e+00 > ? ? ? ?Energy of MO: ? 1611 ? ?unocc ? 1.945911e-01 ? ?5.295137e+00 > ? ? ? ?Energy of MO: ? 1612 ? ?unocc ? 1.951378e-01 ? ?5.310011e+00 > ? ? ? ?Energy of MO: ? 1613 ? ?unocc ? 1.951994e-01 ? ?5.311687e+00 > ? ? ? ?Energy of MO: ? 1614 ? ?unocc ? 1.955766e-01 ? ?5.321954e+00 > ? ? ? ?Energy of MO: ? 1615 ? ?unocc ? 1.956472e-01 ? ?5.323873e+00 > ? ? ? ?Energy of MO: ? 1616 ? ?unocc ? 1.956737e-01 ? ?5.324594e+00 > ? ? ? ?Energy of MO: ? 1617 ? ?unocc ? 1.959766e-01 ? ?5.332838e+00 > ? ? ? ?Energy of MO: ? 1618 ? ?unocc ? 1.961730e-01 ? ?5.338183e+00 > ? ? ? ?Energy of MO: ? 1619 ? ?unocc ? 1.964661e-01 ? ?5.346157e+00 > ? ? ? ?Energy of MO: ? 1620 ? ?unocc ? 1.964863e-01 ? ?5.346707e+00 > ? ? ? ?Energy of MO: ? 1621 ? ?unocc ? 1.968442e-01 ? ?5.356447e+00 > ? ? ? ?Energy of MO: ? 1622 ? ?unocc ? 1.975905e-01 ? ?5.376754e+00 > ? ? ? ?Energy of MO: ? 1623 ? ?unocc ? 1.976940e-01 ? ?5.379572e+00 > ? ? ? ?Energy of MO: ? 1624 ? ?unocc ? 1.982038e-01 ? ?5.393442e+00 > ? ? ? ?Energy of MO: ? 1625 ? ?unocc ? 1.982759e-01 ? ?5.395405e+00 > ? ? ? ?Energy of MO: ? 1626 ? ?unocc ? 1.990520e-01 ? ?5.416524e+00 > ? ? ? ?Energy of MO: ? 1627 ? ?unocc ? 1.990959e-01 ? ?5.417719e+00 > ? ? ? ?Energy of MO: ? 1628 ? ?unocc ? 1.991240e-01 ? ?5.418483e+00 > ? ? ? ?Energy of MO: ? 1629 ? ?unocc ? 1.992870e-01 ? ?5.422920e+00 > ? ? ? ?Energy of MO: ? 1630 ? ?unocc ? 1.998436e-01 ? ?5.438064e+00 > ? ? ? ?Energy of MO: ? 1631 ? ?unocc ? 1.999388e-01 ? ?5.440654e+00 > ? ? ? ?Energy of MO: ? 1632 ? ?unocc ? 2.000153e-01 ? ?5.442737e+00 > ? ? ? ?Energy of MO: ? 1633 ? ?unocc ? 2.000925e-01 ? ?5.444837e+00 > ? ? ? ?Energy of MO: ? 1634 ? ?unocc ? 2.006530e-01 ? ?5.460089e+00 > ? ? ? ?Energy of MO: ? 1635 ? ?unocc ? 2.006655e-01 ? ?5.460431e+00 > ? ? ? ?Energy of MO: ? 1636 ? ?unocc ? 2.008388e-01 ? ?5.465145e+00 > ? ? ? ?Energy of MO: ? 1637 ? ?unocc ? 2.009207e-01 ? ?5.467375e+00 > ? ? ? ?Energy of MO: ? 1638 ? ?unocc ? 2.009606e-01 ? ?5.468461e+00 > ? ? ? ?Energy of MO: ? 1639 ? ?unocc ? 2.012634e-01 ? ?5.476700e+00 > ? ? ? ?Energy of MO: ? 1640 ? ?unocc ? 2.020126e-01 ? ?5.497086e+00 > ? ? ? ?Energy of MO: ? 1641 ? ?unocc ? 2.022372e-01 ? ?5.503198e+00 > ? ? ? ?Energy of MO: ? 1642 ? ?unocc ? 2.023793e-01 ? ?5.507065e+00 > ? ? ? ?Energy of MO: ? 1643 ? ?unocc ? 2.024422e-01 ? ?5.508776e+00 > ? ? ? ?Energy of MO: ? 1644 ? ?unocc ? 2.025125e-01 ? ?5.510690e+00 > ? ? ? ?Energy of MO: ? 1645 ? ?unocc ? 2.027329e-01 ? ?5.516686e+00 > ? ? ? ?Energy of MO: ? 1646 ? ?unocc ? 2.028433e-01 ? ?5.519690e+00 > ? ? ? ?Energy of MO: ? 1647 ? ?unocc ? 2.028842e-01 ? ?5.520804e+00 > ? ? ? ?Energy of MO: ? 1648 ? ?unocc ? 2.029649e-01 ? ?5.522999e+00 > ? ? ? ?Energy of MO: ? 1649 ? ?unocc ? 2.029701e-01 ? ?5.523143e+00 > ? ? ? ?Energy of MO: ? 1650 ? ?unocc ? 2.030367e-01 ? ?5.524955e+00 > ? ? ? ?Energy of MO: ? 1651 ? ?unocc ? 2.034887e-01 ? ?5.537255e+00 > ? ? ? ?Energy of MO: ? 1652 ? ?unocc ? 2.040662e-01 ? ?5.552968e+00 > ? ? ? ?Energy of MO: ? 1653 ? ?unocc ? 2.042043e-01 ? ?5.556726e+00 > ? ? ? ?Energy of MO: ? 1654 ? ?unocc ? 2.048587e-01 ? ?5.574533e+00 > ? ? ? ?Energy of MO: ? 1655 ? ?unocc ? 2.049248e-01 ? ?5.576333e+00 > ? ? ? ?Energy of MO: ? 1656 ? ?unocc ? 2.051310e-01 ? ?5.581943e+00 > ? ? ? ?Energy of MO: ? 1657 ? ?unocc ? 2.052706e-01 ? ?5.585742e+00 > ? ? ? ?Energy of MO: ? 1658 ? ?unocc ? 2.055063e-01 ? ?5.592156e+00 > ? ? ? ?Energy of MO: ? 1659 ? ?unocc ? 2.056500e-01 ? ?5.596065e+00 > ? ? ? ?Energy of MO: ? 1660 ? ?unocc ? 2.061787e-01 ? ?5.610452e+00 > ? ? ? ?Energy of MO: ? 1661 ? ?unocc ? 2.062584e-01 ? ?5.612622e+00 > ? ? ? ?Energy of MO: ? 1662 ? ?unocc ? 2.078878e-01 ? ?5.656961e+00 > ? ? ? ?Energy of MO: ? 1663 ? ?unocc ? 2.079222e-01 ? ?5.657896e+00 > ? ? ? ?Energy of MO: ? 1664 ? ?unocc ? 2.080828e-01 ? ?5.662268e+00 > ? ? ? ?Energy of MO: ? 1665 ? ?unocc ? 2.081817e-01 ? ?5.664959e+00 > ? ? ? ?Energy of MO: ? 1666 ? ?unocc ? 2.092192e-01 ? ?5.693190e+00 > ? ? ? ?Energy of MO: ? 1667 ? ?unocc ? 2.092714e-01 ? ?5.694609e+00 > ? ? ? ?Energy of MO: ? 1668 ? ?unocc ? 2.094074e-01 ? ?5.698311e+00 > ? ? ? ?Energy of MO: ? 1669 ? ?unocc ? 2.094653e-01 ? ?5.699887e+00 > ? ? ? ?Energy of MO: ? 1670 ? ?unocc ? 2.096546e-01 ? ?5.705038e+00 > ? ? ? ?Energy of MO: ? 1671 ? ?unocc ? 2.097323e-01 ? ?5.707151e+00 > ? ? ? ?Energy of MO: ? 1672 ? ?unocc ? 2.114595e-01 ? ?5.754151e+00 > ? ? ? ?Energy of MO: ? 1673 ? ?unocc ? 2.115106e-01 ? ?5.755543e+00 > ? ? ? ?Energy of MO: ? 1674 ? ?unocc ? 2.115501e-01 ? ?5.756616e+00 > ? ? ? ?Energy of MO: ? 1675 ? ?unocc ? 2.116349e-01 ? ?5.758924e+00 > ? ? ? ?Energy of MO: ? 1676 ? ?unocc ? 2.117962e-01 ? ?5.763313e+00 > ? ? ? ?Energy of MO: ? 1677 ? ?unocc ? 2.119149e-01 ? ?5.766545e+00 > ? ? ? ?Energy of MO: ? 1678 ? ?unocc ? 2.121621e-01 ? ?5.773271e+00 > ? ? ? ?Energy of MO: ? 1679 ? ?unocc ? 2.123101e-01 ? ?5.777297e+00 > ? ? ? ?Energy of MO: ? 1680 ? ?unocc ? 2.129619e-01 ? ?5.795035e+00 > ? ? ? ?Energy of MO: ? 1681 ? ?unocc ? 2.130203e-01 ? ?5.796625e+00 > ? ? ? ?Energy of MO: ? 1682 ? ?unocc ? 2.139210e-01 ? ?5.821133e+00 > ? ? ? ?Energy of MO: ? 1683 ? ?unocc ? 2.139393e-01 ? ?5.821632e+00 > ? ? ? ?Energy of MO: ? 1684 ? ?unocc ? 2.147830e-01 ? ?5.844589e+00 > ? ? ? ?Energy of MO: ? 1685 ? ?unocc ? 2.148646e-01 ? ?5.846809e+00 > ? ? ? ?Energy of MO: ? 1686 ? ?unocc ? 2.159180e-01 ? ?5.875475e+00 > ? ? ? ?Energy of MO: ? 1687 ? ?unocc ? 2.159366e-01 ? ?5.875981e+00 > ? ? ? ?Energy of MO: ? 1688 ? ?unocc ? 2.161147e-01 ? ?5.880828e+00 > ? ? ? ?Energy of MO: ? 1689 ? ?unocc ? 2.161462e-01 ? ?5.881684e+00 > ? ? ? ?Energy of MO: ? 1690 ? ?unocc ? 2.162829e-01 ? ?5.885403e+00 > ? ? ? ?Energy of MO: ? 1691 ? ?unocc ? 2.163219e-01 ? ?5.886466e+00 > ? ? ? ?Energy of MO: ? 1692 ? ?unocc ? 2.173206e-01 ? ?5.913641e+00 > ? ? ? ?Energy of MO: ? 1693 ? ?unocc ? 2.174154e-01 ? ?5.916221e+00 > ? ? ? ?Energy of MO: ? 1694 ? ?unocc ? 2.186584e-01 ? ?5.950047e+00 > ? ? ? ?Energy of MO: ? 1695 ? ?unocc ? 2.187566e-01 ? ?5.952718e+00 > ? ? ? ?Energy of MO: ? 1696 ? ?unocc ? 2.190878e-01 ? ?5.961729e+00 > ? ? ? ?Energy of MO: ? 1697 ? ?unocc ? 2.192578e-01 ? ?5.966356e+00 > ? ? ? ?Energy of MO: ? 1698 ? ?unocc ? 2.204705e-01 ? ?5.999356e+00 > ? ? ? ?Energy of MO: ? 1699 ? ?unocc ? 2.205752e-01 ? ?6.002205e+00 > ? ? ? ?Energy of MO: ? 1700 ? ?unocc ? 2.210445e-01 ? ?6.014974e+00 > ? ? ? ?Energy of MO: ? 1701 ? ?unocc ? 2.211219e-01 ? ?6.017081e+00 > ? ? ? ?Energy of MO: ? 1702 ? ?unocc ? 2.212469e-01 ? ?6.020482e+00 > ? ? ? ?Energy of MO: ? 1703 ? ?unocc ? 2.213441e-01 ? ?6.023129e+00 > ? ? ? ?Energy of MO: ? 1704 ? ?unocc ? 2.227505e-01 ? ?6.061397e+00 > ? ? ? ?Energy of MO: ? 1705 ? ?unocc ? 2.228271e-01 ? ?6.063483e+00 > ? ? ? ?Energy of MO: ? 1706 ? ?unocc ? 2.228508e-01 ? ?6.064128e+00 > ? ? ? ?Energy of MO: ? 1707 ? ?unocc ? 2.229193e-01 ? ?6.065991e+00 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Electronic energy(SCF): -1.862989e+03 ? -5.069493e+04 > ? ? ? ?Note that this electronic energy includs core-repulsions and vdW correction. > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Core repulsion energy: ?7.423278e+04 ? ?2.019993e+06 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? [a.u.] ? | ? [eV] ? | > ? ? ? ?Empirical van der Waals correction: ? ? -1.090179e+00 ? -2.966552e+01 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ? x[a.u.] ? | ? y[a.u.] ? | ? z[a.u.] ? | ?magnitude[a.u.] ?| ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Total Dipole moment(SCF): ? ? ? 2.272128e+02 ? ?1.007417e+00 ? ?-4.485714e-02 ? 2.272150e+02 ? ? ? ? ? ?5.775173e+02 ? ?2.560598e+00 ? ?-1.140155e-01 ? 5.775230e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Electronic Dipole moment(SCF): ?4.295364e+02 ? ?2.338583e+00 ? ?-4.547113e-02 ? 4.295428e+02 ? ? ? ? ? ?1.091773e+03 ? ?5.944085e+00 ? ?-1.155761e-01 ? 1.091789e+03 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| ?x[a.u.] ?| ?y[a.u.] ?| ?z[a.u.] ?| ?magnitude[a.u.] ?| ? ? ? ? ? ? ? | ?x[debye] ?| ?y[debye] ?| ?z[debye] ?| ?magnitude[debye] ?| > ? ? ? ?Core Dipole moment: ? ? ? ? ? ? -2.023237e+02 ? -1.331166e+00 ? 6.139909e-04 ? ?2.023280e+02 ? ? ? ? ? ?-5.142555e+02 ? -3.383487e+00 ? 1.560610e-03 ? ?5.142667e+02 > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > ? ? ? ?Mulliken charge: ? ? ? ?0 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.186691e-02 > ? ? ? ?Mulliken charge: ? ? ? ?1 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.091518e-02 > ? ? ? ?Mulliken charge: ? ? ? ?2 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.475710e-02 > ? ? ? ?Mulliken charge: ? ? ? ?3 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.437148e-02 > ? ? ? ?Mulliken charge: ? ? ? ?4 ? ? ? C ? ? ? 4.000000e+00 ? ?-2.336444e-03 > ? ? ? ?Mulliken charge: ? ? ? ?5 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.364949e-02 > ? ? ? ?Mulliken charge: ? ? ? ?6 ? ? ? C ? ? ? 4.000000e+00 ? ?-9.081116e-02 > ? ? ? ?Mulliken charge: ? ? ? ?7 ? ? ? C ? ? ? 4.000000e+00 ? ?-8.481823e-02 > ? ? ? ?Mulliken charge: ? ? ? ?8 ? ? ? C ? ? ? 4.000000e+00 ? ?-1.290798e-02 > ? ? ? ?Mulliken charge: ? ? ? ?9 ? ? ? C ? ? ? 4.000000e+00 ? ?-4.922683e-03 > ? ? ? ?Mulliken charge: ? ? ? ?10 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.343399e-02 > ? ? ? ?Mulliken charge: ? ? ? ?11 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.841479e-03 > ? ? ? ?Mulliken charge: ? ? ? ?12 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.082023e-03 > ? ? ? ?Mulliken charge: ? ? ? ?13 ? ? ?C ? ? ? 4.000000e+00 ? ?1.603901e-04 > ? ? ? ?Mulliken charge: ? ? ? ?14 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.910370e-03 > ? ? ? ?Mulliken charge: ? ? ? ?15 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.120032e-02 > ? ? ? ?Mulliken charge: ? ? ? ?16 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.466200e-02 > ? ? ? ?Mulliken charge: ? ? ? ?17 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.244639e-02 > ? ? ? ?Mulliken charge: ? ? ? ?18 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.526775e-03 > ? ? ? ?Mulliken charge: ? ? ? ?19 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.285973e-02 > ? ? ? ?Mulliken charge: ? ? ? ?20 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.821599e-03 > ? ? ? ?Mulliken charge: ? ? ? ?21 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.308452e-03 > ? ? ? ?Mulliken charge: ? ? ? ?22 ? ? ?C ? ? ? 4.000000e+00 ? ?3.466730e-04 > ? ? ? ?Mulliken charge: ? ? ? ?23 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.306094e-03 > ? ? ? ?Mulliken charge: ? ? ? ?24 ? ? ?C ? ? ? 4.000000e+00 ? ?5.263251e-03 > ? ? ? ?Mulliken charge: ? ? ? ?25 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.917364e-03 > ? ? ? ?Mulliken charge: ? ? ? ?26 ? ? ?C ? ? ? 