Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_chloroform_UV.com Output=isavuconazole_2113413_PW6B95D3_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-102183.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 102185. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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-G16RevA.03 25-Dec-2016 28-Jun-2023 ****************************************** %mem=5000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=isavuconazole_2113413_PW6B95D3_opt_chloroform_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= chloroform) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=7,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23351 5.33482 7.76322 F -0.20989 7.35741 1.45887 F 3.03537 10.10001 4.83943 O 2.78671 5.89309 5.09142 H 1.84125 5.70816 5.03961 N 4.84699 6.24251 1.49995 N 4.80615 8.24257 2.54819 N 4.71168 7.23318 3.44176 N 1.91838 7.70794 8.76819 N -0.15979 9.19053 15.9095 C 4.88904 7.59589 1.40399 C 4.72515 6.05294 2.79727 C 4.467 7.50701 4.83255 C 2.97851 7.28598 5.17977 C 2.07701 8.05441 4.1638 C 1.28349 7.3449 3.2633 C 0.54987 8.04998 2.32661 C 0.52501 9.44342 2.30732 C 1.34858 10.12741 3.17405 C 2.12417 9.44004 4.05844 C 2.62683 7.81288 6.506 C 2.25231 7.09736 7.62596 C 1.77731 5.49547 9.37744 C 1.65799 6.83658 9.74952 C 1.27065 7.32023 11.08042 C 1.06828 6.44136 12.14754 C 0.70019 6.91835 13.39146 C 0.53001 8.29203 13.58379 C 0.73236 9.1798 12.52309 C 1.09991 8.69268 11.28361 C 0.14936 8.78842 14.86756 H 4.98976 8.11818 0.46733 H 4.64701 5.11115 3.31173 H 1.26921 6.26638 3.22908 H -0.18298 9.93709 1.64972 H 2.6438 8.88634 6.6288 H 1.60828 4.6226 9.98555 H 1.20155 5.37707 12.01774 H 0.5455 6.23592 14.21404 H 0.60009 10.24075 12.67631 H 1.25826 9.36852 10.45658 H 4.74955 8.53622 5.01856 H 5.06163 6.8384 5.45194 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233509 5.334818 7.763222 2 9 0 -0.209894 7.357411 1.458867 3 9 0 3.035369 10.100014 4.839434 4 8 0 2.786706 5.893093 5.091421 5 1 0 1.841248 5.708156 5.039611 6 7 0 4.846992 6.242514 1.499951 7 7 0 4.806147 8.242574 2.548187 8 7 0 4.711679 7.233183 3.441755 9 7 0 1.918383 7.707936 8.768187 10 7 0 -0.159786 9.190530 15.909497 11 6 0 4.889037 7.595891 1.403990 12 6 0 4.725145 6.052943 2.797272 13 6 0 4.467000 7.507010 4.832553 14 6 0 2.978508 7.285978 5.179773 15 6 0 2.077010 8.054414 4.163796 16 6 0 1.283488 7.344903 3.263302 17 6 0 0.549870 8.049985 2.326614 18 6 0 0.525014 9.443424 2.307317 19 6 0 1.348584 10.127414 3.174049 20 6 0 2.124171 9.440038 4.058439 21 6 0 2.626826 7.812877 6.505995 22 6 0 2.252313 7.097362 7.625955 23 6 0 1.777308 5.495466 9.377442 24 6 0 1.657985 6.836583 9.749519 25 6 0 1.270654 7.320232 11.080424 26 6 0 1.068281 6.441357 12.147539 27 6 0 0.700191 6.918346 13.391462 28 6 0 0.530006 8.292028 13.583786 29 6 0 0.732361 9.179798 12.523092 30 6 0 1.099906 8.692681 11.283614 31 6 0 0.149356 8.788422 14.867555 32 1 0 4.989755 8.118184 0.467334 33 1 0 4.647005 5.111148 3.311731 34 1 0 1.269205 6.266379 3.229076 35 1 0 -0.182978 9.937086 1.649715 36 1 0 2.643803 8.886339 6.628799 37 1 0 1.608278 4.622604 9.985550 38 1 0 1.201546 5.377068 12.017743 39 1 0 0.545499 6.235920 14.214043 40 1 0 0.600086 10.240751 12.676312 41 1 0 1.258258 9.368522 10.456578 42 1 0 4.749546 8.536223 5.018563 43 1 0 5.061635 6.838399 5.451938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057336 0.000000 3 F 5.647885 5.429718 0.000000 4 O 2.784999 4.931459 4.221791 0.000000 5 H 2.776924 4.443979 4.555701 0.964768 0.000000 6 N 6.847099 5.178492 5.414280 4.155181 4.674316 7 N 6.501546 5.208723 3.440284 4.008272 4.628293 8 N 5.331059 5.307463 3.603088 2.867536 3.621909 9 N 2.596334 7.620931 4.733370 4.191211 4.231708 10 N 9.325029 14.566521 11.557788 11.686987 11.588162 11 C 7.252869 5.104800 4.637779 4.573452 5.105908 12 C 5.602197 5.277080 4.837825 3.007693 3.669308 13 C 4.277350 5.768663 2.961973 2.344169 3.189565 14 C 3.322086 4.900628 2.835112 1.408802 1.950007 15 C 4.514041 3.610039 2.357842 2.456718 2.515465 16 C 5.019189 2.342292 3.625454 2.776587 2.478974 17 C 6.305829 1.345320 4.085901 4.159300 3.809485 18 C 7.040348 2.368841 3.625549 5.046914 4.811458 19 C 6.694220 3.611595 2.370549 4.865592 4.822124 20 C 5.530841 4.067305 1.369600 3.753242 3.869068 21 C 2.806438 5.807575 2.859253 2.390011 2.682772 22 C 1.767981 6.645530 4.170587 2.856519 2.964463 23 C 1.685121 8.373747 6.586205 4.421195 4.343513 24 C 2.555759 8.514408 6.054428 4.884881 4.846665 25 C 3.984067 9.734874 7.056300 6.340607 6.278199 26 C 4.669520 10.803731 8.406165 7.283020 7.187329 27 C 6.044478 11.975302 9.418771 8.619476 8.515867 28 C 6.747294 12.183375 9.274123 9.108669 9.022122 29 C 6.300292 11.252822 8.073986 8.381676 8.323726 30 C 4.995344 10.001209 6.874159 7.001874 6.960212 31 C 8.169616 13.489617 10.517250 10.531445 10.437386 32 H 8.280942 5.347734 5.182908 5.584500 6.052028 33 H 5.068606 5.662885 5.460772 2.690622 3.348770 34 H 4.728231 2.551808 4.517670 2.431148 1.979112 35 H 8.024665 2.586865 4.534160 6.084262 5.785563 36 H 3.750808 6.099951 2.197307 3.368007 3.642864 37 H 2.415969 9.137245 7.649910 5.191853 5.069025 38 H 4.378091 10.835303 8.786196 7.124111 7.015209 39 H 6.728629 12.826647 10.440975 9.400147 9.280501 40 H 7.132650 11.610374 8.207744 9.011882 8.966833 41 H 4.947327 9.335890 5.936793 6.572646 6.563664 42 H 4.910457 6.217482 2.327216 3.293051 4.056674 43 H 3.949821 6.633476 3.888322 2.489755 3.437783 6 7 8 9 10 6 N 0.000000 7 N 2.258474 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971917 6.878475 6.033139 0.000000 10 N 15.536848 14.285787 13.528007 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441607 12 C 1.316748 2.205241 1.344807 6.802113 14.340064 13 C 3.584631 2.423717 1.438460 4.693084 12.121884 14 C 4.256893 3.343738 2.455071 3.765452 11.340334 15 C 4.248747 3.177072 2.852586 4.620133 12.010641 16 C 4.125922 3.704906 3.434650 5.553255 12.861401 17 C 4.734510 4.266389 4.385357 6.594216 13.649145 18 C 5.438489 4.452882 4.868293 6.833464 13.621755 19 C 5.489436 3.987363 4.445070 6.121513 12.858638 20 C 4.917700 3.302692 3.456256 5.022375 12.071714 21 C 5.696986 4.538538 3.751296 2.372850 9.903988 22 C 6.707537 5.798043 4.855354 1.337536 8.877874 23 C 8.487397 7.959849 6.845624 2.299156 7.750714 24 C 8.864426 7.984167 7.019275 1.337937 6.840372 25 C 10.282856 9.281675 8.378395 2.432346 5.372534 26 C 11.299970 10.457705 9.470587 3.707683 4.818550 27 C 12.611929 11.670007 10.732559 4.845835 3.498983 28 C 12.994458 11.835213 11.021267 5.045666 2.586900 29 C 12.127137 10.815399 10.104205 4.203848 3.501968 30 C 10.759370 9.499816 8.756129 2.822588 4.820111 31 C 14.395912 13.181445 12.400906 6.441987 1.158837 32 H 2.145884 2.092638 3.115724 8.860349 16.313433 33 H 2.145351 3.227097 2.126998 6.630354 14.087239 34 H 3.973789 4.108396 3.581978 5.760319 13.091438 35 H 6.242827 5.345090 5.871981 7.749676 14.279330 36 H 6.176482 4.662784 4.143222 