Entering Gaussian System, Link 0=/home/tjiang/softs/gaussian/g16-avx/g16/g16 Initial command: /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe "/scratch/edumont/3489576/Gau-11293.inp" -scrdir="/scratch/edumont/3489576/" Entering Link 1 = /home/tjiang/softs/gaussian/g16-avx/g16/l1.exe PID= 11295. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Sep-2018 ****************************************** %Nproc=8 Will use up to 8 processors via shared memory. %mem=8000Mb -------------------------------------------- # wb97xd gen td(NStates=30) pseudo=read scrf -------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=9,16=1,17=8,25=1,30=1,70=2201,74=-58/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=1,108=30/1; 9/41=30,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; --------- Title: H2 --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 s s 1 ss2 c 2 cs3 1 css3 c 3 cc4 2 ccs4 1 dih4 0 f 4 fc5 3 fcc5 2 dih5 0 c 4 cc6 3 ccc6 2 dih6 0 f 6 fc7 4 fcc7 3 dih7 0 c 6 cc8 4 ccc8 3 dih8 0 s 8 sc9 6 scc9 4 dih9 0 s 9 ss10 8 ssc10 6 dih10 0 c 10 cs11 9 css11 8 dih11 0 c 11 cc12 10 ccs12 9 dih12 0 f 12 fc13 11 fcc13 10 dih13 0 c 12 cc14 11 ccc14 10 dih14 0 c 14 cc15 12 ccc15 11 dih15 0 c 15 cc16 14 ccc16 12 dih16 0 c 11 cc17 10 ccs17 9 dih17 0 f 17 fc18 11 fcc18 10 dih18 0 f 16 fc19 15 fcc19 14 dih19 0 f 14 fc20 12 fcc20 11 dih20 0 c 8 cc21 6 ccc21 4 dih21 0 c 3 cc22 2 ccs22 1 dih22 0 f 22 fc23 3 fcc23 2 dih23 0 f 21 fc24 8 fcc24 6 dih24 0 s 15 sc25 14 scc25 12 dih25 0 s 25 ss26 15 ssc26 14 dih26 0 c 26 cs27 25 css27 15 dih27 0 c 27 cc28 26 ccs28 25 dih28 0 f 28 fc29 27 fcc29 26 dih29 0 c 28 cc30 27 ccc30 26 dih30 0 f 30 fc31 28 fcc31 27 dih31 0 c 30 cc32 28 ccc32 27 dih32 0 s 32 sc33 30 scc33 28 dih33 0 s 33 ss34 32 ssc34 30 dih34 0 c 34 cs35 33 css35 32 dih35 0 c 35 cc36 34 ccs36 33 dih36 0 f 36 fc37 35 fcc37 34 dih37 0 c 36 cc38 35 ccc38 34 dih38 0 c 1 cs39 2 css39 3 dih39 0 c 39 cc40 1 ccs40 2 dih40 0 c 35 cc41 34 ccs41 33 dih41 0 f 41 fc42 35 fcc42 34 dih42 0 f 40 fc43 39 fcc43 1 dih43 0 f 38 fc44 36 fcc44 35 dih44 0 c 32 cc45 30 ccc45 28 dih45 0 c 27 cc46 26 ccs46 25 dih46 0 f 46 fc47 27 fcc47 26 dih47 0 f 45 fc48 32 fcc48 30 dih48 0 i 9 is49 8 isc49 6 dih49 0 Variables: ss2 2.10753 cs3 1.77624 css3 102.264 cc4 1.39798 ccs4 119.918 dih4 120.203 fc5 1.33894 fcc5 120.328 dih5 0.793 cc6 1.37875 ccc6 121.358 dih6 -179.98 fc7 1.3341 fcc7 117.31 dih7 178.553 cc8 1.39397 ccc8 121.315 dih8 2.668 sc9 1.76911 scc9 121.008 dih9 -177.031 ss10 2.15686 ssc10 98.326 dih10 -95.449 cs11 1.77674 css11 101.687 dih11 84.152 cc12 1.39516 ccs12 122.08 dih12 66.802 fc13 1.34095 fcc13 120.075 dih13 -0.974 cc14 1.38368 ccc14 121.439 dih14 179.803 cc15 1.39468 ccc15 121.12 dih15 -1.658 cc16 1.39742 ccc16 117.427 dih16 1.203 cc17 1.39569 ccs17 120.436 dih17 -114.63 fc18 1.34039 fcc18 120.514 dih18 0.97 fc19 1.33847 fcc19 120.041 dih19 179.643 fc20 1.33902 fcc20 118.533 dih20 179.84 cc21 1.3925 ccc21 117.228 dih21 -3.025 cc22 1.38965 ccs22 122.757 dih22 -59.002 fc23 1.33887 fcc23 120.167 dih23 -1.916 fc24 1.33694 fcc24 120.306 dih24 -178.83 sc25 1.77482 scc25 121.047 dih25 -172.336 ss26 2.11159 ssc26 103.955 dih26 -99.734 cs27 1.77425 css27 101.572 dih27 -80.48 cc28 1.39725 ccs28 118.897 dih28 119.928 fc29 1.34016 fcc29 119.845 dih29 0.297 cc30 1.38755 ccc30 121.297 dih30 -178.397 fc31 1.33817 fcc31 118.339 dih31 178.792 cc32 1.39726 ccc32 120.96 dih32 -0.51 sc33 1.77158 scc33 121.159 dih33 -178.311 ss34 2.13293 ssc34 101.193 dih34 -102.258 cs35 1.78044 css35 100.019 dih35 87.932 cc36 1.39237 ccs36 120.53 dih36 63.185 fc37 1.33853 fcc37 120.365 dih37 -0.475 cc38 1.38654 ccc38 121.232 dih38 -178.808 cs39 1.77895 css39 102.241 dih39 -81.866 cc40 1.39603 ccs40 121.868 dih40 87.426 cc41 1.39928 ccs41 121.545 dih41 -117.299 fc42 1.33796 fcc42 120.168 dih42 0.319 fc43 1.34238 fcc43 119.58 dih43 -3.698 fc44 1.33756 fcc44 118.284 dih44 178.372 cc45 1.39611 ccc45 117.427 dih45 -1.021 cc46 1.39422 ccs46 123.578 dih46 -60.741 fc47 1.34073 fcc47 120.043 dih47 -1.349 fc48 1.33957 fcc48 119.92 dih48 -179.769 is49 3.48438 isc49 80.606 dih49 86.497 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 2.107532 3 6 0 1.735707 0.000000 2.484835 4 6 0 2.287572 1.047198 3.228590 5 9 0 1.511196 2.043726 3.672374 6 6 0 3.630806 1.077349 3.538053 7 9 0 4.076887 2.129519 4.226369 8 6 0 4.503141 0.093404 3.075413 9 16 0 6.209885 0.096487 3.540993 10 16 0 7.000667 1.131788 1.822024 11 6 0 6.745877 2.830464 2.276306 12 6 0 7.433081 3.425523 3.334663 13 9 0 8.304322 2.707690 4.058395 14 6 0 7.227234 4.750935 3.674499 15 6 0 6.347632 5.553125 2.947921 16 6 0 5.665528 4.959357 1.882572 17 6 0 5.858899 3.630114 1.553963 18 9 0 5.172764 3.123055 0.520157 19 9 0 4.803308 5.679110 1.154543 20 9 0 7.915820 5.261902 4.702963 21 6 0 3.950988 -0.954398 2.343100 22 6 0 2.598301 -1.001754 2.056420 23 9 0 2.126654 -2.043266 1.359731 24 9 0 4.727860 -1.943515 1.889754 25 16 0 6.233920 7.297555 3.254529 26 16 0 4.518208 7.490130 4.470282 27 6 0 3.218201 7.420733 3.264829 28 6 0 2.266182 6.402119 3.356370 29 9 0 2.344009 5.503620 4.347668 30 6 0 1.247757 6.281244 2.421760 31 9 0 0.382444 5.268909 2.552548 32 6 0 1.134728 7.183712 1.361044 33 16 0 -0.189010 7.060855 0.190098 34 16 0 0.806146 6.158491 -1.466645 35 6 0 0.601459 4.439164 -1.051925 36 6 0 -0.669595 3.875200 -0.980744 37 9 0 -1.755384 4.622300 -1.214356 38 6 0 -0.847229 2.544186 -0.635279 39 6 0 0.245978 1.721012 -0.377180 40 6 0 1.521977 2.277657 -0.481418 41 6 0 1.700748 3.611428 -0.798134 42 9 0 2.942582 4.105881 -0.857300 43 9 0 2.598861 1.519834 -0.220617 44 9 0 -2.095960 2.072067 -0.552595 45 6 0 2.070148 8.217942 1.294193 46 6 0 3.079692 8.340579 2.226301 47 9 0 3.941253 9.361766 2.114751 48 9 0 2.005521 9.114127 0.300654 49 53 0 4.888292 -1.672426 6.236404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.107532 0.000000 3 C 3.031020 1.776242 0.000000 4 C 4.093092 2.754339 1.397981 0.000000 5 F 4.466191 2.984838 2.374336 1.338944 0.000000 6 C 5.182784 4.048435 2.421023 1.378751 2.333382 7 F 6.246443 5.064121 3.612328 2.317030 2.626221 8 C 5.453913 4.606929 2.831289 2.417009 3.621029 9 S 7.149169 6.373915 4.598158 4.047961 5.087896 10 S 7.321889 7.097309 5.425870 4.919233 5.864274 11 C 7.661590 7.317573 5.758196 4.895240 5.474472 12 C 8.837697 8.275914 6.701977 5.669563 6.090331 13 F 9.631403 8.949816 7.276976 6.296593 6.836404 14 C 9.397140 8.789749 7.358231 6.190054 6.324719 15 C 8.934197 8.475605 7.233360 6.071758 6.019288 16 C 7.761283 7.532864 6.356213 5.341099 5.381707 17 C 7.065354 6.914540 5.571801 4.714892 5.089873 18 F 6.064778 6.247457 5.042499 4.468683 4.950606 19 F 7.527087 7.498817 6.590307 5.664381 5.513029 20 F 10.604983 9.853125 8.414363 7.184335 7.241407 21 C 4.691620 4.071447 2.416286 2.749079 4.087579 22 C 3.461725 2.785191 1.389647 2.380912 3.614976 23 F 3.247531 3.042498 2.365086 3.615176 4.736096 24 F 5.449869 5.116379 3.617230 4.085566 5.424274 25 S 10.134497 9.666006 8.607012 7.391975 7.076823 26 S 9.823424 9.060841 8.233247 6.930289 6.272327 27 C 8.722569 8.170889 7.607461 6.441221 5.656161 28 C 7.575482 6.905238 6.482909 5.356488 4.434574 29 F 7.395028 6.387677 5.842090 4.595130 3.622218 30 C 6.846593 6.411681 6.300484 5.396983 4.426058 31 F 5.867126 5.301481 5.440341 4.680747 3.595816 32 C 7.399038 7.310989 7.295875 6.517176 5.648312 33 S 7.065942 7.319013 7.669813 7.178438 6.339442 34 S 6.381844 7.166005 7.375994 7.096843 6.621020 35 C 4.601573 5.481797 5.788036 5.715875 5.374453 36 C 4.053072 5.000298 5.728254 5.870343 5.455424 37 F 5.091335 5.956674 6.872946 6.990466 6.418700 38 C 2.755768 3.835843 4.783257 5.195906 4.936446 39 C 1.778947 3.032520 3.656816 4.198060 4.254856 40 C 2.781348 3.769191 3.745939 3.983005 4.160388 41 C 4.070869 4.937393 4.880729 4.809797 4.741208 42 F 5.123671 5.857241 5.429979 5.145783 5.178734 43 F 3.018716 3.805819 3.220932 3.495328 4.075887 44 F 2.998645 3.970238 5.310472 5.879037 5.555425 45 C 8.572923 8.513613 8.310478 7.430258 6.639963 46 C 9.165488 8.891786 8.452123 7.404420 6.648433 47 F 10.375370 10.157568 9.625178 8.550283 7.866706 48 F 9.337014 9.505485 9.376074 8.586485 7.848785 49 I 8.098465 6.613621 5.177844 4.817368 5.638157 6 7 8 9 10 6 C 0.000000 7 F 1.334102 0.000000 8 C 1.393970 2.377427 0.000000 9 S 2.759302 3.025334 1.769110 0.000000 10 S 3.782021 3.914694 2.981083 2.156858 0.000000 11 C 3.790658 3.378991 3.627663 3.059633 1.776736 12 C 4.473543 3.706590 4.444634 3.552642 2.781416 13 F 4.976999 4.270094 4.716961 3.387145 3.030567 14 C 5.142776 4.135344 5.428829 