4.000000e+00 ? ?2.765669e-03 > ? ? ? ?Mulliken charge: ? ? ? ?27 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.843685e-03 > ? ? ? ?Mulliken charge: ? ? ? ?28 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.363399e-02 > ? ? ? ?Mulliken charge: ? ? ? ?29 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.355558e-02 > ? ? ? ?Mulliken charge: ? ? ? ?30 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.370042e-02 > ? ? ? ?Mulliken charge: ? ? ? ?31 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.094284e-03 > ? ? ? ?Mulliken charge: ? ? ? ?32 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.436847e-02 > ? ? ? ?Mulliken charge: ? ? ? ?33 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.201752e-03 > ? ? ? ?Mulliken charge: ? ? ? ?34 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.718163e-03 > ? ? ? ?Mulliken charge: ? ? ? ?35 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.127988e-07 > ? ? ? ?Mulliken charge: ? ? ? ?36 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.023675e-03 > ? ? ? ?Mulliken charge: ? ? ? ?37 ? ? ?C ? ? ? 4.000000e+00 ? ?4.477875e-03 > ? ? ? ?Mulliken charge: ? ? ? ?38 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.888249e-03 > ? ? ? ?Mulliken charge: ? ? ? ?39 ? ? ?C ? ? ? 4.000000e+00 ? ?1.571499e-03 > ? ? ? ?Mulliken charge: ? ? ? ?40 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.401633e-03 > ? ? ? ?Mulliken charge: ? ? ? ?41 ? ? ?C ? ? ? 4.000000e+00 ? ?8.340185e-04 > ? ? ? ?Mulliken charge: ? ? ? ?42 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.139465e-03 > ? ? ? ?Mulliken charge: ? ? ? ?43 ? ? ?C ? ? ? 4.000000e+00 ? ?2.754047e-03 > ? ? ? ?Mulliken charge: ? ? ? ?44 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.698453e-03 > ? ? ? ?Mulliken charge: ? ? ? ?45 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.531698e-02 > ? ? ? ?Mulliken charge: ? ? ? ?46 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.556579e-02 > ? ? ? ?Mulliken charge: ? ? ? ?47 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.206773e-02 > ? ? ? ?Mulliken charge: ? ? ? ?48 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.063725e-03 > ? ? ? ?Mulliken charge: ? ? ? ?49 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.453259e-02 > ? ? ? ?Mulliken charge: ? ? ? ?50 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.068759e-03 > ? ? ? ?Mulliken charge: ? ? ? ?51 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.093404e-03 > ? ? ? ?Mulliken charge: ? ? ? ?52 ? ? ?C ? ? ? 4.000000e+00 ? ?6.119969e-05 > ? ? ? ?Mulliken charge: ? ? ? ?53 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.169776e-03 > ? ? ? ?Mulliken charge: ? ? ? ?54 ? ? ?C ? ? ? 4.000000e+00 ? ?6.510982e-03 > ? ? ? ?Mulliken charge: ? ? ? ?55 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.317134e-03 > ? ? ? ?Mulliken charge: ? ? ? ?56 ? ? ?C ? ? ? 4.000000e+00 ? ?-9.025371e-04 > ? ? ? ?Mulliken charge: ? ? ? ?57 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.754552e-03 > ? ? ? ?Mulliken charge: ? ? ? ?58 ? ? ?C ? ? ? 4.000000e+00 ? ?4.883956e-04 > ? ? ? ?Mulliken charge: ? ? ? ?59 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.009562e-03 > ? ? ? ?Mulliken charge: ? ? ? ?60 ? ? ?C ? ? ? 4.000000e+00 ? ?2.521574e-03 > ? ? ? ?Mulliken charge: ? ? ? ?61 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.955522e-03 > ? ? ? ?Mulliken charge: ? ? ? ?62 ? ? ?C ? ? ? 4.000000e+00 ? ?1.916018e-03 > ? ? ? ?Mulliken charge: ? ? ? ?63 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.222982e-03 > ? ? ? ?Mulliken charge: ? ? ? ?64 ? ? ?C ? ? ? 4.000000e+00 ? ?8.572823e-04 > ? ? ? ?Mulliken charge: ? ? ? ?65 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.545467e-03 > ? ? ? ?Mulliken charge: ? ? ? ?66 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.146974e-03 > ? ? ? ?Mulliken charge: ? ? ? ?67 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.122130e-03 > ? ? ? ?Mulliken charge: ? ? ? ?68 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.125043e-03 > ? ? ? ?Mulliken charge: ? ? ? ?69 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.404609e-03 > ? ? ? ?Mulliken charge: ? ? ? ?70 ? ? ?C ? ? ? 4.000000e+00 ? ?3.479070e-03 > ? ? ? ?Mulliken charge: ? ? ? ?71 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.253958e-03 > ? ? ? ?Mulliken charge: ? ? ? ?72 ? ? ?C ? ? ? 4.000000e+00 ? ?4.344980e-03 > ? ? ? ?Mulliken charge: ? ? ? ?73 ? ? ?C ? ? ? 4.000000e+00 ? ?-6.164014e-03 > ? ? ? ?Mulliken charge: ? ? ? ?74 ? ? ?C ? ? ? 4.000000e+00 ? ?-7.914296e-04 > ? ? ? ?Mulliken charge: ? ? ? ?75 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.967331e-03 > ? ? ? ?Mulliken charge: ? ? ? ?76 ? ? ?C ? ? ? 4.000000e+00 ? ?6.998983e-03 > ? ? ? ?Mulliken charge: ? ? ? ?77 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.156527e-03 > ? ? ? ?Mulliken charge: ? ? ? ?78 ? ? ?C ? ? ? 4.000000e+00 ? ?8.046584e-04 > ? ? ? ?Mulliken charge: ? ? ? ?79 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.988547e-03 > ? ? ? ?Mulliken charge: ? ? ? ?80 ? ? ?C ? ? ? 4.000000e+00 ? ?7.881646e-04 > ? ? ? ?Mulliken charge: ? ? ? ?81 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.494681e-03 > ? ? ? ?Mulliken charge: ? ? ? ?82 ? ? ?C ? ? ? 4.000000e+00 ? ?2.712340e-04 > ? ? ? ?Mulliken charge: ? ? ? ?83 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.534245e-03 > ? ? ? ?Mulliken charge: ? ? ? ?84 ? ? ?C ? ? ? 4.000000e+00 ? ?1.276580e-03 > ? ? ? ?Mulliken charge: ? ? ? ?85 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.892409e-03 > ? ? ? ?Mulliken charge: ? ? ? ?86 ? ? ?C ? ? ? 4.000000e+00 ? ?1.310669e-03 > ? ? ? ?Mulliken charge: ? ? ? ?87 ? ? ?C ? ? ? 4.000000e+00 ? ?-1.905648e-03 > ? ? ? ?Mulliken charge: ? ? ? ?88 ? ? ?C ? ? ? 4.000000e+00 ? ?4.882510e-03 > ? ? ? ?Mulliken charge: ? ? ? ?89 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.820267e-03 > ? ? ? ?Mulliken charge: ? ? ? ?90 ? ? ?C ? ? ? 4.000000e+00 ? ?4.337219e-03 > ? ? ? ?Mulliken charge: ? ? ? ?91 ? ? ?C ? ? ? 4.000000e+00 ? ?-5.111983e-03 > ? ? ? ?Mulliken charge: ? ? ? ?92 ? ? ?C ? ? ? 4.000000e+00 ? ?8.345745e-04 > ? ? ? ?Mulliken charge: ? ? ? ?93 ? ? ?C ? ? ? 4.000000e+00 ? ?-3.773072e-03 > ? ? ? ?Mulliken charge: ? ? ? ?94 ? ? ?C ? ? ? 4.000000e+00 ? ?1.310230e-03 > ? ? ? ?Mulliken charge: ? ? ? ?95 ? ? ?C ? ? ? 4.000000e+00 ? ?-4.403346e-03 > ? ? ? ?Mulliken charge: ? ? ? ?96 ? ? ?C ? ? ? 4.000000e+00 ? ?4.467157e-03 > ? ? ? ?Mulliken charge: ? ? ? ?97 ? ? ?C ? ? ? 4.000000e+00 ? ?-8.284180e-04 > ? ? ? ?Mulliken charge: ? ? ? ?98 ? ? ?C ? ? ? 4.000000e+00 ? ?3.943731e-03 > ? ? ? ?Mulliken charge: ? ? ? ?99 ? ? ?C ? ? ? 4.000000e+00 ? ?-2.353167e-03 > ? ? ? ?Mulliken charge: ? ? ? ?100 ? ? C ? ? ? 4.000000e+00 ? ?3.046226e-03 > ? ? ? ?Mulliken charge: ? ? ? ?101 ? ? C ? ? ? 4.000000e+00 ? ?3.388103e-03 > ? ? ? ?Mulliken charge: ? ? ? ?102 ? ? C ? ? ? 4.000000e+00 ? ?-1.718201e-03 > ? ? ? ?Mulliken charge: ? ? ? ?103 ? ? C ? ? ? 4.000000e+00 ? ?-3.296341e-03 > ? ? ? ?Mulliken charge: ? ? ? ?104 ? ? C ? ? ? 4.000000e+00 ? ?4.389951e-04 > ? ? ? ?Mulliken charge: ? ? ? ?105 ? ? C ? ? ? 4.000000e+00 ? ?-2.452502e-03 > ? ? ? ?Mulliken charge: ? ? ? ?106 ? ? C ? ? ? 4.000000e+00 ? ?7.133943e-05 > ? ? ? ?Mulliken charge: ? ? ? ?107 ? ? C ? ? ? 4.000000e+00 ? ?-1.802324e-03 > ? ? ? ?Mulliken charge: ? ? ? ?108 ? ? C ? ? ? 4.000000e+00 ? ?3.327417e-04 > ? ? ? ?Mulliken charge: ? ? ? ?109 ? ? C ? ? ? 4.000000e+00 ? ?-1.156639e-03 > ? ? ? ?Mulliken charge: ? ? ? ?110 ? ? C ? ? ? 4.000000e+00 ? ?1.011168e-03 > ? ? ? ?Mulliken charge: ? ? ? ?111 ? ? C ? ? ? 4.000000e+00 ? ?-3.522216e-03 > ? ? ? ?Mulliken charge: ? ? ? ?112 ? ? C ? ? ? 4.000000e+00 ? ?2.544458e-03 > ? ? ? ?Mulliken charge: ? ? ? ?113 ? ? C ? ? ? 4.000000e+00 ? ?-2.605447e-03 > ? ? ? ?Mulliken charge: ? ? ? ?114 ? ? C ? ? ? 4.000000e+00 ? ?2.333535e-03 > ? ? ? ?Mulliken charge: ? ? ? ?115 ? ? C ? ? ? 4.000000e+00 ? ?-3.038749e-03 > ? ? ? ?Mulliken charge: ? ? ? ?116 ? ? C ? ? ? 4.000000e+00 ? ?1.174501e-04 > ? ? ? ?Mulliken charge: ? ? ? ?117 ? ? C ? ? ? 4.000000e+00 ? ?-4.683338e-03 > ? ? ? ?Mulliken charge: ? ? ? ?118 ? ? C ? ? ? 4.000000e+00 ? ?3.757733e-04 > ? ? ? ?Mulliken charge: ? ? ? ?119 ? ? C ? ? ? 4.000000e+00 ? ?-1.100159e-03 > ? ? ? ?Mulliken charge: ? ? ? ?120 ? ? C ? ? ? 4.000000e+00 ? ?8.680568e-03 > ? ? ? ?Mulliken charge: ? ? ? ?121 ? ? C ? ? ? 4.000000e+00 ? ?-2.594147e-03 > ? ? ? ?Mulliken charge: ? ? ? ?122 ? ? C ? ? ? 4.000000e+00 ? ?2.660652e-03 > ? ? ? ?Mulliken charge: ? ? ? ?123 ? ? C ? ? ? 4.000000e+00 ? ?-4.306126e-04 > ? ? ? ?Mulliken charge: ? ? ? ?124 ? ? C ? ? ? 4.000000e+00 ? ?-7.401565e-04 > ? ? ? ?Mulliken charge: ? ? ? ?125 ? ? C ? ? ? 4.000000e+00 ? ?1.473993e-03 > ? ? ? ?Mulliken charge: ? ? ? ?126 ? ? C ? ? ? 4.000000e+00 ? ?1.400733e-04 > ? ? ? ?Mulliken charge: ? ? ? ?127 ? ? C ? ? ? 4.000000e+00 ? ?-2.231460e-03 > ? ? ? ?Mulliken charge: ? ? ? ?128 ? ? C ? ? ? 4.000000e+00 ? ?-7.805573e-04 > ? ? ? ?Mulliken charge: ? ? ? ?129 ? ? C ? ? ? 4.000000e+00 ? ?-1.363048e-03 > ? ? ? ?Mulliken charge: ? ? ? ?130 ? ? C ? ? ? 4.000000e+00 ? ?-2.904564e-04 > ? ? ? ?Mulliken charge: ? ? ? ?131 ? ? C ? ? ? 4.000000e+00 ? ?-7.963942e-04 > ? ? ? ?Mulliken charge: ? ? ? ?132 ? ? C ? ? ? 4.000000e+00 ? ?2.335603e-03 > ? ? ? ?Mulliken charge: ? ? ? ?133 ? ? C ? ? ? 4.000000e+00 ? ?-3.215983e-03 > ? ? ? ?Mulliken charge: ? ? ? ?134 ? ? C ? ? ? 4.000000e+00 ? ?8.794972e-04 > ? ? ? ?Mulliken charge: ? ? ? ?135 ? ? C ? ? ? 4.000000e+00 ? ?-2.724206e-03 > ? ? ? ?Mulliken charge: ? ? ? ?136 ? ? C ? ? ? 4.000000e+00 ? ?1.011457e-03 > ? ? ? ?Mulliken charge: ? ? ? ?137 ? ? C ? ? ? 4.000000e+00 ? ?-2.015774e-03 > ? ? ? ?Mulliken charge: ? ? ? ?138 ? ? C ? ? ? 4.000000e+00 ? ?1.086071e-03 > ? ? ? ?Mulliken charge: ? ? ? ?139 ? ? C ? ? ? 4.000000e+00 ? ?-2.512751e-03 > ? ? ? ?Mulliken charge: ? ? ? ?140 ? ? C ? ? ? 4.000000e+00 ? ?2.476090e-04 > ? ? ? ?Mulliken charge: ? ? ? ?141 ? ? C ? ? ? 4.000000e+00 ? ?-3.150628e-03 > ? ? ? ?Mulliken charge: ? ? ? ?142 ? ? C ? ? ? 4.000000e+00 ? ?6.196221e-04 > ? ? ? ?Mulliken charge: ? ? ? ?143 ? ? C ? ? ? 4.000000e+00 ? ?-3.089884e-03 > ? ? ? ?Mulliken charge: ? ? ? ?144 ? ? C ? ? ? 4.000000e+00 ? ?3.498200e-03 > ? ? ? ?Mulliken charge: ? ? ? ?145 ? ? C ? ? ? 4.000000e+00 ? ?3.526339e-03 > ? ? ? ?Mulliken charge: ? ? ? ?146 ? ? C ? ? ? 4.000000e+00 ? ?7.617475e-04 > ? ? ? ?Mulliken charge: ? ? ? ?147 ? ? C ? ? ? 4.000000e+00 ? ?4.086135e-03 > ? ? ? ?Mulliken charge: ? ? ? ?148 ? ? C ? ? ? 4.000000e+00 ? ?-1.155283e-03 > ? ? ? ?Mulliken charge: ? ? ? ?149 ? ? C ? ? ? 4.000000e+00 ? ?-3.335816e-04 > ? ? ? ?Mulliken charge: ? ? ? ?150 ? ? C ? ? ? 4.000000e+00 ? ?-1.820075e-03 > ? ? ? ?Mulliken charge: ? ? ? ?151 ? ? C ? ? ? 4.000000e+00 ? ?-1.126946e-03 > ? ? ? ?Mulliken charge: ? ? ? ?152 ? ? C ? ? ? 