2.547911 9.699691 37 H 9.225983 8.868197 7.698537 3.331278 7.686686 38 H 11.165224 10.529804 9.450596 4.062809 5.616179 39 H 13.422035 12.580619 11.592833 5.805944 3.478751 40 H 12.606869 11.147313 10.546455 4.840093 3.483368 41 H 10.142589 8.740591 8.105155 2.458450 5.637096 42 H 4.201336 2.488411 2.045891 4.770872 11.964201 43 H 4.002418 3.235545 2.078259 4.651197 11.922932 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242959 3.201160 1.544353 0.000000 15 C 3.966644 3.589693 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552967 2.559185 1.394264 17 C 4.459350 4.652163 4.681715 3.823938 2.389019 18 C 4.824321 5.420011 5.066140 4.350311 2.790081 19 C 4.698566 5.305133 4.397917 3.841008 2.409882 20 C 4.253406 4.452867 3.134437 2.574346 1.390424 21 C 5.585261 4.610308 2.506033 1.469751 2.417961 22 C 6.775964 5.524662 3.588279 2.558660 3.596279 23 C 8.813091 7.231816 5.651263 4.719030 5.815509 24 C 8.981319 7.639064 5.702332 4.777899 5.732277 25 C 10.334508 9.063671 7.020499 6.142933 7.002069 26 C 11.461020 10.047438 8.136088 7.274071 8.207292 27 C 12.716327 11.366004 9.369648 8.529813 9.398729 28 C 12.955045 11.788197 9.628097 8.811057 9.549131 29 C 11.975857 10.968643 8.711495 7.909239 8.541218 30 C 10.638018 9.598363 7.372878 6.539483 7.214841 31 C 14.323208 13.195167 10.999333 10.203654 10.900691 32 H 1.077153 3.124716 4.438687 5.190834 4.706589 33 H 3.141974 1.075989 2.843494 3.317130 3.999213 34 H 4.266348 3.489345 3.786317 2.786847 2.173320 35 H 5.591682 6.363421 6.136613 5.429979 3.869445 36 H 5.831377 5.200069 2.907421 2.184687 2.662629 37 H 9.656448 7.964425 6.560904 5.662736 6.774205 38 H 11.453057 9.893919 8.174766 7.318426 8.343806 39 H 13.594606 12.159177 10.247253 9.414892 10.327629 40 H 12.347292 11.495620 9.162473 8.401528 8.912031 41 H 9.913331 9.037552 6.737278 5.927978 6.480458 42 H 3.737488 3.331878 1.083380 2.173862 2.846966 43 H 4.121828 2.788802 1.088241 2.147980 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393446 2.722111 2.371443 1.362412 0.000000 21 C 3.540991 4.673028 4.970432 4.253569 2.981752 22 C 4.475784 5.647018 6.064279 5.460532 4.269862 23 C 6.406792 7.599102 8.193978 7.753762 6.631120 24 C 6.516874 7.602617 7.966531 7.359491 6.275643 25 C 7.817171 8.813697 9.057115 8.390299 7.384466 26 C 8.932658 9.965290 10.302306 9.705107 8.691406 27 C 10.153906 11.123581 11.369476 10.729122 9.771999 28 C 10.391206 11.259791 11.335100 10.601950 9.725817 29 C 9.455913 10.260504 10.221279 9.417129 8.582261 30 C 8.134839 8.996858 9.025964 8.239256 7.335586 31 C 11.748561 12.569045 12.582914 11.830855 11.007338 32 H 4.706572 4.813954 5.007565 4.961999 4.780680 33 H 4.037976 5.137483 6.063685 6.005120 5.065723 34 H 1.079161 2.124413 3.390734 3.862243 3.389826 35 H 3.387270 2.134575 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892706 2.680177 37 H 7.259822 8.457332 9.130664 8.761673 7.655355 38 H 8.973256 10.074083 10.549186 10.039837 8.983846 39 H 11.031464 12.025050 12.331205 11.733292 10.765448 40 H 9.872068 10.579141 10.399876 9.532371 8.788157 41 H 7.472542 8.266600 8.182525 7.322520 6.456865 42 H 4.063710 5.012015 5.101033 4.183379 2.937910 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523102 2.220530 1.396880 0.000000 25 C 4.796593 3.598150 2.546884 1.468077 0.000000 26 C 6.011418 4.719851 3.011788 2.500891 1.397179 27 C 7.205676 5.973458 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202870 4.253500 2.785636 29 C 6.454683 5.534324 4.955939 3.747018 2.414340 30 C 5.092267 4.153499 3.783457 2.471841 1.397876 31 C 8.775262 7.728058 6.605689 5.681543 4.213698 32 H 6.491693 7.731851 9.827944 9.944956 11.274135 33 H 4.645835 5.319034 6.721288 7.304552 8.753993 34 H 3.869495 4.581439 6.217305 6.556864 7.921760 35 H 5.999226 7.050540 9.126252 8.866177 9.894405 36 H 1.080597 2.085191 4.450154 3.861636 4.914793 37 H 4.829346 3.479497 1.077151 2.227080 2.930859 38 H 6.192250 4.832321 2.704942 2.735573 2.158525 39 H 8.138349 6.859898 5.045625 4.640086 3.394282 40 H 6.933618 6.173885 5.897976 4.612334 3.394989 41 H 4.460955 3.762810 4.053950 2.659028 2.141221 42 H 2.691026 3.886513 6.089354 5.901565 7.094187 43 H 2.826471 3.561699 5.291489 5.482156 6.803202 26 27 28 29 30 26 C 0.000000 27 C 1.382155 0.000000 28 C 2.403649 1.397481 0.000000 29 C 2.784410 2.422657 1.397911 0.000000 30 C 2.411602 2.784073 2.403352 1.381549 0.000000 31 C 3.708318 2.445292 1.428063 2.447361 3.709089 32 H 12.434504 13.670152 13.854995 12.829409 11.508818 33 H 9.625395 10.974711 11.514460 10.804051 9.431872 34 H 8.922442 10.199163 10.576847 9.754740 8.413750 35 H 11.135083 12.155715 12.068000 10.938083 9.798283 36 H 6.238325 7.306452 7.293366 6.203420 4.907996 37 H 2.876396 4.206577 5.251157 5.289080 4.302202 38 H 1.080425 2.124617 3.376455 3.864747 3.397435 39 H 2.141482 1.079942 2.150592 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386535 2.140716 1.079734 42 H 8.292314 9.440352 9.551293 8.536388 7.252256 43 H 7.806125 9.058953 9.422083 8.615450 7.289863 31 32 33 34 35 31 C 0.000000 32 H 15.206743 0.000000 33 H 12.933996 4.153353 0.000000 34 H 11.961144 4.989879 3.570844 0.000000 35 H 13.271819 5.609242 7.027141 4.251742 0.000000 36 H 8.608656 6.637560 5.409975 4.506864 5.821171 37 H 6.581525 10.688775 7.349313 6.961818 10.046814 38 H 4.567917 12.460987 9.366779 8.833805 11.410814 39 H 2.664446 14.569363 11.702473 11.008823 13.118371 40 H 2.667201 13.146620 11.418658 10.271009 11.058537 41 H 4.585073 10.736499 8.980962 7.865125 8.942106 42 H 10.873270 4.576696 3.828176 4.524072 6.135254 43 H 10.797542 5.146775 2.781331 4.432928 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590585 2.205551 0.000000 39 H 8.304428 4.648918 2.447807 0.000000 40 H 6.525613 6.310327 4.944783 4.290253 0.000000 41 H 4.099284 4.782062 4.286275 4.943659 2.474104 42 H 2.673873 7.060803 8.459142 10.369294 8.874940 43 H 3.380085 6.114659 7.755358 9.875877 9.147295 41 42 43 41 H 0.000000 42 H 6.515660 0.000000 43 H 6.775959 1.779837 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357446 0.0584791 0.0557242 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.9054645658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8702468875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 43. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.17D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.91D-07 NBFU= 980 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Symmetry not 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. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2361 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 904 561. Restarting incremental Fock formation. Error on total polarization charges = 0.01955 SCF Done: E(RPW6B95D3) = -1757.21031317 A.U. after 21 cycles NFock= 21 Conv=0.33D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-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 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.16294832D+03 **** Warning!!: The smallest alpha delta epsilon is 0.42279525D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2361 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 904 561. