Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_chloroform_NMR.com Output=isavuconazole_2113413_PW6B95D3_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92360.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= 92362. 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 4-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm NMR=GIAO scrf(cpcm, solvent=chloroform) -------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=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=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=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: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 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. Raffenetti 2 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= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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. EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 19 cycles NFock= 19 Conv=0.47D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10297245D+02 **** Warning!!: The smallest alpha delta epsilon is 0.42105069D-01 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.48D-12 3.33D-08 XBig12= 1.38D+03 1.29D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 3.30D+01 4.67D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 9.21D-01 3.46D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.66D-02 6.73D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 2.81D-04 6.50D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 2.27D-06 6.08D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 1.96D-08 4.80D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 1.79D-10 2.66D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 1.09D-12 2.63D-07. InvSVY: IOpt=1 It= 1 EMax= 7.56D-15 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 204.5296 Anisotropy = 333.1324 XX= 390.9459 YX= -34.9252 ZX= 113.7728 XY= 17.8698 YY= 110.4043 ZY= -76.8530 XZ= 91.1832 YZ= -32.6134 ZZ= 112.2385 Eigenvalues: 42.0858 144.8850 426.6179 2 F Isotropic = 295.2888 Anisotropy = 68.3304 XX= 335.8516 YX= 1.3755 ZX= -3.3489 XY= 5.7176 YY= 248.4845 ZY= 18.0002 XZ= -22.6868 YZ= 44.3734 ZZ= 301.5302 Eigenvalues: 233.3229 311.7011 340.8424 3 F Isotropic = 300.5132 Anisotropy = 112.2753 XX= 325.4923 YX= -41.4112 ZX= -26.7948 XY= 19.3404 YY= 272.5423 ZY= 23.6121 XZ= -64.4025 YZ= 66.2635 ZZ= 303.5051 Eigenvalues: 236.1410 290.0353 375.3634 4 O Isotropic = 263.4097 Anisotropy = 78.9664 XX= 307.7275 YX= 19.6284 ZX= 22.3547 XY= 0.5562 YY= 234.6119 ZY= -13.8075 XZ= 24.3514 YZ= -15.6307 ZZ= 247.8897 Eigenvalues: 219.6971 254.4780 316.0540 5 H Isotropic = 29.7791 Anisotropy = 14.0074 XX= 35.6794 YX= 7.6015 ZX= 1.7150 XY= 4.3271 YY= 27.9184 ZY= -1.2949 XZ= 3.4541 YZ= -1.4300 ZZ= 25.7395 Eigenvalues: 22.6598 27.5601 39.1174 6 N Isotropic = 1.3260 Anisotropy = 351.4182 XX= 232.9288 