4.766205 4.072004 15 C 5.268963 4.302533 5.764282 5.490502 4.608939 16 C 4.685157 4.003142 5.143103 5.166642 4.054201 17 C 3.926527 3.545294 4.081814 4.069152 2.759913 18 F 3.958566 3.990497 4.019517 4.400135 3.000205 19 F 5.313387 4.750094 5.914385 6.232117 5.094316 20 F 6.101544 4.977587 6.403801 5.562544 5.118120 21 C 2.378745 3.615674 1.392496 2.764403 3.731519 22 C 2.753902 4.086535 2.422011 4.056308 4.897732 23 F 4.092163 5.425233 3.627205 5.099924 5.835297 24 F 3.611930 4.740585 2.367556 3.014066 3.824621 25 S 6.748892 5.683824 7.411307 7.206804 6.376257 26 S 6.540664 5.384274 7.527114 7.641421 7.321501 27 C 6.362658 5.445993 7.441552 7.916503 7.479276 28 C 5.499853 4.721298 6.699463 7.439615 7.248859 29 F 4.680085 3.795014 5.962459 6.695731 6.868497 30 C 5.831428 5.338296 7.022403 8.007910 7.744195 31 F 5.393723 5.128972 6.636218 7.854301 7.839025 32 C 6.946757 6.512392 8.034782 8.985441 8.440825 33 S 7.848703 7.668600 8.881818 10.033782 9.460892 34 S 7.670966 7.703296 8.431094 9.540688 8.628742 35 C 6.445668 6.728554 7.151480 8.450336 7.755526 36 C 6.836735 7.258823 7.583639 9.058257 8.614798 37 F 8.010188 8.356484 8.836410 10.321911 9.903116 38 C 6.294530 6.932134 6.957156 8.557765 8.344020 39 C 5.215401 6.002949 5.717774 7.318425 7.128079 40 C 4.695109 5.358430 5.129264 6.550861 6.052678 41 C 5.380445 5.752192 5.935845 7.177405 6.411161 42 F 5.381894 5.571027 5.831084 6.789366 5.700181 43 F 3.922793 4.725670 4.065070 5.405102 4.868147 44 F 7.107652 7.806782 7.786250 9.468234 9.448363 45 C 7.645824 7.049365 8.666044 9.388481 8.648827 46 C 7.401278 6.600904 8.412080 8.915805 8.216091 47 F 8.411523 7.535431 9.334941 9.645012 8.785115 48 F 8.815447 8.275660 9.762727 10.463954 9.538543 49 I 4.052608 4.376460 3.641204 3.484380 5.640256 11 12 13 14 15 11 C 0.000000 12 C 1.395157 0.000000 13 F 2.370583 1.340945 0.000000 14 C 2.423810 1.383683 2.341441 0.000000 15 C 2.832410 2.419599 3.627435 1.394677 0.000000 16 C 2.419579 2.754171 4.094807 2.386077 1.397424 17 C 1.395689 2.385539 3.619825 2.761386 2.424861 18 F 2.375785 3.622425 4.743239 4.101306 3.630371 19 F 3.625839 4.092344 5.433120 3.617610 2.370024 20 F 3.628955 2.340421 2.662780 1.339020 2.371538 21 C 4.705428 5.682594 5.941771 6.712469 6.961147 22 C 5.651252 6.679056 7.094121 7.559010 7.603861 23 F 6.777211 7.871860 8.247300 8.805410 8.834261 24 F 5.197374 6.183247 6.255221 7.365313 7.742285 25 S 4.601513 4.054262 5.098983 2.765560 1.774817 26 S 5.611464 5.129049 6.113595 3.933864 3.068610 27 C 5.873010 5.807908 6.979337 4.834046 3.658105 28 C 5.830174 5.963006 7.113422 5.238287 4.188777 29 F 5.550923 5.589573 6.589858 4.986540 4.241549 30 C 6.492948 6.873629 8.077374 6.298044 5.178391 31 F 6.820235 7.329479 8.460708 6.955446 5.985029 32 C 7.160549 7.595289 8.872066 6.956228 5.687826 33 S 8.386962 9.011115 10.298080 8.513369 7.253036 34 S 7.769547 8.627743 9.932610 8.345235 7.110762 35 C 7.170698 8.181728 9.404651 8.144764 7.089301 36 C 8.166338 9.191208 10.357953 9.208589 8.215310 37 F 9.363057 10.322487 11.518043 10.227653 9.156957 38 C 8.137232 9.225005 10.286311 9.414929 8.582486 39 C 7.107782 8.266655 9.251203 8.621744 7.935462 40 C 5.932940 7.128901 8.172823 7.479219 6.765797 41 C 5.959481 7.069244 8.246805 7.200345 6.276675 42 F 5.090308 6.180617 7.407243 6.269892 5.307409 43 F 5.014989 6.296138 7.230023 6.858118 6.352980 44 F 9.314287 10.380041 11.394346 10.581428 9.780881 45 C 7.200827 7.476086 8.767475 6.654437 5.304050 46 C 6.618518 6.658697 7.898276 5.673176 4.355465 47 F 7.109847 6.994286 8.190901 5.872840 4.581548 48 F 8.115332 8.427565 9.738479 7.595168 6.208277 49 I 6.277661 6.394149 5.966439 7.300245 8.071702 16 17 18 19 20 16 C 0.000000 17 C 1.382846 0.000000 18 F 2.339016 1.340390 0.000000 19 F 1.338467 2.339272 2.659391 0.000000 20 F 3.620766 4.099982 5.440118 4.738467 0.000000 21 C 6.174483 5.027983 4.630495 6.792831 7.741526 22 C 6.706188 5.686666 5.099218 7.092911 8.632125 23 F 7.863442 6.793719 6.055952 8.175676 9.902379 24 F 6.966269 5.697134 5.267245 7.658370 8.366317 25 S 2.769928 4.059888 5.101891 3.012632 3.011749 26 S 3.797025 5.020169 5.924801 3.788825 4.069756 27 C 3.736097 4.926372 5.461097 3.162139 5.366228 28 C 3.976078 4.882653 5.219635 3.436247 5.918768 29 F 4.171979 4.865107 5.321540 4.034228 5.588357 30 C 4.642716 5.389267 5.384787 3.822349 7.120815 31 F 5.334386 5.802964 5.628718 4.654753 7.834289 32 C 5.074239 5.914649 5.788070 3.970510 7.800319 33 S 6.446424 7.085713 6.660618 5.269024 9.449362 34 S 6.022357 6.406800 5.677025 4.803930 9.455972 35 C 5.875940 5.923335 5.010031 4.905253 9.343206 36 C 7.036175 7.007571 6.078782 6.145422 10.389264 37 F 8.048261 8.162435 7.297637 7.053012 11.355877 38 C 7.388412 7.137519 6.157145 6.705206 10.614793 39 C 6.705586 6.235292 5.200400 6.227517 9.857597 40 C 5.472567 4.978033 3.878930 5.001339 8.755841 41 C 4.972180 4.777335 3.745837 4.208816 8.462460 42 F 3.955978 3.813850 2.799473 3.159884 7.548907 43 F 5.065390 4.269691 3.121545 4.904103 8.155658 44 F 8.631755 8.375255 7.422246 7.970257 11.748688 45 C 4.887876 5.955694 6.015250 3.733006 7.384428 46 C 4.270523 5.510401 5.874899 3.347079 6.245017 47 F 4.733734 6.069900 6.555979 3.902191 6.269363 48 F 5.758493 6.818630 6.780307 4.511772 8.315744 49 I 7.971229 7.140326 7.466796 8.937427 7.720250 21 22 23 24 25 21 C 0.000000 22 C 1.383543 0.000000 23 F 2.341120 1.338870 0.000000 24 F 1.336938 2.334462 2.656529 0.000000 25 S 8.610297 9.139569 10.378383 9.461934 0.000000 26 S 8.726780 9.034648 10.309253 9.782470 2.111589 27 C 8.457505 8.531285 9.715356 9.584312 3.018251 28 C 7.614699 7.524461 8.679318 8.823855 4.068798 29 F 6.950301 6.901766 8.119760 8.196579 4.420923 30 C 7.724517 7.416165 8.437880 8.946552 5.156376 31 F 7.176903 6.669136 7.611372 8.446360 6.232813 32 C 8.667444 8.344306 9.280142 9.823258 5.440588 33 S 9.274659 8.732579 9.466539 10.399188 7.120448 34 S 8.660103 8.178810 8.775019 9.606651 7.283384 35 C 7.199726 6.576684 7.082669 8.149800 7.644642 36 C 7.464767 6.609705 6.951624 8.439770 8.792529 37 F 8.736003 7.828316 8.131784 9.735393 9.537132 38 C 6.643321 5.629441 5.819687 7.589260 9.373782 39 C 5.318349 4.343879 4.552317 6.217315 8.952239 40 C 4.931955 4.284114 4.735593 5.806757 7.833204 41 C 5.981446 5.498684 6.067400 6.873538 7.110643 42 F 6.071727 5.890351 6.587334 6.879586 6.158476 43 F 3.810868 3.397544 3.926342 4.580511 7.659788 44 F 7.355959 6.188006 6.198663 8.285800 10.544516 45 C 9.421762 9.266215 10.261573 10.520139 4.693296 46 C 9.336455 9.356270 10.463434 10.420763 3.477687 47 F 10.318696 10.450334 11.573140 11.334846 3.288827 48 F 10.456177 10.284219 11.208200 11.498166 5.468516 49 I 4.068405 4.813120 5.616592 4.358050 9.547924 26 27 28 29 30 26 S 0.000000 27 C 1.774246 0.000000 28 C 2.737916 1.397245 0.000000 29 F 2.947608 2.368982 1.340160 0.000000 30 C 4.043970 2.427314 1.387551 2.348529 0.000000 31 F 5.071102 3.630318 2.340677 2.669323 1.338168 32 C 4.605344 2.832215 2.423305 3.633868 1.397263 33 S 6.376688 4.603539 4.060441 5.111414 2.766299 34 S 7.127395 5.458765 5.045051 6.049803 3.915327 35 C 7.425906 5.862718 5.104661 5.772795 3.984652 36 C 8.348335 6.760965 5.815038 6.334472 4.587191 37 F 8.938540 7.254714 6.342893 6.965476 4.999229 38 C 8.906010 7.451126 6.364766 6.616042 5.263084 39 C 8.662133 7.388177 6.319287 6.405782 5.443651 40 C 7.788877 6.585042 5.682751 5.865378 4.953015 41 C 7.123104 5.772446 5.036623 5.520277 4.207236 42 F 6.505295 5.296807 4.846158 5.422514 4.284492 43 F 7.831530 6.881317 6.061536 6.066691 5.610585 44 F 9.916245 8.451111 7.284069 7.449931 6.143648 45 C 4.075567 2.415984 2.754672 4.094662 2.387161 46 C 2.797863 1.394217 2.386730 3.617977 2.763160 47 F 3.063400 2.369196 3.620357 4.735229 4.103510 48 F 5.131936 3.622777 4.093939 5.434029 3.619189 49 I 9.338553 9.711076 8.964838 7.844509 9.542843 31 32 33 34 35 31 F 0.000000 32 C 2.377411 0.000000 33 S 3.019735 1.771578 0.000000 34 S 4.138211 3.025701 2.132931 0.000000 35 C 3.705222 3.693147 3.006781 1.780443 0.000000 36 C 3.941238 4.436868 3.427861 2.761762 1.392372 37 F 4.379266 4.641795 3.220647 2.997494 2.369522 38 C 4.370177 5.425740 4.638405 4.060544 2.421411 39 C 4.603205 5.801067 5.387480 4.603471 2.823118 40 C 4.410337 5.254903 5.124198 4.067427 2.417632 41 C 3.963866 4.212319 4.055408 2.781142 1.399283 42 F 4.419729 4.202669 4.431228 3.024710 2.372722 43 F 5.163188 6.060103 6.216416 5.126749 3.633617 44 F 5.099431 6.342576 5.392223 5.094760 3.623334 45 C 3.623341 1.396106 2.767972 3.668959 4.684067 46 C 4.100822 2.422787 4.058106 