Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_methanol_UV.com Output=isavuconazole_2113413_PW6B95D3_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22424.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= 22426. 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 26-Apr-2023 ****************************************** %mem=5000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=isavuconazole_2113413_PW6B95D3_opt_methanol_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= methanol) ---------------------------------------------------------------------- 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=3,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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 2.23364 5.34358 7.7622 F -0.19501 7.36403 1.4135 F 2.99239 10.10095 4.84907 O 2.75617 5.89903 5.08961 H 1.81293 5.70798 5.01862 N 4.87736 6.22474 1.53266 N 4.82175 8.2325 2.56423 N 4.70358 7.23061 3.46341 N 1.90089 7.71647 8.76676 N -0.13196 9.17041 15.92552 C 4.927 7.57695 1.42677 C 4.72707 6.0457 2.82949 C 4.43811 7.51393 4.84907 C 2.94262 7.29208 5.17272 C 2.05795 8.05696 4.14657 C 1.2768 7.34598 3.23665 C 0.55418 8.05644 2.29578 C 0.5369 9.44812 2.27204 C 1.34365 10.15469 3.14739 C 2.09604 9.44271 4.03746 C 2.58807 7.82071 6.50015 C 2.2315 7.10468 7.62102 C 1.79501 5.50243 9.37373 C 1.66019 6.84772 9.74913 C 1.27862 7.32381 11.0839 C 1.08296 6.43848 12.14684 C 0.72008 6.90933 13.39484 C 0.54881 8.28188 13.59325 C 0.74415 9.17624 12.53639 C 1.10644 8.69537 11.29329 C 0.17319 8.7722 14.88077 H 5.05081 8.0916 0.48846 H 4.63539 5.10856 3.35007 H 1.25871 6.26736 3.20452 H -0.14997 9.93435 1.58558 H 2.59641 8.89475 6.61957 H 1.64579 4.62838 9.98582 H 1.21582 5.37504 12.01211 H 0.57026 6.22223 14.21426 H 0.6109 10.2362 12.69481 H 1.25909 9.37621 10.46939 H 4.71644 8.54459 5.03258 H 5.02427 6.85003 5.48098 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233641 5.343577 7.762204 2 9 0 -0.195005 7.364031 1.413499 3 9 0 2.992389 10.100953 4.849071 4 8 0 2.756173 5.899028 5.089612 5 1 0 1.812929 5.707976 5.018620 6 7 0 4.877356 6.224742 1.532656 7 7 0 4.821746 8.232504 2.564234 8 7 0 4.703580 7.230614 3.463414 9 7 0 1.900891 7.716474 8.766762 10 7 0 -0.131955 9.170408 15.925523 11 6 0 4.927001 7.576954 1.426767 12 6 0 4.727069 6.045698 2.829492 13 6 0 4.438114 7.513931 4.849071 14 6 0 2.942622 7.292081 5.172723 15 6 0 2.057946 8.056955 4.146568 16 6 0 1.276796 7.345985 3.236652 17 6 0 0.554177 8.056437 2.295777 18 6 0 0.536898 9.448123 2.272035 19 6 0 1.343649 10.154691 3.147393 20 6 0 2.096039 9.442714 4.037461 21 6 0 2.588070 7.820707 6.500148 22 6 0 2.231499 7.104678 7.621021 23 6 0 1.795007 5.502431 9.373726 24 6 0 1.660193 6.847715 9.749126 25 6 0 1.278619 7.323805 11.083903 26 6 0 1.082955 6.438476 12.146842 27 6 0 0.720080 6.909327 13.394838 28 6 0 0.548812 8.281881 13.593248 29 6 0 0.744145 9.176235 12.536389 30 6 0 1.106444 8.695369 11.293294 31 6 0 0.173193 8.772196 14.880770 32 1 0 5.050812 8.091599 0.488460 33 1 0 4.635389 5.108559 3.350072 34 1 0 1.258706 6.267358 3.204523 35 1 0 -0.149968 9.934354 1.585584 36 1 0 2.596414 8.894749 6.619573 37 1 0 1.645792 4.628383 9.985824 38 1 0 1.215818 5.375042 12.012109 39 1 0 0.570259 6.222234 14.214257 40 1 0 0.610903 10.236201 12.694814 41 1 0 1.259091 9.376211 10.469385 42 1 0 4.716441 8.544586 5.032581 43 1 0 5.024269 6.850030 5.480978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091305 0.000000 3 F 5.629802 5.427097 0.000000 4 O 2.779265 4.936547 4.215428 0.000000 5 H 2.799471 4.446483 4.551716 0.965013 0.000000 6 N 6.824438 5.200098 5.438448 4.154208 4.670086 7 N 6.485606 5.219792 3.472482 4.011139 4.631440 8 N 5.304819 5.311882 3.617605 2.865316 3.618419 9 N 2.598172 7.654245 4.714383 4.189994 4.253278 10 N 9.320969 14.624152 11.546221 11.681617 11.607392 11 C 7.237398 5.126447 4.671773 4.576501 5.108026 12 C 5.571517 5.288653 4.851073 3.002347 3.660403 13 C 4.249292 5.769871 2.963580 2.344077 3.190896 14 C 3.317338 4.897106 2.827895 1.407930 1.951754 15 C 4.523949 3.609099 2.354702 2.456319 2.517580 16 C 5.040418 