YX= -13.2762 ZX= 28.3228 XY= -11.0626 YY= -124.9112 ZY= 36.0692 XZ= 29.9510 YZ= 63.5961 ZZ= -104.0396 Eigenvalues: -167.3326 -64.2942 235.6048 7 N Isotropic = -39.4800 Anisotropy = 304.4455 XX= 159.5173 YX= -6.8968 ZX= 44.2886 XY= -15.3464 YY= -113.8702 ZY= 89.9000 XZ= 27.5889 YZ= 68.0611 ZZ= -164.0872 Eigenvalues: -225.1517 -56.7721 163.4836 8 N Isotropic = 49.1587 Anisotropy = 140.4474 XX= 140.2121 YX= -1.5152 ZX= 21.6534 XY= -2.3964 YY= 66.0113 ZY= -0.4334 XZ= 23.1408 YZ= -11.4161 ZZ= -58.7472 Eigenvalues: -61.4897 66.1756 142.7903 9 N Isotropic = -97.8528 Anisotropy = 478.5727 XX= 173.1040 YX= -2.3570 ZX= 173.3256 XY= -3.6962 YY= -77.4886 ZY= 28.1846 XZ= 168.6414 YZ= 47.5279 ZZ= -389.1740 Eigenvalues: -440.9087 -73.8455 221.1956 10 N Isotropic = -13.7142 Anisotropy = 382.9198 XX= -123.9005 YX= -35.9003 ZX= -94.4288 XY= -36.1858 YY= -86.0653 ZY= 115.9031 XZ= -94.3982 YZ= 115.8320 ZZ= 168.8231 Eigenvalues: -151.8533 -130.8550 241.5656 11 C Isotropic = 47.7597 Anisotropy = 113.8017 XX= 122.9021 YX= -6.1860 ZX= 7.0302 XY= -6.7043 YY= 17.9226 ZY= 38.2014 XZ= 9.7700 YZ= 43.0217 ZZ= 2.4543 Eigenvalues: -31.8763 51.5278 123.6275 12 C Isotropic = 53.4393 Anisotropy = 114.4980 XX= 128.0604 YX= -9.2940 ZX= 16.1300 XY= -6.0760 YY= -14.3057 ZY= 10.8258 XZ= 6.2040 YZ= 22.2412 ZZ= 46.5632 Eigenvalues: -19.2183 49.7650 129.7713 13 C Isotropic = 138.5405 Anisotropy = 30.0831 XX= 141.4844 YX= 0.5839 ZX= -14.9942 XY= 1.7947 YY= 125.7419 ZY= 5.5377 XZ= -10.3929 YZ= 6.3669 ZZ= 148.3952 Eigenvalues: 122.9361 134.0895 158.5959 14 C Isotropic = 103.9523 Anisotropy = 13.4122 XX= 102.3173 YX= -1.5510 ZX= 2.8465 XY= -9.4160 YY= 103.2294 ZY= 0.4627 XZ= 9.1595 YZ= 15.0717 ZZ= 106.3101 Eigenvalues: 91.0644 107.8988 112.8937 15 C Isotropic = 81.5041 Anisotropy = 117.3334 XX= 104.5842 YX= 35.1368 ZX= -57.2524 XY= 27.2022 YY= 53.7946 ZY= 24.4961 XZ= -64.9221 YZ= -1.1641 ZZ= 86.1334 Eigenvalues: 12.2066 72.5793 159.7263 16 C Isotropic = 90.8560 Anisotropy = 128.8114 XX= 140.9851 YX= -31.2614 ZX= -44.9300 XY= -7.8978 YY= 18.2132 ZY= -5.4586 XZ= -48.7524 YZ= -11.6534 ZZ= 113.3696 Eigenvalues: 12.3063 83.5314 176.7302 17 C Isotropic = 36.6123 Anisotropy = 77.6395 XX= 53.3591 YX= -24.8382 ZX= -40.3333 XY= -41.0819 YY= 18.4400 ZY= -44.1515 XZ= -43.5271 YZ= -30.4736 ZZ= 38.0379 Eigenvalues: -39.6043 61.0694 88.3720 18 C Isotropic = 74.0399 Anisotropy = 121.8219 XX= 86.9243 YX= 32.7928 ZX= -67.9755 XY= 27.2773 YY= 36.4842 ZY= 15.7828 XZ= -53.6059 YZ= 5.4278 ZZ= 98.7113 Eigenvalues: 4.1788 62.6864 155.2545 19 C Isotropic = -37.9474 Anisotropy = 234.0712 XX= -65.3568 YX= -10.7919 ZX= -167.8829 XY= 21.7754 YY= -0.8379 ZY= 9.8771 XZ= -180.8685 YZ= -0.7463 ZZ= -47.6475 Eigenvalues: -231.3228 -0.6195 118.1001 20 C Isotropic = 41.9960 Anisotropy = 62.2732 XX= 61.2998 YX= -30.8972 ZX= -23.2302 XY= -41.1447 YY= 2.5367 ZY= -28.6927 XZ= -19.2066 YZ= -30.2081 