4.854727 5.666520 47 F 5.441348 3.631608 5.104660 5.737270 6.738997 48 F 4.742479 2.368378 3.007343 3.646591 5.065190 49 I 9.058454 10.783763 11.773148 11.718538 10.433034 36 37 38 39 40 36 C 0.000000 37 F 1.338533 0.000000 38 C 1.386542 2.340648 0.000000 39 C 2.417249 3.622677 1.392599 0.000000 40 C 2.757618 4.095808 2.389110 1.396027 0.000000 41 C 2.391955 3.624907 2.767257 2.422237 1.382467 42 F 3.621639 4.739732 4.104978 3.631774 2.345593 43 F 4.099799 5.438039 3.618947 2.366652 1.342383 44 F 2.338615 2.656616 1.337559 2.374592 3.624473 45 C 5.616131 5.818604 6.665242 6.952063 6.224169 46 C 6.654464 7.002976 7.563565 7.656808 6.820355 47 F 7.806690 8.123864 8.773347 8.845671 7.923231 48 F 6.020347 6.051130 7.223453 7.629784 6.898028 49 I 10.665528 11.801518 9.894243 8.763902 8.489073 41 42 43 44 45 41 C 0.000000 42 F 1.337959 0.000000 43 F 2.348382 2.685358 0.000000 44 F 4.104256 5.442072 4.738831 0.000000 45 C 5.072894 4.722193 6.887586 7.651070 0.000000 46 C 5.780446 5.240235 7.262312 8.590919 1.379509 47 F 6.824306 6.120030 8.291674 9.833738 2.341513 48 F 5.619602 5.225081 7.635252 8.193949 1.339569 49 I 9.357578 9.353890 7.558117 10.435110 11.409941 46 47 48 49 46 C 0.000000 47 F 1.340729 0.000000 48 F 2.336737 2.664458 0.000000 49 I 10.936737 11.816865 12.644890 0.000000 Stoichiometry C24F16IS8(1-) Framework group C1[X(C24F16IS8)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.334567 4.980205 0.452952 2 16 0 1.210974 4.122867 -1.261275 3 6 0 2.030147 2.695696 -0.592565 4 6 0 1.685519 1.418402 -1.044343 5 9 0 0.751175 1.265386 -1.991106 6 6 0 2.301839 0.290425 -0.545573 7 9 0 1.889689 -0.889395 -1.012463 8 6 0 3.254568 0.373849 0.468577 9 16 0 4.096855 -1.069657 1.048743 10 16 0 2.829097 -1.513968 2.736171 11 6 0 1.518497 -2.436032 1.968764 12 6 0 1.729584 -3.694614 1.404957 13 9 0 2.955561 -4.237789 1.413620 14 6 0 0.698205 -4.402948 0.814113 15 6 0 -0.601784 -3.898377 0.790417 16 6 0 -0.814899 -2.641396 1.362583 17 6 0 0.219552 -1.926390 1.937858 18 9 0 -0.053564 -0.726459 2.469101 19 9 0 -2.040805 -2.104137 1.362197 20 9 0 0.966808 -5.604630 0.288006 21 6 0 3.604344 1.647028 0.910977 22 6 0 3.008093 2.782035 0.390942 23 9 0 3.398208 3.978223 0.848673 24 9 0 4.528781 1.799537 1.864685 25 16 0 -1.957736 -4.888787 0.215561 26 16 0 -2.265791 -4.229118 -1.766546 27 6 0 -3.205812 -2.747022 -1.506353 28 6 0 -2.690109 -1.531440 -1.963192 29 9 0 -1.506457 -1.502944 -2.591033 30 6 0 -3.367566 -0.338141 -1.757308 31 9 0 -2.807642 0.794434 -2.198276 32 6 0 -4.596793 -0.314725 -1.093384 33 16 0 -5.487388 1.199834 -0.866582 34 16 0 -5.051705 1.634501 1.175633 35 6 0 -3.538004 2.551464 0.981046 36 6 0 -3.527822 3.762071 0.293276 37 9 0 -4.656007 4.247381 -0.239022 38 6 0 -2.353159 4.476078 0.112004 39 6 0 -1.149159 4.016754 0.639960 40 6 0 -1.165159 2.819949 1.358495 41 6 0 -2.329709 2.091912 1.516609 42 9 0 -2.288662 0.935680 2.188604 43 9 0 -0.020213 2.335947 1.865281 44 9 0 -2.405495 5.615654 -0.586346 45 6 0 -5.121455 -1.536668 -0.668299 46 6 0 -4.449881 -2.723390 -0.877405 47 9 0 -5.010544 -3.865854 -0.455520 48 9 0 -6.299092 -1.572680 -0.030868 49 53 0 6.173738 -0.233893 -1.621269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0511845 0.0338145 0.0242261 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 16 No pseudopotential on this center. 2 16 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 9 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 9 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 16 No pseudopotential on this center. 10 16 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 9 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 25 16 No pseudopotential on this center. 26 16 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 16 No pseudopotential on this center. 34 16 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 9 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 9 No pseudopotential on this center. 43 9 No pseudopotential on this center. 44 9 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 9 No pseudopotential on this center. 48 9 No pseudopotential on this center. 49 53 25 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 40.0333760 49.98964900 0.00000000 2 17.3005760 281.00655600 0.00000000 2 8.8517200 61.41673900 0.00000000 P - G 2 15.7201410 67.41623900 0.00000000 2 15.2082220 134.80769600 0.00000000 2 8.2941860 14.56654800 0.00000000 2 7.7539490 28.96842200 0.00000000 D - G 2 13.8177510 35.53875600 0.00000000 2 13.5878050 53.33975900 0.00000000 2 6.9476300 9.71646600 0.00000000 2 6.9600990 14.97750000 0.00000000 F - G 2 18.5229500 -20.17661800 0.00000000 2 18.2510350 -26.08807700 0.00000000 2 7.5579010 -0.22043400 0.00000000 2 7.5974040 -0.22164600 0.00000000 ====================================================================================================== There are 1253 symmetry adapted cartesian basis functions of A symmetry. There are 1191 symmetry adapted basis functions of A symmetry. 1191 basis functions, 2017 primitive gaussians, 1253 cartesian basis functions 221 alpha electrons 221 beta electrons nuclear repulsion energy 9961.1116853250 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9961.0594795774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 66795 NPrTT= 295581 LenC2= 48852 LenP2D= 120951. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1191 RedAO= T EigKep= 1.06D-06 NBF= 1191 NBsUse= 1168 1.00D-06 EigRej= 7.71D-07 NBFU= 1168 Defaulting to unpruned grid for atomic number 53. ExpMin= 3.59D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 85290672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 5325. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 5329 5163. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 5325. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 5329 5163. Error on total polarization charges = 0.03458 SCF Done: E(RwB97XD) = -5993.40630475 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0340 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.59D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. GSVD: LWork= -7728 too small for GESVD, short by 36540 words or 36540 for optimal perf. Range of M.O.s used for correlation: 85 1168 NBasis= 1191 NAE= 221 NBE= 221 NFC= 84 NFV= 0 NROrb= 1084 NOA= 137 NOB= 137 NVA= 947 NVB= 947 **** Warning!!: The largest alpha MO coefficient is 0.10705883D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 85290672. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 5332. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 5326 2534. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 5332. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3090 2262. Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 120 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 120 NMult 0 NNew 120 CISAX will form 32 AO SS matrices at one time. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. New state 1 was old state 2 New state 2 was old state 3 New state 3 was old state 1 New state 4 was old state 10 New state 5 was old state 11 New state 6 was old state 49 New state 7 was old state 22 New state 8 was old state 30 New state 9 was old state 32 New state 10 was old state 57 New state 11 was old state 28 New state 12 was old state 4 New state 13 was old state 6 New state 14 was old state 7 New state 15 was old state 12 New state 16 was old state 5 New state 17 was old state 15 New state 19 was old state 16 New state 20 was old state 8 New state 21 was old state 9 New state 22 was old state 51 New state 23 was old state 47 New state 24 was old state 20 New state 25 was old state 52 New state 26 was old state 23 New state 27 was old state 31 New state 28 was old state 53 New state 29 was old state 38 New state 30 was old state 42 Iteration 2 Dimension 180 NMult 120 NNew 60 New state 5 was old state 6 New state 6 was old state 5 New state 12 was old state 15 New state 13 was old state 17 New state 14 was old state 18 New state 15 was old state 19 New state 16 was old state 12 New state 17 was old state 22 New state 18 was old state 13 New state 19 was old state 14 New state 20 was old state 16 New state 21 was old state 24 New state 22 was old state 26 New state 23 was old state 20 New state 24 was old state 21 New state 25 was old state 23 New state 26 was old state 25 New state 27 was old state 28 New state 28 was old state 27 Iteration 3 Dimension 240 NMult 180 NNew 60 New state 28 was old state 29 New state 29 was old state 28 Iteration 4 Dimension 300 NMult 240 NNew 60 New state 