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 5 was old state 6 New state 6 was old state 5 New state 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 NNew 14 *********************************************************************** 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 0.3168 -1.3867 2.5335 8.4417 0.1994 2 -0.1171 0.4064 -1.0795 1.3442 0.0479 3 0.2336 -0.3397 1.1646 1.5263 0.0751 4 0.5388 0.1186 -1.6058 2.8829 0.1784 5 -0.0263 0.1511 -0.0324 0.0246 0.0016 6 -0.0127 0.3651 0.1909 0.1699 0.0117 7 -0.1303 -0.0454 0.4736 0.2433 0.0185 8 0.0398 0.0421 -0.2284 0.0555 0.0045 9 -0.0234 0.0724 -0.0407 0.0074 0.0006 10 0.3206 0.0719 -0.7202 0.6266 0.0524 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0116 0.0504 -0.0913 0.0110 0.2072 2 0.0064 -0.0221 0.0582 0.0039 0.0489 3 -0.0174 0.0254 -0.0868 0.0085 0.0766 4 -0.0507 -0.0110 0.1505 0.0253 0.1821 5 0.0023 -0.0155 0.0035 0.0003 0.0017 6 0.0015 -0.0382 -0.0202 0.0019 0.0121 7 0.0150 0.0054 -0.0545 0.0032 0.0188 8 -0.0044 -0.0052 0.0281 0.0008 0.0046 9 0.0025 -0.0090 0.0049 0.0001 0.0006 10 -0.0416 -0.0091 0.0915 0.0102 0.0541 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.8077 0.5022 0.3875 2 0.9020 -0.2060 -0.2198 3 -1.7273 0.3397 0.3521 4 1.9799 -1.3848 0.5694 5 0.5614 -0.0412 -0.0741 6 0.4855 0.1152 -0.1354 7 -0.9117 0.4185 -0.1637 8 0.5925 -0.0545 -0.5415 9 0.0769 0.0148 -0.0391 10 1.4134 -0.9101 0.8053 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0853 1.6210 -2.2596 -0.0216 -0.3211 -0.9103 2 0.0456 -0.6541 1.4112 -0.0013 0.1824 0.6492 3 -0.1186 0.7137 -2.2296 -0.2014 -0.2987 -1.0055 4 -0.4748 -0.1905 4.8370 -0.7872 -0.1994 2.0677 5 -0.1131 -0.4425 -0.7861 0.0369 0.2686 -0.2788 6 -0.0187 -0.8791 -0.9118 -0.1264 0.0622 -0.9786 7 0.1205 0.1553 -1.9894 0.2194 0.0943 -0.6539 8 -0.1064 -0.1435 0.6199 -0.0283 0.1424 0.3557 9 0.0086 -0.2667 0.1661 -0.0143 -0.0087 0.0094 10 -0.5307 -0.2310 1.9819 -0.6070 0.0871 1.0825 <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 80.8977 -58.1259 194.9926 72.5881 86.89 2 -28.3633 -18.5641 14.1319 -10.9318 92.39 3 15.2140 -1.8930 65.2936 26.2049 87.16 4 -74.9671 -4.5436 83.6313 1.3736 89.92 5 16.4567 0.9247 -5.6270 3.9181 79.45 6 11.1814 -1.8889 -15.6722 -2.1266 92.39 7 -3.9852 -7.8987 -3.3688 -5.0842 92.45 8 -44.0451 -54.6831 -4.4177 -34.3820 138.96 9 -1.3725 0.2611 0.3223 -0.2630 98.49 10 76.6795 71.3292 -17.6978 43.4370 82.94 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) 1 405.0284 492.4539 -694.2144 67.7560 2 74.6812 59.1922 -167.7769 -11.3011 3 285.3675 81.6188 -289.9660 25.6735 4 -754.4150 116.0965 646.5729 2.7514 5 10.4220 4.4069 -1.7000 4.3763 6 4.3517 -29.7441 18.2818 -2.3702 7 -83.9974 13.4285 54.8137 -5.2517 8 -16.6665 1.6244 -87.4773 -34.1731 9 1.2725 -0.7565 -1.1255 -0.2032 10 -320.4598 46.3044 410.1302 45.3249 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0037 -0.0699 -0.2313 0.3049 0.2033 2 -0.0007 -0.0090 -0.0628 0.0726 0.0484 3 -0.0041 -0.0086 -0.1011 0.1138 0.0758 4 -0.0273 -0.0013 -0.2417 0.2703 0.1802 5 -0.0001 -0.0023 -0.0001 0.0025 0.0017 6 -0.0000 -0.0139 -0.0039 0.0178 0.0119 7 -0.0019 -0.0002 -0.0258 0.0280 0.0187 8 -0.0002 -0.0002 -0.0064 0.0068 0.0045 9 -0.0001 -0.0007 -0.0002 0.0009 0.0006 10 -0.0133 -0.0007 -0.0659 0.0799 0.0533 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9643 eV 1285.70 nm f=0.1994 =0.000 107 ->109 0.13015 108 ->109 0.77982 108 <-109 -0.36389 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1757.17487459 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 1.4542 eV 852.59 nm f=0.0479 =0.000 107 ->109 0.69167 108 ->109 -0.14410 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0076 eV 617.57 nm f=0.0751 =0.000 105 ->109 0.21050 106 ->109 0.66757 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.5258 eV 490.86 nm f=0.1784 =0.000 104 ->109 0.12463 105 ->109 0.64786 106 ->109 -0.19318 108 ->110 -0.14995 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7390 eV 452.66 nm f=0.0016 =0.000 104 ->109 0.65929 108 ->110 0.23807 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.8175 eV 440.05 nm f=0.0117 =0.000 104 ->109 -0.21465 105 ->109 0.16833 108 ->110 0.64410 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.1058 eV 399.20 nm f=0.0185 =0.000 103 ->109 0.70377 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2780 eV 378.23 nm f=0.0045 =0.000 99 ->109 -0.16677 100 ->109 0.63787 101 ->109 0.22678 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.3192 eV 373.54 nm f=0.0006 =0.000 102 ->109 0.69756 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4150 eV 363.06 nm f=0.0524 =0.000 97 ->109 0.10786 99 ->109 0.10712 100 ->109 -0.19588 101 ->109 0.65368 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31226 -24.88660 -24.87951 -19.34290 -14.55942 Alpha occ. eigenvalues -- -14.50845 -14.49451 -14.47785 -14.46234 -10.41720 Alpha occ. eigenvalues -- -10.40558 -10.38604 -10.38596 -10.38300 -10.37769 Alpha occ. eigenvalues -- -10.37321 -10.36724 -10.36453 -10.36104 -10.35194 Alpha occ. eigenvalues -- -10.34888 -10.34606 -10.33951 -10.33652 -10.33529 Alpha occ. eigenvalues -- -10.33332 -10.32785 -10.31420 -10.30440 -10.28032 Alpha occ. eigenvalues -- -8.12484 -6.06022 -6.05679 -6.05525 -1.27295 Alpha occ. eigenvalues -- -1.26111 -1.12879 -1.11629 -1.04477 -0.95900 Alpha occ. eigenvalues -- -0.95056 -0.92876 -0.90733 -0.88767 -0.87707 Alpha occ. eigenvalues -- -0.87571 -0.84545 -0.81249 -0.81086 -0.78187 Alpha occ. eigenvalues -- -0.77390 -0.75676 -0.70668 -0.69763 -0.66968 Alpha occ. eigenvalues -- -0.66614 -0.65111 -0.64474 -0.63801 -0.62670 Alpha occ. eigenvalues -- -0.61409 -0.60244 -0.58534 -0.57964 -0.56631 Alpha occ. eigenvalues -- -0.55962 -0.55065 -0.53851 -0.52937 -0.52685 Alpha occ. eigenvalues -- -0.51189 -0.50265 -0.50007 -0.49397 -0.48956 Alpha occ. eigenvalues -- -0.48736 -0.47555 -0.47328 -0.46692 -0.46622 Alpha occ. eigenvalues -- -0.45559 -0.45295 -0.44931 -0.44428 -0.44203 Alpha occ. eigenvalues -- -0.43705 -0.41893 -0.41820 -0.40914 -0.40352 Alpha occ. eigenvalues -- -0.40120 -0.39548 -0.39042 -0.37818 -0.37041 Alpha occ. eigenvalues -- -0.36375 -0.35615 -0.35152 -0.34363 -0.34170 Alpha occ. eigenvalues -- -0.31973 -0.31387 -0.30663 -0.29435 -0.28516 Alpha occ. eigenvalues -- -0.27840 -0.25833 -0.20831 Alpha virt. eigenvalues -- -0.16603 -0.08591 -0.04057 -0.02707 -0.01792 Alpha virt. eigenvalues -- -0.01193 -0.00859 -0.00588 -0.00250 0.00209 Alpha virt. eigenvalues -- 0.00501 0.00839 0.01179 0.01377 0.01866 Alpha virt. eigenvalues -- 0.02061 0.02386 0.02659 0.02773 0.03154 Alpha virt. eigenvalues -- 0.03483 0.03643 0.04153 0.04296 0.04741 Alpha virt. eigenvalues -- 0.04769 0.05249 0.05592 0.06198 0.06232 Alpha virt. eigenvalues -- 0.06618 0.06820 0.07150 