ZZ= 62.1514 Eigenvalues: -28.6653 71.1418 83.5114 21 C Isotropic = 28.5236 Anisotropy = 174.3767 XX= 122.2802 YX= -3.8796 ZX= 58.4696 XY= -13.9934 YY= -48.7695 ZY= 9.2133 XZ= 50.3592 YZ= 5.2992 ZZ= 12.0600 Eigenvalues: -51.4077 -7.7963 144.7747 22 C Isotropic = 31.4875 Anisotropy = 100.6521 XX= 90.4772 YX= -3.0294 ZX= 27.0895 XY= 4.7111 YY= -9.4132 ZY= -18.0870 XZ= 25.2969 YZ= -3.5838 ZZ= 13.3985 Eigenvalues: -14.9930 10.8666 98.5889 23 C Isotropic = 53.9876 Anisotropy = 149.0670 XX= 142.6649 YX= -30.7481 ZX= 35.2925 XY= -10.6500 YY= -26.8128 ZY= 39.8169 XZ= 29.9322 YZ= 19.9664 ZZ= 46.1106 Eigenvalues: -42.6668 51.2640 153.3655 24 C Isotropic = 35.0145 Anisotropy = 111.6627 XX= 99.2323 YX= 3.4435 ZX= 35.4897 XY= -3.1250 YY= 18.2191 ZY= 15.7730 XZ= 35.0968 YZ= -13.4522 ZZ= -12.4079 Eigenvalues: -22.6575 18.2447 109.4563 25 C Isotropic = 61.6309 Anisotropy = 174.9698 XX= 163.6015 YX= 18.8945 ZX= 49.8772 XY= 17.3377 YY= 29.7627 ZY= -18.7660 XZ= 50.1685 YZ= -14.1904 ZZ= -8.4716 Eigenvalues: -29.2681 35.8833 178.2774 26 C Isotropic = 69.7981 Anisotropy = 170.7550 XX= 173.9043 YX= 20.6499 ZX= 29.6802 XY= 19.4888 YY= -22.3064 ZY= -1.3315 XZ= 33.2121 YZ= -2.1459 ZZ= 57.7963 Eigenvalues: -24.6471 50.4066 183.6347 27 C Isotropic = 62.3724 Anisotropy = 179.2306 XX= 170.3113 YX= 2.7793 ZX= 43.0163 XY= 5.9835 YY= 11.8431 ZY= 34.8190 XZ= 42.2506 YZ= 47.4288 ZZ= 4.9627 Eigenvalues: -36.9953 42.2529 181.8594 28 C Isotropic = 81.2885 Anisotropy = 140.9012 XX= 161.8659 YX= 15.8965 ZX= 45.5091 XY= 16.1350 YY= 70.2335 ZY= -26.8553 XZ= 45.4443 YZ= -27.8212 ZZ= 11.7662 Eigenvalues: -12.3523 80.9952 175.2227 29 C Isotropic = 61.7829 Anisotropy = 180.8077 XX= 171.1398 YX= 22.4815 ZX= 35.0080 XY= 19.0929 YY= -34.2278 ZY= -0.8189 XZ= 36.4958 YZ= -14.0944 ZZ= 48.4369 Eigenvalues: -37.8096 40.8370 182.3214 30 C Isotropic = 68.2714 Anisotropy = 177.3772 XX= 175.1542 YX= 7.7599 ZX= 40.8795 XY= 5.9007 YY= 10.0603 ZY= 36.2764 XZ= 40.2851 YZ= 38.2743 ZZ= 19.5995 Eigenvalues: -25.2955 43.5868 186.5228 31 C Isotropic = 80.5202 Anisotropy = 317.2570 XX= -9.3953 YX= -29.8307 ZX= -77.9725 XY= -29.8198 YY= 19.2366 ZY= 96.3647 XZ= -77.8423 YZ= 96.4395 ZZ= 231.7193 Eigenvalues: -32.4864 -17.9778 292.0249 32 H Isotropic = 24.2491 Anisotropy = 4.4574 XX= 22.3076 YX= -0.0048 ZX= -2.0574 XY= -0.0239 YY= 24.2467 ZY= 0.6023 XZ= -2.0713 YZ= 0.7665 ZZ= 26.1931 Eigenvalues: 21.3916 24.1350 27.2207 33 H Isotropic = 23.2180 Anisotropy = 7.5688 XX= 21.1609 YX= -2.8565 ZX= -2.0720 XY= -1.7424 YY= 24.8241 ZY= 3.2331 XZ= -2.2783 YZ= 1.8669 ZZ= 23.6689 Eigenvalues: 19.7292 21.6608 28.2638 34 H Isotropic = 25.7865 Anisotropy = 9.0908 XX= 26.9979 YX= -0.3995 ZX= 4.1850 XY= -0.0083 YY= 23.0718 ZY= -0.9614 XZ= 5.0561 YZ= -0.9770 ZZ= 27.2898 Eigenvalues: 22.1803 23.3322 31.8470 35 H Isotropic = 23.9512 Anisotropy = 4.9722 XX= 22.2665 YX= -1.2496 ZX= 1.6480 XY= 