4.000000e+00 ? ?-1.348779e-03 > ? ? ? ?Mulliken charge: ? ? ? ?153 ? ? C ? ? ? 4.000000e+00 ? ?-1.056024e-03 > ? ? ? ?Mulliken charge: ? ? ? ?154 ? ? C ? ? ? 4.000000e+00 ? ?1.343141e-03 > ? ? ? ?Mulliken charge: ? ? ? ?155 ? ? C ? ? ? 4.000000e+00 ? ?-1.816303e-03 > ? ? ? ?Mulliken charge: ? ? ? ?156 ? ? C ? ? ? 4.000000e+00 ? ?1.395458e-03 > ? ? ? ?Mulliken charge: ? ? ? ?157 ? ? C ? ? ? 4.000000e+00 ? ?-1.853801e-03 > ? ? ? ?Mulliken charge: ? ? ? ?158 ? ? C ? ? ? 4.000000e+00 ? ?5.969696e-04 > ? ? ? ?Mulliken charge: ? ? ? ?159 ? ? C ? ? ? 4.000000e+00 ? ?-2.025334e-03 > ? ? ? ?Mulliken charge: ? ? ? ?160 ? ? C ? ? ? 4.000000e+00 ? ?4.041735e-04 > ? ? ? ?Mulliken charge: ? ? ? ?161 ? ? C ? ? ? 4.000000e+00 ? ?-1.664731e-03 > ? ? ? ?Mulliken charge: ? ? ? ?162 ? ? C ? ? ? 4.000000e+00 ? ?3.959091e-04 > ? ? ? ?Mulliken charge: ? ? ? ?163 ? ? C ? ? ? 4.000000e+00 ? ?-1.502148e-03 > ? ? ? ?Mulliken charge: ? ? ? ?164 ? ? C ? ? ? 4.000000e+00 ? ?-1.658644e-03 > ? ? ? ?Mulliken charge: ? ? ? ?165 ? ? C ? ? ? 4.000000e+00 ? ?-1.762642e-03 > ? ? ? ?Mulliken charge: ? ? ? ?166 ? ? C ? ? ? 4.000000e+00 ? ?2.072124e-03 > ? ? ? ?Mulliken charge: ? ? ? ?167 ? ? C ? ? ? 4.000000e+00 ? ?-1.573876e-03 > ? ? ? ?Mulliken charge: ? ? ? ?168 ? ? C ? ? ? 4.000000e+00 ? ?-2.746238e-04 > ? ? ? ?Mulliken charge: ? ? ? ?169 ? ? C ? ? ? 4.000000e+00 ? ?2.437141e-03 > ? ? ? ?Mulliken charge: ? ? ? ?170 ? ? C ? ? ? 4.000000e+00 ? ?-1.096304e-03 > ? ? ? ?Mulliken charge: ? ? ? ?171 ? ? C ? ? ? 4.000000e+00 ? ?2.945170e-03 > ? ? ? ?Mulliken charge: ? ? ? ?172 ? ? C ? ? ? 4.000000e+00 ? ?3.052256e-03 > ? ? ? ?Mulliken charge: ? ? ? ?173 ? ? C ? ? ? 4.000000e+00 ? ?-6.213715e-04 > ? ? ? ?Mulliken charge: ? ? ? ?174 ? ? C ? ? ? 4.000000e+00 ? ?-2.732583e-03 > ? ? ? ?Mulliken charge: ? ? ? ?175 ? ? C ? ? ? 4.000000e+00 ? ?-2.972069e-04 > ? ? ? ?Mulliken charge: ? ? ? ?176 ? ? C ? ? ? 4.000000e+00 ? ?5.424808e-04 > ? ? ? ?Mulliken charge: ? ? ? ?177 ? ? C ? ? ? 4.000000e+00 ? ?-1.721577e-03 > ? ? ? ?Mulliken charge: ? ? ? ?178 ? ? C ? ? ? 4.000000e+00 ? ?4.234868e-04 > ? ? ? ?Mulliken charge: ? ? ? ?179 ? ? C ? ? ? 4.000000e+00 ? ?-1.242189e-03 > ? ? ? ?Mulliken charge: ? ? ? ?180 ? ? C ? ? ? 4.000000e+00 ? ?4.296346e-04 > ? ? ? ?Mulliken charge: ? ? ? ?181 ? ? C ? ? ? 4.000000e+00 ? ?-9.649642e-04 > ? ? ? ?Mulliken charge: ? ? ? ?182 ? ? C ? ? ? 4.000000e+00 ? ?3.194386e-05 > ? ? ? ?Mulliken charge: ? ? ? ?183 ? ? C ? ? ? 4.000000e+00 ? ?-1.021397e-03 > ? ? ? ?Mulliken charge: ? ? ? ?184 ? ? C ? ? ? 4.000000e+00 ? ?-4.150936e-04 > ? ? ? ?Mulliken charge: ? ? ? ?185 ? ? C ? ? ? 4.000000e+00 ? ?-8.715386e-04 > ? ? ? ?Mulliken charge: ? ? ? ?186 ? ? C ? ? ? 4.000000e+00 ? ?-8.280382e-04 > ? ? ? ?Mulliken charge: ? ? ? ?187 ? ? C ? ? ? 4.000000e+00 ? ?-7.167140e-04 > ? ? ? ?Mulliken charge: ? ? ? ?188 ? ? C ? ? ? 4.000000e+00 ? ?-1.932898e-03 > ? ? ? ?Mulliken charge: ? ? ? ?189 ? ? C ? ? ? 4.000000e+00 ? ?-2.375429e-03 > ? ? ? ?Mulliken charge: ? ? ? ?190 ? ? C ? ? ? 4.000000e+00 ? ?7.389577e-05 > ? ? ? ?Mulliken charge: ? ? ? ?191 ? ? C ? ? ? 4.000000e+00 ? ?5.019508e-03 > ? ? ? ?Mulliken charge: ? ? ? ?192 ? ? C ? ? ? 4.000000e+00 ? ?-1.971860e-04 > ? ? ? ?Mulliken charge: ? ? ? ?193 ? ? C ? ? ? 4.000000e+00 ? ?9.180920e-04 > ? ? ? ?Mulliken charge: ? ? ? ?194 ? ? C ? ? ? 4.000000e+00 ? ?1.134805e-03 > ? ? ? ?Mulliken charge: ? ? ? ?195 ? ? C ? ? ? 4.000000e+00 ? ?-2.113945e-05 > ? ? ? ?Mulliken charge: ? ? ? ?196 ? ? C ? ? ? 4.000000e+00 ? ?-2.128368e-03 > ? ? ? ?Mulliken charge: ? ? ? ?197 ? ? C ? ? ? 4.000000e+00 ? ?4.431442e-03 > ? ? ? ?Mulliken charge: ? ? ? ?198 ? ? C ? ? ? 4.000000e+00 ? ?3.083395e-04 > ? ? ? ?Mulliken charge: ? ? ? ?199 ? ? C ? ? ? 4.000000e+00 ? ?4.166438e-03 > ? ? ? ?Mulliken charge: ? ? ? ?200 ? ? C ? ? ? 4.000000e+00 ? ?-1.732062e-03 > ? ? ? ?Mulliken charge: ? ? ? ?201 ? ? C ? ? ? 4.000000e+00 ? ?-1.344958e-02 > ? ? ? ?Mulliken charge: ? ? ? ?202 ? ? C ? ? ? 4.000000e+00 ? ?3.312296e-04 > ? ? ? ?Mulliken charge: ? ? ? ?203 ? ? C ? ? ? 4.000000e+00 ? ?-9.089144e-04 > ? ? ? ?Mulliken charge: ? ? ? ?204 ? ? C ? ? ? 4.000000e+00 ? ?-3.148554e-05 > ? ? ? ?Mulliken charge: ? ? ? ?205 ? ? C ? ? ? 4.000000e+00 ? ?-8.056032e-04 > ? ? ? ?Mulliken charge: ? ? ? ?206 ? ? C ? ? ? 4.000000e+00 ? ?-2.667182e-04 > ? ? ? ?Mulliken charge: ? ? ? ?207 ? ? C ? ? ? 4.000000e+00 ? ?-5.930503e-04 > ? ? ? ?Mulliken charge: ? ? ? ?208 ? ? C ? ? ? 4.000000e+00 ? ?-4.657976e-04 > ? ? ? ?Mulliken charge: ? ? ? ?209 ? ? C ? ? ? 4.000000e+00 ? ?-2.753018e-04 > ? ? ? ?Mulliken charge: ? ? ? ?210 ? ? C ? ? ? 4.000000e+00 ? ?-7.781291e-04 > ? ? ? ?Mulliken charge: ? ? ? ?211 ? ? C ? ? ? 4.000000e+00 ? ?-4.854641e-05 > ? ? ? ?Mulliken charge: ? ? ? ?212 ? ? C ? ? ? 4.000000e+00 ? ?-1.199934e-03 > ? ? ? ?Mulliken charge: ? ? ? ?213 ? ? C ? ? ? 4.000000e+00 ? ?2.496870e-04 > ? ? ? ?Mulliken charge: ? ? ? ?214 ? ? C ? ? ? 4.000000e+00 ? ?-2.200195e-03 > ? ? ? ?Mulliken charge: ? ? ? ?215 ? ? C ? ? ? 4.000000e+00 ? ?-5.170061e-04 > ? ? ? ?Mulliken charge: ? ? ? ?216 ? ? C ? ? ? 4.000000e+00 ? ?-2.069688e-03 > ? ? ? ?Mulliken charge: ? ? ? ?217 ? ? C ? ? ? 4.000000e+00 ? ?-1.201755e-03 > ? ? ? ?Mulliken charge: ? ? ? ?218 ? ? C ? ? ? 4.000000e+00 ? ?-1.808120e-03 > ? ? ? ?Mulliken charge: ? ? ? ?219 ? ? C ? ? ? 4.000000e+00 ? ?2.645486e-03 > ? ? ? ?Mulliken charge: ? ? ? ?220 ? ? C ? ? ? 4.000000e+00 ? ?2.942950e-03 > ? ? ? ?Mulliken charge: ? ? ? ?221 ? ? C ? ? ? 4.000000e+00 ? ?9.025365e-04 > ? ? ? ?Mulliken charge: ? ? ? ?222 ? ? C ? ? ? 4.000000e+00 ? ?-8.331982e-04 > ? ? ? ?Mulliken charge: ? ? ? ?223 ? ? C ? ? ? 4.000000e+00 ? ?2.425315e-03 > ? ? ? ?Mulliken charge: ? ? ? ?224 ? ? C ? ? ? 4.000000e+00 ? ?-4.330176e-03 > ? ? ? ?Mulliken charge: ? ? ? ?225 ? ? C ? ? ? 4.000000e+00 ? ?-1.503375e-03 > ? ? ? ?Mulliken charge: ? ? ? ?226 ? ? C ? ? ? 4.000000e+00 ? ?-3.206280e-03 > ? ? ? ?Mulliken charge: ? ? ? ?227 ? ? C ? ? ? 4.000000e+00 ? ?3.591174e-03 > ? ? ? ?Mulliken charge: ? ? ? ?228 ? ? C ? ? ? 4.000000e+00 ? ?-6.453993e-03 > ? ? ? ?Mulliken charge: ? ? ? ?229 ? ? C ? ? ? 4.000000e+00 ? ?-5.815798e-03 > ? ? ? ?Mulliken charge: ? ? ? ?230 ? ? C ? ? ? 4.000000e+00 ? ?-3.511053e-02 > ? ? ? ?Mulliken charge: ? ? ? ?231 ? ? C ? ? ? 4.000000e+00 ? ?-4.064262e-04 > ? ? ? ?Mulliken charge: ? ? ? ?232 ? ? C ? ? ? 4.000000e+00 ? ?-4.855633e-04 > ? ? ? ?Mulliken charge: ? ? ? ?233 ? ? C ? ? ? 4.000000e+00 ? ?-6.497762e-04 > ? ? ? ?Mulliken charge: ? ? ? ?234 ? ? C ? ? ? 4.000000e+00 ? ?-2.507900e-04 > ? ? ? ?Mulliken charge: ? ? ? ?235 ? ? C ? ? ? 4.000000e+00 ? ?-7.829206e-04 > ? ? ? ?Mulliken charge: ? ? ? ?236 ? ? C ? ? ? 4.000000e+00 ? ?3.472956e-05 > ? ? ? ?Mulliken charge: ? ? ? ?237 ? ? C ? ? ? 4.000000e+00 ? ?-8.936863e-04 > ? ? ? ?Mulliken charge: ? ? ? ?238 ? ? C ? ? ? 4.000000e+00 ? ?3.297284e-04 > ? ? ? ?Mulliken charge: ? ? ? ?239 ? ? C ? ? ? 4.000000e+00 ? ?-1.315132e-03 > ? ? ? ?Mulliken charge: ? ? ? ?240 ? ? C ? ? ? 4.000000e+00 ? ?2.862750e-04 > ? ? ? ?Mulliken charge: ? ? ? ?241 ? ? C ? ? ? 4.000000e+00 ? ?-1.835925e-03 > ? ? ? ?Mulliken charge: ? ? ? ?242 ? ? C ? ? ? 4.000000e+00 ? ?6.123209e-04 > ? ? ? ?Mulliken charge: ? ? ? ?243 ? ? C ? ? ? 4.000000e+00 ? ?-2.068321e-03 > ? ? ? ?Mulliken charge: ? ? ? ?244 ? ? C ? ? ? 4.000000e+00 ? ?1.253410e-03 > ? ? ? ?Mulliken charge: ? ? ? ?245 ? ? C ? ? ? 4.000000e+00 ? ?-2.716979e-03 > ? ? ? ?Mulliken charge: ? ? ? ?246 ? ? C ? ? ? 4.000000e+00 ? ?-7.338725e-04 > ? ? ? ?Mulliken charge: ? ? ? ?247 ? ? C ? ? ? 4.000000e+00 ? ?-2.836174e-03 > ? ? ? ?Mulliken charge: ? ? ? ?248 ? ? C ? ? ? 4.000000e+00 ? ?1.667743e-03 > ? ? ? ?Mulliken charge: ? ? ? ?249 ? ? C ? ? ? 4.000000e+00 ? ?-3.528249e-03 > ? ? ? ?Mulliken charge: ? ? ? ?250 ? ? C ? ? ? 4.000000e+00 ? ?9.425137e-04 > ? ? ? ?Mulliken charge: ? ? ? ?251 ? ? C ? ? ? 4.000000e+00 ? ?-4.872194e-03 > ? ? ? ?Mulliken charge: ? ? ? ?252 ? ? C ? ? ? 4.000000e+00 ? ?3.126478e-03 > ? ? ? ?Mulliken charge: ? ? ? ?253 ? ? C ? ? ? 4.000000e+00 ? ?-4.216689e-03 > ? ? ? ?Mulliken charge: ? ? ? ?254 ? ? C ? ? ? 4.000000e+00 ? ?-6.759991e-03 > ? ? ? ?Mulliken charge: ? ? ? ?255 ? ? C ? ? ? 4.000000e+00 ? ?-1.148445e-02 > ? ? ? ?Mulliken charge: ? ? ? ?256 ? ? C ? ? ? 4.000000e+00 ? ?-6.610254e-02 > ? ? ? ?Mulliken charge: ? ? ? ?257 ? ? C ? ? ? 4.000000e+00 ? ?-9.122673e-04 > ? ? ? ?Mulliken charge: ? ? ? ?258 ? ? C ? ? ? 4.000000e+00 ? ?2.753187e-05 > ? ? ? ?Mulliken charge: ? ? ? ?259 ? ? C ? ? ? 4.000000e+00 ? ?-1.013287e-03 > ? ? ? ?Mulliken charge: ? ? ? ?260 ? ? C ? ? ? 4.000000e+00 ? ?3.061276e-04 > ? ? ? ?Mulliken charge: ? ? ? ?261 ? ? C ? ? ? 4.000000e+00 ? ?-1.435056e-03 > ? ? ? ?Mulliken charge: ? ? ? ?262 ? ? C ? ? ? 4.000000e+00 ? ?2.383270e-04 > ? ? ? ?Mulliken charge: ? ? ? ?263 ? ? C ? ? ? 4.000000e+00 ? ?-1.704507e-03 > ? ? ? ?Mulliken charge: ? ? ? ?264 ? ? C ? ? ? 4.000000e+00 ? ?7.257284e-04 > ? ? ? ?Mulliken charge: ? ? ? ?265 ? ? C ? ? ? 4.000000e+00 ? ?-1.652065e-03 > ? ? ? ?Mulliken charge: ? ? ? ?266 ? ? C ? ? ? 4.000000e+00 ? ?1.390835e-03 > ? ? ? ?Mulliken charge: ? ? ? ?267 ? ? C ? ? ? 4.000000e+00 ? ?-1.939992e-03 > ? ? ? ?Mulliken charge: ? ? ? ?268 ? ? C ? ? ? 4.000000e+00 ? ?8.246693e-04 > ? ? ? ?Mulliken charge: ? ? ? ?269 ? ? C ? ? ? 4.000000e+00 ? ?-2.875239e-03 > ? ? ? ?Mulliken charge: ? ? ? ?270 ? ? C ? ? ? 4.000000e+00 ? ?8.618635e-04 > ? ? ? ?Mulliken charge: ? ? ? ?271 ? ? C ? ? ? 4.000000e+00 ? ?-3.519439e-03 > ? ? ? ?Mulliken charge: ? ? ? ?272 ? ? C ? ? ? 4.000000e+00 ? ?2.170657e-03 > ? ? ? ?Mulliken charge: ? ? ? ?273 ? ? C ? ? ? 4.000000e+00 ? ?-3.764264e-03 > ? ? ? ?Mulliken charge: ? ? ? ?274 ? ? C ? ? ? 4.000000e+00 ? ?3.769028e-04 > ? ? ? ?Mulliken charge: ? ? ? ?275 ? ? C ? ? ? 4.000000e+00 ? ?-2.791516e-03 > ? ? ? ?Mulliken charge: ? ? ? ?276 ? ? C ? ? ? 4.000000e+00 ? ?3.123626e-03 > ? ? ? ?Mulliken charge: ? ? ? ?277 ? ? C ? ? ? 4.000000e+00 ? ?-1.424266e-02 > ? ? ? ?Mulliken charge: ? ? ? ?278 ? ? C ? ? ? 4.000000e+00 ? ?-5.503365e-03 > ? ? ? ?Mulliken charge: ? ? ? ?279 ? ? C ? ? ? 4.000000e+00 ? ?-9.365567e-02 > ? ? ? ?Mulliken charge: ? ? ? ?280 ? ? C ? ? ? 4.000000e+00 ? ?-1.964420e-03 > ? ? ? ?Mulliken charge: ? ? ? ?281 ? ? C ? ? ? 4.000000e+00 ? ?-7.378328e-05 > ? ? ? ?Mulliken charge: ? ? ? ?282 ? ? C ? ? ? 4.000000e+00 ? ?-1.991796e-03 > ? ? ? ?Mulliken charge: ? ? ? ?283 ? ? C ? ? ? 4.000000e+00 ? ?5.784031e-04 > ? ? ? ?Mulliken charge: ? ? ? ?284 ? ? C ? ? ? 4.000000e+00 ? ?-1.500624e-03 > ? ? ? ?Mulliken charge: ? ? ? ?285 ? ? C ? ? ? 4.000000e+00 ? ?1.164673e-03 > ? ? ? ?Mulliken charge: ? ? ? ?286 ? ? C ? ? ? 4.000000e+00 ? ?-1.899860e-03 > ? ? ? ?Mulliken charge: ? ? ? ?287 ? ? C ? ? ? 4.000000e+00 ? ?5.966686e-04 > ? ? ? ?Mulliken charge: ? ? ? ?288 ? ? C ? ? ? 4.000000e+00 ? ?