29 was old state 30 New state 30 was old state 29 Iteration 5 Dimension 360 NMult 300 NNew 60 Iteration 6 Dimension 402 NMult 360 NNew 42 Iteration 7 Dimension 428 NMult 402 NNew 26 Iteration 8 Dimension 442 NMult 428 NNew 14 Iteration 9 Dimension 446 NMult 442 NNew 4 Iteration 10 Dimension 450 NMult 446 NNew 4 Iteration 11 Dimension 454 NMult 450 NNew 4 Iteration 12 Dimension 456 NMult 454 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 1.1010 -0.1999 -0.5368 1.5403 0.1385 2 -0.7760 0.0802 0.2496 0.6708 0.0619 3 0.8619 -0.3599 -0.5764 1.2046 0.1114 4 -0.5122 -0.6387 0.4060 0.8350 0.0782 5 -0.0579 0.5187 -0.2344 0.3274 0.0315 6 -0.8795 -0.7215 0.2932 1.3801 0.1331 7 0.7153 0.3285 0.1772 0.6510 0.0634 8 0.1798 0.1386 0.0449 0.0536 0.0054 9 0.2373 0.1547 -0.0033 0.0802 0.0083 10 0.0927 -0.2089 0.3761 0.1937 0.0204 11 -0.6752 0.2161 -0.0910 0.5109 0.0539 12 -0.6307 -0.3067 0.1778 0.5235 0.0573 13 0.5522 -0.6851 0.1983 0.8136 0.0893 14 0.0642 0.2836 0.3912 0.2376 0.0262 15 0.3933 0.0390 0.0995 0.1661 0.0183 16 -0.5046 -0.2088 0.2489 0.3602 0.0415 17 -0.7180 -0.9055 0.2423 1.3942 0.1644 18 0.7401 0.4895 -0.1210 0.8020 0.0959 19 0.1076 -0.0854 -0.1137 0.0318 0.0038 20 -0.0384 1.8861 0.3000 3.6488 0.4474 21 0.7920 -1.1381 0.3301 2.0314 0.2502 22 1.9984 0.1700 0.4915 4.2640 0.5289 23 0.3674 -0.2550 -0.2290 0.2524 0.0319 24 0.2945 -0.0171 0.0850 0.0942 0.0120 25 0.6785 -0.0441 -0.8531 1.1901 0.1549 26 0.3035 -0.2256 -0.6959 0.6273 0.0820 27 0.2981 -0.8033 0.4955 0.9797 0.1293 28 0.4641 0.6421 0.3734 0.7671 0.1015 29 -0.0983 -0.1645 -0.0864 0.0442 0.0059 30 0.2623 0.0524 0.3070 0.1658 0.0224 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.1499 0.0256 0.0743 0.0287 0.1417 2 0.1024 -0.0106 -0.0332 0.0117 0.0564 3 -0.1221 0.0471 0.0801 0.0235 0.1132 4 0.0703 0.0855 -0.0589 0.0157 0.0746 5 0.0099 -0.0663 0.0311 0.0055 0.0252 6 0.1218 0.1035 -0.0516 0.0282 0.1301 7 -0.0972 -0.0509 -0.0352 0.0133 0.0606 8 -0.0224 -0.0214 -0.0085 0.0010 0.0045 9 -0.0348 -0.0243 0.0026 0.0018 0.0078 10 -0.0128 0.0302 -0.0637 0.0051 0.0217 11 0.1031 -0.0321 0.0113 0.0118 0.0497 12 0.1098 0.0563 -0.0338 0.0164 0.0664 13 -0.0976 0.1211 -0.0357 0.0255 0.1031 14 -0.0106 -0.0508 -0.0721 0.0079 0.0318 15 -0.0691 -0.0077 -0.0181 0.0052 0.0208 16 0.0853 0.0358 -0.0437 0.0105 0.0404 17 0.1259 0.1556 -0.0413 0.0418 0.1574 18 -0.1292 -0.0848 0.0236 0.0244 0.0908 19 -0.0167 0.0179 0.0222 0.0011 0.0040 20 0.0025 -0.3331 -0.0578 0.1143 0.4144 21 -0.1380 0.2077 -0.0598 0.0658 0.2373 22 -0.3613 -0.0252 -0.0903 0.1393 0.4993 23 -0.0686 0.0476 0.0442 0.0089 0.0314 24 -0.0558 0.0033 -0.0155 0.0034 0.0118 25 -0.1337 0.0083 0.1681 0.0462 0.1578 26 -0.0582 0.0436 0.1367 0.0240 0.0815 27 -0.0598 0.1594 -0.0982 0.0386 0.1301 28 -0.0920 -0.1275 -0.0757 0.0305 0.1023 29 0.0185 0.0361 0.0109 0.0018 0.0059 30 -0.0541 -0.0141 -0.0659 0.0075 0.0245 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.3411 -0.8246 1.6521 2 -0.3057 0.7117 0.1361 3 0.5864 -0.5821 -3.2030 4 0.0189 1.0247 -0.6120 5 -0.2163 -0.8802 -0.8984 6 -0.4875 1.0963 0.7206 7 0.5416 -0.6657 -0.5656 8 -0.3028 -0.2083 0.5360 9 0.2412 -0.3903 -1.4389 10 0.8345 0.1296 -1.1160 11 -0.8348 0.3190 -1.0975 12 0.2487 -0.7419 0.1132 13 -0.6767 -0.6157 -0.1729 14 -0.1290 0.1261 0.4940 15 -0.2132 0.0539 -0.3238 16 -0.8672 0.7877 3.9098 17 0.6726 1.7960 -2.6466 18 0.3748 -1.2925 -0.0697 19 0.3269 -0.7573 0.5452 20 -0.0159 -1.8733 0.3260 21 1.6011 1.3993 0.6865 22 2.3545 -0.8707 0.6058 23 0.4145 0.2338 0.0018 24 0.4093 0.2322 -0.1175 25 -0.1816 -0.6916 -0.0592 26 0.4566 0.2034 0.7929 27 0.4865 1.6175 1.8358 28 -0.3764 1.5237 -1.6762 29 0.2346 0.1197 0.2228 30 0.2095 -0.5780 0.5519 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -1.9667 0.3820 -0.0690 0.0339 0.8636 -0.0943 2 0.8839 -0.3833 0.2136 -0.1641 -0.5427 0.0395 3 -1.5094 0.3384 -0.0356 -0.2399 0.8197 -0.1644 4 0.8598 -0.1455 -0.0024 -0.0407 -0.6076 -0.0135 5 -1.1590 0.3424 0.0574 0.1121 0.5530 0.1806 6 0.4146 0.0326 0.0149 -0.2065 -0.3002 -0.0450 7 -0.6810 0.4488 -0.0222 -0.0187 0.1505 -0.0232 8 0.0396 -0.0653 -0.0837 -0.0084 0.1123 -0.0658 9 0.0104 -0.0227 0.1957 0.1829 0.1323 0.0092 10 0.5229 -0.1823 0.0470 -0.0130 -0.1710 0.2532 11 -0.4143 -0.0405 0.0362 0.2108 -0.0348 -0.3278 12 -1.1896 -0.2708 0.2852 -0.5731 0.2665 -0.0007 13 0.4453 0.3177 -0.0918 -0.3625 0.0902 -0.1373 14 -0.1556 0.7395 -0.1444 -1.0450 0.0343 -0.3155 15 -0.5445 -1.1578 0.1671 0.1252 -0.3034 -0.0241 16 1.0791 0.1069 -0.0431 0.1400 -0.3954 -0.0393 17 1.2675 -0.5246 0.2036 -0.3368 -1.2082 0.1511 18 0.0517 0.3845 -0.1750 -0.3471 0.5824 0.2936 19 0.5562 0.0711 -0.2449 0.4714 0.3789 -0.0224 20 0.5386 -0.3547 0.4580 0.8308 0.3825 -0.1703 21 1.3868 -0.2865 -0.2095 -0.4854 -0.7038 0.6475 22 0.7200 -0.0746 -0.0134 0.1275 0.1271 0.8194 23 -0.6921 -0.1399 0.0624 -0.0983 0.1227 -0.0380 24 0.2490 -0.1510 0.1128 -0.2461 -0.1895 0.1560 25 -3.3150 0.2752 -0.5142 -0.2670 1.5673 -0.2103 26 1.4696 -1.5731 0.4459 -1.0012 -0.2090 -0.5193 27 -2.9317 0.5340 0.4491 2.0652 -0.6381 -0.3024 28 -1.9085 -0.1432 0.8146 -1.5229 -0.8540 0.3791 29 1.0096 -0.6610 0.1330 -0.4252 0.3433 0.2013 30 0.2548 -0.1568 -0.0031 0.7153 0.3795 -0.3761 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 215.2850 486.4507 99.6141 267.1166 61.26 2 -31.4978 -95.1461 -94.8819 -73.8419 120.63 3 -871.6847 -736.5395 -205.1139 -604.4460 134.48 4 447.9584 85.6012 95.4723 209.6773 33.39 5 173.0096 -77.8856 43.4965 46.2068 72.55 6 288.6804 -275.4947 69.7673 27.6510 85.86 7 150.3848 -75.4162 -69.5162 1.8175 89.46 8 5.5336 8.4743 17.1244 10.3774 71.29 9 21.3561 -29.5014 -4.1050 -4.0834 92.40 10 181.5911 126.2057 -19.5325 96.0881 50.14 11 -47.6797 -300.7728 -137.1600 -161.8708 135.01 12 -88.7377 8.6870 1.3502 -26.2335 100.41 13 -142.5311 156.0843 -23.5930 -3.3466 90.90 14 74.9961 -227.2891 -21.6299 -57.9743 150.51 15 1.7801 52.4483 32.0727 28.7670 44.15 16 -274.8486 -494.6631 -115.6472 -295.0530 121.22 17 1180.5868 398.1033 313.9840 630.8914 44.85 18 293.8548 -157.3707 97.9556 78.1466 73.60 19 4.3102 -6.7568 -24.6655 -9.0374 102.25 20 1316.0829 55.1838 955.4446 775.5704 19.73 21 812.7789 -727.9423 24.5580 36.4648 87.14 22 -77.9881 -2261.4101 -1018.3852 -1119.2611 156.42 23 1.9277 -39.9484 -26.2203 -21.4137 112.51 24 13.0513 -62.3051 -25.9924 -25.0821 136.04 25 -133.2788 158.2453 6.2140 10.3935 86.80 26 -18.9089 448.6243 -102.7508 108.9882 51.32 27 -41.8629 20.5923 194.7071 57.8122 84.32 28 -108.5990 20.2382 -28.2706 -38.8771 94.69 29 -18.1053 26.6531 30.4952 13.0143 40.04 30 -121.9357 34.4376 -50.2961 -45.9314 123.65 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 265.5975 -116.5449 627.1867 258.7464 2 -167.7535 -40.3735 -24.0165 -77.3811 3 -357.3637 -148.1511 -1305.6342 -603.7163 4 6.8450 462.7843 175.7010 215.1101 5 -8.8587 322.8844 -148.9276 55.0327 6 -303.1959 559.3597 -149.3882 35.5919 7 -273.9842 154.6410 70.8776 -16.1552 8 38.5006 20.4225 -17.0195 13.9679 9 -40.4672 42.6932 -3.4001 -0.3914 10 -54.6965 19.1519 296.8522 87.1025 11 -398.5956 -48.7505 -70.6632 -172.6698 12 110.9081 -160.9167 -14.2362 -21.4149 13 264.2434 -298.2853 24.2483 -3.2645 14 5.8527 -25.2857 -136.6891 -52.0407 15 59.3063 -1.4866 22.7805 26.8667 16 -309.4211 116.2975 -688.2972 -293.8069 17 341.5311 1150.0355 453.4401 648.3355 18 -196.1705 447.4063 -5.9666 81.7564 19 -24.8705 -45.7159 43.8272 -8.9197 20 -0.4329 2498.5876 -69.1453 809.6698 21 -896.6770 1126.1523 -160.2669 23.0695 22 -3327.3217 104.6677 -210.5754 -1144.4098 23 -107.6903 42.1660 0.2961 -21.7428 24 -85.2206 2.8097 7.0613 -25.1165 25 87.1375 -21.5675 -35.7031 9.9556 26 -98.0129 32.4502 390.1932 108.2102 27 -102.5353 918.8808 -643.3089 57.6788 28 123.5547 -691.8408 442.6012 -41.8950 29 16.3037 13.9263 13.6092 14.6130 30 -38.8712 21.4037 -119.8137 -45.7604 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.1651 -0.0051 -0.0399 0.2101 0.1401 2 -0.0795 -0.0008 -0.0083 0.0886 0.0591 3 -0.1052 -0.0170 -0.0462 0.1684 0.1122 4 -0.0360 -0.0546 -0.0239 0.1146 0.0764 5 -0.0006 -0.0344 -0.0073 0.0422 0.0282 6 -0.1071 -0.0747 -0.0151 0.1970 0.1313 7 -0.0695 -0.0167 -0.0062 0.0925 0.0617 8 -0.0040 -0.0030 -0.0004 0.0074 0.0049 9 -0.0083 -0.0038 -0.0000 0.0120 0.0080 10 -0.0012 -0.0063 -0.0240 0.0315 0.0210 11 -0.0696 -0.0069 -0.0010 0.0776 0.0517 12 -0.0692 -0.0173 -0.0060 0.0925 0.0617 13 -0.0539 -0.0830 -0.0071 0.1440 0.0960 14 -0.0007 -0.0144 -0.0282 0.0433 0.0289 15 -0.0272 -0.0003 -0.0018 0.0293 0.0195 16 -0.0430 -0.0075 -0.0109 0.0614 0.0409 17 -0.0904 -0.1409 -0.0100 0.2413 0.1608 18 -0.0957 -0.0415 -0.0029 0.1400 0.0933 19 -0.0018 -0.0015 -0.0025 0.0059 0.0039 20 -0.0001 -0.6283 -0.0173 0.6458 0.4305 21 -0.1093 -0.2364 -0.0198 0.3654 0.2436 22 -0.7221 -0.0043 -0.0444 0.7707 0.5138 23 -0.0252 -0.0121 -0.0101 0.0475 0.0316 24 -0.0164 -0.0001 -0.0013 0.0178 0.0119 25 -0.0907 -0.0004 -0.1434 0.2345 0.1563 26 -0.0177 -0.0098 -0.0951 0.1226 0.0817 27 -0.0178 -0.1281 -0.0487 0.1946 0.1297 28 -0.0427 -0.0819 -0.0283 0.1529 0.1019 29 -0.0018 -0.0059 -0.0009 0.0087 0.0058 30 -0.0142 -0.0007 -0.0202 0.0352 0.0234 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 3.6710 eV 337.74 nm f=0.1385 =0.000 215 -> 223 0.13381 217 -> 223 0.12100 217 -> 224 -0.12080 218 -> 222 -0.27307 218 -> 224 -0.10188 219 -> 222 0.12867 219 -> 223 -0.10767 220 -> 222 0.16454 220 -> 223 -0.10951 220 -> 224 0.10839 221 -> 222 0.32188 221 -> 223 -0.22874 221 -> 224 0.20939 221 -> 225 -0.11386 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -5993.27139815 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 3.7652 eV 329.29 nm f=0.0619 =0.000 210 -> 223 -0.12052 215 -> 222 -0.11445 219 -> 222 0.37752 219 -> 223 -0.30260 219 -> 224 0.23106 219 -> 225 -0.15638 220 -> 222 -0.14349 220 -> 223 0.10238 221 -> 222 -0.16383 221 -> 223 0.10830 221 -> 224 -0.10775 Excited State 3: Singlet-A 3.7740 eV 328.52 nm f=0.1114 =0.000 211 -> 223 0.14634 217 -> 222 -0.26328 217 -> 224 0.15781 218 -> 222 0.33059 220 -> 222 -0.13876 221 -> 222 0.23992 221 -> 223 -0.19954 221 -> 224 0.12332 Excited State 4: Singlet-A 3.8237 eV 324.25 nm f=0.0782 =0.000 217 -> 222 -0.14191 218 -> 222 0.15253 220 -> 222 0.39645 220 -> 223 -0.30602 220 -> 224 0.25292 220 -> 225 -0.15392 221 -> 222 -0.13544 221 -> 223 0.10270 Excited State 5: Singlet-A 3.9229 eV 316.05 nm f=0.0315 =0.000 209 -> 222 -0.13539 211 -> 222 0.14775 211 -> 224 -0.26093 215 -> 222 -0.19358 217 -> 222 0.27123 217 -> 223 -0.13006 217 -> 225 0.12445 218 -> 222 0.12288 218 -> 224 0.21789 221 -> 223 -0.10696 Excited State 6: Singlet-A 3.9356 eV 315.03 nm f=0.1331 =0.000 208 -> 223 0.11824 211 -> 222 0.30452 211 -> 223 0.10484 215 -> 224 0.12056 217 -> 222 -0.18988 217 -> 223 -0.11029 217 -> 224 -0.13967 217 -> 225 0.11590 218 -> 222 -0.13032 218 -> 223 0.24072 219 -> 222 -0.10164 221 -> 222 -0.10315 Excited State 7: Singlet-A 3.9729 eV 312.08 nm f=0.0634 =0.000 209 -> 224 0.14492 211 -> 222 0.22701 215 -> 222 0.23168 215 -> 223 -0.10076 215 -> 224 0.18055 216 -> 222 0.11228 217 -> 223 -0.22476 218 -> 223 -0.20203 218 -> 225 -0.13269 219 -> 222 0.16013 219 -> 223 -0.11183 219 -> 224 0.10597 Excited State 8: Singlet-A 4.1404 eV 299.45 nm f=0.0054 =0.000 207 -> 222 0.25826 207 -> 223 0.22297 207 -> 224 -0.10572 207 -> 225 -0.12627 208 -> 222 0.38781 208 -> 223 0.29559 208 -> 224 -0.12432 208 -> 225 -0.15655 Excited State 9: Singlet-A 4.2353 eV 292.74 nm f=0.0083 =0.000 207 -> 223 0.11121 209 -> 224 0.15152 210 -> 222 0.36913 210 -> 223 -0.33074 210 -> 224 0.14519 210 -> 225 -0.15386 219 -> 222 -0.14673 Excited State 10: Singlet-A 4.2930 eV 288.80 nm f=0.0204 =0.000 204 -> 224 0.10632 206 -> 224 -0.11499 206 -> 225 0.11797 207 -> 222 0.24099 208 -> 222 -0.20493 209 -> 222 -0.22564 209 -> 223 0.20181 209 -> 224 0.19744 210 -> 223 0.11898 210 -> 224 -0.13247 210 -> 225 0.12382 215 -> 224 -0.10687 Excited State 11: Singlet-A 4.3077 eV 287.82 nm f=0.0539 =0.000 204 -> 222 0.11086 206 -> 224 0.16593 207 -> 222 0.23737 207 -> 223 0.10977 207 -> 224 0.24004 208 -> 224 -0.13259 209 -> 222 0.28776 209 -> 224 0.13731 209 -> 225 0.14674 211 -> 224 0.12149 215 -> 222 -0.12137 218 -> 224 0.18196 Excited State 12: Singlet-A 4.4670 eV 277.56 nm f=0.0573 =0.000 211 -> 222 -0.12201 212 -> 222 0.42942 212 -> 223 0.12383 212 -> 224 -0.27884 213 -> 222 0.25503 213 -> 224 -0.14791 Excited State 13: Singlet-A 4.4821 eV 276.62 nm f=0.0893 =0.000 212 -> 222 0.22944 212 -> 223 0.12967 213 -> 222 -0.29639 213 -> 223 -0.30470 213 -> 224 -0.15956 214 -> 222 0.31973 214 -> 223 -0.12345 Excited State 14: Singlet-A 4.4998 eV 275.54 nm f=0.0262 =0.000 212 -> 222 0.14310 212 -> 223 0.10194 213 -> 222 -0.23612 214 -> 222 -0.22387 214 -> 223 0.25821 215 -> 224 -0.11450 216 -> 222 0.28534 216 -> 223 -0.13198 216 -> 224 0.23921 Excited State 15: Singlet-A 4.5015 eV 275.43 nm f=0.0183 =0.000 213 -> 222 0.22520 214 -> 222 0.21380 214 -> 223 -0.25138 215 -> 222 -0.20694 215 -> 223 0.12992 216 -> 222 0.28182 216 -> 223 -0.10311 216 -> 224 0.28913 Excited State 16: Singlet-A 4.7049 eV 263.52 nm f=0.0415 =0.000 204 -> 223 0.16189 204 -> 224 0.17429 205 -> 222 0.12313 205 -> 224 -0.14989 206 -> 222 0.31045 218 -> 222 -0.14255 221 -> 223 0.22830 221 -> 224 0.29768 221 -> 226 -0.18097 Excited State 17: Singlet-A 4.8136 eV 257.57 nm f=0.1644 =0.000 204 -> 223 -0.11291 205 -> 222 -0.18760 205 -> 223 -0.10450 205 -> 224 0.12250 206 -> 222 -0.18739 218 -> 222 0.15990 221 -> 223 0.29651 221 -> 224 0.30156 221 -> 226 -0.19831 221 -> 229 -0.10620 Excited State 18: Singlet-A 4.8820 eV 253.96 nm f=0.0959 =0.000 204 -> 222 0.10451 220 -> 223 0.39144 220 -> 224 0.39474 220 -> 226 -0.25565 220 -> 229 -0.14059 Excited State 19: Singlet-A 4.9250 eV 251.74 nm f=0.0038 =0.000 219 -> 223 0.39209 219 -> 224 0.41795 219 -> 226 -0.27068 219 -> 229 -0.15339 Excited State 20: Singlet-A 5.0052 eV 247.71 nm f=0.4474 =0.000 205 -> 222 0.27411 206 -> 222 -0.13298 206 -> 223 0.11309 206 -> 224 -0.10980 207 -> 223 -0.13046 208 -> 223 0.11436 211 -> 223 0.12923 215 -> 225 0.10095 217 -> 222 0.11965 218 -> 223 -0.27161 218 -> 224 0.11717 221 -> 222 0.21810 221 -> 223 0.20006 221 -> 225 0.12587 Excited State 21: Singlet-A 5.0282 eV 246.58 nm f=0.2502 =0.000 204 -> 222 0.17277 205 -> 222 -0.16321 206 -> 224 0.17153 218 -> 224 -0.16066 221 -> 222 0.37323 221 -> 223 0.22966 221 -> 224 -0.22449 221 -> 225 0.18469 Excited State 22: Singlet-A 5.0630 eV 244.88 nm f=0.5289 =0.000 204 -> 222 0.29069 206 -> 223 0.14545 206 -> 224 0.11784 207 -> 224 0.10138 211 -> 224 -0.12455 217 -> 222 0.10288 218 -> 223 -0.15986 218 -> 224 -0.27386 221 -> 222 -0.22887 221 -> 224 0.16305 Excited State 23: Singlet-A 5.1570 eV 240.42 nm f=0.0319 =0.000 220 -> 222 0.48012 220 -> 223 0.26058 220 -> 224 -0.29224 220 -> 225 0.22079 Excited State 24: Singlet-A 5.1827 eV 239.23 nm f=0.0120 =0.000 219 -> 222 0.48970 219 -> 223 0.26662 219 -> 224 -0.29695 219 -> 225 0.22403 Excited State 25: Singlet-A 5.3109 eV 233.45 nm f=0.1549 =0.000 221 -> 224 0.22443 221 -> 226 0.20031 221 -> 227 0.16983 221 -> 229 0.33078 221 -> 230 -0.13034 221 -> 233 0.18271 221 -> 234 -0.16502 221 -> 236 0.10234 221 -> 237 -0.11713 221 -> 238 0.16940 221 -> 239 0.19006 Excited State 26: Singlet-A 5.3377 eV 232.28 nm f=0.0820 =0.000 203 -> 222 -0.15155 211 -> 222 -0.13652 211 -> 223 -0.10813 215 -> 223 0.22763 215 -> 224 0.10168 217 -> 223 -0.18084 217 -> 224 0.26681 218 -> 225 -0.25965 218 -> 226 -0.11572 Excited State 27: Singlet-A 5.3876 eV 230.13 nm f=0.1293 =0.000 220 -> 224 0.23560 220 -> 226 0.15878 220 -> 227 0.16023 220 -> 229 0.30479 220 -> 230 -0.12296 220 -> 233 0.18027 220 -> 234 -0.15784 220 -> 236 0.10139 220 -> 237 -0.13227 220 -> 238 0.17709 220 -> 239 0.22637 Excited State 28: Singlet-A 5.4023 eV 229.50 nm f=0.1015 =0.000 219 -> 224 0.25140 219 -> 226 0.16489 219 -> 227 0.16682 219 -> 229 0.31464 219 -> 230 -0.12660 219 -> 233 0.18585 219 -> 234 -0.16548 219 -> 236 0.11013 219 -> 237 -0.14123 219 -> 238 0.18642 219 -> 239 0.24374 Excited State 29: Singlet-A 5.4663 eV 226.82 nm f=0.0059 =0.000 205 -> 222 -0.12276 209 -> 224 0.15165 211 -> 223 0.11828 211 -> 224 -0.10376 211 -> 225 -0.10224 211 -> 226 -0.17261 214 -> 224 0.12411 215 -> 224 0.17062 217 -> 223 0.32207 217 -> 224 0.15979 217 -> 225 -0.10942 217 -> 226 -0.11993 217 -> 228 -0.10917 218 -> 226 -0.10851 Excited State 30: Singlet-A 5.5246 eV 224.42 nm f=0.0224 =0.000 205 -> 222 0.16931 209 -> 226 -0.12850 210 -> 223 -0.10627 211 -> 223 -0.19362 211 -> 224 0.14432 215 -> 222 0.12345 215 -> 223 -0.12840 215 -> 225 -0.13471 215 -> 226 -0.14708 217 -> 222 0.14246 218 -> 223 0.26340 218 -> 224 0.10091 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 30 LETran= 550. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.07874 -89.07802 -89.07726 -89.07678 -89.07616 Alpha occ. eigenvalues -- -89.07578 -89.07188 -89.06726 -24.86013 -24.85961 Alpha occ. eigenvalues -- -24.85928 -24.85925 -24.85914 -24.85858 -24.85848 Alpha occ. eigenvalues -- -24.85806 -24.85805 -24.85727 -24.85683 -24.85651 Alpha occ. eigenvalues -- -24.85621 -24.85581 -24.85534 -24.85425 -10.42608 Alpha occ. eigenvalues -- -10.42508 -10.42464 -10.42446 -10.42442 -10.42433 Alpha occ. eigenvalues -- -10.42383 -10.42363 -10.42349 -10.42330 -10.42165 Alpha occ. eigenvalues -- -10.42154 -10.41927 -10.41910 -10.41854 -10.41801 Alpha occ. eigenvalues -- -10.37644 -10.37605 -10.37433 -10.37382 -10.37340 Alpha occ. eigenvalues -- -10.37261 -10.37174 -10.36833 -8.11675 -8.11630 Alpha occ. eigenvalues -- -8.11548 -8.11506 -8.11450 -8.11415 -8.10943 Alpha occ. eigenvalues -- -8.10563 -6.87279 -6.06677 -6.06633 -6.06559 Alpha occ. eigenvalues -- -6.06513 -6.06469 -6.06429 -6.06274 -6.06218 Alpha occ. eigenvalues -- -6.06143 -6.06088 -6.06032 -6.06003 -6.05956 Alpha occ. eigenvalues -- -6.05551 -6.05543 -6.05451 -6.05412 -6.05313 Alpha occ. eigenvalues -- -6.05290 -6.05218 -6.05182 -6.05163 -6.04690 Alpha occ. eigenvalues -- -6.04359 -4.86154 -4.86107 -4.86101 -1.93051 Alpha occ. eigenvalues -- -1.93037 -1.93033 -1.92994 -1.92993 -1.38380 Alpha occ. eigenvalues -- -1.38288 -1.38220 -1.38160 -1.38141 -1.38093 Alpha occ. eigenvalues -- -1.38014 -1.37983 -1.36869 -1.36789 -1.36734 Alpha occ. eigenvalues -- -1.36611 -1.36600 -1.36537 -1.36492 -1.36477 Alpha occ. eigenvalues -- -1.03538 -1.03298 -1.03184 -1.02920 -0.97728 Alpha occ. eigenvalues -- -0.96652 -0.96339 -0.93980 -0.93247 -0.89951 Alpha occ. eigenvalues -- -0.89931 -0.89898 -0.89747 -0.89571 -0.89510 Alpha occ. eigenvalues -- -0.85539 -0.85136 -0.80874 -0.80675 -0.77370 Alpha occ. eigenvalues -- -0.77317 -0.77130 -0.77013 -0.76838 -0.76658 Alpha occ. eigenvalues -- -0.74641 -0.74553 -0.74077 -0.70258 -0.69995 Alpha occ. eigenvalues -- -0.69940 -0.69750 -0.69654 -0.69260 -0.68602 Alpha occ. eigenvalues -- -0.68574 -0.68302 -0.67847 -0.67664 -0.67464 Alpha occ. eigenvalues -- -0.67260 -0.65533 -0.65455 -0.65184 -0.65125 Alpha occ. eigenvalues -- -0.63274 -0.62917 -0.62770 -0.62444 -0.62075 Alpha occ. eigenvalues -- -0.61981 -0.61800 -0.61704 -0.60910 -0.60790 Alpha occ. eigenvalues -- -0.60642 -0.60578 -0.58764 -0.58527 -0.58471 Alpha occ. eigenvalues -- -0.58173 -0.58085 -0.57830 -0.57778 -0.57632 Alpha occ. eigenvalues -- -0.57494 -0.57427 -0.57070 -0.55992 -0.55407 Alpha occ. eigenvalues -- -0.55290 -0.55110 -0.55100 -0.54991 -0.53004 Alpha occ. eigenvalues -- -0.52826 -0.52745 -0.52675 -0.52399 -0.52344 Alpha occ. eigenvalues -- -0.51065 -0.50424 -0.50338 -0.50241 -0.50066 Alpha occ. eigenvalues -- -0.50029 -0.49681 -0.49584 -0.49112 -0.48699 Alpha occ. eigenvalues -- -0.48627 -0.48384 -0.48199 -0.47476 -0.45608 Alpha occ. eigenvalues -- -0.45452 -0.43198 -0.39727 -0.38425 -0.38230 Alpha occ. eigenvalues -- -0.37944 -0.36896 -0.36780 -0.36527 -0.36247 Alpha occ. eigenvalues -- -0.35542 -0.35253 -0.35225 -0.35104 -0.34990 Alpha occ. eigenvalues -- -0.34814 -0.34391 -0.33282 -0.29459 -0.29396 Alpha occ. eigenvalues -- -0.29083 Alpha virt. eigenvalues -- -0.05755 -0.03702 -0.03430 0.00101 0.00581 Alpha virt. eigenvalues -- 0.02464 0.02669 0.02843 0.03296 0.03460 Alpha virt. eigenvalues -- 0.03637 0.04035 0.04069 0.04759 0.05243 Alpha virt. eigenvalues -- 0.05974 0.06456 0.06882 0.07332 0.07447 Alpha virt. eigenvalues -- 0.07583 0.07684 0.07936 0.08286 0.08390 Alpha virt. eigenvalues -- 0.08498 0.08654 0.08884 0.09114 0.09524 Alpha virt. eigenvalues -- 0.09730 0.09808 0.10053 0.10148 0.10339 Alpha virt. eigenvalues -- 0.10424 0.10623 0.10931 0.11453 0.11731 Alpha virt. eigenvalues -- 0.11950 0.12067 0.12178 0.12559 0.12606 Alpha virt. eigenvalues -- 0.12850 0.12905 0.13521 0.13581 0.13661 Alpha virt. eigenvalues -- 0.13826 0.14029 0.14348 0.14671 0.14777 Alpha virt. eigenvalues -- 0.15383 0.15504 0.15825 0.15933 0.15990 Alpha virt. eigenvalues -- 0.16216 0.16569 0.16816 0.17007 0.17305 Alpha virt. eigenvalues -- 0.17387 0.17574 0.17761 0.17973 0.18033 Alpha virt. eigenvalues -- 0.18145 0.18185 0.18816 0.19002 0.19027 Alpha virt. eigenvalues -- 0.19201 0.19357 0.19572 0.19732 0.19862 Alpha virt. eigenvalues -- 0.20038 0.20150 0.20509 0.20843 0.20911 Alpha virt. eigenvalues -- 0.21037 0.21167 0.21300 0.21452 0.21483 Alpha virt. eigenvalues -- 0.21554 0.21835 0.21965 0.22430 0.22644 Alpha virt. eigenvalues -- 0.22660 0.23178 0.23419 0.23514 0.23637 Alpha virt. eigenvalues -- 0.23760 0.24021 0.24154 0.24458 0.24510 Alpha virt. eigenvalues -- 0.24942 0.24984 0.25348 0.25726 0.25734 Alpha virt. eigenvalues -- 0.25993 0.26218 0.26301 0.26441 0.26538 Alpha virt. eigenvalues -- 0.26730 0.26909 0.27170 0.27328 0.27412 Alpha virt. eigenvalues -- 0.27559 0.27726 0.27782 0.28122 0.28263 Alpha virt. eigenvalues -- 0.28365 0.28598 0.28657 0.28994 0.29042 Alpha virt. eigenvalues -- 0.29259 0.29338 0.29498 0.29831 0.29854 Alpha virt. eigenvalues -- 0.30147 0.30284 0.30539 0.30685 0.30884 Alpha virt. eigenvalues -- 0.31131 0.31291 0.31412 0.31467 0.31660 Alpha virt. eigenvalues -- 0.31808 0.32064 0.32132 0.32220 0.32556 Alpha virt. eigenvalues -- 0.32699 0.32723 0.32862 0.32987 0.33287 Alpha virt. eigenvalues -- 0.33570 0.33795 0.33913 0.34052 0.34299 Alpha virt. eigenvalues -- 0.34479 0.34706 0.35117 0.35277 0.35396 Alpha virt. eigenvalues -- 0.35561 0.36028 0.36220 0.36514 0.36663 Alpha virt. eigenvalues -- 0.37173 0.37543 0.37836 0.38072 0.38363 Alpha virt. eigenvalues -- 0.38644 0.38742 0.38869 0.39078 0.39273 Alpha virt. eigenvalues -- 0.39351 0.39822 0.39918 0.40016 0.40443 Alpha virt. eigenvalues -- 0.40493 0.40803 0.41171 0.41430 0.41653 Alpha virt. eigenvalues -- 0.41982 0.42153 0.42257 0.42327 0.42585 Alpha virt. eigenvalues -- 0.42670 0.42794 0.42947 0.43276 0.43696 Alpha virt. eigenvalues -- 0.43889 0.44050 0.44236 0.44622 0.44843 Alpha virt. eigenvalues -- 0.44944 0.45191 0.45375 0.45681 0.45834 Alpha virt. eigenvalues -- 0.45940 0.46361 0.46621 0.47252 0.47515 Alpha virt. eigenvalues -- 0.47655 0.47769 0.48047 0.48125 0.48588 Alpha virt. eigenvalues -- 0.48684 0.48932 0.49012 0.49175 0.49426 Alpha virt. eigenvalues -- 0.49479 0.49602 0.49710 0.50059 0.50291 Alpha virt. eigenvalues -- 0.50445 0.50620 0.50689 0.50924 0.51374 Alpha virt. eigenvalues -- 0.51526 0.51728 0.52051 0.52178 0.52421 Alpha virt. eigenvalues -- 0.52689 0.52799 0.52929 0.53122 0.53581 Alpha virt. eigenvalues -- 0.53962 0.54188 0.54552 0.55082 0.55321 Alpha virt. eigenvalues -- 0.55717 0.56000 0.56414 0.56832 0.57033 Alpha virt. eigenvalues -- 0.57137 0.57369 0.57556 0.57742 0.57954 Alpha virt. eigenvalues -- 0.58355 0.58737 0.58825 0.59295 0.59593 Alpha virt. eigenvalues -- 0.59961 0.60289 0.60929 0.61071 0.61882 Alpha virt. eigenvalues -- 0.62064 0.62324 0.62561 0.62840 0.63329 Alpha virt. eigenvalues -- 0.63841 0.64025 0.64200 0.64494 0.64697 Alpha virt. eigenvalues -- 0.64988 0.65344 0.65577 0.65996 0.66192 Alpha virt. eigenvalues -- 0.66472 0.66926 0.67057 0.67152 0.67500 Alpha virt. eigenvalues -- 0.67740 0.67762 0.67975 0.68624 0.68853 Alpha virt. eigenvalues -- 0.68985 0.69343 0.69479 0.69693 0.69854 Alpha virt. eigenvalues -- 0.70492 0.70661 0.71369 0.71480 0.71751 Alpha virt. eigenvalues -- 0.72088 0.72122 0.72548 0.72853 0.73036 Alpha virt. eigenvalues -- 0.73354 0.73613 0.74153 0.74593 0.74765 Alpha virt. eigenvalues -- 0.74889 0.75177 0.75224 0.75525 0.75670 Alpha virt. eigenvalues -- 0.75977 0.76333 0.76683 0.77006 0.77033 Alpha virt. eigenvalues -- 0.77407 0.78170 0.78739 0.79113 0.79253 Alpha virt. eigenvalues -- 0.79610 0.80315 0.80401 0.80775 0.80868 Alpha virt. eigenvalues -- 0.81302 0.82192 0.82435 0.82692 0.82899 Alpha virt. eigenvalues -- 0.83573 0.83988 0.84201 0.84695 0.85102 Alpha virt. eigenvalues -- 0.85630 0.85960 0.86350 0.86578 0.87322 Alpha virt. eigenvalues -- 0.87684 0.88157 0.88844 0.89238 0.89384 Alpha virt. eigenvalues -- 0.89697 0.90451 0.90989 0.91593 0.92136 Alpha virt. eigenvalues -- 0.92510 0.93084 0.93236 0.93974 0.94159 Alpha virt. eigenvalues -- 0.94245 0.94499 0.95088 0.95189 0.95610 Alpha virt. eigenvalues -- 0.96085 0.96354 0.96665 0.97369 0.97824 Alpha virt. eigenvalues -- 0.98221 0.98429 0.99207 0.99466 0.99944 Alpha virt. eigenvalues -- 1.00385 1.00480 1.00863 1.01607 1.02018 Alpha virt. eigenvalues -- 1.02572 1.03123 1.03328 1.04018 1.04113 Alpha virt. eigenvalues -- 1.04700 1.05018 1.05263 1.05436 1.05861 Alpha virt. eigenvalues -- 1.06568 1.06754 1.07057 1.07240 1.07810 Alpha virt. eigenvalues -- 1.08168 1.08538 1.08933 1.09413 1.09447 Alpha virt. eigenvalues -- 1.09943 1.10510 1.10788 1.11593 1.11988 Alpha virt. eigenvalues -- 1.12601 1.13155 1.13437 1.14142 1.14520 Alpha virt. eigenvalues -- 1.14867 1.15239 1.15655 1.15713 1.16286 Alpha virt. eigenvalues -- 1.16574 1.16763 1.17161 1.17358 1.18199 Alpha virt. eigenvalues -- 1.18420 1.18781 1.19019 1.19634 1.20061 Alpha