0.6205 YY= 27.2034 ZY= 0.7764 XZ= 1.3199 YZ= -1.4617 ZZ= 22.3837 Eigenvalues: 20.8400 23.7477 27.2660 36 H Isotropic = 22.8852 Anisotropy = 13.0711 XX= 17.8798 YX= -0.0615 ZX= -4.5754 XY= 0.2184 YY= 19.9269 ZY= -1.7905 XZ= -1.6289 YZ= 0.3149 ZZ= 30.8489 Eigenvalues: 17.1732 19.8832 31.5992 37 H Isotropic = 22.9759 Anisotropy = 9.2111 XX= 18.6803 YX= -1.2607 ZX= -1.9081 XY= -0.5990 YY= 21.9137 ZY= 1.4792 XZ= -2.5617 YZ= 1.0665 ZZ= 28.3337 Eigenvalues: 18.0775 21.7335 29.1166 38 H Isotropic = 23.5724 Anisotropy = 8.8866 XX= 18.6377 YX= -0.3459 ZX= -2.4337 XY= -0.2545 YY= 23.1900 ZY= 0.0951 XZ= -2.7017 YZ= -0.1738 ZZ= 28.8895 Eigenvalues: 18.0131 23.2073 29.4968 39 H Isotropic = 23.7419 Anisotropy = 6.5475 XX= 20.2494 YX= -1.1808 ZX= -1.4865 XY= -0.9555 YY= 26.3472 ZY= 1.7226 XZ= -1.4419 YZ= 2.4288 ZZ= 24.6291 Eigenvalues: 19.7735 23.3453 28.1069 40 H Isotropic = 23.7133 Anisotropy = 7.0245 XX= 20.1598 YX= 0.0759 ZX= -2.1134 XY= -0.0686 YY= 23.3271 ZY= -0.7480 XZ= -1.8918 YZ= -1.5297 ZZ= 27.6531 Eigenvalues: 19.6371 23.1066 28.3963 41 H Isotropic = 22.9410 Anisotropy = 8.8458 XX= 17.5016 YX= -1.4101 ZX= -3.2239 XY= -1.3152 YY= 25.1895 ZY= 2.7723 XZ= -2.5261 YZ= 1.7864 ZZ= 26.1319 Eigenvalues: 16.5796 23.4053 28.8382 42 H Isotropic = 26.4903 Anisotropy = 5.9566 XX= 25.4164 YX= 2.1583 ZX= 0.2485 XY= 1.4145 YY= 29.2807 ZY= 1.0874 XZ= -0.3806 YZ= 2.4904 ZZ= 24.7738 Eigenvalues: 23.7895 25.2200 30.4614 43 H Isotropic = 27.2856 Anisotropy = 5.3713 XX= 28.3354 YX= -2.1983 ZX= 1.6536 XY= -1.1672 YY= 24.8824 ZY= -1.0475 XZ= 1.5357 YZ= -1.7103 ZZ= 28.6390 Eigenvalues: 24.0762 26.9142 30.8665 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33598 -24.89645 -24.89357 -19.36351 -14.57382 Alpha occ. eigenvalues -- -14.51867 -14.50657 -14.49192 -14.47362 -10.42309 Alpha occ. eigenvalues -- -10.41186 -10.39555 -10.39079 -10.38807 -10.38741 Alpha occ. eigenvalues -- -10.37633 -10.37581 -10.37301 -10.36881 -10.36137 Alpha occ. eigenvalues -- -10.35609 -10.35442 -10.34840 -10.34594 -10.34463 Alpha occ. eigenvalues -- -10.34230 -10.33682 -10.32496 -10.31620 -10.29343 Alpha occ. eigenvalues -- -8.12238 -6.05888 -6.05538 -6.05346 -1.25699 Alpha occ. eigenvalues -- -1.24784 -1.11966 -1.10749 -1.03435 -0.94766 Alpha occ. eigenvalues -- -0.94068 -0.91840 -0.89923 -0.87832 -0.86726 Alpha occ. eigenvalues -- -0.86495 -0.83540 -0.80317 -0.80110 -0.77433 Alpha occ. eigenvalues -- -0.76520 -0.74636 -0.69655 -0.68681 -0.65986 Alpha occ. eigenvalues -- -0.65644 -0.64066 -0.63298 -0.62696 -0.61662 Alpha occ. eigenvalues -- -0.60326 -0.59249 -0.57467 -0.56851 -0.55480 Alpha occ. eigenvalues -- -0.54669 -0.53940 -0.52683 -0.51812 -0.51594 Alpha occ. eigenvalues -- -0.50054 -0.49100 -0.48625 -0.48178 -0.47847 Alpha occ. eigenvalues -- -0.47622 -0.46561 -0.46251 -0.45579 -0.45461 Alpha occ. eigenvalues -- -0.44566 -0.44272 -0.43841 -0.43385 -0.43152 Alpha occ. eigenvalues -- -0.42714 -0.40755 -0.40669 -0.39446 -0.39214 Alpha occ. eigenvalues -- -0.38945 -0.38424 -0.37912 -0.36695 -0.35858 Alpha occ. eigenvalues -- -0.35128 -0.34438 -0.34121 -0.33239 -0.32858 Alpha occ. eigenvalues -- -0.30871 -0.30007 -0.29650 -0.28440 -0.27489 Alpha occ. eigenvalues -- -0.26986 -0.24844 -0.19637 Alpha virt. eigenvalues -- -0.15426 -0.07094 -0.02228 -0.01168 0.00588 Alpha virt. eigenvalues -- 0.01106 0.01592 0.01929 0.03823 0.04094 Alpha virt. eigenvalues -- 0.06160 0.06923 0.08666 0.10642 0.10771 Alpha virt. eigenvalues -- 0.11296 0.12126 0.13172 0.14437 0.14667 Alpha virt. eigenvalues -- 0.15316 0.15731 0.16298 0.17287 0.17468 Alpha virt. eigenvalues -- 0.18112 0.18198 0.18288 0.18886 0.19789 Alpha virt. eigenvalues -- 0.20329 0.21018 0.21277 0.22525 0.22899 Alpha virt. eigenvalues -- 0.23727 0.24642 0.25402 0.26329 0.27680 Alpha virt. eigenvalues -- 0.27970 0.29174 0.30039 0.30718 0.31322 Alpha virt. eigenvalues -- 0.32715 0.33287 0.34775 0.35102 0.35687 Alpha virt. eigenvalues -- 0.36704 0.37682 0.39253 0.40543 0.40941 Alpha virt. eigenvalues -- 0.41967 0.44064 0.45101 0.45569 0.47046 Alpha virt. eigenvalues -- 0.47944 0.48879 0.49680 0.49833 0.50395 Alpha virt. eigenvalues -- 0.50726 0.51817 0.52499 0.53370 0.53549 Alpha virt. eigenvalues -- 0.53840 0.54524 0.55196 0.55419 0.56076 Alpha virt. eigenvalues -- 0.56318 0.56762 0.57373 0.57975 0.58083 Alpha virt. eigenvalues -- 0.58851 0.59668 0.59996 0.60206 0.60454 Alpha virt. eigenvalues -- 0.61378 0.61882 0.62580 0.62692 0.63056 Alpha virt. eigenvalues -- 0.64254 0.64631 0.65292 0.66433 0.66689 Alpha virt. eigenvalues -- 0.66812 0.67381 0.67497 0.68005 0.68966 Alpha virt. eigenvalues -- 0.70726 0.70773 0.71531 0.71806 0.72816 Alpha virt. eigenvalues -- 0.73004 0.73150 0.73995 0.74995 0.76233 Alpha virt. eigenvalues -- 0.76697 0.77168 0.77665 0.77904 0.78732 Alpha virt. eigenvalues -- 0.79141 0.79402 0.80002 0.80382 0.81013 Alpha virt. eigenvalues -- 0.82287 0.82797 0.83369 0.83730 0.84380 Alpha virt. eigenvalues -- 0.84678 0.85080 0.85954 0.86614 0.86980 Alpha virt. eigenvalues -- 0.87327 0.87961 0.88720 0.88813 0.89244 Alpha virt. eigenvalues -- 0.90276 0.90596 0.90802 0.92030 0.92869 Alpha virt. eigenvalues -- 0.93263 0.94258 0.94642 0.95438 0.96617 Alpha virt. eigenvalues -- 0.98127 0.99131 0.99350 1.00464 1.01669 Alpha virt. eigenvalues -- 1.01802 1.03086 1.04489 1.05445 1.06440 Alpha virt. eigenvalues -- 1.07881 1.10503 1.11097 1.11898 1.13429 Alpha virt. eigenvalues -- 1.13791 1.15667 1.16597 1.17021 1.18225 Alpha virt. eigenvalues -- 1.19639 1.21387 1.21883 1.22848 1.23186 Alpha virt. eigenvalues -- 1.24020 1.24751 1.25224 1.25660 1.27462 Alpha virt. eigenvalues -- 1.28131 1.29831 1.30255 1.30708 1.31341 Alpha virt. eigenvalues -- 1.32130 1.33571 1.35229 1.35808 1.36040 Alpha virt. eigenvalues -- 1.36410 