-2.752382e-03 > ? ? ? ?Mulliken charge: ? ? ? ?289 ? ? C ? ? ? 4.000000e+00 ? ?1.024819e-03 > ? ? ? ?Mulliken charge: ? ? ? ?290 ? ? C ? ? ? 4.000000e+00 ? ?-2.954990e-03 > ? ? ? ?Mulliken charge: ? ? ? ?291 ? ? C ? ? ? 4.000000e+00 ? ?2.688062e-03 > ? ? ? ?Mulliken charge: ? ? ? ?292 ? ? C ? ? ? 4.000000e+00 ? ?-2.588502e-03 > ? ? ? ?Mulliken charge: ? ? ? ?293 ? ? C ? ? ? 4.000000e+00 ? ?1.789925e-03 > ? ? ? ?Mulliken charge: ? ? ? ?294 ? ? C ? ? ? 4.000000e+00 ? ?-4.643997e-03 > ? ? ? ?Mulliken charge: ? ? ? ?295 ? ? C ? ? ? 4.000000e+00 ? ?4.641543e-03 > ? ? ? ?Mulliken charge: ? ? ? ?296 ? ? C ? ? ? 4.000000e+00 ? ?-5.048784e-03 > ? ? ? ?Mulliken charge: ? ? ? ?297 ? ? C ? ? ? 4.000000e+00 ? ?-8.154636e-03 > ? ? ? ?Mulliken charge: ? ? ? ?298 ? ? C ? ? ? 4.000000e+00 ? ?-1.314461e-02 > ? ? ? ?Mulliken charge: ? ? ? ?299 ? ? C ? ? ? 4.000000e+00 ? ?-8.347491e-02 > ? ? ? ?Mulliken charge: ? ? ? ?300 ? ? C ? ? ? 4.000000e+00 ? ?2.673810e-03 > ? ? ? ?Mulliken charge: ? ? ? ?301 ? ? C ? ? ? 4.000000e+00 ? ?-2.686076e-03 > ? ? ? ?Mulliken charge: ? ? ? ?302 ? ? C ? ? ? 4.000000e+00 ? ?-9.410762e-05 > ? ? ? ?Mulliken charge: ? ? ? ?303 ? ? C ? ? ? 4.000000e+00 ? ?-2.430101e-03 > ? ? ? ?Mulliken charge: ? ? ? ?304 ? ? C ? ? ? 4.000000e+00 ? ?1.013345e-04 > ? ? ? ?Mulliken charge: ? ? ? ?305 ? ? C ? ? ? 4.000000e+00 ? ?-2.700099e-03 > ? ? ? ?Mulliken charge: ? ? ? ?306 ? ? C ? ? ? 4.000000e+00 ? ?1.101217e-03 > ? ? ? ?Mulliken charge: ? ? ? ?307 ? ? C ? ? ? 4.000000e+00 ? ?-2.580842e-03 > ? ? ? ?Mulliken charge: ? ? ? ?308 ? ? C ? ? ? 4.000000e+00 ? ?2.520466e-03 > ? ? ? ?Mulliken charge: ? ? ? ?309 ? ? C ? ? ? 4.000000e+00 ? ?-2.344373e-03 > ? ? ? ?Mulliken charge: ? ? ? ?310 ? ? C ? ? ? 4.000000e+00 ? ?1.119107e-03 > ? ? ? ?Mulliken charge: ? ? ? ?311 ? ? C ? ? ? 4.000000e+00 ? ?-3.742062e-03 > ? ? ? ?Mulliken charge: ? ? ? ?312 ? ? C ? ? ? 4.000000e+00 ? ?7.137751e-04 > ? ? ? ?Mulliken charge: ? ? ? ?313 ? ? C ? ? ? 4.000000e+00 ? ?-2.170876e-03 > ? ? ? ?Mulliken charge: ? ? ? ?314 ? ? C ? ? ? 4.000000e+00 ? ?1.468049e-03 > ? ? ? ?Mulliken charge: ? ? ? ?315 ? ? C ? ? ? 4.000000e+00 ? ?-1.356881e-02 > ? ? ? ?Mulliken charge: ? ? ? ?316 ? ? C ? ? ? 4.000000e+00 ? ?-4.802667e-03 > ? ? ? ?Mulliken charge: ? ? ? ?317 ? ? C ? ? ? 4.000000e+00 ? ?-9.078630e-02 > ? ? ? ?Mulliken charge: ? ? ? ?318 ? ? C ? ? ? 4.000000e+00 ? ?2.639987e-03 > ? ? ? ?Mulliken charge: ? ? ? ?319 ? ? C ? ? ? 4.000000e+00 ? ?-4.238898e-03 > ? ? ? ?Mulliken charge: ? ? ? ?320 ? ? C ? ? ? 4.000000e+00 ? ?5.702100e-04 > ? ? ? ?Mulliken charge: ? ? ? ?321 ? ? C ? ? ? 4.000000e+00 ? ?-2.900753e-03 > ? ? ? ?Mulliken charge: ? ? ? ?322 ? ? C ? ? ? 4.000000e+00 ? ?1.950250e-03 > ? ? ? ?Mulliken charge: ? ? ? ?323 ? ? C ? ? ? 4.000000e+00 ? ?-2.323724e-03 > ? ? ? ?Mulliken charge: ? ? ? ?324 ? ? C ? ? ? 4.000000e+00 ? ?6.282634e-04 > ? ? ? ?Mulliken charge: ? ? ? ?325 ? ? C ? ? ? 4.000000e+00 ? ?-3.740329e-03 > ? ? ? ?Mulliken charge: ? ? ? ?326 ? ? C ? ? ? 4.000000e+00 ? ?8.987190e-04 > ? ? ? ?Mulliken charge: ? ? ? ?327 ? ? C ? ? ? 4.000000e+00 ? ?-4.054229e-03 > ? ? ? ?Mulliken charge: ? ? ? ?328 ? ? C ? ? ? 4.000000e+00 ? ?4.596508e-03 > ? ? ? ?Mulliken charge: ? ? ? ?329 ? ? C ? ? ? 4.000000e+00 ? ?-4.749068e-03 > ? ? ? ?Mulliken charge: ? ? ? ?330 ? ? C ? ? ? 4.000000e+00 ? ?-8.059961e-03 > ? ? ? ?Mulliken charge: ? ? ? ?331 ? ? C ? ? ? 4.000000e+00 ? ?-1.247514e-02 > ? ? ? ?Mulliken charge: ? ? ? ?332 ? ? C ? ? ? 4.000000e+00 ? ?-8.491644e-02 > ? ? ? ?Mulliken charge: ? ? ? ?333 ? ? C ? ? ? 4.000000e+00 ? ?4.701457e-03 > ? ? ? ?Mulliken charge: ? ? ? ?334 ? ? C ? ? ? 4.000000e+00 ? ?-3.043250e-03 > ? ? ? ?Mulliken charge: ? ? ? ?335 ? ? C ? ? ? 4.000000e+00 ? ?-3.792237e-04 > ? ? ? ?Mulliken charge: ? ? ? ?336 ? ? C ? ? ? 4.000000e+00 ? ?-4.532486e-03 > ? ? ? ?Mulliken charge: ? ? ? ?337 ? ? C ? ? ? 4.000000e+00 ? ?1.433543e-03 > ? ? ? ?Mulliken charge: ? ? ? ?338 ? ? C ? ? ? 4.000000e+00 ? ?-3.810050e-03 > ? ? ? ?Mulliken charge: ? ? ? ?339 ? ? C ? ? ? 4.000000e+00 ? ?4.673251e-03 > ? ? ? ?Mulliken charge: ? ? ? ?340 ? ? C ? ? ? 4.000000e+00 ? ?-1.814634e-03 > ? ? ? ?Mulliken charge: ? ? ? ?341 ? ? C ? ? ? 4.000000e+00 ? ?4.444114e-04 > ? ? ? ?Mulliken charge: ? ? ? ?342 ? ? C ? ? ? 4.000000e+00 ? ?-1.313341e-02 > ? ? ? ?Mulliken charge: ? ? ? ?343 ? ? C ? ? ? 4.000000e+00 ? ?-5.190290e-03 > ? ? ? ?Mulliken charge: ? ? ? ?344 ? ? C ? ? ? 4.000000e+00 ? ?-9.059999e-02 > ? ? ? ?Mulliken charge: ? ? ? ?345 ? ? C ? ? ? 4.000000e+00 ? ?6.609203e-04 > ? ? ? ?Mulliken charge: ? ? ? ?346 ? ? C ? ? ? 4.000000e+00 ? ?-6.761696e-03 > ? ? ? ?Mulliken charge: ? ? ? ?347 ? ? C ? ? ? 4.000000e+00 ? ?3.789528e-03 > ? ? ? ?Mulliken charge: ? ? ? ?348 ? ? C ? ? ? 4.000000e+00 ? ?-2.492418e-03 > ? ? ? ?Mulliken charge: ? ? ? ?349 ? ? C ? ? ? 4.000000e+00 ? ?1.664736e-04 > ? ? ? ?Mulliken charge: ? ? ? ?350 ? ? C ? ? ? 4.000000e+00 ? ?-5.080194e-03 > ? ? ? ?Mulliken charge: ? ? ? ?351 ? ? C ? ? ? 4.000000e+00 ? ?-7.600459e-03 > ? ? ? ?Mulliken charge: ? ? ? ?352 ? ? C ? ? ? 4.000000e+00 ? ?-1.298186e-02 > ? ? ? ?Mulliken charge: ? ? ? ?353 ? ? C ? ? ? 4.000000e+00 ? ?-8.499551e-02 > ? ? ? ?Mulliken charge: ? ? ? ?354 ? ? C ? ? ? 4.000000e+00 ? ?-8.174509e-04 > ? ? ? ?Mulliken charge: ? ? ? ?355 ? ? C ? ? ? 4.000000e+00 ? ?-7.282438e-03 > ? ? ? ?Mulliken charge: ? ? ? ?356 ? ? C ? ? ? 4.000000e+00 ? ?-6.231797e-03 > ? ? ? ?Mulliken charge: ? ? ? ?357 ? ? C ? ? ? 4.000000e+00 ? ?-1.358537e-02 > ? ? ? ?Mulliken charge: ? ? ? ?358 ? ? C ? ? ? 4.000000e+00 ? ?-5.008266e-03 > ? ? ? ?Mulliken charge: ? ? ? ?359 ? ? C ? ? ? 4.000000e+00 ? ?-9.073288e-02 > ? ? ? ?Mulliken charge: ? ? ? ?360 ? ? C ? ? ? 4.000000e+00 ? ?-2.756979e-03 > ? ? ? ?Mulliken charge: ? ? ? ?361 ? ? C ? ? ? 4.000000e+00 ? ?-9.216271e-02 > ? ? ? ?Mulliken charge: ? ? ? ?362 ? ? C ? ? ? 4.000000e+00 ? ?-1.453133e-02 > ? ? ? ?Mulliken charge: ? ? ? ?363 ? ? C ? ? ? 4.000000e+00 ? ?-8.507865e-02 > ? ? ? ?Mulliken charge: ? ? ? ?364 ? ? C ? ? ? 4.000000e+00 ? ?-8.057622e-02 > ? ? ? ?Mulliken charge: ? ? ? ?365 ? ? C ? ? ? 4.000000e+00 ? ?-8.030333e-02 > ? ? ? ?Mulliken charge: ? ? ? ?366 ? ? H ? ? ? 1.000000e+00 ? ?1.150960e-01 > ? ? ? ?Mulliken charge: ? ? ? ?367 ? ? H ? ? ? 1.000000e+00 ? ?1.156842e-01 > ? ? ? ?Mulliken charge: ? ? ? ?368 ? ? H ? ? ? 1.000000e+00 ? ?1.151492e-01 > ? ? ? ?Mulliken charge: ? ? ? ?369 ? ? H ? ? ? 1.000000e+00 ? ?1.154565e-01 > ? ? ? ?Mulliken charge: ? ? ? ?370 ? ? H ? ? ? 1.000000e+00 ? ?1.149853e-01 > ? ? ? ?Mulliken charge: ? ? ? ?371 ? ? H ? ? ? 1.000000e+00 ? ?1.152400e-01 > ? ? ? ?Mulliken charge: ? ? ? ?372 ? ? H ? ? ? 1.000000e+00 ? ?1.148152e-01 > ? ? ? ?Mulliken charge: ? ? ? ?373 ? ? H ? ? ? 1.000000e+00 ? ?1.155990e-01 > ? ? ? ?Mulliken charge: ? ? ? ?374 ? ? H ? ? ? 1.000000e+00 ? ?1.148636e-01 > ? ? ? ?Mulliken charge: ? ? ? ?375 ? ? H ? ? ? 1.000000e+00 ? ?1.158986e-01 > ? ? ? ?Mulliken charge: ? ? ? ?376 ? ? H ? ? ? 1.000000e+00 ? ?1.159762e-01 > ? ? ? ?Mulliken charge: ? ? ? ?377 ? ? H ? ? ? 1.000000e+00 ? ?1.155317e-01 > ? ? ? ?Mulliken charge: ? ? ? ?378 ? ? H ? ? ? 1.000000e+00 ? ?1.148819e-01 > ? ? ? ?Mulliken charge: ? ? ? ?379 ? ? H ? ? ? 1.000000e+00 ? ?1.152294e-01 > ? ? ? ?Mulliken charge: ? ? ? ?380 ? ? H ? ? ? 1.000000e+00 ? ?1.147543e-01 > ? ? ? ?Mulliken charge: ? ? ? ?381 ? ? H ? ? ? 1.000000e+00 ? ?1.154960e-01 > ? ? ? ?Mulliken charge: ? ? ? ?382 ? ? H ? ? ? 1.000000e+00 ? ?1.149361e-01 > ? ? ? ?Mulliken charge: ? ? ? ?383 ? ? H ? ? ? 1.000000e+00 ? ?1.157201e-01 > ? ? ? ?Mulliken charge: ? ? ? ?384 ? ? H ? ? ? 1.000000e+00 ? ?1.150658e-01 > ? ? ? ?Mulliken charge: ? ? ? ?385 ? ? H ? ? ? 1.000000e+00 ? ?1.151661e-01 > ? ? ? ?Mulliken charge: ? ? ? ?386 ? ? H ? ? ? 1.000000e+00 ? ?1.134786e-01 > ? ? ? ?Mulliken charge: ? ? ? ?387 ? ? H ? ? ? 1.000000e+00 ? ?1.135137e-01 > ? ? ? ?Mulliken charge: ? ? ? ?388 ? ? C ? ? ? 4.000000e+00 ? ?-1.990834e-01 > ? ? ? ?Mulliken charge: ? ? ? ?389 ? ? C ? ? ? 4.000000e+00 ? ?-1.174468e-01 > ? ? ? ?Mulliken charge: ? ? ? ?390 ? ? C ? ? ? 4.000000e+00 ? ?-1.150313e-01 > ? ? ? ?Mulliken charge: ? ? ? ?391 ? ? C ? ? ? 4.000000e+00 ? ?-2.037877e-01 > ? ? ? ?Mulliken charge: ? ? ? ?392 ? ? S ? ? ? 6.000000e+00 ? ?3.614451e-01 > ? ? ? ?Mulliken charge: ? ? ? ?393 ? ? H ? ? ? 1.000000e+00 ? ?1.362803e-01 > ? ? ? ?Mulliken charge: ? ? ? ?394 ? ? H ? ? ? 1.000000e+00 ? ?1.369973e-01 > ? ? ? ?Mulliken charge: ? ? ? ?395 ? ? C ? ? ? 4.000000e+00 ? ?-3.171074e-01 > ? ? ? ?Mulliken charge: ? ? ? ?396 ? ? C ? ? ? 4.000000e+00 ? ?-1.186019e-01 > ? ? ? ?Mulliken charge: ? ? ? ?397 ? ? C ? ? ? 4.000000e+00 ? ?-1.206179e-01 > ? ? ? ?Mulliken charge: ? ? ? ?398 ? ? C ? ? ? 4.000000e+00 ? ?-2.099212e-01 > ? ? ? ?Mulliken charge: ? ? ? ?399 ? ? S ? ? ? 6.000000e+00 ? ?3.575769e-01 > ? ? ? ?Mulliken charge: ? ? ? ?400 ? ? H ? ? ? 1.000000e+00 ? ?1.507659e-01 > ? ? ? ?Mulliken charge: ? ? ? ?401 ? ? H ? ? ? 1.000000e+00 ? ?1.282506e-01 > ? ? ? ?Mulliken charge: ? ? ? ?402 ? ? H ? ? ? 1.000000e+00 ? ?1.355533e-01 > ? ? ? ?Mulliken charge: ? ? ? ?403 ? ? C ? ? ? 4.000000e+00 ? ?-2.017425e-01 > ? ? ? ?Mulliken charge: ? ? ? ?404 ? ? C ? ? ? 4.000000e+00 ? ?-1.155490e-01 > ? ? ? ?Mulliken charge: ? ? ? ?405 ? ? C ? ? ? 4.000000e+00 ? ?-1.163341e-01 > ? ? ? ?Mulliken charge: ? ? ? ?406 ? ? C ? ? ? 4.000000e+00 ? ?-2.016192e-01 > ? ? ? ?Mulliken charge: ? ? ? ?407 ? ? S ? ? ? 6.000000e+00 ? ?3.614259e-01 > ? ? ? ?Mulliken charge: ? ? ? ?408 ? ? H ? ? ? 1.000000e+00 ? ?1.361675e-01 > ? ? ? ?Mulliken charge: ? ? ? ?409 ? ? H ? ? ? 1.000000e+00 ? ?1.372811e-01 > ? ? ? ?Mulliken charge: ? ? ? ?410 ? ? C ? ? ? 4.000000e+00 ? ?-1.948039e-01 > ? ? ? ?Mulliken charge: ? ? ? ?411 ? ? C ? ? ? 4.000000e+00 ? ?-1.204366e-01 > ? ? ? ?Mulliken charge: ? ? ? ?412 ? ? C ? ? ? 4.000000e+00 ? ?-1.130276e-01 > ? ? ? ?Mulliken charge: ? ? ? ?413 ? ? C ? ? ? 4.000000e+00 ? ?-2.070472e-01 > ? ? ? ?Mulliken charge: ? ? ? ?414 ? ? S ? ? ? 6.000000e+00 ? ?3.596687e-01 > ? ? ? ?Mulliken charge: ? ? ? ?415 ? ? H ? ? ? 1.000000e+00 ? ?1.376729e-01 > ? ? ? ?Mulliken charge: ? ? ? ?416 ? ? H ? ? ? 1.000000e+00 ? ?1.354336e-01 > ? ? ? ?Mulliken charge: ? ? ? ?417 ? ? C ? ? ? 4.000000e+00 ? ?-1.999202e-01 > ? ? ? ?Mulliken charge: ? ? ? ?418 ? ? C ? ? ? 4.000000e+00 ? ?-1.173484e-01 > ? ? ? ?Mulliken charge: ? ? ? ?419 ? ? C ? ? ? 4.000000e+00 ? ?-1.147308e-01 > ? ? ? ?Mulliken charge: ? ? ? ?420 ? ? C ? ? ? 4.000000e+00 ? ?-2.029486e-01 > ? ? ? ?Mulliken charge: ? ? ? ?421 ? ? S ? ? ? 6.000000e+00 ? ?3.609817e-01 > ? ? ? ?Mulliken charge: ? ? ? ?422 ? ? H ? ? ? 1.000000e+00 ? ?1.375045e-01 > ? ? ? ?Mulliken charge: ? ? ? ?423 ? ? H ? ? ? 1.000000e+00 ? ?1.360443e-01 > ? ? ? ?Mulliken charge: ? ? ? ?424 ? ? C ? ? ? 4.000000e+00 ? ?-2.015415e-01 > ? ? ? ?Mulliken charge: ? ? ? ?425 ? ? C ? ? ? 