0.07531 0.07715 Alpha virt. eigenvalues -- 0.07844 0.08042 0.08487 0.08645 0.08837 Alpha virt. eigenvalues -- 0.09300 0.09776 0.09816 0.10045 0.10512 Alpha virt. eigenvalues -- 0.10719 0.10831 0.11089 0.11255 0.11472 Alpha virt. eigenvalues -- 0.11865 0.12297 0.12509 0.12640 0.12719 Alpha virt. eigenvalues -- 0.12936 0.13025 0.13160 0.13179 0.13437 Alpha virt. eigenvalues -- 0.13527 0.13744 0.14063 0.14362 0.14472 Alpha virt. eigenvalues -- 0.14608 0.14782 0.15038 0.15385 0.15561 Alpha virt. eigenvalues -- 0.15671 0.15837 0.16095 0.16376 0.16691 Alpha virt. eigenvalues -- 0.16788 0.16908 0.17558 0.17719 0.17945 Alpha virt. eigenvalues -- 0.18272 0.18543 0.18639 0.18857 0.19096 Alpha virt. eigenvalues -- 0.19149 0.19426 0.19627 0.20106 0.20392 Alpha virt. eigenvalues -- 0.20486 0.20637 0.20949 0.21361 0.21428 Alpha virt. eigenvalues -- 0.21759 0.21918 0.22279 0.22419 0.22828 Alpha virt. eigenvalues -- 0.23086 0.23239 0.23457 0.23759 0.24011 Alpha virt. eigenvalues -- 0.24140 0.24462 0.24771 0.24991 0.25168 Alpha virt. eigenvalues -- 0.25272 0.25646 0.25898 0.25954 0.26154 Alpha virt. eigenvalues -- 0.26283 0.26617 0.26846 0.27021 0.27365 Alpha virt. eigenvalues -- 0.27540 0.27653 0.27775 0.28277 0.28475 Alpha virt. eigenvalues -- 0.28583 0.29223 0.29358 0.29635 0.29654 Alpha virt. eigenvalues -- 0.30026 0.30125 0.30153 0.30593 0.30776 Alpha virt. eigenvalues -- 0.31348 0.31516 0.31843 0.32069 0.32224 Alpha virt. eigenvalues -- 0.32401 0.32884 0.33136 0.33480 0.33730 Alpha virt. eigenvalues -- 0.33928 0.34565 0.34866 0.35000 0.35521 Alpha virt. eigenvalues -- 0.35688 0.35897 0.36364 0.36657 0.36791 Alpha virt. eigenvalues -- 0.37063 0.37281 0.37991 0.38253 0.38555 Alpha virt. eigenvalues -- 0.38742 0.39247 0.39529 0.40078 0.40344 Alpha virt. eigenvalues -- 0.40879 0.41048 0.41471 0.41582 0.41984 Alpha virt. eigenvalues -- 0.42305 0.42533 0.42819 0.43317 0.43863 Alpha virt. eigenvalues -- 0.44031 0.44413 0.44574 0.45100 0.45411 Alpha virt. eigenvalues -- 0.45667 0.46165 0.46750 0.46826 0.47238 Alpha virt. eigenvalues -- 0.47514 0.48086 0.48413 0.48622 0.49218 Alpha virt. eigenvalues -- 0.49406 0.49478 0.50034 0.50517 0.51164 Alpha virt. eigenvalues -- 0.51399 0.51556 0.51655 0.52211 0.52699 Alpha virt. eigenvalues -- 0.53121 0.53328 0.53705 0.53995 0.54195 Alpha virt. eigenvalues -- 0.54991 0.55319 0.55438 0.56269 0.56860 Alpha virt. eigenvalues -- 0.57213 0.57664 0.57823 0.57925 0.58409 Alpha virt. eigenvalues -- 0.58812 0.59069 0.59138 0.59410 0.59946 Alpha virt. eigenvalues -- 0.60469 0.60712 0.60793 0.61276 0.61618 Alpha virt. eigenvalues -- 0.62405 0.62478 0.62615 0.62869 0.63284 Alpha virt. eigenvalues -- 0.64093 0.64647 0.64770 0.65078 0.65399 Alpha virt. eigenvalues -- 0.65815 0.66094 0.66500 0.66948 0.67323 Alpha virt. eigenvalues -- 0.67684 0.67945 0.68403 0.68531 0.68630 Alpha virt. eigenvalues -- 0.68905 0.69444 0.69864 0.70086 0.70470 Alpha virt. eigenvalues -- 0.70574 0.70919 0.71511 0.72128 0.72711 Alpha virt. eigenvalues -- 0.72978 0.73454 0.73663 0.73831 0.74168 Alpha virt. eigenvalues -- 0.74175 0.74572 0.74991 0.75594 0.75876 Alpha virt. eigenvalues -- 0.75982 0.76060 0.76405 0.76913 0.77138 Alpha virt. eigenvalues -- 0.77656 0.77930 0.78083 0.78437 0.78858 Alpha virt. eigenvalues -- 0.79167 0.79289 0.79896 0.80294 0.80556 Alpha virt. eigenvalues -- 0.80975 0.81448 0.81620 0.82258 0.82872 Alpha virt. eigenvalues -- 0.83019 0.83659 0.83700 0.83972 0.84327 Alpha virt. eigenvalues -- 0.85067 0.85559 0.85887 0.86348 0.86952 Alpha virt. eigenvalues -- 0.87314 0.87351 0.87607 0.88236 0.88450 Alpha virt. eigenvalues -- 0.88789 0.89024 0.89213 0.89734 0.89994 Alpha virt. eigenvalues -- 0.90282 0.90591 0.90785 0.91068 0.91364 Alpha virt. eigenvalues -- 0.91461 0.91698 0.92345 0.92656 0.93035 Alpha virt. eigenvalues -- 0.93828 0.93975 0.94431 0.94611 0.95143 Alpha virt. eigenvalues -- 0.95359 0.95836 0.96033 0.96486 0.96637 Alpha virt. eigenvalues -- 0.97317 0.97432 0.97852 0.98477 0.98779 Alpha virt. eigenvalues -- 0.99195 1.00477 1.00634 1.00875 1.01053 Alpha virt. eigenvalues -- 1.01707 1.01989 1.02115 1.02987 1.03525 Alpha virt. eigenvalues -- 1.03855 1.04740 1.05217 1.05785 1.06023 Alpha virt. eigenvalues -- 1.06232 1.06896 1.07307 1.07934 1.08861 Alpha virt. eigenvalues -- 1.09566 1.09773 1.10169 1.10480 1.10599 Alpha virt. eigenvalues -- 1.11153 1.11956 1.12389 1.12635 1.13576 Alpha virt. eigenvalues -- 1.14087 1.14701 1.15752 1.15962 1.16571 Alpha virt. eigenvalues -- 1.17250 1.17753 1.18306 1.18630 1.19014 Alpha virt. eigenvalues -- 1.19729 1.20108 1.20934 1.21559 1.22059 Alpha virt. eigenvalues -- 1.22182 1.23534 1.23673 1.24025 1.24437 Alpha virt. eigenvalues -- 1.25496 1.25938 1.26181 1.27668 1.27864 Alpha virt. eigenvalues -- 1.28622 1.28934 1.29367 1.30052 1.30489 Alpha virt. eigenvalues -- 1.31523 1.31566 1.32246 1.32726 1.33516 Alpha virt. eigenvalues -- 1.33745 1.33929 1.35140 1.36018 1.36531 Alpha virt. eigenvalues -- 1.37130 1.37746 1.39716 1.40051 1.40840 Alpha virt. eigenvalues -- 1.41152 1.41973 1.42292 1.42861 1.43174 Alpha virt. eigenvalues -- 1.43982 1.44289 1.44820 1.45293 1.45728 Alpha virt. eigenvalues -- 1.45891 1.46416 1.47231 1.47778 1.48248 Alpha virt. eigenvalues -- 1.49607 1.50364 1.50856 1.51667 1.52216 Alpha virt. eigenvalues -- 1.52723 1.53236 1.53987 1.54873 1.55689 Alpha virt. eigenvalues -- 1.56014 1.56178 1.56708 1.56984 1.57914 Alpha virt. eigenvalues -- 1.58558 1.59719 1.61015 1.61662 1.62500 Alpha virt. eigenvalues -- 1.62942 1.63689 1.64671 1.66381 1.66773 Alpha virt. eigenvalues -- 1.67881 1.68707 1.68925 1.69482 1.70408 Alpha virt. eigenvalues -- 1.71010 1.72744 1.73350 1.73739 1.74298 Alpha virt. eigenvalues -- 1.74941 1.75813 1.76827 1.77318 1.78422 Alpha virt. eigenvalues -- 1.79342 1.79752 1.80548 1.80960 1.81519 Alpha virt. eigenvalues -- 1.82494 1.84488 1.84838 1.85531 1.87446 Alpha virt. eigenvalues -- 1.87514 1.88172 1.88868 1.89213 1.91183 Alpha virt. eigenvalues -- 1.93401 1.95740 1.96390 1.96800 1.97557 Alpha virt. eigenvalues -- 1.98145 1.98507 2.00264 2.01104 2.02050 Alpha virt. eigenvalues -- 2.03509 2.04443 2.04693 2.05197 2.05403 Alpha virt. eigenvalues -- 2.06749 2.06789 2.07272 2.08422 2.09262 Alpha virt. eigenvalues -- 2.09969 2.11142 2.12478 2.13046 2.14196 Alpha virt. eigenvalues -- 2.14870 2.15875 2.16020 2.17606 2.19385 Alpha virt. eigenvalues -- 2.20837 2.23776 2.24369 2.25329 2.25911 Alpha virt. eigenvalues -- 2.27068 2.28964 2.29567 2.30301 2.30862 Alpha virt. eigenvalues -- 2.33162 2.33527 2.35834 2.37232 2.38689 Alpha virt. eigenvalues -- 2.40195 2.41764 2.44238 2.44474 2.44954 Alpha virt. eigenvalues -- 2.46931 2.47664 2.47815 2.51231 2.51769 Alpha virt. eigenvalues -- 2.52670 2.53826 2.55123 2.55822 2.56618 Alpha virt. eigenvalues -- 2.58380 2.59830 2.60481 2.62734 2.64876 Alpha virt. eigenvalues -- 2.65379 2.66221 2.68558 2.70613 2.71884 Alpha virt. eigenvalues -- 2.72460 2.73792 2.74632 2.77190 2.78977 