1.36945 1.37267 1.37702 1.38600 Alpha virt. eigenvalues -- 1.39182 1.40579 1.41692 1.42598 1.43386 Alpha virt. eigenvalues -- 1.43956 1.44648 1.46235 1.47313 1.47629 Alpha virt. eigenvalues -- 1.47820 1.49245 1.50041 1.50352 1.50992 Alpha virt. eigenvalues -- 1.51889 1.53075 1.53714 1.54247 1.56543 Alpha virt. eigenvalues -- 1.58163 1.59346 1.61787 1.62910 1.63692 Alpha virt. eigenvalues -- 1.66785 1.67072 1.68703 1.70364 1.71870 Alpha virt. eigenvalues -- 1.72994 1.74508 1.75942 1.76192 1.77005 Alpha virt. eigenvalues -- 1.77750 1.78248 1.79076 1.79654 1.80754 Alpha virt. eigenvalues -- 1.82178 1.82398 1.83407 1.84372 1.84882 Alpha virt. eigenvalues -- 1.85596 1.87490 1.88315 1.88737 1.88957 Alpha virt. eigenvalues -- 1.89793 1.90978 1.91407 1.91987 1.92097 Alpha virt. eigenvalues -- 1.92775 1.93059 1.94997 1.95886 1.95916 Alpha virt. eigenvalues -- 1.96156 1.96673 1.97188 1.98534 1.99744 Alpha virt. eigenvalues -- 1.99920 2.00916 2.01898 2.02988 2.03291 Alpha virt. eigenvalues -- 2.04283 2.05392 2.05800 2.06535 2.07098 Alpha virt. eigenvalues -- 2.08059 2.09333 2.10287 2.10878 2.11199 Alpha virt. eigenvalues -- 2.12616 2.13712 2.15227 2.16613 2.16848 Alpha virt. eigenvalues -- 2.19131 2.19919 2.21530 2.22994 2.24193 Alpha virt. eigenvalues -- 2.24470 2.24902 2.26139 2.27092 2.27387 Alpha virt. eigenvalues -- 2.27890 2.30038 2.30101 2.30564 2.31410 Alpha virt. eigenvalues -- 2.32124 2.32463 2.34595 2.35729 2.36599 Alpha virt. eigenvalues -- 2.37504 2.38613 2.38808 2.39418 2.39845 Alpha virt. eigenvalues -- 2.41858 2.42885 2.43219 2.43840 2.44602 Alpha virt. eigenvalues -- 2.46557 2.46832 2.48033 2.48513 2.49249 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-0.000025 0.000000 0.491266 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000221 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006161 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006318 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000084 42 H 0.000000 -0.000021 -0.000090 -0.000001 -0.000000 0.000713 43 H -0.000000 0.000006 0.001159 -0.000007 -0.000000 0.000048 37 38 39 40 41 42 1 S -0.027974 0.000025 -0.000000 -0.000000 0.000098 -0.000022 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012525 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003006 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000212 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000195 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004574 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028595 9 N 0.004184 0.000021 0.000001 -0.000003 0.016035 0.000002 10 N 0.000000 -0.000001 0.000557 0.000533 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000020 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004183 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371484 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028017 