4.000000e+00 ? ?-1.163611e-01 > ? ? ? ?Mulliken charge: ? ? ? ?426 ? ? C ? ? ? 4.000000e+00 ? ?-1.156756e-01 > ? ? ? ?Mulliken charge: ? ? ? ?427 ? ? C ? ? ? 4.000000e+00 ? ?-2.018247e-01 > ? ? ? ?Mulliken charge: ? ? ? ?428 ? ? S ? ? ? 6.000000e+00 ? ?3.619635e-01 > ? ? ? ?Mulliken charge: ? ? ? ?429 ? ? H ? ? ? 1.000000e+00 ? ?1.372785e-01 > ? ? ? ?Mulliken charge: ? ? ? ?430 ? ? H ? ? ? 1.000000e+00 ? ?1.362637e-01 > ? ? ? ?Mulliken charge: ? ? ? ?431 ? ? S ? ? ? 6.000000e+00 ? ?3.565472e-01 > ? ? ? ?Mulliken charge: ? ? ? ?432 ? ? C ? ? ? 4.000000e+00 ? ?-3.172527e-01 > ? ? ? ?Mulliken charge: ? ? ? ?433 ? ? C ? ? ? 4.000000e+00 ? ?-1.185307e-01 > ? ? ? ?Mulliken charge: ? ? ? ?434 ? ? C ? ? ? 4.000000e+00 ? ?-2.095881e-01 > ? ? ? ?Mulliken charge: ? ? ? ?435 ? ? C ? ? ? 4.000000e+00 ? ?-1.200632e-01 > ? ? ? ?Mulliken charge: ? ? ? ?436 ? ? C ? ? ? 4.000000e+00 ? ?-1.207369e-01 > ? ? ? ?Mulliken charge: ? ? ? ?437 ? ? C ? ? ? 4.000000e+00 ? ?-1.950336e-01 > ? ? ? ?Mulliken charge: ? ? ? ?438 ? ? C ? ? ? 4.000000e+00 ? ?-1.134473e-01 > ? ? ? ?Mulliken charge: ? ? ? ?439 ? ? H ? ? ? 1.000000e+00 ? ?1.377309e-01 > ? ? ? ?Mulliken charge: ? ? ? ?440 ? ? H ? ? ? 1.000000e+00 ? ?1.283728e-01 > ? ? ? ?Mulliken charge: ? ? ? ?441 ? ? S ? ? ? 6.000000e+00 ? ?3.593326e-01 > ? ? ? ?Mulliken charge: ? ? ? ?442 ? ? C ? ? ? 4.000000e+00 ? ?-2.063086e-01 > ? ? ? ?Mulliken charge: ? ? ? ?443 ? ? H ? ? ? 1.000000e+00 ? ?1.354861e-01 > ? ? ? ?Mulliken charge: ? ? ? ?444 ? ? H ? ? ? 1.000000e+00 ? ?1.357967e-01 > ? ? ? ?Mulliken charge: ? ? ? ?445 ? ? S ? ? ? 6.000000e+00 ? ?3.616687e-01 > ? ? ? ?Mulliken charge: ? ? ? ?446 ? ? C ? ? ? 4.000000e+00 ? ?-1.996059e-01 > ? ? ? ?Mulliken charge: ? ? ? ?447 ? ? C ? ? ? 4.000000e+00 ? ?-1.172893e-01 > ? ? ? ?Mulliken charge: ? ? ? ?448 ? ? C ? ? ? 4.000000e+00 ? ?-2.034529e-01 > ? ? ? ?Mulliken charge: ? ? ? ?449 ? ? C ? ? ? 4.000000e+00 ? ?-1.173003e-01 > ? ? ? ?Mulliken charge: ? ? ? ?450 ? ? C ? ? ? 4.000000e+00 ? ?-1.155855e-01 > ? ? ? ?Mulliken charge: ? ? ? ?451 ? ? C ? ? ? 4.000000e+00 ? ?-2.000628e-01 > ? ? ? ?Mulliken charge: ? ? ? ?452 ? ? C ? ? ? 4.000000e+00 ? ?-1.147888e-01 > ? ? ? ?Mulliken charge: ? ? ? ?453 ? ? H ? ? ? 1.000000e+00 ? ?1.373556e-01 > ? ? ? ?Mulliken charge: ? ? ? ?454 ? ? H ? ? ? 1.000000e+00 ? ?1.363433e-01 > ? ? ? ?Mulliken charge: ? ? ? ?455 ? ? S ? ? ? 6.000000e+00 ? ?3.616758e-01 > ? ? ? ?Mulliken charge: ? ? ? ?456 ? ? C ? ? ? 4.000000e+00 ? ?-2.032157e-01 > ? ? ? ?Mulliken charge: ? ? ? ?457 ? ? H ? ? ? 1.000000e+00 ? ?1.361124e-01 > ? ? ? ?Mulliken charge: ? ? ? ?458 ? ? H ? ? ? 1.000000e+00 ? ?1.370074e-01 > ? ? ? ?Mulliken charge: ? ? ? ?459 ? ? H ? ? ? 1.000000e+00 ? ?1.509865e-01 > > > ? ? ? ?====== Optimization Logs ====== > ? ? ? ?Energy difference: ?-8.715558e-03 [a.u.] > ? ? ? ?Max gradient: ?1.286959e-02 [a.u.] > ? ? ? ?Rms gradient: ?2.575516e-03 [a.u.] > > > > ========== ?START: Conjugate gradient step 5 > > Error in wrappers::Lapack::Dsysv: info != 0 > info=2 > > ? ? ? ?Summary for memory usage: > ? ? ? ? ? ? ? ?Max Heap: 900.195696[MB]. > ? ? ? ? ? ? ? ?Current Heap(Leaked): 0.000000[MB]. > > > ? ? >>>>> ?The MolDS finished abnormally.............. ?<<<<< > ? ? >>>>> ?CPU time: 31478.2[s]. ?<<<<< > ? ? >>>>> ?Elapsed time: 7031[s]. ?<<<<< > ? ? >>>>> ?Elapsed time(OMP): 7031.55[s]. ?<<<<< > ? ? >>>>> ?See you. ?<<<<< > > > _______________________________________________ > MolDS-dev mailing list > MolDS-dev ＠ lists.sourceforge.jp > http://lists.sourceforge.jp/mailman/listinfo/molds-dev From mikiya.fujii ＠ gmail.com Tue Jun 12 11:39:06 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Tue, 12 Jun 2012 11:39:06 +0900 Subject: [Molds-dev] Update rev. 734 or later for OPTIMIZATION and MD with MNDO series (MNDO, AM1, AM1D, PM3, PM3D, and PDDG/PM3) Message-ID: Dear developers, Update to the rev. 734 or later for OPTIMIZATION and MD because I made the module that calculates forces be faster extremely. On my environment (icpc and mkl with -O2), rev. 734 is 4 times faster than rev. 733. See also the ticket (##28699) for detail benchmarks. http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28699#preview Mikiya From noreply ＠ sourceforge.jp Thu Jun 14 10:46:02 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 14 Jun 2012 10:46:02 +0900 Subject: [Molds-dev] [molds] #28703: Use std::endl in PrintController::OutputLog Message-ID: <1339638362.011433.21623.nullmailer@sourceforge.jp> #28703: Use std::endl in PrintController::OutputLog Open Date: 2012-06-12 20:17 Last Update: 2012-06-14 10:46 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-14 10:46 Update by: ktns * Ticket Close date set to 2012-06-14 10:46 * 状況 Update from オープン to 完了. Comment: Fixed at rev. 736. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: 受領 --------------------------------------------------------------------- Ticket details: Current implementation of !PrintController::!OutputLog prevents a log from being output line-by-line, rather than being dumped now and again. Using std::endl instead of "\n" may resolve this issue. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 From noreply ＠ sourceforge.jp Thu Jun 14 10:46:23 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 14 Jun 2012 10:46:23 +0900 Subject: [Molds-dev] [molds] #28703: Use std::endl in PrintController::OutputLog Message-ID: <1339638383.289610.22938.nullmailer@sourceforge.jp> #28703: Use std::endl in PrintController::OutputLog Open Date: 2012-06-12 20:17 Last Update: 2012-06-14 10:46 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-14 10:46 Update by: ktns * 解決法 Update from 受領 to 修正済み. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Current implementation of !PrintController::!OutputLog prevents a log from being output line-by-line, rather than being dumped now and again. Using std::endl instead of "\n" may resolve this issue. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 From noreply ＠ sourceforge.jp Sat Jun 16 22:01:41 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 16 Jun 2012 22:01:41 +0900 Subject: [Molds-dev] [molds] #28764: BFGS optimizer Message-ID: <1339851701.321692.31670.nullmailer@sourceforge.jp> #28764: BFGS optimizer Open Date: 2012-06-16 22:01 Last Update: 2012-06-16 22:01 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28764 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-16 22:01 Update by: ktns * New Ticket "BFGS optimizer" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Optimizer class using BFGS method -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28764 From noreply ＠ sourceforge.jp Mon Jun 18 10:58:27 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 18 Jun 2012 10:58:27 +0900 Subject: [Molds-dev] [molds] #28772: typo: "loop" is correct. "roop" is not correct. Message-ID: <1339984707.060315.13312.nullmailer@sourceforge.jp> #28772: typo: "loop" is correct. "roop" is not correct. Open Date: 2012-06-18 10:58 Last Update: 2012-06-18 10:58 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-18 10:58 Update by: mikiya_fujii * New Ticket "typo: "loop" is correct. "roop" is not correct." created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: バグ Status: オープン Priority: 1 - 最低 MileStone: (未割り当て) Component: (未割り当て) Severity: 1 - 最低 Resolution: なし --------------------------------------------------------------------- Ticket details: typo: "loop" is correct. "roop" is not correct. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28772 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28772 From noreply ＠ sourceforge.jp Mon Jun 18 11:28:22 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 18 Jun 2012 11:28:22 +0900 Subject: [Molds-dev] [molds] #28773: "explicit" should be added to single argument constructors Message-ID: <1339986502.377622.21698.nullmailer@sourceforge.jp> #28773: "explicit" should be added to single argument constructors Open Date: 2012-06-18 11:28 Last Update: 2012-06-18 11:28 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28773 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28773 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-18 11:28 Update by: mikiya_fujii * New Ticket ""explicit" should be added to single argument constructors" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: オープン Priority: 2 MileStone: ver0.2 Component: (未割り当て) Severity: 2 Resolution: なし --------------------------------------------------------------------- Ticket details: "explicit" should be added to single argument constructors so as to prevent implicit transformations. Following classes should be modified: EularAngle, MolDSException, Molecule, and RealSphericalHarmonicsIndex. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28773 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28773 From noreply ＠ sourceforge.jp Mon Jun 18 15:43:43 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 18 Jun 2012 15:43:43 +0900 Subject: [Molds-dev] [molds] #28773: "explicit" should be added to single argument constructors Message-ID: <1340001823.964467.6980.nullmailer@sourceforge.jp> #28773: "explicit" should be added to single argument constructors Open Date: 2012-06-18 11:28 Last Update: 2012-06-18 15:43 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28773 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28773 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-18 15:43 Update by: mikiya_fujii * Ticket Close date set to 2012-06-18 15:43 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: Fixed at Rev. 738. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: 完了 Priority: 2 MileStone: ver0.2 Component: (未割り当て) Severity: 2 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: "explicit" should be added to single argument constructors so as to prevent implicit transformations. Following classes should be modified: EularAngle, MolDSException, Molecule, and RealSphericalHarmonicsIndex. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28773 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28773 From noreply ＠ sourceforge.jp Mon Jun 18 15:53:53 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 18 Jun 2012 15:53:53 +0900 Subject: [Molds-dev] [molds] #28774: Lowdin population analysis Message-ID: <1340002433.897877.4516.nullmailer@sourceforge.jp> #28774: Lowdin population analysis Open Date: 2012-06-18 15:53 Last Update: 2012-06-18 15:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28774 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28774 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-18 15:53 Update by: mikiya_fujii * New Ticket "Lowdin population analysis" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Besides, Mulliken population analysis, Lowdin population analysis is also required. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28774 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28774 From noreply ＠ sourceforge.jp Mon Jun 18 18:57:34 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 18 Jun 2012 18:57:34 +0900 Subject: [Molds-dev] [molds] #28775: Refactor Optimizer::LineSearch Message-ID: <1340013454.753748.16155.nullmailer@sourceforge.jp> #28775: Refactor Optimizer::LineSearch Open Date: 2012-06-18 18:57 Last Update: 2012-06-18 18:57 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-18 18:57 Update by: ktns * New Ticket "Refactor Optimizer::LineSearch" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Separate line search routine from global minimum search routine. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 From noreply ＠ sourceforge.jp Mon Jun 18 22:59:37 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Mon, 18 Jun 2012 22:59:37 +0900 Subject: [Molds-dev] [molds] #28775: Refactor Optimizer::LineSearch Message-ID: <1340027977.475242.11277.nullmailer@sourceforge.jp> #28775: Refactor Optimizer::LineSearch Open Date: 2012-06-18 18:57 Last Update: 2012-06-18 22:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-18 22:59 Update by: ktns * 解決法 Update from なし to 受領. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 受領 --------------------------------------------------------------------- Ticket details: Separate line search routine from global minimum search routine. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 From noreply ＠ sourceforge.jp Tue Jun 19 10:39:11 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 10:39:11 +0900 Subject: [Molds-dev] [molds] #28781: throw in omp-region Message-ID: <1340069951.786836.4345.nullmailer@sourceforge.jp> #28781: throw in omp-region Open Date: 2012-06-19 10:39 Last Update: 2012-06-19 10:39 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28781 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28781 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 10:39 Update by: mikiya_fujii * New Ticket "throw in omp-region" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: There are "throw" at line 1736 and 1843 in ZindoS.cpp. These "throw" should not be inside the omp-region. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28781 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28781 From noreply ＠ sourceforge.jp Tue Jun 19 12:46:00 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 12:46:00 +0900 Subject: [Molds-dev] [molds] #28703: Use std::endl in PrintController::OutputLog Message-ID: <1340077560.610845.16830.nullmailer@sourceforge.jp> #28703: Use std::endl in PrintController::OutputLog Open Date: 2012-06-12 20:17 Last Update: 2012-06-19 12:46 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 12:46 Update by: ktns * 状況 Update from 完了 to オープン. * 解決法 Update from 修正済み to 受領. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: 受領 --------------------------------------------------------------------- Ticket details: Current implementation of !PrintController::!OutputLog prevents a log from being output line-by-line, rather than being dumped now and again. Using std::endl instead of "\n" may resolve this issue. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 From noreply ＠ sourceforge.jp Tue Jun 19 14:37:05 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 14:37:05 +0900 Subject: [Molds-dev] [molds] #28775: Refactor Optimizer::LineSearch Message-ID: <1340084225.260966.5713.nullmailer@sourceforge.jp> #28775: Refactor Optimizer::LineSearch Open Date: 2012-06-18 18:57 Last Update: 2012-06-19 14:37 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 14:37 Update by: ktns * Ticket Close date set to 2012-06-19 14:37 * 解決法 Update from 受領 to 修正済み. * 状況 Update from オープン to 完了. Comment: Fixed at rev. 743. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Separate line search routine from global minimum search routine. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 From noreply ＠ sourceforge.jp Tue Jun 19 17:52:20 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:52:20 +0900 Subject: [Molds-dev] =?iso-2022-jp?b?W21vbGRzXSAjMjg3ODU6IC1sYm9vc3RfcmFu?= =?iso-2022-jp?b?ZG9tIGlzIG5vdCBuZWVkZWQu?= Message-ID: <1340095940.830948.23687.nullmailer@sourceforge.jp> #28785: -lboost_random is not needed. Open Date: 2012-06-19 17:52 Last Update: 2012-06-19 17:52 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28785 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28785 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:52 Update by: mikiya_fujii * New Ticket "-lboost_random is not needed." created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: For compile, -lboost_random is not needed because boost::random is header only module. cf. http://www.boost.org/doc/libs/1_47_0/more/getting_started/windows.html#header-only-libraries -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28785 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28785 From noreply ＠ sourceforge.jp Tue Jun 19 17:52:51 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:52:51 +0900 Subject: [Molds-dev] [molds] #28786: opt to transition state Message-ID: <1340095971.275276.16081.nullmailer@sourceforge.jp> #28786: opt to transition state Open Date: 2012-06-19 17:52 Last Update: 2012-06-19 17:52 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28786 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28786 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:52 Update by: mikiya_fujii * New Ticket "opt to transition state" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: opt to transition state -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28786 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28786 From noreply ＠ sourceforge.jp Tue Jun 19 17:53:06 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:53:06 +0900 Subject: [Molds-dev] =?iso-2022-jp?b?W21vbGRzXSAjMjg3ODU6IC1sYm9vc3RfcmFu?= =?iso-2022-jp?b?ZG9tIGlzIG5vdCBuZWVkZWQu?= Message-ID: <1340095986.581464.23748.nullmailer@sourceforge.jp> #28785: -lboost_random is not needed. Open Date: 2012-06-19 17:52 Last Update: 2012-06-19 17:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28785 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28785 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:53 Update by: mikiya_fujii * マイルストーン Update from (未割り当て) to ver0.2. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: For compile, -lboost_random is not needed because boost::random is header only module. cf. http://www.boost.org/doc/libs/1_47_0/more/getting_started/windows.html#header-only-libraries -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28785 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28785 From noreply ＠ sourceforge.jp Tue Jun 19 17:55:57 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:55:57 +0900 Subject: [Molds-dev] [molds] #28787: FMO Message-ID: <1340096157.222736.17265.nullmailer@sourceforge.jp> #28787: FMO Open Date: 2012-06-19 17:55 Last Update: 2012-06-19 17:55 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28787 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28787 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:55 Update by: mikiya_fujii * New Ticket "FMO" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: FMO for molecular aggregates. Each fragment is calculated on a node, then each fragment communicates to neighbors with MPI so as to calculate MOs of the molecular aggregates. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28787 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28787 From noreply ＠ sourceforge.jp Tue Jun 19 17:57:00 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:57:00 +0900 Subject: [Molds-dev] [molds] #28788: Geometrical constrain in opt, MD, and MC. Message-ID: <1340096220.224952.25954.nullmailer@sourceforge.jp> #28788: Geometrical constrain in opt, MD, and MC. Open Date: 2012-06-19 17:57 Last Update: 2012-06-19 17:57 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28788 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28788 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:57 Update by: mikiya_fujii * New Ticket "Geometrical constrain in opt, MD, and MC." created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Geometrical constrain in opt, MD, and MC. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28788 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28788 From noreply ＠ sourceforge.jp Tue Jun 19 17:57:30 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:57:30 +0900 Subject: [Molds-dev] [molds] #28789: Semiempirical method (IVR) Message-ID: <1340096250.669994.17808.nullmailer@sourceforge.jp> #28789: Semiempirical method (IVR) Open Date: 2012-06-19 17:57 Last Update: 2012-06-19 17:57 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28789 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28789 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:57 Update by: mikiya_fujii * New Ticket "Semiempirical method (IVR)" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiempirical method (IVR) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28789 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28789 From noreply ＠ sourceforge.jp Tue Jun 19 17:58:02 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:58:02 +0900 Subject: [Molds-dev] [molds] #28789: Semiclassical method (IVR) Message-ID: <1340096282.471130.18800.nullmailer@sourceforge.jp> #28789: Semiclassical method (IVR) Open Date: 2012-06-19 17:57 Last Update: 2012-06-19 17:58 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28789 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28789 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:58 Update by: mikiya_fujii * Details Updated * Summary Updated --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical method (IVR) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28789 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28789 From noreply ＠ sourceforge.jp Tue Jun 19 17:58:32 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:58:32 +0900 Subject: [Molds-dev] [molds] #28790: Semiclassical method (Herman-Kluk) Message-ID: <1340096312.764720.18852.nullmailer@sourceforge.jp> #28790: Semiclassical method (Herman-Kluk) Open Date: 2012-06-19 17:58 Last Update: 2012-06-19 17:58 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28790 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28790 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:58 Update by: mikiya_fujii * New Ticket "Semiclassical method (Herman-Kluk)" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical method (Herman-Kluk) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28790 