2.343163 3.623949 2.777715 2.479097 17 C 6.329458 1.348745 4.079735 4.160374 3.809672 18 C 7.061741 2.369853 3.618942 5.045790 4.812555 19 C 6.725726 3.627896 2.370008 4.886523 4.847163 20 C 5.540358 4.056474 1.376747 3.755064 3.871833 21 C 2.802602 5.816189 2.844126 2.389711 2.694328 22 C 1.766752 6.669971 4.152147 2.852526 2.983030 23 C 1.677688 8.413734 6.561450 4.408487 4.359991 24 C 2.557173 8.555175 6.030659 4.879780 4.868267 25 C 3.983347 9.782121 7.037236 6.335983 6.299528 26 C 4.663468 10.848709 8.385531 7.272906 7.202641 27 C 6.038957 12.024833 9.401064 8.610642 8.532209 28 C 6.743393 12.236911 9.259629 9.102871 9.041417 29 C 6.300850 11.308615 8.062541 8.381100 8.347932 30 C 4.997367 10.053685 6.860063 7.001914 6.985354 31 C 8.165467 13.545696 10.504687 10.525856 10.456586 32 H 8.270153 5.376211 5.223939 5.589574 6.057053 33 H 5.028970 5.671876 5.465386 2.679980 3.333112 34 H 4.751455 2.554160 4.517372 2.435495 1.977630 35 H 8.056517 2.576471 4.533488 6.083397 5.788002 36 H 3.748070 6.102321 2.178624 3.367588 3.651359 37 H 2.408642 9.184610 7.625521 5.178839 5.085919 38 H 4.370200 10.875524 8.763535 7.111133 7.026825 39 H 6.720704 12.874344 10.421990 9.388388 9.293462 40 H 7.134542 11.669058 8.200332 9.014009 8.992977 41 H 4.953858 9.390013 5.926002 6.578299 6.593446 42 H 4.884833 6.213998 2.329873 3.293157 4.059179 43 H 3.906533 6.636972 3.885401 2.490348 3.439588 6 7 8 9 10 6 N 0.000000 7 N 2.257953 0.000000 8 N 2.183988 1.351396 0.000000 9 N 7.963473 6.875248 6.018025 0.000000 10 N 15.521751 14.280856 13.507382 7.582496 0.000000 11 C 1.357260 1.317063 2.077932 7.940550 15.438460 12 C 1.317735 2.204869 1.344037 6.784538 14.313628 13 C 3.585185 2.425696 1.439023 4.671919 12.096166 14 C 4.258227 3.349585 2.454891 3.765957 11.340363 15 C 4.258945 3.189544 2.854631 4.635384 12.032424 16 C 4.138215 3.715472 3.436216 5.577533 12.896532 17 C 4.756820 4.279628 4.388953 6.618373 13.692395 18 C 5.456779 4.463522 4.868056 6.858612 13.672682 19 C 5.526207 4.016471 4.465337 6.150832 12.900652 20 C 4.936103 3.326332 3.467302 5.038281 12.098104 21 C 5.697711 4.544261 3.747712 2.370784 9.902420 22 C 6.696494 5.792449 4.838671 1.340268 8.877945 23 C 8.456062 7.936223 6.810154 2.298174 7.751986 24 C 8.845825 7.970930 6.994211 1.333310 6.837732 25 C 10.265728 9.271690 8.355291 2.431163 5.370377 26 C 11.274046 10.441430 9.441310 3.705029 4.818494 27 C 12.588207 11.656605 10.705358 4.844057 3.498974 28 C 12.977904 11.827914 10.999127 5.044083 2.586973 29 C 12.119277 10.814866 10.088679 4.204646 3.500545 30 C 10.751457 9.498116 8.740247 2.823605 4.818386 31 C 14.380223 13.175636 12.379697 6.440542 1.158964 32 H 2.146063 2.093123 3.116443 8.865270 16.319553 33 H 2.146489 3.226655 2.126174 6.604486 14.048778 34 H 3.986425 4.119105 3.586369 5.783670 13.121946 35 H 6.248040 5.345277 5.864587 7.790657 14.360285 36 H 6.181291 4.672948 4.143770 2.546076 9.701582 37 H 9.189528 8.840609 7.659211 3.329789 7.685727 38 H 11.133184 10.508575 9.417421 4.060038 5.615702 39 H 13.393061 12.563414 11.562084 5.803321 3.480412 40 H 12.605086 11.152338 10.535763 4.841765 3.482131 41 H 10.143408 8.745970 8.096402 2.462836 5.634430 42 H 4.202029 2.490225 2.046698 4.749442 11.939631 43 H 4.000227 3.234138 2.078040 4.615473 11.876840 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457622 2.513544 0.000000 14 C 4.248658 3.198195 1.546113 0.000000 15 C 3.982360 3.592222 2.540391 1.555853 0.000000 16 C 4.080812 3.709570 3.552750 2.554653 1.394138 17 C 4.484046 4.662719 4.679593 3.816507 2.384691 18 C 4.846520 5.426305 5.059812 4.341661 2.786182 19 C 4.737689 5.332205 4.409652 3.853987 2.430857 20 C 4.279151 4.463320 3.140737 2.575023 1.390569 21 C 5.591888 4.604312 2.498566 1.472145 2.424084 22 C 6.771821 5.505276 3.566559 2.556360 3.606768 23 C 8.790176 7.191601 5.612900 4.708322 5.823909 24 C 8.970255 7.611195 5.671969 4.773421 5.745357 25 C 10.326425 9.036629 6.992259 6.141007 7.019364 26 C 11.445210 10.012335 8.103774 7.268104 8.220369 27 C 12.703489 11.332623 9.339136 8.525806 9.414746 28 C 12.949468 11.760816 9.600888 8.809953 