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006897 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000009 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000141 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001822 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000043 -0.000639 22 C 0.002481 -0.000003 -0.000000 0.000000 -0.000285 0.000147 23 C 0.359428 0.004571 0.000006 0.000001 0.000597 0.000000 24 C -0.005602 -0.011858 -0.000186 -0.000182 -0.012574 0.000000 25 C -0.005916 -0.036795 0.002971 0.003121 -0.039976 0.000000 26 C 0.002548 0.371308 -0.028464 0.000520 0.004677 0.000000 27 C 0.000104 -0.030407 0.378150 0.004195 0.000468 -0.000000 28 C 0.000001 0.003633 -0.039153 -0.040220 0.003743 0.000000 29 C 0.000002 0.000536 0.004122 0.379009 -0.033294 -0.000000 30 C -0.000199 0.004652 0.000578 -0.028467 0.376440 -0.000000 31 C 0.000000 -0.000221 -0.006161 -0.006318 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000084 0.000713 37 H 0.466179 0.002543 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002543 0.561739 -0.004792 0.000015 -0.000134 0.000000 39 H -0.000002 -0.004792 0.540803 -0.000134 0.000015 0.000000 40 H 0.000000 0.000015 -0.000134 0.540493 -0.004622 0.000000 41 H -0.000009 -0.000134 0.000015 -0.004622 0.538187 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506020 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017601 43 1 S 0.000918 2 F -0.000000 3 F 0.000175 4 O -0.001774 5 H -0.000304 6 N 0.000088 7 N 0.002702 8 N -0.035749 9 N -0.000019 10 N 0.000000 11 C -0.000236 12 C -0.000676 13 C 0.382409 14 C -0.039105 15 C 0.006207 16 C 0.000038 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000013 21 C -0.001993 22 C 0.000971 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001159 34 H -0.000007 35 H -0.000000 36 H 0.000048 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017601 43 H 0.528612 Mulliken charges: 1 1 S 0.405419 2 F -0.307735 3 F -0.318357 4 O -0.562607 5 H 0.344159 6 N -0.504714 7 N -0.279018 8 N -0.297975 9 N -0.489049 10 N -0.501005 11 C 0.209120 12 C 0.297423 13 C -0.032481 14 C 0.145516 15 C 0.002796 16 C -0.202704 17 C 0.340564 18 C -0.202393 19 C -0.163992 20 C 0.293058 21 C -0.048599 22 C 0.049083 23 C -0.324505 24 C 0.280349 25 C 0.062253 26 C -0.127344 27 C -0.089633 28 C 0.053240 29 C -0.082557 30 C -0.112268 31 C 0.260299 32 H 0.142300 33 H 0.163343 34 H 0.132592 35 H 0.126661 36 H 0.194888 37 H 0.202322 38 H 0.135169 39 H 0.151689 40 H 0.152057 41 H 0.150789 42 H 0.177700 43 H 0.174149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.405419 2 F -0.307735 3 F -0.318357 4 O -0.218449 6 N -0.504714 7 N -0.279018 8 N -0.297975 9 N -0.489049 10 N -0.501005 11 C 0.351420 12 C 0.460766 13 C 0.319368 14 C 0.145516 15 C 0.002796 16 C -0.070112 17 C 0.340564 18 C -0.075732 19 C -0.163992 20 C 0.293058 21 C 0.146288 