Alpha virt. eigenvalues -- 2.80429 2.80870 2.81271 2.83191 2.83601 Alpha virt. eigenvalues -- 2.85519 2.86726 2.87497 2.88246 2.89068 Alpha virt. eigenvalues -- 2.90319 2.90817 2.91032 2.91678 2.93058 Alpha virt. eigenvalues -- 2.93222 2.93770 2.94874 2.95118 2.96396 Alpha virt. eigenvalues -- 2.97147 2.98682 2.99545 3.00439 3.01696 Alpha virt. eigenvalues -- 3.02686 3.03247 3.04301 3.05168 3.05875 Alpha virt. eigenvalues -- 3.06950 3.08029 3.11291 3.12165 3.12638 Alpha virt. eigenvalues -- 3.13113 3.13626 3.14185 3.14331 3.15252 Alpha virt. eigenvalues -- 3.16128 3.17462 3.19668 3.20012 3.20255 Alpha virt. eigenvalues -- 3.21784 3.21990 3.22236 3.23878 3.24670 Alpha virt. eigenvalues -- 3.25790 3.26019 3.26584 3.27651 3.27869 Alpha virt. eigenvalues -- 3.29841 3.30565 3.31092 3.31125 3.31893 Alpha virt. eigenvalues -- 3.33551 3.33779 3.34809 3.36064 3.37047 Alpha virt. eigenvalues -- 3.37676 3.37978 3.38465 3.39193 3.39866 Alpha virt. eigenvalues -- 3.40487 3.40600 3.40920 3.41427 3.41856 Alpha virt. eigenvalues -- 3.42699 3.42886 3.44403 3.44521 3.45030 Alpha virt. eigenvalues -- 3.45310 3.46184 3.46605 3.47231 3.47706 Alpha virt. eigenvalues -- 3.48658 3.49930 3.50191 3.50643 3.51943 Alpha virt. eigenvalues -- 3.52490 3.53150 3.53994 3.54268 3.54731 Alpha virt. eigenvalues -- 3.55326 3.55941 3.56815 3.57039 3.57461 Alpha virt. eigenvalues -- 3.57664 3.58352 3.58902 3.59503 3.60074 Alpha virt. eigenvalues -- 3.60311 3.61537 3.62375 3.62532 3.62942 Alpha virt. eigenvalues -- 3.63238 3.63653 3.64158 3.64725 3.65140 Alpha virt. eigenvalues -- 3.66465 3.67734 3.68618 3.69195 3.69828 Alpha virt. eigenvalues -- 3.70376 3.70645 3.71600 3.73507 3.73646 Alpha virt. eigenvalues -- 3.74096 3.75131 3.75684 3.76588 3.77615 Alpha virt. eigenvalues -- 3.80370 3.80454 3.81862 3.82209 3.83291 Alpha virt. eigenvalues -- 3.84208 3.84235 3.85143 3.86607 3.86765 Alpha virt. eigenvalues -- 3.88158 3.88980 3.89538 3.89728 3.91464 Alpha virt. eigenvalues -- 3.92108 3.94258 3.96371 3.97184 3.97586 Alpha virt. eigenvalues -- 3.98296 3.99360 4.00079 4.00612 4.01223 Alpha virt. eigenvalues -- 4.02087 4.03080 4.04476 4.04611 4.05808 Alpha virt. eigenvalues -- 4.06216 4.08292 4.08444 4.09333 4.10314 Alpha virt. eigenvalues -- 4.11298 4.11724 4.13139 4.15293 4.16222 Alpha virt. eigenvalues -- 4.17911 4.18536 4.22923 4.24764 4.28475 Alpha virt. eigenvalues -- 4.31220 4.37611 4.39009 4.44516 4.47698 Alpha virt. eigenvalues -- 4.51047 4.51728 4.53950 4.62283 4.62701 Alpha virt. eigenvalues -- 4.65160 4.65526 4.74053 4.76133 4.77945 Alpha virt. eigenvalues -- 4.78080 4.79606 4.81562 4.84978 4.85781 Alpha virt. eigenvalues -- 4.94346 4.96458 4.97011 4.99407 5.00461 Alpha virt. eigenvalues -- 5.01315 5.04829 5.07257 5.08857 5.09887 Alpha virt. eigenvalues -- 5.11061 5.13538 5.14838 5.16524 5.16949 Alpha virt. eigenvalues -- 5.21017 5.25842 5.26561 5.27296 5.30302 Alpha virt. eigenvalues -- 5.33427 5.37563 5.39719 5.46176 5.52110 Alpha virt. eigenvalues -- 5.53129 5.59778 5.60467 5.64889 5.73238 Alpha virt. eigenvalues -- 5.78006 5.90418 5.92337 6.40945 6.50935 Alpha virt. eigenvalues -- 6.54534 6.64364 6.80942 6.85066 6.94367 Alpha virt. eigenvalues -- 7.00051 7.12560 7.18499 7.40144 8.19170 Alpha virt. eigenvalues -- 8.20200 8.21536 8.23008 8.27453 8.28967 Alpha virt. eigenvalues -- 8.29918 8.30105 8.31394 8.34815 8.36740 Alpha virt. eigenvalues -- 8.37998 8.38157 8.40904 8.43953 8.46238 Alpha virt. eigenvalues -- 8.46727 8.48558 8.49368 8.51340 8.51831 Alpha virt. eigenvalues -- 8.51947 8.54133 8.60620 8.61207 8.63868 Alpha virt. eigenvalues -- 8.64412 8.65737 8.69880 8.70458 8.70658 Alpha virt. eigenvalues -- 8.70965 8.72397 8.73102 8.75188 8.78918 Alpha virt. eigenvalues -- 8.80185 8.82371 8.87750 8.92179 9.09639 Alpha virt. eigenvalues -- 9.16138 9.20552 9.22691 9.26875 9.29307 Alpha virt. eigenvalues -- 9.51217 9.58286 9.75398 9.77989 17.35589 Alpha virt. eigenvalues -- 17.77783 17.87776 23.74340 23.75376 23.87269 Alpha virt. eigenvalues -- 23.96119 23.99250 24.02305 24.08605 24.09001 Alpha virt. eigenvalues -- 24.10119 24.10563 24.11528 24.13818 24.14806 Alpha virt. eigenvalues -- 24.16628 24.21353 24.22377 24.24201 24.25025 Alpha virt. eigenvalues -- 24.26711 24.29815 24.30653 35.67975 35.68146 Alpha virt. eigenvalues -- 35.78142 35.80417 35.93643 50.16922 66.96132 Alpha virt. eigenvalues -- 66.99932 189.55948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.208258 -0.000040 -0.001494 -0.027122 -0.026296 0.000872 2 F -0.000040 9.344541 0.000243 0.000882 0.001674 -0.000012 3 F -0.001494 0.000243 9.277505 -0.004890 -0.000604 0.000230 4 O -0.027122 0.000882 -0.004890 8.324684 0.073519 0.001257 5 H -0.026296 0.001674 -0.000604 0.073519 0.668575 -0.002066 6 N 0.000872 -0.000012 0.000230 0.001257 -0.002066 6.905529 7 N 0.000775 -0.000878 -0.008025 0.012350 0.002644 -0.029035 8 N 0.023959 0.001201 -0.013695 0.015463 -0.049519 0.055165 9 N -0.107263 -0.000015 -0.003435 0.008649 0.011264 -0.000004 10 N 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000097 -0.003868 -0.000557 0.000968 -0.000864 0.239416 12 C -0.001465 -0.001711 0.000500 -0.016860 0.025881 0.257173 13 C -0.132086 -0.001279 0.088082 -0.122400 -0.004900 -0.001107 14 C -0.755678 0.013113 -0.149115 0.526357 -0.267869 0.023899 15 C -0.104429 -0.018542 -0.097322 -0.229158 0.235184 -0.027427 16 C -0.093738 -0.074775 -0.008952 -0.035793 0.030502 0.007130 17 C -0.045520 0.353153 -0.020010 0.119750 -0.088117 0.014387 18 C -0.010309 -0.260494 0.036823 0.009046 0.040032 -0.008802 19 C 0.044242 -0.012382 -0.070952 0.032933 -0.025868 0.006149 20 C 0.204113 -0.005761 0.188687 -0.008609 0.022340 0.007588 21 C -0.229668 0.008273 0.010090 0.028633 -0.072368 0.013702 22 C 0.308876 0.000035 0.074557 -0.266813 0.055101 0.006226 23 C -2.258983 -0.000024 -0.000035 0.069760 0.026167 -0.000243 24 C 1.446343 -0.000100 0.002065 -0.087740 0.091378 0.000121 25 C 0.292299 -0.000002 -0.000745 -0.006412 0.004424 0.000001 26 C -0.287586 -0.000000 0.000079 -0.001972 0.004281 -0.000003 27 C -0.100129 0.000000 0.000004 -0.000013 -0.000164 -0.000000 28 C -0.010922 -0.000000 -0.000010 -0.000075 0.000133 0.000000 29 C -0.008576 0.000000 0.000013 0.000385 0.000119 0.000000 30 C 0.295454 0.000000 0.000356 -0.000263 -0.001174 0.000006 31 C -0.006254 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H 0.000091 0.000273 0.000215 -0.000361 -0.000239 -0.020193 33 H -0.001325 -0.000086 0.000203 0.001215 -0.007109 -0.005396 34 H 0.030473 -0.025233 -0.003020 -0.005246 -0.030664 -0.000460 35 H -0.000032 -0.007870 -0.003107 -0.000471 0.000010 0.000178 36 H 0.059070 -0.000250 0.018127 0.014425 0.002332 -0.000288 37 H -0.197779 0.000001 -0.000014 0.002947 0.001555 0.000002 38 H 0.011650 -0.000000 0.000005 -0.000263 -0.000106 -0.000000 39 H -0.000560 0.000000 -0.000000 0.000005 0.000006 0.000000 40 H -0.000740 -0.000000 0.000002 0.000005 -0.000000 -0.000000 41 H 0.011844 0.000001 0.000089 -0.000376 -0.000359 0.000003 42 H 0.012019 0.000173 -0.025635 0.013036 -0.005762 -0.001415 43 H -0.020367 -0.000119 0.003730 -0.010632 -0.000340 0.000216 7 8 9 10 11 12 1 S 0.000775 0.023959 -0.107263 0.000002 -0.000097 -0.001465 2 F -0.000878 0.001201 -0.000015 0.000000 -0.003868 -0.001711 3 F -0.008025 -0.013695 -0.003435 0.000000 -0.000557 0.000500 4 O 0.012350 0.015463 0.008649 0.000000 0.000968 -0.016860 5 H 0.002644 -0.049519 0.011264 0.000000 -0.000864 0.025881 6 N -0.029035 0.055165 -0.000004 -0.000000 0.239416 0.257173 7 N 7.041018 0.039809 0.000367 -0.000000 0.302386 -0.103046 8 N 0.039809 6.773223 -0.003340 0.000000 -0.129594 0.390925 9 N 0.000367 -0.003340 7.174825 0.000007 -0.000084 0.000740 10 N -0.000000 0.000000 0.000007 6.962038 -0.000000 0.000000 11 C 0.302386 -0.129594 -0.000084 -0.000000 5.151836 -0.204294 12 C -0.103046 0.390925 0.000740 0.000000 -0.204294 5.416087 13 C -0.134150 -0.104704 -0.021872 -0.000000 -0.020382 -0.268924 14 C 0.003798 -0.400483 0.027022 0.000001 0.137475 -0.205161 15 C 0.057537 -0.027125 0.113189 0.000000 -0.056084 0.325905 16 C 0.067288 0.002678 0.014799 -0.000000 -0.002519 0.067055 17 C -0.029370 -0.012604 0.000853 -0.000000 0.000576 -0.097310 18 C -0.032140 -0.031437 0.001359 0.000000 0.016214 0.014416 19 C 0.081110 0.106056 -0.013443 -0.000000 0.006525 -0.007592 20 C 0.056274 0.001962 -0.012262 0.000000 -0.018183 0.006577 21 C 0.011183 0.205933 0.103712 -0.000004 0.008075 -0.169332 22 C -0.008679 -0.150420 -0.184730 0.000142 0.005897 -0.115845 23 C 0.000685 -0.003304 -0.002003 0.000332 -0.000036 -0.000112 24 C -0.003022 -0.012799 0.141485 -0.000497 -0.000687 -0.003788 25 C -0.000157 -0.001225 -0.168345 0.023865 -0.000007 -0.000413 26 C -0.000058 -0.000136 -0.079987 0.011518 -0.000006 -0.000128 27 C -0.000001 0.000007 -0.018506 -0.052298 0.000000 -0.000001 28 C -0.000000 -0.000011 0.029900 0.513206 0.000000 -0.000005 29 C 0.000018 0.000015 0.021340 -0.015493 0.000002 0.000030 30 C 0.000123 0.000277 0.183437 -0.012734 0.000002 0.000138 31 C 0.000000 -0.000001 -0.001151 -0.133553 0.000000 -0.000000 32 H -0.057468 0.030604 -0.000009 -0.000000 0.374987 -0.015410 33 H -0.004924 -0.028747 0.000107 -0.000000 -0.023897 0.392485 34 H 0.000765 0.030333 -0.001022 0.000000 -0.003551 -0.003802 35 H 0.000600 -0.001546 0.000022 0.000000 -0.000217 -0.000266 36 H -0.011098 -0.020329 -0.057960 0.000001 0.002306 -0.005849 37 H 0.000046 0.000071 0.014110 0.000031 -0.000007 -0.000170 38 H -0.000004 -0.000017 0.003325 -0.000019 0.000001 -0.000008 39 H 0.000000 0.000000 -0.000463 -0.004638 0.000000 0.000000 40 H -0.000000 -0.000001 0.001065 -0.004376 0.000000 0.000001 41 H 0.000053 0.000140 -0.034031 -0.000067 -0.000002 -0.000020 42 H 0.005453 0.043653 0.000197 -0.000000 -0.002669 0.008885 43 H 0.018181 -0.057857 -0.003270 0.000000 -0.012001 -0.002528 13 14 15 16 17 18 1 S -0.132086 -0.755678 -0.104429 -0.093738 -0.045520 -0.010309 2 F -0.001279 0.013113 -0.018542 -0.074775 0.353153 -0.260494 3 F 0.088082 -0.149115 -0.097322 -0.008952 -0.020010 0.036823 4 O -0.122400 0.526357 -0.229158 -0.035793 0.119750 0.009046 5 H -0.004900 -0.267869 0.235184 0.030502 -0.088117 0.040032 6 N -0.001107 0.023899 -0.027427 0.007130 0.014387 -0.008802 7 N -0.134150 0.003798 0.057537 0.067288 -0.029370 -0.032140 8 N -0.104704 -0.400483 -0.027125 0.002678 -0.012604 -0.031437 9 N -0.021872 0.027022 0.113189 0.014799 0.000853 0.001359 10 N -0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000000 11 C -0.020382 0.137475 -0.056084 -0.002519 0.000576 0.016214 12 C -0.268924 -0.205161 0.325905 0.067055 -0.097310 0.014416 13 C 9.722681 -0.948582 -0.096146 -0.315122 0.224451 0.053266 14 C -0.948582 15.426698 0.933415 -0.433087 0.591448 -0.015497 15 C -0.096146 0.933415 10.833773 0.384898 -1.779400 0.129848 16 C -0.315122 -0.433087 0.384898 7.970373 -1.040564 -0.494020 17 C 0.224451 0.591448 -1.779400 -1.040564 9.285193 -0.710983 18 C 0.053266 -0.015497 0.129848 -0.494020 -0.710983 6.826833 19 C -0.844597 -1.029420 -2.184113 0.489186 0.102016 -0.082712 20 C -0.473834 -1.639650 0.562621 -0.190479 -0.498398 -0.176512 21 C -0.843190 -1.057995 -1.809595 -0.409839 0.050045 -0.069880 22 C -0.440887 -2.331270 -1.981570 -0.020845 -0.069219 0.076657 23 C 0.082209 0.557084 0.000746 0.087846 0.027538 -0.005628 24 C 0.099533 -2.744191 0.221781 -0.137154 -0.078099 0.026297 25 C 0.023337 -0.268484 0.029547 -0.012246 -0.003398 0.000922 26 C 0.021607 -0.161501 0.010691 -0.004968 -0.001461 0.000379 27 C 0.001814 0.027956 0.000367 0.000220 0.000098 -0.000050 28 C 0.000174 -0.020151 -0.000514 -0.000105 -0.000024 0.000013 29 C -0.006265 0.036217 0.000413 0.002312 0.000405 -0.000120 30 C -0.033410 -0.103204 -0.030362 -0.002058 -0.001460 0.000621 31 C 0.000065 -0.000434 -0.000008 0.000055 0.000012 -0.000005 32 H 0.038215 -0.017942 0.000659 -0.006216 0.005661 -0.002643 33 H 0.085594 -0.026216 -0.030961 0.005779 0.016579 0.000713 34 H -0.089184 -0.089191 -0.058154 0.429663 -0.080234 -0.064404 35 H -0.002030 0.010141 0.000974 -0.017179 -0.082730 0.388483 36 H 0.206783 -0.190797 -0.023039 -0.021813 0.038451 0.001606 37 H -0.002002 0.037017 -0.001947 0.003618 0.001033 -0.000112 38 H 0.001107 -0.013921 -0.000512 -0.000522 -0.000116 0.000018 39 H -0.000032 0.000594 0.000020 0.000012 0.000002 -0.000001 40 H 0.000086 0.001253 0.000215 0.000030 0.000017 -0.000006 41 H -0.004413 -0.017274 -0.006356 -0.000121 -0.000566 -0.000059 42 H 0.138889 -0.116364 -0.222350 0.005686 0.005107 0.005369 43 H 0.482695 -0.016082 0.016890 -0.014194 0.001453 -0.002594 19 20 21 22 23 24 1 S 0.044242 0.204113 -0.229668 0.308876 -2.258983 1.446343 2 F -0.012382 -0.005761 0.008273 0.000035 -0.000024 -0.000100 3 F -0.070952 0.188687 0.010090 0.074557 -0.000035 0.002065 4 O 0.032933 -0.008609 0.028633 -0.266813 0.069760 -0.087740 5 H -0.025868 0.022340 -0.072368 0.055101 0.026167 0.091378 6 N 0.006149 0.007588 0.013702 0.006226 -0.000243 0.000121 7 N 0.081110 0.056274 0.011183 -0.008679 0.000685 -0.003022 8 N 0.106056 0.001962 0.205933 -0.150420 -0.003304 -0.012799 9 N -0.013443 -0.012262 0.103712 -0.184730 -0.002003 0.141485 10 N -0.000000 0.000000 -0.000004 0.000142 0.000332 -0.000497 11 C 0.006525 -0.018183 0.008075 0.005897 -0.000036 -0.000687 12 C -0.007592 0.006577 -0.169332 -0.115845 -0.000112 -0.003788 13 C -0.844597 -0.473834 -0.843190 -0.440887 0.082209 0.099533 14 C -1.029420 -1.639650 -1.057995 -2.331270 0.557084 -2.744191 15 C -2.184113 0.562621 -1.809595 -1.981570 0.000746 0.221781 16 C 0.489186 -0.190479 -0.409839 -0.020845 0.087846 -0.137154 17 C 0.102016 -0.498398 0.050045 -0.069219 0.027538 -0.078099 18 C -0.082712 -0.176512 -0.069880 0.076657 -0.005628 0.026297 19 C 11.502992 -2.157581 0.415925 0.353231 -0.001199 -0.100278 20 C -2.157581 9.420696 -0.094632 0.732907 -0.117308 0.228000 21 C 0.415925 -0.094632 8.877478 -0.030263 0.557504 0.493170 22 C 0.353231 0.732907 -0.030263 16.207326 0.218177 -4.579596 23 C -0.001199 -0.117308 