9.569109 29 C 11.978217 10.949329 8.689276 7.912453 8.565510 30 C 10.639354 9.579438 7.350091 6.542336 7.237998 31 C 14.319130 13.168329 10.973047 10.203267 10.921857 32 H 1.077315 3.125852 4.441174 5.198655 4.726542 33 H 3.142788 1.075936 2.841079 3.309877 3.996330 34 H 4.281571 3.495615 3.790398 2.785577 2.174601 35 H 5.599837 6.360381 6.128564 5.423402 3.867577 36 H 5.842384 5.198220 2.903996 2.186728 2.666008 37 H 9.629011 7.919352 6.519945 5.651814 6.783943 38 H 11.431131 9.853888 8.140464 7.309863 8.352758 39 H 13.577053 12.121184 10.214475 9.408614 10.341072 40 H 12.355937 11.481625 9.144068 8.407533 8.939550 41 H 9.922693 9.027024 6.720283 5.935697 6.508196 42 H 3.739324 3.331389 1.083232 2.175969 2.844363 43 H 4.120013 2.786693 1.087956 2.150275 3.469350 16 17 18 19 20 16 C 0.000000 17 C 1.382811 0.000000 18 C 2.428357 1.391996 0.000000 19 C 2.810919 2.398163 1.384318 0.000000 20 C 2.389294 2.707871 2.355351 1.365732 0.000000 21 C 3.548973 4.676433 4.973201 4.270484 2.989620 22 C 4.493593 5.663698 6.080712 5.486730 4.280965 23 C 6.428912 7.626268 8.221030 7.785530 6.640194 24 C 6.542750 7.631297 7.995674 7.390478 6.288648 25 C 7.847283 8.848318 9.094608 8.426526 7.403398 26 C 8.958383 9.997044 10.337696 9.740036 8.707115 27 C 10.182797 11.159415 11.410337 10.767142 9.791415 28 C 10.424248 11.299721 11.381130 10.642137 9.749590 29 C 9.493084 10.303406 10.270046 9.458860 8.609902 30 C 8.170639 9.037065 9.070509 8.278985 7.361042 31 C 11.782933 12.611087 12.632077 11.872380 11.032873 32 H 4.727758 4.846376 5.039516 5.006928 4.811611 33 H 4.037213 5.143716 6.065609 6.028273 5.070079 34 H 1.079257 2.126731 3.392316 3.888681 3.387890 35 H 3.385459 2.127620 1.086011 2.172254 3.361244 36 H 3.947685 4.854762 4.842408 3.900373 2.686623 37 H 7.285111 8.489994 9.163082 8.797472 7.665737 38 H 8.994275 10.101225 10.579223 10.071970 8.995319 39 H 11.057569 12.058803 12.370293 11.770209 10.782702 40 H 9.912295 10.625185 10.452792 9.575845 8.819581 41 H 7.512294 8.309427 8.229416 7.363746 6.486490 42 H 4.061178 5.005280 5.089752 4.185940 2.943366 43 H 4.396194 5.619844 6.097860 5.469311 4.168967 21 22 23 24 25 21 C 0.000000 22 C 1.377025 0.000000 23 C 3.776348 2.414476 0.000000 24 C 3.516181 2.218389 1.403171 0.000000 25 C 4.792951 3.598270 2.551228 1.467614 0.000000 26 C 6.005088 4.716570 3.012204 2.499944 1.397115 27 C 7.201163 5.971559 4.393651 3.765478 2.413333 28 C 7.394817 6.315436 5.204105 4.250797 2.783404 29 C 6.455519 5.537546 4.960200 3.745662 2.413892 30 C 5.092592 4.157119 3.788629 2.470813 1.398098 31 C 8.773357 7.727949 6.606752 5.678782 4.211413 32 H 6.502221 7.732785 9.810811 9.939994 11.273081 33 H 4.633599 5.291898 6.671380 7.268036 8.717073 34 H 3.878305 4.599227 6.239535 6.582540 7.949912 35 H 6.009767 7.078485 9.169516 8.913329 9.953587 36 H 1.080693 2.083366 4.442458 3.854992 4.912707 37 H 4.819622 3.473814 1.077446 2.231965 2.933580 38 H 6.184340 4.827515 2.704210 2.736298 2.159441 39 H 8.132291 6.856325 5.044687 4.638596 3.393280 40 H 6.936691 6.178685 5.902568 4.610849 3.394544 41 H 4.465492 3.770758 4.061262 2.659501 2.142518 42 H 2.684719 3.866302 6.052687 5.870760 7.065934 43 H 2.813536 3.527633 5.234276 5.434529 6.756266 26 27 28 29 30 26 C 0.000000 27 C 1.382343 0.000000 28 C 2.403236 1.397356 0.000000 29 C 2.786012 2.424126 1.398204 0.000000 30 C 2.413019 2.784908 2.402439 1.381223 0.000000 31 C 3.707867 2.444864 1.428010 2.446499 3.707674 32 H 12.425561 13.664831 13.857838 12.840421 11.518117 33 H 9.579751 10.930221 11.475746 10.773866 9.402842 34 H 8.945683 10.224713 10.606029 9.788261 8.446694 35 H 11.192919 12.221549 12.140962 11.013370 9.866777 36 H 6.234945 7.305255 7.293862 6.206355 4.909525 37 H 2.874582 4.204881 5.250231 5.291626 4.305897 38 H 1.080138 2.124082 3.375590 3.866059 3.399004 39 H 2.140986 1.079810 2.151339 3.401705 3.864701 40 H 3.865983 3.401477 2.151838 1.079991 2.141024 41 H 3.387502 3.864495 3.385347 2.139548 1.079663 42 H 8.261394 9.411287 9.524871 8.513827 7.228509 43 H 7.754810 9.008815 9.374905 8.573769 7.248286 31 32 33 34 35 31 C 0.000000 32 H 