22 C 0.049083 23 C -0.122183 24 C 0.280349 25 C 0.062253 26 C 0.007825 27 C 0.062057 28 C 0.053240 29 C 0.069500 30 C 0.038521 31 C 0.260299 Electronic spatial extent (au): = 101760.1367 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5583 Y= -9.0467 Z= 6.2772 Tot= 11.0253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6816 YY= -309.9895 ZZ= -177.2537 XY= -7.9536 XZ= 38.4005 YZ= -34.0170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.6267 YY= -87.6813 ZZ= 45.0546 XY= -7.9536 XZ= 38.4005 YZ= -34.0170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1129.6748 YYY= -5571.9343 ZZZ= -5016.0125 XYY= -531.7868 XXY= -1383.7703 XXZ= -1145.1718 XZZ= 66.7936 YZZ= -2233.6642 YYZ= -1998.4162 XYZ= 200.2886 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7477.1516 YYYY= -79924.4791 ZZZZ= -107233.3875 XXXY= -8285.4294 XXXZ= -5376.8163 YYYX= -10311.0602 YYYZ= -37438.5132 ZZZX= -830.0359 ZZZY= -50080.7913 XXYY= -12303.2469 XXZZ= -12382.1605 YYZZ= -34788.8248 XXYZ= -8969.7028 YYXZ= -896.0308 ZZXY= 98.6159 N-N= 2.822870246887D+03 E-N=-9.754299190118D+03 KE= 1.743626786815D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3\6-31G(d,p)\C21H13F2N5O 1S1\JACOL\04-Jun-2023\0\\# PW6B95D3/6-31g(d,p) nosymm NMR=GIAO scrf(cp cm, solvent=chloroform)\\gaussian input\\0,1\S,0,2.233509,5.334818,7.7 63222\F,0,-0.209894,7.357411,1.458867\F,0,3.035369,10.100014,4.839434\ O,0,2.786706,5.893093,5.091421\H,0,1.841248,5.708156,5.039611\N,0,4.84 6992,6.242514,1.499951\N,0,4.806147,8.242574,2.548187\N,0,4.711679,7.2 33183,3.441755\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,0,4.725145,6.052943,2.797272\C ,0,4.467,7.50701,4.832553\C,0,2.978508,7.285978,5.179773\C,0,2.07701,8 .054414,4.163796\C,0,1.283488,7.344903,3.263302\C,0,0.54987,8.049985,2 .326614\C,0,0.525014,9.443424,2.307317\C,0,1.348584,10.127414,3.174049 \C,0,2.124171,9.440038,4.058439\C,0,2.626826,7.812877,6.505995\C,0,2.2 52313,7.097362,7.625955\C,0,1.777308,5.495466,9.377442\C,0,1.657985,6. 836583,9.749519\C,0,1.270654,7.320232,11.080424\C,0,1.068281,6.441357, 12.147539\C,0,0.700191,6.918346,13.391462\C,0,0.530006,8.292028,13.583 786\C,0,0.732361,9.179798,12.523092\C,0,1.099906,8.692681,11.283614\C, 0,0.149356,8.788422,14.867555\H,0,4.989755,8.118184,0.467334\H,0,4.647 005,5.111148,3.311731\H,0,1.269205,6.266379,3.229076\H,0,-0.182978,9.9 37086,1.649715\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,0,0.545499,6.23592,14.214043\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=-1756.7986736\RMSD=4.713e-09\Dipole=0.219644,-3.5592636 ,2.4696336\Quadrupole=31.6919006,-65.1888915,33.4969908,-5.9133317,28. 5497969,-25.2908347\PG=C01 [X(C21H13F2N5O1S1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 34 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 8 minutes 53.6 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 4 20:42:43 2023.