virt. eigenvalues -- 1.20957 1.21076 1.21481 1.22020 1.22109 Alpha virt. eigenvalues -- 1.22857 1.23188 1.23416 1.23760 1.24063 Alpha virt. eigenvalues -- 1.25150 1.25205 1.25586 1.26019 1.26817 Alpha virt. eigenvalues -- 1.27170 1.27851 1.28367 1.28816 1.30272 Alpha virt. eigenvalues -- 1.31431 1.31973 1.32378 1.32890 1.33478 Alpha virt. eigenvalues -- 1.34068 1.34751 1.35820 1.38688 1.39183 Alpha virt. eigenvalues -- 1.39903 1.41447 1.42257 1.42641 1.43106 Alpha virt. eigenvalues -- 1.43511 1.44196 1.44703 1.44984 1.45442 Alpha virt. eigenvalues -- 1.46091 1.46294 1.47052 1.47387 1.47653 Alpha virt. eigenvalues -- 1.49871 1.50200 1.51067 1.51390 1.51633 Alpha virt. eigenvalues -- 1.51986 1.52198 1.52207 1.52360 1.52627 Alpha virt. eigenvalues -- 1.53042 1.53230 1.53339 1.53826 1.54265 Alpha virt. eigenvalues -- 1.54369 1.54810 1.54986 1.55555 1.55863 Alpha virt. eigenvalues -- 1.56158 1.56701 1.57793 1.58203 1.58596 Alpha virt. eigenvalues -- 1.58873 1.59178 1.59644 1.60004 1.61112 Alpha virt. eigenvalues -- 1.62216 1.62937 1.63179 1.63383 1.63732 Alpha virt. eigenvalues -- 1.63972 1.64521 1.64754 1.65184 1.65476 Alpha virt. eigenvalues -- 1.65674 1.65909 1.66580 1.66805 1.67493 Alpha virt. eigenvalues -- 1.67847 1.67929 1.68593 1.69159 1.69367 Alpha virt. eigenvalues -- 1.69916 1.70145 1.70612 1.70967 1.71101 Alpha virt. eigenvalues -- 1.71367 1.71446 1.71622 1.71871 1.72019 Alpha virt. eigenvalues -- 1.72241 1.72351 1.72752 1.73224 1.73654 Alpha virt. eigenvalues -- 1.74583 1.75679 1.75913 1.77515 1.78555 Alpha virt. eigenvalues -- 1.79088 1.80519 1.81044 1.81178 1.81691 Alpha virt. eigenvalues -- 1.82414 1.82594 1.83004 1.84194 1.84404 Alpha virt. eigenvalues -- 1.84743 1.84933 1.85271 1.85644 1.85939 Alpha virt. eigenvalues -- 1.86473 1.86801 1.87395 1.87977 1.88305 Alpha virt. eigenvalues -- 1.88404 1.88552 1.89269 1.89797 1.90420 Alpha virt. eigenvalues -- 1.91025 1.91576 1.91714 1.92231 1.92333 Alpha virt. eigenvalues -- 1.92686 1.92814 1.92911 1.93312 1.93555 Alpha virt. eigenvalues -- 1.94486 1.94524 1.95472 1.96157 1.96235 Alpha virt. eigenvalues -- 1.97533 1.98258 1.99161 1.99608 1.99692 Alpha virt. eigenvalues -- 2.00759 2.01728 2.02609 2.03279 2.05194 Alpha virt. eigenvalues -- 2.08948 2.09788 2.10441 2.12393 2.13940 Alpha virt. eigenvalues -- 2.13998 2.15008 2.15156 2.16148 2.16518 Alpha virt. eigenvalues -- 2.17559 2.17624 2.18596 2.18707 2.20196 Alpha virt. eigenvalues -- 2.20797 2.22190 2.22541 2.23054 2.23659 Alpha virt. eigenvalues -- 2.24037 2.24325 2.24739 2.25423 2.25449 Alpha virt. eigenvalues -- 2.26000 2.26310 2.27436 2.27896 2.28757 Alpha virt. eigenvalues -- 2.29163 2.30113 2.30204 2.30822 2.31295 Alpha virt. eigenvalues -- 2.31827 2.32252 2.32699 2.32790 2.33069 Alpha virt. eigenvalues -- 2.33209 2.33491 2.33666 2.33954 2.35017 Alpha virt. eigenvalues -- 2.35758 2.36900 2.38184 2.44323 2.44492 Alpha virt. eigenvalues -- 2.44923 2.45314 2.45447 2.45650 2.46212 Alpha virt. eigenvalues -- 2.47142 2.48126 2.48693 2.49267 2.49371 Alpha virt. eigenvalues -- 2.52172 2.52692 2.52833 2.53327 2.75335 Alpha virt. eigenvalues -- 2.75847 2.77745 2.82183 2.83297 2.84099 Alpha virt. eigenvalues -- 2.86389 2.86661 2.91040 2.91595 2.93411 Alpha virt. eigenvalues -- 2.93706 2.96002 2.96526 2.97788 2.98942 Alpha virt. eigenvalues -- 3.00140 3.00482 3.00886 3.01683 3.03433 Alpha virt. eigenvalues -- 3.03712 3.04207 3.04528 3.05266 3.08325 Alpha virt. eigenvalues -- 3.17441 3.17712 3.18423 3.18677 3.18848 Alpha virt. eigenvalues -- 3.19359 3.19576 3.19982 3.20618 3.20936 Alpha virt. eigenvalues -- 3.21100 3.21775 3.22170 3.23271 3.23880 Alpha virt. eigenvalues -- 3.24913 3.26274 3.27421 3.28231 3.28806 Alpha virt. eigenvalues -- 3.29400 3.29916 3.30372 3.30533 3.30877 Alpha virt. eigenvalues -- 3.31427 3.31965 3.32367 3.51323 3.52101 Alpha virt. eigenvalues -- 3.52801 3.53950 3.54646 3.56089 3.57149 Alpha virt. eigenvalues -- 3.57398 3.66504 3.77684 3.78204 3.78475 Alpha virt. eigenvalues -- 3.79444 3.81108 3.81518 3.81835 3.82079 Alpha virt. eigenvalues -- 3.84258 3.84369 3.84479 3.84610 3.85054 Alpha virt. eigenvalues -- 3.85194 3.85292 3.85489 3.85576 3.85765 Alpha virt. eigenvalues -- 3.85984 3.86082 3.86372 3.86502 3.86623 Alpha virt. eigenvalues -- 3.87502 3.88063 3.88248 3.88545 3.88628 Alpha virt. eigenvalues -- 3.88723 3.89136 3.89223 3.89589 3.91932 Alpha virt. eigenvalues -- 3.92079 3.92373 3.92858 4.01851 4.01977 Alpha virt. eigenvalues -- 4.02041 4.02509 4.02759 4.02942 4.03101 Alpha virt. eigenvalues -- 4.03288 4.04249 4.04600 4.05143 4.05976 Alpha virt. eigenvalues -- 4.06143 4.06329 4.06459 4.06620 4.07171 Alpha virt. eigenvalues -- 4.07349 4.07502 4.07580 4.07955 4.08219 Alpha virt. eigenvalues -- 4.08631 4.08776 4.08917 4.09036 4.09386 Alpha virt. eigenvalues -- 4.09505 4.13512 4.13615 4.13741 4.14322 Alpha virt. eigenvalues -- 4.24881 4.24998 4.25192 4.25746 4.25857 Alpha virt. eigenvalues -- 4.26001 4.26287 4.27087 4.83333 4.83986 Alpha virt. eigenvalues -- 4.84486 4.85221 4.90019 4.90663 4.91888 Alpha virt. eigenvalues -- 4.92906 4.93856 4.94236 4.94537 4.94663 Alpha virt. eigenvalues -- 5.01682 5.01875 5.02016 5.02729 5.03213 Alpha virt. eigenvalues -- 5.03770 5.04668 5.04981 6.42311 6.42514 Alpha virt. eigenvalues -- 6.42797 6.44895 6.45729 6.46139 6.46498 Alpha virt. eigenvalues -- 6.47136 6.47491 6.48005 6.48553 6.49440 Alpha virt. eigenvalues -- 6.50170 6.50677 6.51343 6.51757 6.52623 Alpha virt. eigenvalues -- 6.52853 6.54241 6.56465 6.57093 6.59166 Alpha virt. eigenvalues -- 6.59575 6.60986 6.61306 6.62085 6.62512 Alpha virt. eigenvalues -- 6.63198 6.65471 6.65855 6.66987 6.67174 Alpha virt. eigenvalues -- 6.68629 6.70223 6.70392 6.70905 6.85351 Alpha virt. eigenvalues -- 6.87425 6.88672 6.89622 6.94198 6.94538 Alpha virt. eigenvalues -- 6.95230 6.96218 6.98189 7.00963 7.01363 Alpha virt. eigenvalues -- 7.03021 7.99724 8.01047 8.02783 8.05649 Alpha virt. eigenvalues -- 8.08767 8.11449 8.12949 8.16808 17.48943 Alpha virt. eigenvalues -- 17.49622 17.50209 17.50428 17.50730 17.51415 Alpha virt. eigenvalues -- 17.52028 17.54060 17.54241 17.54449 17.54905 Alpha virt. eigenvalues -- 17.57175 17.57993 17.59250 17.59769 17.61587 Alpha virt. eigenvalues -- 17.63102 17.63605 17.64496 17.66268 17.67189 Alpha virt. eigenvalues -- 17.68890 17.69070 17.70516 23.49804 23.50869 Alpha virt. eigenvalues -- 23.51414 23.52156 23.91147 23.92330 23.93117 Alpha virt. eigenvalues -- 23.93769 24.00114 24.00782 24.01786 24.03941 Alpha virt. eigenvalues -- 24.09358 24.09927 24.10140 24.10658 24.10822 Alpha virt. eigenvalues -- 24.11379 24.11746 24.12800 24.20129 24.20424 Alpha virt. eigenvalues -- 24.20523 24.21801 59.14273 66.91356 66.91605 Alpha virt. eigenvalues -- 66.91873 66.92973 66.93151 66.93993 66.94167 Alpha virt. eigenvalues -- 66.94765 66.95317 66.95564 66.95848 66.96427 Alpha virt. eigenvalues -- 66.97532 66.98452 66.98892 66.99348 189.25008 Alpha virt. eigenvalues -- 189.26574 189.28651 189.32216 189.35400 189.38743 Alpha virt. eigenvalues -- 189.40458 189.44823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 22.962723 1.716980 2.339900 0.901354 -0.010240 -0.558498 2 S 1.716980 21.876574 -0.007276 -0.445568 -0.072112 -1.815731 3 C 2.339900 -0.007276 38.744505 3.059624 -0.234774 -13.073464 4 C 0.901354 -0.445568 3.059624 37.332754 0.713386 -9.366564 5 F -0.010240 -0.072112 -0.234774 0.713386 8.936285 -0.289594 6 C -0.558498 -1.815731 -13.073464 -9.366564 -0.289594 34.587312 7 F 0.003123 0.016048 0.054560 -0.227605 0.003601 0.507604 8 C -0.401775 -1.589450 -6.397428 -12.732828 -0.010794 -1.310543 9 S -0.048840 -0.375124 -2.302457 -0.137779 0.008293 2.148376 10 S -0.002844 -0.018548 -0.231364 -0.438912 -0.001710 1.189012 11 C 0.086332 0.023571 0.151883 0.984739 -0.000284 1.413509 12 C 0.014727 0.028739 0.218770 -0.131948 0.003369 -1.503117 13 F -0.000002 0.000003 -0.000446 -0.007369 -0.000000 -0.003357 14 C -0.004411 -0.002476 -0.009567 -0.111521 -0.000290 -0.138816 15 C -0.005388 0.005240 0.016238 0.277764 0.001479 -0.253740 16 C -0.039506 0.000432 -0.082618 0.015162 -0.003360 -0.453221 17 C -0.041949 -0.030259 0.027529 -0.406210 0.000435 0.079421 18 F -0.000076 0.000648 -0.007592 -0.033788 -0.000222 0.016196 19 F 0.000055 0.000227 -0.000022 -0.003039 0.000048 0.005615 20 F 0.000001 -0.000001 -0.000114 -0.000210 -0.000001 -0.001684 21 C -0.452887 -0.759922 -7.949636 0.544487 0.003309 -9.015843 22 C -3.570462 -0.665807 -7.750537 -12.300599 0.031233 4.399784 23 F -0.003513 -0.000447 -0.362331 -0.018085 0.000262 -0.033621 24 F 0.001179 