15.211606 0.000000 33 H 12.895364 4.154507 0.000000 34 H 11.991134 5.008485 3.572952 0.000000 35 H 13.349795 5.625615 7.021492 4.248786 0.000000 36 H 8.610133 6.652794 5.402064 4.511675 5.827902 37 H 6.580291 10.667143 7.293933 6.987283 10.096639 38 H 4.566940 12.445133 9.316403 8.852776 11.461462 39 H 2.665372 14.559100 11.653157 11.031330 13.182638 40 H 2.667078 13.164619 11.393568 10.307133 11.139346 41 H 4.583048 10.753894 8.960851 7.902100 9.012152 42 H 10.848029 4.578869 3.826707 4.525870 6.123331 43 H 10.750988 5.144651 2.779336 4.438605 7.173554 36 37 38 39 40 36 H 0.000000 37 H 5.516993 0.000000 38 H 6.585881 2.201865 0.000000 39 H 8.302221 4.645081 2.446209 0.000000 40 H 6.530720 6.313259 4.945996 4.292120 0.000000 41 H 4.103814 4.788031 4.288499 4.944302 2.472299 42 H 2.671268 7.021406 8.426991 10.338632 8.855892 43 H 3.372203 6.053384 7.702958 9.823568 9.109522 41 42 43 41 H 0.000000 42 H 6.496438 0.000000 43 H 6.741095 1.779702 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): 0.3355671 0.0584277 0.0556297 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 2822.0980181366 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 = 2822.0628260792 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.15D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.71D-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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1197 775. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2484 1704. Error on total polarization charges = 0.02522 SCF Done: E(RPW6B95D3) = -1757.22055234 A.U. after 18 cycles NFock= 18 Conv=0.56D-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 0.15016150D+03 **** Warning!!: The smallest alpha delta epsilon is 0.42985368D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1197 775. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2484 1704. 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 5 was old state 6 New state 6 was old state 5 New state 8 was old state 13 New state 9 was old state 8 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 118 NMult 100 NNew 18 *********************************************************************** 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 0.2734 -1.2629 2.3013 6.9655 0.1512 2 -0.1033 0.3732 -0.9496 1.0516 0.0381 3 0.2200 -0.3507 1.1676 1.5346 0.0760 4 0.5458 0.1577 -1.7345 3.3313 0.2074 5 0.0904 0.1056 -0.2904 0.1037 0.0072 6 -0.0554 0.2667 0.2825 0.1540 0.0108 7 -0.1227 -0.0529 0.4835 0.2516 0.0185 8 0.0161 0.0252 -0.1606 0.0267 0.0021 9 0.1080 0.0984 -0.3340 0.1329 0.0112 10 0.3047 0.0610 -0.6890 0.5713 0.0489 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0092 0.0422 -0.0761 0.0077 0.1568 2 0.0057 -0.0206 0.0520 0.0032 0.0388 3 -0.0165 0.0264 -0.0875 0.0086 0.0775 4 -0.0516 -0.0148 0.1636 0.0296 0.2116 5 -0.0099 -0.0112 0.0306 0.0012 0.0075 6 0.0061 -0.0285 -0.0303 0.0018 0.0112 7 0.0136 0.0061 -0.0539 0.0031 0.0189 8 -0.0014 -0.0031 0.0197 0.0004 0.0022 9 -0.0146 -0.0127 0.0427 0.0022 0.0116 10 -0.0403 -0.0078 0.0896 0.0097 0.0504 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.5073 0.4169 0.3157 2 0.8243 -0.1830 -0.1778 3 -1.7001 0.3385 0.3507 4 2.1894 -1.4595 0.5712 5 0.8206 -0.3171 0.1006 6 0.1862 0.2187 -0.1746 7 -0.9089 0.4010 -0.1636 8 0.4450 0.0231 -0.6208 9 0.6718 -0.3306 0.2058 10 1.3944 -0.8735 0.7231 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0673 1.3669 -1.8936 -0.0104 -0.2615 -0.7643 2 0.0430 -0.6177 1.2754 -0.0030 0.1589 0.5775 3 -0.1159 0.7555 -2.2595 -0.1802 -0.2902 -1.0217 4 -0.4728 -0.2879 5.3214 -0.8202 -0.2013 2.2354 5 -0.2283 -0.3227 0.1243 -0.1215 0.2060 0.1745 6 0.0235 -0.6472 -1.2129 -0.0194 0.0782 -0.9725 7 0.0955 0.1761 -2.0505 0.2077 0.1061 -0.6428 8 -0.0604 -0.0819 0.4768 0.0207 0.1200 0.2646 9 -0.2114 -0.3604 1.0189 -0.2612 0.0319 0.4688 10 -0.5059 -0.1968 1.9829 -0.5815 0.0924 1.0724 <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 58.3983 -42.4156 145.4723 53.8184 86.95 2 -15.3833 -7.1749 12.3888 -3.3898 90.92 3 7.9933 -6.7518 59.5136 20.2517 87.77 4 -83.8104 -3.3924 101.9459 4.9144 89.76 5 17.8407 -10.4559 -17.5846 -3.3999 92.84 6 6.2981 -0.2243 -4.7544 0.4398 89.20 7 -1.8635 -3.5459 -1.7000 -2.3698 91.13 8 -34.0528 -40.2875 -2.0629 -25.4678 147.78 9 6.2239 9.1027 2.2866 5.8710 85.03 10 55.7748 47.9872 -18.8753 28.2956 85.01 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) 1 291.3902 372.2927 -513.7400 49.9810 2 60.2343 48.2919 -119.4209 -3.6316 3 264.5214 83.9509 -289.5207 19.6505 4 -845.0555 162.7115 700.5805 6.0788 5 -52.4729 23.6901 20.6530 -2.7099 6 7.2917 -41.2591 34.8721 0.3016 7 -78.8372 15.0030 55.9252 -2.6363 8 -5.0640 -0.4128 -70.5300 -25.3356 9 -51.3192 23.0156 48.6120 6.7695 10 -300.4742 37.6848 352.3153 29.8420 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0025 -0.0533 -0.1752 0.2310 0.1540 2 -0.0006 -0.0077 -0.0494 0.0577 0.0384 3 -0.0036 -0.0093 -0.1022 0.1151 0.0767 4 -0.0282 -0.0023 -0.2837 0.3142 0.2095 5 -0.0009 -0.0012 -0.0089 0.0110 0.0073 6 -0.0003 -0.0076 -0.0086 0.0165 0.0110 7 -0.0017 -0.0003 -0.0261 0.0281 0.0187 8 -0.0000 -0.0001 -0.0032 0.0033 0.0022 9 -0.0016 -0.0012 -0.0143 0.0171 0.0114 10 -0.0123 -0.0005 -0.0617 0.0745 0.0497 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8860 eV 1399.34 nm f=0.1512 =0.000 107 ->109 0.10346 108 ->109 0.75486 108 <-109 -0.29425 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1757.18799162 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 1.4774 eV 839.21 nm f=0.0381 =0.000 107 ->109 0.69742 108 ->109 -0.11375 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0211 eV 613.46 nm f=0.0760 =0.000 105 ->109 0.12335 106 ->109 0.69150 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.5414 eV 487.86 nm f=0.2074 =0.000 105 ->109 0.68141 106 ->109 -0.11881 108 ->110 -0.10374 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.8211 eV 439.48 nm f=0.0072 =0.000 104 ->109 0.68827 108 ->110 0.14027 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.8718 eV 431.72 nm f=0.0108 =0.000 104 ->109 -0.13133 105 ->109 0.11358 108 ->110 0.68089 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.0080 eV 412.18 nm f=0.0185 =0.000 103 ->109 0.70335 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2605 eV 380.26 nm f=0.0021 =0.000 99 ->109 0.54596 100 ->109 0.41380 101 ->109 0.14791 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.4455 eV 359.84 nm f=0.0112 =0.000 101 ->109 0.26013 102 ->109 0.64064 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4941 eV 354.84 nm f=0.0489 =0.000 97 ->109 0.13524 99 ->109 -0.13843 101 ->109 0.60734 102 ->109 -0.29306 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31585 -24.88500 -24.87558 -19.33980 -14.56103 Alpha occ. eigenvalues -- -14.51175 -14.49713 -14.47828 -14.46497 -10.41572 Alpha occ. eigenvalues -- -10.40581 -10.38838 -10.38779 -10.38113 -10.37980 Alpha occ. eigenvalues -- -10.37102 -10.36871 -10.36391 -10.35902 -10.35318 Alpha occ. eigenvalues -- -10.34873 -10.34663 -10.33511 -10.33328 -10.33252 Alpha occ. eigenvalues -- -10.33004 -10.32542 -10.31078 -10.29903 -10.26609 Alpha occ. eigenvalues -- -8.12814 -6.06341 -6.05994 -6.05882 -1.27051 Alpha occ. eigenvalues -- -1.25600 -1.12982 -1.11450 -1.04726 -0.95933 Alpha occ. eigenvalues -- -0.95198 -0.92680 -0.90420 -0.88768 -0.88005 Alpha occ. eigenvalues -- -0.87696 -0.84423 -0.81055 -0.80899 -0.77835 Alpha occ. eigenvalues -- -0.76922 -0.75669 -0.70579 -0.69710 -0.66877 Alpha occ. eigenvalues -- -0.66504 -0.64937 -0.64169 -0.63775 -0.62657 Alpha occ. eigenvalues -- -0.61454 -0.59960 -0.58364 -0.57967 -0.56323 Alpha occ. eigenvalues -- -0.55756 -0.54905 -0.53725 -0.52670 -0.52544 Alpha occ. eigenvalues -- -0.50997 -0.50170 -0.49904 -0.49190 -0.48806 Alpha occ. eigenvalues -- -0.48722 -0.47365 -0.47131 -0.46597 -0.46453 Alpha occ. eigenvalues -- -0.45533 -0.45201 -0.44763 -0.44178 -0.43887 Alpha occ. eigenvalues -- -0.43669 -0.41928 -0.41536 -0.40704 -0.40334 Alpha occ. eigenvalues -- -0.39923 -0.39449 -0.38611 -0.37527 -0.37051 Alpha occ. eigenvalues -- -0.36629 -0.35503 -0.35237 -0.34388 -0.34242 Alpha occ. eigenvalues -- -0.32158 -0.31721 -0.30331 -0.29592 -0.28380 Alpha occ. eigenvalues -- -0.27444 -0.25488 -0.20802 Alpha virt. eigenvalues -- -0.16504 -0.08424 -0.03748 -0.02512 -0.01358 Alpha virt. eigenvalues -- -0.00968 -0.00627 -0.00443 0.00037 0.00286 Alpha virt. eigenvalues -- 0.00854 0.00924 0.01269 0.01552 0.01840 Alpha virt. eigenvalues -- 0.02052 0.02545 0.02666 0.03000 0.03228 Alpha virt. eigenvalues -- 0.03709 0.03829 0.04222 0.04408 0.04857 Alpha virt. eigenvalues -- 0.04900 0.05431 0.05639 0.06248 0.06333 Alpha virt. eigenvalues -- 0.06719 0.07054 0.07265 0.07426 0.07847 Alpha virt. eigenvalues -- 0.07924 0.08244 0.08468 0.08823 0.09115 Alpha virt. eigenvalues -- 0.09290 0.09990 0.10088 0.10253 0.10596 Alpha virt. eigenvalues -- 0.10939 0.11015 0.11198 0.11352 0.11806 Alpha virt. eigenvalues -- 0.12034 0.12353 0.12704 0.12723 0.12944 Alpha virt. eigenvalues -- 0.13079 0.13212 0.13394 0.13442 0.13590 Alpha virt. eigenvalues -- 0.13646 0.13778 0.14157 0.14457 0.14533 Alpha virt. eigenvalues -- 0.14791 0.14995 0.15177 0.15398 0.15657 Alpha virt. eigenvalues -- 0.15795 0.15972 0.16221 0.16615 0.16824 Alpha virt. eigenvalues -- 0.17028 0.17129 0.17682 0.17858 0.18002 Alpha virt. eigenvalues -- 0.18592 0.18727 0.18776 0.18991 0.19257 Alpha virt. eigenvalues -- 0.19359 0.19606 0.19693 0.20213 0.20559 Alpha virt. eigenvalues -- 0.20722 0.20869 0.20999 0.21472 0.21529 Alpha virt. eigenvalues -- 0.21824 0.21984 0.22353 0.22554 0.23029 Alpha virt. eigenvalues -- 0.23163 0.23297 0.23434 0.23791 0.24035 Alpha virt. eigenvalues -- 0.24363 0.24493 0.24808 0.24999 0.25266 Alpha virt. eigenvalues -- 0.25378 0.25627 0.25862 0.26095 0.26225 Alpha virt. eigenvalues -- 0.26402 0.26568 0.26892 0.27061 0.27479 Alpha virt. eigenvalues -- 0.27692 0.27740 0.27890 0.28537 0.28634 Alpha virt. eigenvalues -- 0.28729 0.29246 0.29445 0.29666 0.29810 Alpha virt. eigenvalues -- 0.30126 0.30273 0.30390 0.30645 0.31032 Alpha virt. eigenvalues -- 0.31439 0.31687 0.31886 0.32206 0.32470 Alpha virt. eigenvalues -- 0.32681 0.33299 0.33388 0.33875 0.33996 Alpha virt. eigenvalues -- 0.34080 0.34785 0.35110 0.35168 0.35589 Alpha virt. eigenvalues -- 0.35747 0.36175 0.36406 0.36701 0.36891 Alpha virt. eigenvalues -- 0.37344 0.37538 0.38087 0.38333 0.38736 Alpha virt. eigenvalues -- 0.38950 0.39394 0.39746 0.40116 0.40679 Alpha virt. eigenvalues -- 0.41049 0.41352 0.41645 0.41746 0.42091 Alpha virt. eigenvalues -- 0.42497 0.42525 0.42991 0.43405 0.43996 Alpha virt. eigenvalues -- 0.44121 0.44549 0.44839 0.45152 0.45624 Alpha virt. eigenvalues -- 0.45672 0.46273 0.46779 0.47085 0.47416 Alpha virt. eigenvalues -- 0.47726 0.48191 0.48546 0.48928 0.49351 Alpha virt. eigenvalues -- 0.49604 0.49841 0.50171 0.50864 0.51364 Alpha virt. eigenvalues -- 0.51594 0.51709 0.51768 0.52434 0.52812 Alpha virt. eigenvalues -- 0.53311 0.53612 0.53828 0.54103 0.54520 Alpha virt. eigenvalues -- 0.55197 0.55575 0.55669 0.56509 0.57168 Alpha virt. eigenvalues -- 0.57265 0.57860 0.57990 0.58104 0.58565 Alpha virt. eigenvalues -- 0.59028 0.59241 0.59357 0.59545 0.60229 Alpha virt. eigenvalues -- 0.60576 0.60827 0.61047 0.61449 0.61747 Alpha virt. eigenvalues -- 0.62576 0.62647 0.62744 0.63063 0.63487 Alpha virt. eigenvalues -- 0.64266 0.64750 0.64990 0.65215 0.65608 Alpha virt. eigenvalues -- 0.66006 0.66249 0.66621 0.67083 0.67573 Alpha virt. eigenvalues -- 0.67756 0.68076 0.68537 0.68766 0.68903 Alpha virt. eigenvalues -- 0.69067 0.69644 0.70013 0.70297 0.70731 Alpha virt. eigenvalues -- 0.70937 0.71150 0.71722 0.72337 0.72865 Alpha virt. eigenvalues -- 0.73187 0.73560 0.73747 0.73891 0.74191 Alpha virt. eigenvalues -- 0.74470 0.74783 0.75084 0.75689 0.76015 Alpha virt. eigenvalues -- 0.76169 0.76239 0.76574 0.77087 0.77394 Alpha virt. eigenvalues -- 0.77901 0.78118 0.78331 0.78606 0.79025 Alpha virt. eigenvalues -- 0.79384 0.79515 0.80211 0.80403 0.80757 Alpha virt. eigenvalues -- 0.81137 0.81592 0.81827 0.82436 0.82986 Alpha virt. eigenvalues -- 0.83200 0.83794 0.83995 0.84031 0.84458 Alpha virt. eigenvalues -- 0.85248 0.85570 0.86025 0.86418 0.86913 Alpha virt. eigenvalues -- 0.87352 0.87462 0.87676 0.88302 0.88683 Alpha virt. eigenvalues -- 0.88808 0.89106 