Mikiya Fujii
mikiy****@gmail*****
2012年 6月 12日 (火) 04:08:24 JST
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 <ktns.****@gmail*****>: > Dear project members, > > The mailing list system eliminated attached files from previous message, > so I resend the files. > > 2012/6/11 Katsuhiko Nishimra <ktns.****@gmail*****>: >> 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.****@gmail***** > -------------- 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 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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 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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 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-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: 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-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 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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 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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 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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 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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 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-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 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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 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-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 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-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 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-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 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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 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-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 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-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 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-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 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-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 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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 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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 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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 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-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 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-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 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-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****@lists***** > http://lists.sourceforge.jp/mailman/listinfo/molds-dev