0.004019 -0.011501 -0.020655 0.000075 0.020652 25 S 0.001376 0.001935 0.004029 0.007063 -0.000195 -0.123624 26 S 0.000733 -0.000876 -0.010546 0.001522 -0.000623 0.004281 27 C -0.026322 -0.034884 0.106207 -0.098873 -0.006320 0.211558 28 C -0.056469 -0.021661 -0.174258 -0.212833 -0.013934 0.291340 29 F -0.000099 -0.000205 0.002910 -0.011967 0.003630 0.001953 30 C -0.100015 0.006646 0.258192 0.400516 0.004662 -0.693857 31 F 0.001862 -0.001907 -0.002793 -0.010129 0.002516 0.010609 32 C 0.178968 0.051334 -0.206566 -0.142151 0.012217 0.223752 33 S -0.035252 -0.010079 0.038913 -0.033414 -0.000538 -0.001534 34 S -0.412284 -0.040095 0.029751 -0.021455 -0.000445 -0.016664 35 C -1.869376 -0.271104 0.018607 0.064191 -0.003040 -0.136946 36 C -0.996901 0.031269 -0.473039 0.154301 0.009912 0.194137 37 F -0.006092 -0.000066 0.001062 -0.000677 -0.000003 -0.000046 38 C -2.552809 -0.981175 -0.294640 -0.227607 0.000134 0.233012 39 C -5.199602 -1.573136 -5.061229 -0.399793 0.020540 1.428434 40 C 4.446719 1.606915 2.915919 0.018192 0.001695 -0.573843 41 C 0.046937 -0.226738 1.403279 0.053585 -0.022052 -0.639754 42 F 0.007821 0.002053 0.000724 0.000929 -0.000087 -0.009114 43 F -0.168621 -0.055993 -0.187380 0.020516 -0.002035 -0.003726 44 F 0.031616 -0.012072 0.003591 0.002041 -0.000012 -0.000147 45 C 0.057878 0.018642 -0.070225 -0.089905 0.002534 0.107400 46 C -0.007541 -0.005809 0.068259 0.155528 -0.001330 -0.114470 47 F 0.000001 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0.005362 0.276529 -0.026872 -0.301644 -6.341954 -6.242145 15 C 0.045382 0.117174 -0.277049 -1.560688 -5.637788 -3.565338 16 C 0.004806 0.983501 -0.663459 -3.113734 -16.110392 2.296670 17 C 0.014853 0.227727 0.769214 -2.244121 0.344129 -12.881526 18 F -0.003286 0.037443 -0.015325 -0.064481 -0.321905 -0.019619 19 F 0.000158 -0.003565 0.001532 0.009391 0.086618 0.015740 20 F -0.000088 0.002401 -0.001629 -0.004654 -0.071640 -0.270726 21 C 0.066200 -0.271706 -1.897711 -1.063251 0.157556 0.858694 22 C -0.007809 -4.319997 -1.450043 0.054006 -0.853986 -0.091942 23 F 0.000162 -0.041358 -0.000844 -0.001751 0.000518 0.000338 24 F -0.000032 -0.049304 -0.046912 -0.003833 0.008474 -0.010135 25 S 0.005789 0.126739 -0.035433 -0.482742 -2.460649 -1.203575 26 S -0.003627 0.011286 -0.004171 -0.027412 -0.199763 -0.040938 27 C -0.005430 -0.248363 0.058227 0.021492 -0.031158 -0.466029 28 C -0.002981 0.029525 -0.033340 -0.029392 -0.019246 0.315792 29 F 0.001368 0.004744 -0.000210 -0.000075 -0.003571 0.007657 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0.279421 0.126587 0.000406 -0.002002 41 C -0.349893 -0.024443 -2.187798 0.233714 -0.000200 0.004857 42 F 0.005064 0.000167 -0.008099 0.006173 0.000000 -0.000141 43 F 9.014382 -0.000410 -0.003440 0.000597 -0.000000 0.000000 44 F -0.000410 9.035863 0.000435 -0.000021 -0.000000 -0.000000 45 C -0.003440 0.000435 41.293363 -6.541334 -0.137567 0.526177 46 C 0.000597 -0.000021 -6.541334 38.838452 0.740623 -0.199942 47 F -0.000000 -0.000000 -0.137567 0.740623 9.007737 0.004075 48 F 0.000000 -0.000000 0.526177 -0.199942 0.004075 9.023077 49 I 0.000069 -0.000000 0.000006 -0.000063 0.000000 -0.000000 49 1 S -0.000087 2 S -0.016098 3 C -0.025956 4 C -0.034013 5 F 0.000565 6 C -0.032045 7 F -0.013540 8 C 0.133998 9 S 0.048422 10 S 0.036528 11 C -0.011755 12 C 0.019454 13 F 0.000861 14 C 0.005461 15 C -0.002728 16 C -0.005050 17 C -0.014255 18 F -0.000085 19 F -0.000004 20 F -0.000008 21 C -0.005071 22 C -0.038354 23 F 0.000516 24 F -0.011962 25 S -0.000169 26 S 0.000099 27 C -0.000097 28 C 0.000169 29 F 0.000003 30 C -0.000109 31 F 0.000001 32 C 0.000023 33 S -0.000005 34 S 0.000000 35 C 0.000071 36 C -0.000015 37 F 0.000000 38 C -0.000154 39 C -0.000778 40 C 0.000297 41 C 0.000516 42 F -0.000003 43 F 0.000069 44 F -0.000000 45 C 0.000006 46 C -0.000063 47 F 0.000000 48 F -0.000000 49 I 25.827482 Mulliken charges: 1 1 S -0.228408 2 S -0.356651 3 C 1.463286 4 C -1.042114 5 F -0.086188 6 C -0.910399 7 F -0.037874 8 C 2.145090 9 S -0.306770 10 S -0.015085 11 C 1.293862 12 C -0.441229 13 F -0.131268 14 C -0.320429 15 C 2.338241 16 C -1.028021 17 C -1.031136 18 F -0.079433 19 F -0.020462 20 F -0.119142 21 C -0.427562 22 C -0.525842 23 F -0.124329 24 F -0.091033 25 S -0.310155 26 S -0.224561 27 C 1.572119 28 C -1.184652 29 F -0.096213 30 C -1.208592 31 F -0.077107 32 C 2.272497 33 S -0.181610 34 S -0.225004 35 C 1.628316 36 C -0.466329 37 F -0.144679 38 C -0.509552 39 C 2.325072 40 C -0.878200 41 C -1.189038 42 F -0.087181 43 F -0.028670 44 F -0.117676 45 C -0.279015 46 C -0.387157 47 F -0.128855 48 F -0.128725 49 I -0.862136 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.228408 2 S -0.356651 3 C 1.463286 4 C -1.042114 5 F -0.086188 6 C -0.910399 7 F -0.037874 8 C 2.145090 9 S -0.306770 10 S -0.015085 11 C 1.293862 12 C -0.441229 13 F -0.131268 14 C -0.320429 15 C 2.338241 16 C -1.028021 17 C -1.031136 18 F -0.079433 19 F -0.020462 20 F -0.119142 21 C -0.427562 22 C -0.525842 23 F -0.124329 24 F -0.091033 25 S -0.310155 26 S -0.224561 27 C 1.572119 28 C -1.184652 29 F -0.096213 30 C -1.208592 31 F -0.077107 32 C 2.272497 33 S -0.181610 34 S -0.225004 35 C 1.628316 36 C -0.466329 37 F -0.144679 38 C -0.509552 39 C 2.325072 40 C -0.878200 41 C -1.189038 42 F -0.087181 43 F -0.028670 44 F -0.117676 45 C -0.279015 46 C -0.387157 47 F -0.128855 48 F -0.128725 49 I -0.862136 Electronic spatial extent (au): = 35543.6276 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -28.2032 Y= 1.2537 Z= 7.0260 Tot= 29.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -541.7142 YY= -372.5903 ZZ= -363.3788 XY= 7.2110 XZ= 41.2934 YZ= 0.6272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8197 YY= 53.3041 ZZ= 62.5157 XY= 7.2110 XZ= 41.2934 YZ= 0.6272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -868.2122 YYY= 2.5279 ZZZ= -18.8140 XYY= 43.1705 XXY= 49.8548 XXZ= 214.8178 XZZ= -63.2919 YZZ= -12.2427 YYZ= 21.9787 XYZ= -51.2369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33515.9175 YYYY= -18756.5952 ZZZZ= -4396.7376 XXXY= 109.7133 XXXZ= 1535.6915 YYYX= 49.7408 YYYZ= 80.7409 ZZZX= -95.1124 ZZZY= -2.0230 XXYY= -7758.5407 XXZZ= -5477.7588 YYZZ= -3619.4980 XXYZ= 12.5882 YYXZ= -212.7504 ZZXY= 13.1332 N-N= 9.961059479577D+03 E-N=-3.409051495609D+04 KE= 5.796556503205D+03 1\1\GINC-C8220NODE175\SP\RwB97XD TD-FC\Gen\C24F16I1S8(1-)\EDUMONT\10-S ep-2018\0\\# wb97xd gen td(NStates=30) pseudo=read scrf\\Title: H2\\-1 ,1\S\S,1,2.107532\C,2,1.776242,1,102.264\C,3,1.397981,2,119.918,1,120. 203,0\F,4,1.338944,3,120.328,2,0.793,0\C,4,1.378751,3,121.358,2,-179.9 8,0\F,6,1.334102,4,117.31,3,178.553,0\C,6,1.39397,4,121.315,3,2.668,0\ S,8,1.76911,6,121.008,4,-177.031,0\S,9,2.156858,8,98.326,6,-95.449,0\C ,10,1.776736,9,101.687,8,84.152,0\C,11,1.395157,10,122.08,9,66.802,0\F ,12,1.340945,11,120.075,10,-0.974,0\C,12,1.383683,11,121.439,10,179.80 3,0\C,14,1.394677,12,121.12,11,-1.658,0\C,15,1.397424,14,117.427,12,1. 203,0\C,11,1.395689,10,120.436,9,-114.63,0\F,17,1.34039,11,120.514,10, 0.97,0\F,16,1.338467,15,120.041,14,179.643,0\F,14,1.33902,12,118.533,1 1,179.84,0\C,8,1.392496,6,117.228,4,-3.025,0\C,3,1.389647,2,122.757,1, -59.002,0\F,22,1.33887,3,120.167,2,-1.916,0\F,21,1.336938,8,120.306,6, -178.83,0\S,15,1.774817,14,121.047,12,-172.336,0\S,25,2.111589,15,103. 955,14,-99.734,0\C,26,1.774246,25,101.572,15,-80.48,0\C,27,1.397245,26 ,118.897,25,119.928,0\F,28,1.34016,27,119.845,26,0.297,0\C,28,1.387551 ,27,121.297,26,-178.397,0\F,30,1.338168,28,118.339,27,178.792,0\C,30,1 .397263,28,120.96,27,-0.51,0\S,32,1.771578,30,121.159,28,-178.311,0\S, 33,2.132931,32,101.193,30,-102.258,0\C,34,1.780443,33,100.019,32,87.93 2,0\C,35,1.392372,34,120.53,33,63.185,0\F,36,1.338533,35,120.365,34,-0 .475,0\C,36,1.386542,35,121.232,34,-178.808,0\C,1,1.778947,2,102.241,3 ,-81.866,0\C,39,1.396027,1,121.868,2,87.426,0\C,35,1.399283,34,121.545 ,33,-117.299,0\F,41,1.337959,35,120.168,34,0.319,0\F,40,1.342383,39,11 9.58,1,-3.698,0\F,38,1.337559,36,118.284,35,178.372,0\C,32,1.396106,30 ,117.427,28,-1.021,0\C,27,1.394217,26,123.578,25,-60.741,0\F,46,1.3407 29,27,120.043,26,-1.349,0\F,45,1.339569,32,119.92,30,-179.769,0\I,9,3. 48438,8,80.606,6,86.497,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-5993 .4063048\RMSD=8.091e-09\PG=C01 [X(C24F16I1S8)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 5 days 15 hours 47 minutes 21.5 seconds. Elapsed time: 0 days 16 hours 59 minutes 46.1 seconds. File lengths (MBytes): RWF= 16786 Int= 0 D2E= 0 Chk= 1386 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 10 15:36:18 2018.