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28790 From noreply ＠ sourceforge.jp Tue Jun 19 17:58:50 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:58:50 +0900 Subject: [Molds-dev] [molds] #28791: Semiclassical method (NASCO) Message-ID: <1340096330.362804.18881.nullmailer@sourceforge.jp> #28791: Semiclassical method (NASCO) Open Date: 2012-06-19 17:58 Last Update: 2012-06-19 17:58 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28791 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28791 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:58 Update by: mikiya_fujii * New Ticket "Semiclassical method (NASCO)" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical method (NASCO) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28791 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28791 From noreply ＠ sourceforge.jp Tue Jun 19 17:59:07 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:59:07 +0900 Subject: [Molds-dev] [molds] #28792: Semiclassical method (NAHCO) Message-ID: <1340096347.096834.18906.nullmailer@sourceforge.jp> #28792: Semiclassical method (NAHCO) Open Date: 2012-06-19 17:59 Last Update: 2012-06-19 17:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28792 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28792 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:59 Update by: mikiya_fujii * New Ticket "Semiclassical method (NAHCO)" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Semiclassical method (NAHCO) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28792 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28792 From noreply ＠ sourceforge.jp Tue Jun 19 17:59:49 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 17:59:49 +0900 Subject: [Molds-dev] [molds] #28793: Constrained SCF Message-ID: <1340096389.928692.27108.nullmailer@sourceforge.jp> #28793: Constrained SCF Open Date: 2012-06-19 17:59 Last Update: 2012-06-19 17:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28793 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28793 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 17:59 Update by: mikiya_fujii * New Ticket "Constrained SCF" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Constrained SCF -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28793 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28793 From noreply ＠ sourceforge.jp Tue Jun 19 18:00:24 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 18:00:24 +0900 Subject: [Molds-dev] [molds] #28794: IRC Message-ID: <1340096424.274985.20492.nullmailer@sourceforge.jp> #28794: IRC Open Date: 2012-06-19 18:00 Last Update: 2012-06-19 18:00 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28794 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28794 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 18:00 Update by: mikiya_fujii * New Ticket "IRC" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: IRC -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28794 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28794 From noreply ＠ sourceforge.jp Tue Jun 19 19:17:28 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 19:17:28 +0900 Subject: [Molds-dev] [molds] #28795: Continuous allocation for 2 dimensional array Message-ID: <1340101048.846812.29879.nullmailer@sourceforge.jp> #28795: Continuous allocation for 2 dimensional array Open Date: 2012-06-19 19:17 Last Update: 2012-06-19 19:17 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28795 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28795 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 19:17 Update by: ktns * New Ticket "Continuous allocation for 2 dimensional array" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Continuous memory allocation for 2 dimensional is useful for matrix to vector conversion or other features. Higher dimension is not considered with this ticket. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28795 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28795 From noreply ＠ sourceforge.jp Tue Jun 19 19:20:07 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 19:20:07 +0900 Subject: [Molds-dev] [molds] #28796: Continuous allocation for 3 or higher dimensional array Message-ID: <1340101207.230049.7159.nullmailer@sourceforge.jp> #28796: Continuous allocation for 3 or higher dimensional array Open Date: 2012-06-19 19:20 Last Update: 2012-06-19 19:20 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 19:20 Update by: ktns * New Ticket "Continuous allocation for 3 or higher dimensional array" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: バグ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Continuous allocation for multi dimensional array is useful for various features. See also #28795 for 2D. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 From noreply ＠ sourceforge.jp Tue Jun 19 19:20:14 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 19:20:14 +0900 Subject: [Molds-dev] [molds] #28796: Continuous allocation for 3 or higher dimensional array Message-ID: <1340101214.154237.31990.nullmailer@sourceforge.jp> #28796: Continuous allocation for 3 or higher dimensional array Open Date: 2012-06-19 19:20 Last Update: 2012-06-19 19:20 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 19:20 Update by: ktns * チケットの種類 Update from バグ to パッチ. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Continuous allocation for multi dimensional array is useful for various features. See also #28795 for 2D. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 From noreply ＠ sourceforge.jp Tue Jun 19 19:21:43 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 19:21:43 +0900 Subject: [Molds-dev] [molds] #28795: Continuous allocation for 2 dimensional array Message-ID: <1340101303.955575.31540.nullmailer@sourceforge.jp> #28795: Continuous allocation for 2 dimensional array Open Date: 2012-06-19 19:17 Last Update: 2012-06-19 19:21 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28795 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28795 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 19:21 Update by: ktns Comment: See also #28796 for higher dimension. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Continuous memory allocation for 2 dimensional is useful for matrix to vector conversion or other features. Higher dimension is not considered with this ticket. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28795 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28795 From noreply ＠ sourceforge.jp Tue Jun 19 19:29:52 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 19:29:52 +0900 Subject: [Molds-dev] [molds] #28797: Shebang for test script Message-ID: <1340101792.598140.4048.nullmailer@sourceforge.jp> #28797: Shebang for test script Open Date: 2012-06-19 19:29 Last Update: 2012-06-19 19:29 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28797 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28797 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 19:29 Update by: ktns * New Ticket "Shebang for test script" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Add a shebang line on the test script. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28797 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28797 From noreply ＠ sourceforge.jp Tue Jun 19 20:17:28 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 19 Jun 2012 20:17:28 +0900 Subject: [Molds-dev] [molds] #28797: Shebang for test script Message-ID: <1340104648.923458.29713.nullmailer@sourceforge.jp> #28797: Shebang for test script Open Date: 2012-06-19 19:29 Last Update: 2012-06-19 20:17 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28797 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28797 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-19 20:17 Update by: ktns * Ticket Close date set to 2012-06-19 20:17 * 状況 Update from オープン to 完了. Comment: Completed by rev. 746. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Add a shebang line on the test script. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28797 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28797 From noreply ＠ sourceforge.jp Wed Jun 20 01:37:29 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 20 Jun 2012 01:37:29 +0900 Subject: [Molds-dev] =?iso-2022-jp?b?W21vbGRzXSAjMjg3ODU6IC1sYm9vc3RfcmFu?= =?iso-2022-jp?b?ZG9tIGlzIG5vdCBuZWVkZWQu?= Message-ID: <1340123849.121054.18650.nullmailer@sourceforge.jp> #28785: -lboost_random is not needed. Open Date: 2012-06-19 17:52 Last Update: 2012-06-20 01:37 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28785 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28785 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-20 01:37 Update by: mikiya_fujii * Ticket Close date set to 2012-06-20 01:37 * 状況 Update from オープン to 完了. Comment: fixed at Rev. 740. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: For compile, -lboost_random is not needed because boost::random is header only module. cf. http://www.boost.org/doc/libs/1_47_0/more/getting_started/windows.html#header-only-libraries -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28785 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28785 From noreply ＠ sourceforge.jp Wed Jun 20 01:39:00 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 20 Jun 2012 01:39:00 +0900 Subject: [Molds-dev] [molds] #28781: throw in omp-region Message-ID: <1340123940.562944.12258.nullmailer@sourceforge.jp> #28781: throw in omp-region Open Date: 2012-06-19 10:39 Last Update: 2012-06-20 01:39 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28781 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28781 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-20 01:39 Update by: mikiya_fujii * 解決法 Update from なし to 修正済み. Comment: fixed at rev. 749. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: There are "throw" at line 1736 and 1843 in ZindoS.cpp. These "throw" should not be inside the omp-region. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28781 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28781 From noreply ＠ sourceforge.jp Wed Jun 20 01:39:29 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 20 Jun 2012 01:39:29 +0900 Subject: [Molds-dev] [molds] #28781: throw in omp-region Message-ID: <1340123969.982133.11839.nullmailer@sourceforge.jp> #28781: throw in omp-region Open Date: 2012-06-19 10:39 Last Update: 2012-06-20 01:39 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28781 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28781 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-20 01:39 Update by: mikiya_fujii * Ticket Close date set to 2012-06-20 01:39 * 状況 Update from オープン to 完了. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: バグ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: There are "throw" at line 1736 and 1843 in ZindoS.cpp. These "throw" should not be inside the omp-region. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28781 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28781 From noreply ＠ sourceforge.jp Wed Jun 20 14:55:08 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 20 Jun 2012 14:55:08 +0900 Subject: [Molds-dev] [molds] #27027: Test for ver0.2 Message-ID: <1340171708.855729.26073.nullmailer@sourceforge.jp> #27027: Test for ver0.2 Open Date: 2011-12-31 16:52 Last Update: 2012-06-20 14:55 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27027 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27027 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-20 14:55 Update by: mikiya_fujii Comment: Output files for the test-suite should be updated so as to calculate appropriate values of the dipole moments of ch4. Up to rev. 750, numerical errors of the dipole moments are shown as "errors" because calculated configuration of ch4 has high symmetry. Therefore we should deform the configuration of the ch4 in the test-suite. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Tests for MO, rotation, translation, principal axes, and non-adiabatic MD. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27027 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27027 From noreply ＠ sourceforge.jp Wed Jun 20 14:57:25 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Wed, 20 Jun 2012 14:57:25 +0900 Subject: [Molds-dev] [molds] #27027: Test for ver0.2 Message-ID: <1340171845.759910.27187.nullmailer@sourceforge.jp> #27027: Test for ver0.2 Open Date: 2011-12-31 16:52 Last Update: 2012-06-20 14:57 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27027 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27027 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-20 14:57 Update by: mikiya_fujii Comment: Deforming of the configuration of the ch4 in test-suite is carried at rev. 751. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Tests for MO, rotation, translation, principal axes, and non-adiabatic MD. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=27027 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=27027 From noreply ＠ sourceforge.jp Fri Jun 22 15:15:07 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 22 Jun 2012 15:15:07 +0900 Subject: [Molds-dev] [molds] #28775: Refactor Optimizer::LineSearch Message-ID: <1340345707.276115.25458.nullmailer@sourceforge.jp> #28775: Refactor Optimizer::LineSearch Open Date: 2012-06-18 18:57 Last Update: 2012-06-22 15:15 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-22 15:15 Update by: ktns Comment: A bug in this patch is fixed at rev. 763. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Separate line search routine from global minimum search routine. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28775 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28775 From noreply ＠ sourceforge.jp Fri Jun 22 15:18:48 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 22 Jun 2012 15:18:48 +0900 Subject: [Molds-dev] [molds] #28703: Use std::endl in PrintController::OutputLog Message-ID: <1340345928.940665.27840.nullmailer@sourceforge.jp> #28703: Use std::endl in PrintController::OutputLog Open Date: 2012-06-12 20:17 Last Update: 2012-06-22 15:18 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-22 15:18 Update by: ktns * Ticket Close date set to 2012-06-22 15:18 * 解決法 Update from 受領 to 修正済み. * 状況 Update from オープン to 完了. Comment: A bug on this patch is fixed at rev. 739. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Current implementation of !PrintController::!OutputLog prevents a log from being output line-by-line, rather than being dumped now and again. Using std::endl instead of "\n" may resolve this issue. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28703 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28703 From noreply ＠ sourceforge.jp Fri Jun 22 15:19:32 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 22 Jun 2012 15:19:32 +0900 Subject: [Molds-dev] [molds] #28764: BFGS optimizer Message-ID: <1340345972.656187.27939.nullmailer@sourceforge.jp> #28764: BFGS optimizer Open Date: 2012-06-16 22:01 Last Update: 2012-06-22 15:19 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28764 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-22 15:19 Update by: ktns * 担当者 Update from (未割り当て) to ktns. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: 機能リクエスト Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Optimizer class using BFGS method -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28764 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28764 From noreply ＠ sourceforge.jp Fri Jun 22 15:42:13 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 22 Jun 2012 15:42:13 +0900 Subject: [Molds-dev] [molds] #28827: Golden section search algorithm Message-ID: <1340347333.993802.8403.nullmailer@sourceforge.jp> #28827: Golden section search algorithm Open Date: 2012-06-22 15:42 Last Update: 2012-06-22 15:42 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28827 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28827 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-22 15:42 Update by: ktns * New Ticket "Golden section search algorithm" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: パッチ Status: オープン Priority: 2 MileStone: (未割り当て) Component: (未割り当て) Severity: 2 Resolution: なし --------------------------------------------------------------------- Ticket details: Using golden section search algorithm in linesearch step of the molecule geometry optimization might be useful. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28827 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28827 From noreply ＠ sourceforge.jp Fri Jun 29 21:17:48 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 29 Jun 2012 21:17:48 +0900 Subject: [Molds-dev] [molds] #28795: Continuous allocation for 2 dimensional array Message-ID: <1340972268.858776.13367.nullmailer@sourceforge.jp> #28795: Continuous allocation for 2 dimensional array Open Date: 2012-06-19 19:17 Last Update: 2012-06-29 21:17 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28795 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28795 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-29 21:17 Update by: ktns * Ticket Close date set to 2012-06-29 21:17 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: ver0.2 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Continuous memory allocation for 2 dimensional is useful for matrix to vector conversion or other features. Higher dimension is not considered with this ticket. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28795 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28795 From noreply ＠ sourceforge.jp Fri Jun 29 21:19:22 2012 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Fri, 29 Jun 2012 21:19:22 +0900 Subject: [Molds-dev] [molds] #28796: Continuous allocation for 3 or higher dimensional array Message-ID: <1340972362.979478.22515.nullmailer@sourceforge.jp> #28796: Continuous allocation for 3 or higher dimensional array Open Date: 2012-06-19 19:20 Last Update: 2012-06-29 21:19 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2012-06-29 21:19 Update by: ktns * 担当者 Update from (未割り当て) to ktns. * 重要度 Update from 3 to 5 - 中. * 優先度 Update from 3 to 5 - 中. Comment: Continuous allocation for 3d array is necessary for sequential access to matrixForce returned by GetForce --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 5 - 中 MileStone: (未割り当て) Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Continuous allocation for multi dimensional array is useful for various features. See also #28795 for 2D. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=28796 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=28796 From mikiya.fujii ＠ gmail.com Sat Jun 30 15:22:12 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Sat, 30 Jun 2012 15:22:12 +0900 Subject: [Molds-dev] Rev. 836 may leak some memories. Message-ID: Dear ktns, Rev. 836 may leak some memories. I get following output for test/ch4_mndo.in. Summary for memory usage: Max Heap: 0.064024[MB]. Current Heap(Leaked): 0.038400[MB]. >>>>> The MolDS finished normally! <<<<< >>>>> CPU time: 0.04[s]. <<<<< >>>>> Elapsed time: 0[s]. <<<<< >>>>> Elapsed time(OMP): 0.0469129[s]. <<<<< >>>>> See you. <<<<< Mikiya From mikiya.fujii ＠ gmail.com Sat Jun 30 15:32:32 2012 From: mikiya.fujii ＠ gmail.com (Mikiya Fujii) Date: Sat, 30 Jun 2012 15:32:32 +0900 Subject: [Molds-dev] Rev. 836 may leak some memories. In-Reply-To: References: Message-ID: Dear ktns, Actually, rev. 836 does not leak any memories. But there is a bug at line 479 in MallocerFreer.h. Please fix it. See following diff: ubuntu-vm:src$ svn diff base/MallocerFreer.h Index: base/MallocerFreer.h =================================================================== --- base/MallocerFreer.h (リビジョン 836) +++ base/MallocerFreer.h (作業コピー) @@ -476,7 +476,7 @@ delete [] p3d; delete [] p2d; delete [] p1d; - MallocerFreer::SubtCurrentMalloced(static_cast(size1*size2*size3*size4*size5*sizeof(T))); + MallocerFreer::SubtCurrentMalloced(static_cast(size1*size2*size3*size4*size5*size6*sizeof(T))); *matrix = NUL Mikiya 2012/6/30 Mikiya Fujii : > Dear ktns, > > Rev. 836 may leak some memories. > I get following output for test/ch4_mndo.in. > > Summary for memory usage: > Max Heap: 0.064024[MB]. > Current Heap(Leaked): 0.038400[MB]. > > > >>>>> The MolDS finished normally! <<<<< > >>>>> CPU time: 0.04[s]. <<<<< > >>>>> Elapsed time: 0[s]. <<<<< > >>>>> Elapsed time(OMP): 0.0469129[s]. <<<<< > >>>>> See you. <<<<< > > Mikiya From ktns.87 ＠ gmail.com Sat Jun 30 15:32:28 2012 From: ktns.87 ＠ gmail.com (Katsuhiko Nishimra) Date: Sat, 30 Jun 2012 15:32:28 +0900 Subject: [Molds-dev] Rev. 836 may leak some memories. In-Reply-To: References: Message-ID: Dear Mr. Fujii, I'm sorry to have overlooked the bug. Rev. 837 should fix this problem. Thank you for your mail. 2012/6/30 Mikiya Fujii : > Dear ktns, > > Rev. 836 may leak some memories. > I get following output for test/ch4_mndo.in. > > ? ? ? ?Summary for memory usage: > ? ? ? ? ? ? ? ?Max Heap: 0.064024[MB]. > ? ? ? ? ? ? ? ?Current Heap(Leaked): 0.038400[MB]. > > > ? ? >>>>> ?The MolDS finished normally! ?<<<<< > ? ? >>>>> ?CPU time: 0.04[s]. ?<<<<< > ? ? >>>>> ?Elapsed time: 0[s]. ?<<<<< > ? ? >>>>> ?Elapsed time(OMP): 0.0469129[s]. ?<<<<< > ? ? >>>>> ?See you. ?<<<<< > > Mikiya > > _______________________________________________ > MolDS-dev mailing list > MolDS-dev ＠ lists.sourceforge.jp > http://lists.sourceforge.jp/mailman/listinfo/molds-dev -- Katsuhiko Nishimra ktns.87 ＠ gmail.com