0.89326 0.89791 0.89944 Alpha virt. eigenvalues -- 0.90547 0.90802 0.90822 0.91247 0.91259 Alpha virt. eigenvalues -- 0.91588 0.92020 0.92511 0.92821 0.92913 Alpha virt. eigenvalues -- 0.94039 0.94272 0.94673 0.94842 0.95152 Alpha virt. eigenvalues -- 0.95460 0.95912 0.96173 0.96660 0.96793 Alpha virt. eigenvalues -- 0.97412 0.97534 0.98064 0.98667 0.99003 Alpha virt. eigenvalues -- 0.99460 1.00602 1.00712 1.01117 1.01327 Alpha virt. eigenvalues -- 1.01835 1.01932 1.02426 1.02967 1.03789 Alpha virt. eigenvalues -- 1.03894 1.04979 1.05356 1.06006 1.06283 Alpha virt. eigenvalues -- 1.06367 1.07066 1.07369 1.07975 1.08926 Alpha virt. eigenvalues -- 1.09702 1.09993 1.10260 1.10715 1.10753 Alpha virt. eigenvalues -- 1.11204 1.12102 1.12605 1.12755 1.13591 Alpha virt. eigenvalues -- 1.14328 1.14755 1.15913 1.16115 1.16654 Alpha virt. eigenvalues -- 1.17213 1.17837 1.18533 1.18690 1.19215 Alpha virt. eigenvalues -- 1.19998 1.20270 1.21229 1.21824 1.22191 Alpha virt. eigenvalues -- 1.22306 1.23828 1.23932 1.24230 1.24668 Alpha virt. eigenvalues -- 1.25630 1.26061 1.26404 1.27938 1.27983 Alpha virt. eigenvalues -- 1.28880 1.28987 1.29530 1.30307 1.30626 Alpha virt. eigenvalues -- 1.31687 1.31896 1.32368 1.32892 1.33580 Alpha virt. eigenvalues -- 1.33880 1.34013 1.35235 1.36205 1.36593 Alpha virt. eigenvalues -- 1.37321 1.37709 1.39728 1.40133 1.40933 Alpha virt. eigenvalues -- 1.41267 1.42071 1.42405 1.43034 1.43273 Alpha virt. eigenvalues -- 1.44017 1.44164 1.44884 1.45436 1.45777 Alpha virt. eigenvalues -- 1.46207 1.46333 1.47216 1.47768 1.48266 Alpha virt. eigenvalues -- 1.49673 1.50510 1.50879 1.51938 1.52360 Alpha virt. eigenvalues -- 1.53016 1.53445 1.54070 1.54861 1.55731 Alpha virt. eigenvalues -- 1.56111 1.56297 1.56657 1.57399 1.58094 Alpha virt. eigenvalues -- 1.58638 1.59984 1.60818 1.61806 1.62794 Alpha virt. eigenvalues -- 1.63020 1.63783 1.64855 1.66133 1.67082 Alpha virt. eigenvalues -- 1.68031 1.68716 1.68929 1.69678 1.70464 Alpha virt. eigenvalues -- 1.71174 1.72831 1.73579 1.73842 1.74288 Alpha virt. eigenvalues -- 1.75016 1.75748 1.77148 1.77361 1.78480 Alpha virt. eigenvalues -- 1.79481 1.80015 1.80840 1.81154 1.81699 Alpha virt. eigenvalues -- 1.82697 1.84605 1.85012 1.85591 1.87632 Alpha virt. eigenvalues -- 1.87863 1.88368 1.88854 1.89425 1.91481 Alpha virt. eigenvalues -- 1.93353 1.96105 1.96888 1.97045 1.97637 Alpha virt. eigenvalues -- 1.98351 1.98766 2.00326 2.00693 2.01833 Alpha virt. eigenvalues -- 2.03498 2.04496 2.04817 2.05046 2.05345 Alpha virt. eigenvalues -- 2.06513 2.06762 2.07469 2.08805 2.09379 Alpha virt. eigenvalues -- 2.10056 2.11160 2.12580 2.13268 2.14362 Alpha virt. eigenvalues -- 2.15088 2.15885 2.16031 2.17635 2.19555 Alpha virt. eigenvalues -- 2.21120 2.23906 2.24482 2.25500 2.25859 Alpha virt. eigenvalues -- 2.27148 2.28884 2.29671 2.30278 2.30847 Alpha virt. eigenvalues -- 2.33151 2.33609 2.35659 2.37182 2.38617 Alpha virt. eigenvalues -- 2.40243 2.42011 2.44396 2.44614 2.45225 Alpha virt. eigenvalues -- 2.46905 2.47693 2.47872 2.51241 2.51808 Alpha virt. eigenvalues -- 2.52800 2.53719 2.55186 2.56043 2.56769 Alpha virt. eigenvalues -- 2.58401 2.59992 2.60503 2.62822 2.65135 Alpha virt. eigenvalues -- 2.65580 2.66513 2.68732 2.70794 2.72275 Alpha virt. eigenvalues -- 2.72535 2.74088 2.74714 2.77398 2.79406 Alpha virt. eigenvalues -- 2.80147 2.80806 2.81646 2.83142 2.84007 Alpha virt. eigenvalues -- 2.85408 2.86785 2.87576 2.88567 2.89270 Alpha virt. eigenvalues -- 2.90614 2.90902 2.91219 2.91827 2.93196 Alpha virt. eigenvalues -- 2.93450 2.93823 2.94764 2.95092 2.96458 Alpha virt. eigenvalues -- 2.97272 2.98610 2.99684 3.00469 3.01639 Alpha virt. eigenvalues -- 3.02735 3.03382 3.04555 3.05318 3.06171 Alpha virt. eigenvalues -- 3.07107 3.08103 3.11385 3.12397 3.12657 Alpha virt. eigenvalues -- 3.13333 3.13841 3.14343 3.14590 3.15405 Alpha virt. eigenvalues -- 3.16160 3.17728 3.19949 3.20294 3.20600 Alpha virt. eigenvalues -- 3.22107 3.22169 3.22620 3.24121 3.24845 Alpha virt. eigenvalues -- 3.25967 3.26357 3.26792 3.27884 3.28014 Alpha virt. eigenvalues -- 3.29928 