0.557504 0.218177 10.921126 -3.095839 24 C -0.100278 0.228000 0.493170 -4.579596 -3.095839 13.366990 25 C -0.014115 0.001031 -0.013425 -0.676114 -0.718388 1.484907 26 C -0.004673 -0.004651 0.139284 -2.194782 -0.381516 0.248087 27 C -0.000208 -0.002350 0.008215 0.294520 -0.100892 0.146642 28 C 0.000225 0.000697 -0.011298 -0.284284 -0.257628 -0.483226 29 C 0.002752 0.000006 0.044626 0.383893 0.642467 0.246293 30 C 0.012047 0.031759 -0.272337 0.017882 -1.376572 -0.373471 31 C 0.000004 -0.000169 0.003802 -0.016975 -0.004312 0.033370 32 H -0.007127 0.005592 0.000178 0.000202 0.000051 0.000080 33 H -0.007889 -0.008525 -0.006100 0.000523 0.000280 -0.000642 34 H 0.060689 0.046907 0.054938 0.033373 -0.012262 0.004345 35 H -0.022375 0.021341 -0.000343 0.000581 -0.000082 0.000021 36 H 0.023082 -0.004544 0.139723 -0.063650 -0.057608 0.002007 37 H 0.000421 -0.002175 0.016142 0.082632 0.584880 -0.239409 38 H -0.000113 0.000294 -0.002409 -0.112031 -0.107024 0.038571 39 H 0.000004 -0.000010 0.000235 0.012322 0.019243 0.017095 40 H -0.000078 -0.000228 0.002019 0.006381 0.008525 0.007793 41 H 0.002694 0.004469 -0.021037 0.033372 -0.027373 0.022580 42 H 0.016690 0.047979 0.198319 0.109939 -0.006505 0.016277 43 H -0.008595 -0.013644 0.001133 -0.031882 0.024439 -0.020830 25 26 27 28 29 30 1 S 0.292299 -0.287586 -0.100129 -0.010922 -0.008576 0.295454 2 F -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 F -0.000745 0.000079 0.000004 -0.000010 0.000013 0.000356 4 O -0.006412 -0.001972 -0.000013 -0.000075 0.000385 -0.000263 5 H 0.004424 0.004281 -0.000164 0.000133 0.000119 -0.001174 6 N 0.000001 -0.000003 -0.000000 0.000000 0.000000 0.000006 7 N -0.000157 -0.000058 -0.000001 -0.000000 0.000018 0.000123 8 N -0.001225 -0.000136 0.000007 -0.000011 0.000015 0.000277 9 N -0.168345 -0.079987 -0.018506 0.029900 0.021340 0.183437 10 N 0.023865 0.011518 -0.052298 0.513206 -0.015493 -0.012734 11 C -0.000007 -0.000006 0.000000 0.000000 0.000002 0.000002 12 C -0.000413 -0.000128 -0.000001 -0.000005 0.000030 0.000138 13 C 0.023337 0.021607 0.001814 0.000174 -0.006265 -0.033410 14 C -0.268484 -0.161501 0.027956 -0.020151 0.036217 -0.103204 15 C 0.029547 0.010691 0.000367 -0.000514 0.000413 -0.030362 16 C -0.012246 -0.004968 0.000220 -0.000105 0.002312 -0.002058 17 C -0.003398 -0.001461 0.000098 -0.000024 0.000405 -0.001460 18 C 0.000922 0.000379 -0.000050 0.000013 -0.000120 0.000621 19 C -0.014115 -0.004673 -0.000208 0.000225 0.002752 0.012047 20 C 0.001031 -0.004651 -0.002350 0.000697 0.000006 0.031759 21 C -0.013425 0.139284 0.008215 -0.011298 0.044626 -0.272337 22 C -0.676114 -2.194782 0.294520 -0.284284 0.383893 0.017882 23 C -0.718388 -0.381516 -0.100892 -0.257628 0.642467 -1.376572 24 C 1.484907 0.248087 0.146642 -0.483226 0.246293 -0.373471 25 C 6.657931 0.652644 -0.841321 -0.262855 -0.570232 0.527099 26 C 0.652644 8.777821 -0.353563 0.940865 -1.306549 0.414993 27 C -0.841321 -0.353563 8.035727 -0.324696 -0.600201 -0.698669 28 C -0.262855 0.940865 -0.324696 8.164322 -0.240989 0.748571 29 C -0.570232 -1.306549 -0.600201 -0.240989 8.342004 -1.063122 30 C 0.527099 0.414993 -0.698669 0.748571 -1.063122 7.650695 31 C -0.798275 -0.476272 0.566212 -3.380889 0.030478 -0.195678 32 H 0.000007 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000172 -0.000008 -0.000004 -0.000002 -0.000001 -0.000070 34 H -0.000090 -0.000528 -0.000067 0.000001 0.000029 0.000792 35 H -0.000008 -0.000007 -0.000001 -0.000000 0.000003 0.000002 36 H 0.043946 0.017062 0.002155 0.003087 -0.023335 -0.001182 37 H -0.026880 -0.060402 -0.020803 -0.008876 0.039810 -0.028683 38 H -0.106295 0.597621 0.006401 0.075366 -0.100416 0.063551 39 H 0.059928 -0.063617 0.399377 -0.074910 0.047463 -0.038808 40 H 0.021656 -0.018331 0.034477 -0.049723 0.430434 -0.086964 41 H -0.063685 0.011504 -0.014446 0.014184 -0.002410 0.438497 42 H -0.001533 -0.000111 -0.000171 0.000013 0.000390 0.001561 43 H 0.000658 0.001756 0.000483 -0.000062 -0.000434 -0.003591 31 32 33 34 35 36 1 S -0.006254 0.000091 -0.001325 0.030473 -0.000032 0.059070 2 F -0.000000 0.000273 -0.000086 -0.025233 -0.007870 -0.000250 3 F -0.000000 0.000215 0.000203 -0.003020 -0.003107 0.018127 4 O -0.000000 -0.000361 0.001215 -0.005246 -0.000471 0.014425 5 H 0.000000 -0.000239 -0.007109 -0.030664 0.000010 0.002332 6 N -0.000000 -0.020193 -0.005396 -0.000460 0.000178 -0.000288 7 N 0.000000 -0.057468 -0.004924 0.000765 0.000600 -0.011098 8 N -0.000001 0.030604 -0.028747 0.030333 -0.001546 -0.020329 9 N -0.001151 -0.000009 0.000107 -0.001022 0.000022 -0.057960 10 N -0.133553 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.374987 -0.023897 -0.003551 -0.000217 0.002306 12 C -0.000000 -0.015410 0.392485 -0.003802 -0.000266 -0.005849 13 C 0.000065 0.038215 0.085594 -0.089184 -0.002030 0.206783 14 C -0.000434 -0.017942 -0.026216 -0.089191 0.010141 -0.190797 15 C -0.000008 0.000659 -0.030961 -0.058154 0.000974 -0.023039 16 C 0.000055 -0.006216 0.005779 0.429663 -0.017179 -0.021813 17 C 0.000012 0.005661 0.016579 -0.080234 -0.082730 0.038451 18 C -0.000005 -0.002643 0.000713 -0.064404 0.388483 0.001606 19 C 0.000004 -0.007127 -0.007889 0.060689 -0.022375 0.023082 20 C -0.000169 0.005592 -0.008525 0.046907 0.021341 -0.004544 21 C 0.003802 0.000178 -0.006100 0.054938 -0.000343 0.139723 22 C -0.016975 0.000202 0.000523 0.033373 0.000581 -0.063650 23 C -0.004312 0.000051 0.000280 -0.012262 -0.000082 -0.057608 24 C 0.033370 0.000080 -0.000642 0.004345 0.000021 0.002007 25 C -0.798275 0.000007 -0.000172 -0.000090 -0.000008 0.043946 26 C -0.476272 0.000003 -0.000008 -0.000528 -0.000007 0.017062 27 C 0.566212 0.000000 -0.000004 -0.000067 -0.000001 0.002155 28 C -3.380889 0.000000 -0.000002 0.000001 -0.000000 0.003087 29 C 0.030478 -0.000001 -0.000001 0.000029 0.000003 -0.023335 30 C -0.195678 -0.000005 -0.000070 0.000792 0.000002 -0.001182 31 C 11.119710 0.000000 0.000000 -0.000002 -0.000000 0.000102 32 H 0.000000 0.637513 0.004464 -0.000253 -0.000215 0.000809 33 H 0.000000 0.004464 0.605839 -0.000629 0.000007 0.000196 34 H -0.000002 -0.000253 -0.000629 0.729797 0.002737 -0.006710 35 H -0.000000 -0.000215 0.000007 0.002737 0.629214 -0.000280 36 H 0.000102 0.000809 0.000196 -0.006710 -0.000280 0.836157 37 H 0.000829 -0.000000 0.000134 -0.000417 -0.000003 -0.003313 38 H 0.014326 0.000000 -0.000004 -0.000003 -0.000000 0.001597 39 H -0.055510 -0.000000 -0.000000 -0.000000 0.000000 -0.000105 40 H -0.030880 0.000000 0.000000 -0.000003 0.000000 0.000378 41 H 0.004408 -0.000002 -0.000024 0.000227 0.000001 -0.011163 42 H 0.000004 -0.002618 0.008243 0.005227 0.000059 -0.045357 43 H 0.000002 0.000922 -0.012691 -0.004599 0.000035 0.005922 37 38 39 40 41 42 1 S -0.197779 0.011650 -0.000560 -0.000740 0.011844 0.012019 2 F 0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000173 3 F -0.000014 0.000005 -0.000000 0.000002 0.000089 -0.025635 4 O 0.002947 -0.000263 0.000005 0.000005 -0.000376 0.013036 5 H 0.001555 -0.000106 0.000006 -0.000000 -0.000359 -0.005762 6 N 0.000002 -0.000000 0.000000 -0.000000 0.000003 -0.001415 7 N 0.000046 -0.000004 0.000000 -0.000000 0.000053 0.005453 8 N 0.000071 -0.000017 0.000000 -0.000001 0.000140 0.043653 9 N 0.014110 0.003325 -0.000463 0.001065 -0.034031 0.000197 10 N 0.000031 -0.000019 -0.004638 -0.004376 -0.000067 -0.000000 11 C -0.000007 0.000001 0.000000 0.000000 -0.000002 -0.002669 12 C -0.000170 -0.000008 0.000000 0.000001 -0.000020 0.008885 13 C -0.002002 0.001107 -0.000032 0.000086 -0.004413 0.138889 14 C 0.037017 -0.013921 0.000594 0.001253 -0.017274 -0.116364 15 C -0.001947 -0.000512 0.000020 0.000215 -0.006356 -0.222350 16 C 0.003618 -0.000522 0.000012 0.000030 -0.000121 0.005686 17 C 0.001033 -0.000116 0.000002 0.000017 -0.000566 0.005107 18 C -0.000112 0.000018 -0.000001 -0.000006 -0.000059 0.005369 19 C 0.000421 -0.000113 0.000004 -0.000078 0.002694 0.016690 20 C -0.002175 0.000294 -0.000010 -0.000228 0.004469 0.047979 21 C 0.016142 -0.002409 0.000235 0.002019 -0.021037 0.198319 22 C 0.082632 -0.112031 0.012322 0.006381 0.033372 0.109939 23 C 0.584880 -0.107024 0.019243 0.008525 -0.027373 -0.006505 24 C -0.239409 0.038571 0.017095 0.007793 0.022580 0.016277 25 C -0.026880 -0.106295 0.059928 0.021656 -0.063685 -0.001533 26 C -0.060402 0.597621 -0.063617 -0.018331 0.011504 -0.000111 27 C -0.020803 0.006401 0.399377 0.034477 -0.014446 -0.000171 28 C -0.008876 0.075366 -0.074910 -0.049723 0.014184 0.000013 29 C 0.039810 -0.100416 0.047463 0.430434 -0.002410 0.000390 30 C -0.028683 0.063551 -0.038808 -0.086964 0.438497 0.001561 31 C 0.000829 0.014326 -0.055510 -0.030880 0.004408 0.000004 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000002 -0.002618 33 H 0.000134 -0.000004 -0.000000 0.000000 -0.000024 0.008243 34 H -0.000417 -0.000003 -0.000000 -0.000003 0.000227 0.005227 35 H -0.000003 -0.000000 0.000000 0.000000 0.000001 0.000059 36 H -0.003313 0.001597 -0.000105 0.000378 -0.011163 -0.045357 37 H 0.793661 -0.053243 0.003722 0.000081 -0.003258 -0.000017 38 H -0.053243 0.687147 -0.016484 0.001109 -0.000008 0.000006 39 H 0.003722 -0.016484 0.598939 0.000080 0.001268 -0.000000 40 H 0.000081 0.001109 0.000080 0.594321 -0.014234 -0.000011 41 H -0.003258 -0.000008 0.001268 -0.014234 0.642505 0.000510 42 H -0.000017 0.000006 -0.000000 -0.000011 0.000510 0.674825 43 H 0.000484 0.000018 -0.000001 0.000014 -0.000438 -0.042347 43 1 S -0.020367 2 F -0.000119 3 F 0.003730 4 O -0.010632 5 H -0.000340 6 N 0.000216 7 N 0.018181 8 N -0.057857 9 N -0.003270 10 N 0.000000 11 C -0.012001 12 C -0.002528 13 C 0.482695 14 C -0.016082 15 C 0.016890 16 C -0.014194 17 C 0.001453 18 C -0.002594 19 C -0.008595 20 C -0.013644 21 C 0.001133 22 C -0.031882 23 C 0.024439 24 C -0.020830 25 C 0.000658 26 C 0.001756 27 C 0.000483 28 C -0.000062 29 C -0.000434 30 C -0.003591 31 C 0.000002 32 H 0.000922 33 H -0.012691 34 H -0.004599 35 H 0.000035 36 H 0.005922 37 H 0.000484 38 H 0.000018 39 H -0.000001 40 H 0.000014 41 H -0.000438 42 H -0.042347 43 H 0.575808 Mulliken charges: 1 1 S -0.521882 2 F -0.310121 3 F -0.289985 4 O -0.430804 5 H 0.287269 6 N -0.442796 7 N -0.280409 8 N 0.327415 9 N -0.138577 10 N -0.287463 11 C 0.232941 12 C 0.317240 13 C -0.359090 14 C 0.666071 15 C 0.926443 16 C -0.232820 17 C -0.198645 18 C 0.339490 19 C -0.663660 20 C -0.162336 21 C -0.278619 22 C 0.545100 23 C 0.705815 24 C -0.423863 25 C 0.730622 26 C -0.447382 27 C -0.396121 28 C 0.920500 29 C -0.333773 30 C -0.064044 31 C -0.673012 32 H 0.030177 33 H 0.043060 34 H 0.049429 35 H 0.084354 36 H 0.129345 37 H 0.066283 38 H 0.011406 39 H 0.094825 40 H 0.095634 41 H 0.033369 42 H 0.154354 43 H 0.144259 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.521882 2 F -0.310121 3 F -0.289985 4 O -0.143535 6 N -0.442796 7 N -0.280409 8 N 0.327415 9 N -0.138577 10 N -0.287463 11 C 0.263118 12 C 0.360300 13 C -0.060477 14 C 0.666071 15 C 0.926443 16 C -0.183391 17 C -0.198645 18 C 0.423844 19 C -0.663660 20 C -0.162336 21 C -0.149274 22 C 0.545100 23 C 0.772098 24 C -0.423863 25 C 0.730622 26 C -0.435975 27 C -0.301297 28 C 0.920500 29 C -0.238139 30 C -0.030675 31 C -0.673012 Electronic spatial extent (au): = 101776.9023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0600 Y= -11.0597 Z= 8.4966 Tot= 13.9869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3958 YY= -348.2402 ZZ= -158.8389 XY= -8.0800 XZ= 45.3483 YZ= -29.0652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.4292 YY= -118.4153 ZZ= 70.9861 XY= -8.0800 XZ= 45.3483 YZ= -29.0652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.2266 YYY= -6129.6325 ZZZ= -4937.4812 XYY= -577.5172 XXY= -1416.1169 XXZ= -1153.2035 XZZ= 129.4789 YZZ= -2186.8358 YYZ= -2079.4360 XYZ= 231.7638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7649.3705 YYYY= -87311.2706 ZZZZ= -108582.0500 XXXY= -8455.6237 XXXZ= -5407.6153 YYYX= -11167.0530 YYYZ= -39350.6359 ZZZX= -221.6846 ZZZY= -50471.9484 XXYY= -12704.8538 XXZZ= -12529.8229 YYZZ= -35356.7599 XXYZ= -9109.0497 YYXZ= -849.5660 ZZXY= 451.7394 N-N= 2.822870246887D+03 E-N=-9.762182344942D+03 KE= 1.752311605118D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C21H13F2N5O1S1\JACOL\28-Jun-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=chloroform)\\gaussian input\\0,1\S ,0,2.233509,5.334818,7.763222\F,0,-0.209894,7.357411,1.458867\F,0,3.03 5369,10.100014,4.839434\O,0,2.786706,5.893093,5.091421\H,0,1.841248,5. 708156,5.039611\N,0,4.846992,6.242514,1.499951\N,0,4.806147,8.242574,2 .548187\N,0,4.711679,7.233183,3.441755\N,0,1.918383,7.707936,8.768187\ N,0,-0.159786,9.19053,15.909497\C,0,4.889037,7.595891,1.40399\C,0,4.72 5145,6.052943,2.797272\C,0,4.467,7.50701,4.832553\C,0,2.978508,7.28597 8,5.179773\C,0,2.07701,8.054414,4.163796\C,0,1.283488,7.344903,3.26330 2\C,0,0.54987,8.049985,2.326614\C,0,0.525014,9.443424,2.307317\C,0,1.3 48584,10.127414,3.174049\C,0,2.124171,9.440038,4.058439\C,0,2.626826,7 .812877,6.505995\C,0,2.252313,7.097362,7.625955\C,0,1.777308,5.495466, 9.377442\C,0,1.657985,6.836583,9.749519\C,0,1.270654,7.320232,11.08042 4\C,0,1.068281,6.441357,12.147539\C,0,0.700191,6.918346,13.391462\C,0, 0.530006,8.292028,13.583786\C,0,0.732361,9.179798,12.523092\C,0,1.0999 06,8.692681,11.283614\C,0,0.149356,8.788422,14.867555\H,0,4.989755,8.1 18184,0.467334\H,0,4.647005,5.111148,3.311731\H,0,1.269205,6.266379,3. 229076\H,0,-0.182978,9.937086,1.649715\H,0,2.643803,8.886339,6.628799\ H,0,1.608278,4.622604,9.98555\H,0,1.201546,5.377068,12.017743\H,0,0.54 5499,6.23592,14.214043\H,0,0.600086,10.240751,12.676312\H,0,1.258258,9 .368522,10.456578\H,0,4.749546,8.536223,5.018563\H,0,5.061635,6.838399 ,5.451938\\Version=ES64L-G16RevA.03\HF=-1757.2103132\RMSD=3.275e-09\PG =C01 [X(C21H13F2N5O1S1)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 19 hours 28 minutes 10.9 seconds. Elapsed time: 0 days 4 hours 52 minutes 21.4 seconds. File lengths (MBytes): RWF= 4554 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 19:25:49 2023.