3.30668 3.30917 3.31312 3.32046 Alpha virt. eigenvalues -- 3.33810 3.33955 3.35042 3.36235 3.37132 Alpha virt. eigenvalues -- 3.38027 3.38169 3.38884 3.39433 3.40121 Alpha virt. eigenvalues -- 3.40624 3.40734 3.41156 3.41694 3.41955 Alpha virt. eigenvalues -- 3.42845 3.43042 3.44586 3.44712 3.45381 Alpha virt. eigenvalues -- 3.45595 3.46375 3.46734 3.47438 3.47830 Alpha virt. eigenvalues -- 3.48760 3.49907 3.50259 3.50669 3.51589 Alpha virt. eigenvalues -- 3.52362 3.53290 3.54138 3.54258 3.54902 Alpha virt. eigenvalues -- 3.55392 3.56077 3.57085 3.57185 3.57539 Alpha virt. eigenvalues -- 3.58013 3.58480 3.59203 3.59731 3.60146 Alpha virt. eigenvalues -- 3.60442 3.61655 3.62506 3.62808 3.63074 Alpha virt. eigenvalues -- 3.63520 3.63769 3.64359 3.64821 3.65372 Alpha virt. eigenvalues -- 3.66750 3.67994 3.68853 3.69296 3.69889 Alpha virt. eigenvalues -- 3.70575 3.70772 3.71675 3.73348 3.73864 Alpha virt. eigenvalues -- 3.74298 3.75333 3.75755 3.76599 3.78047 Alpha virt. eigenvalues -- 3.80514 3.80675 3.81840 3.82509 3.83379 Alpha virt. eigenvalues -- 3.84262 3.84490 3.85350 3.86643 3.86931 Alpha virt. eigenvalues -- 3.88210 3.89096 3.89734 3.90051 3.91447 Alpha virt. eigenvalues -- 3.92169 3.94249 3.96185 3.97224 3.97764 Alpha virt. eigenvalues -- 3.98339 3.99562 3.99951 4.00775 4.01290 Alpha virt. eigenvalues -- 4.01918 4.03375 4.04615 4.05037 4.05964 Alpha virt. eigenvalues -- 4.06505 4.08210 4.08664 4.09655 4.10492 Alpha virt. eigenvalues -- 4.11341 4.11883 4.13279 4.15506 4.16038 Alpha virt. eigenvalues -- 4.18128 4.18758 4.23087 4.24777 4.28604 Alpha virt. eigenvalues -- 4.31250 4.37090 4.38879 4.44092 4.47856 Alpha virt. eigenvalues -- 4.51475 4.52100 4.53837 4.61969 4.62616 Alpha virt. eigenvalues -- 4.64828 4.65724 4.73703 4.76605 4.77838 Alpha virt. eigenvalues -- 4.78119 4.79503 4.81722 4.85099 4.85809 Alpha virt. eigenvalues -- 4.94009 4.96123 4.96803 4.99307 5.00158 Alpha virt. eigenvalues -- 5.00973 5.04479 5.07027 5.08599 5.09742 Alpha virt. eigenvalues -- 5.10876 5.13271 5.14728 5.16204 5.16812 Alpha virt. eigenvalues -- 5.20871 5.25506 5.26202 5.27460 5.30133 Alpha virt. eigenvalues -- 5.33274 5.37814 5.39453 5.45881 5.51872 Alpha virt. eigenvalues -- 5.53078 5.59538 5.60401 5.65059 5.73105 Alpha virt. eigenvalues -- 5.77885 5.90888 5.92298 6.40978 6.51104 Alpha virt. eigenvalues -- 6.54694 6.64466 6.80549 6.84380 6.94741 Alpha virt. eigenvalues -- 7.00459 7.13046 7.18888 7.40464 8.19441 Alpha virt. eigenvalues -- 8.20644 8.21856 8.23323 8.27203 8.29020 Alpha virt. eigenvalues -- 8.30052 8.30322 8.31447 8.34904 8.36981 Alpha virt. eigenvalues -- 8.38270 8.38579 8.41340 8.44147 8.46106 Alpha virt. eigenvalues -- 8.47198 8.48936 8.49577 8.51658 8.52061 Alpha virt. eigenvalues -- 8.52252 8.54245 8.60784 8.61708 8.64129 Alpha virt. eigenvalues -- 8.64819 8.66197 8.70169 8.70602 8.70992 Alpha virt. eigenvalues -- 8.71365 8.72841 8.73392 8.75381 8.78996 Alpha virt. eigenvalues -- 8.80680 8.82848 8.87670 8.92630 9.09680 Alpha virt. eigenvalues -- 9.16247 9.20797 9.22904 9.26721 9.29079 Alpha virt. eigenvalues -- 9.51134 9.58164 9.75455 9.77896 17.35244 Alpha virt. eigenvalues -- 17.77694 17.87666 23.74606 23.76284 23.87147 Alpha virt. eigenvalues -- 23.96223 23.98726 24.02146 24.08520 24.09567 Alpha virt. eigenvalues -- 24.10313 24.10756 24.11247 24.14033 24.14716 Alpha virt. eigenvalues -- 24.16724 24.21371 24.22621 24.24451 24.26039 Alpha virt. eigenvalues -- 24.26595 24.29737 24.30577 35.67677 35.67877 Alpha virt. eigenvalues -- 35.78035 35.80172 35.93576 50.17233 66.96242 Alpha virt. eigenvalues -- 67.00134 189.56189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.282419 -0.000034 -0.002005 -0.017435 -0.038314 0.000862 2 F -0.000034 9.363052 0.000248 0.000861 0.001400 -0.000000 3 F -0.002005 0.000248 9.297860 -0.005331 -0.000406 0.000235 4 O -0.017435 0.000861 -0.005331 8.327037 0.074597 0.001542 5 H -0.038314 0.001400 -0.000406 0.074597 0.649434 -0.002255 6 N 0.000862 -0.000000 0.000235 0.001542 -0.002255 6.937375 7 N 0.001072 -0.000723 -0.009071 0.013464 0.001369 -0.027431 8 N 0.023026 0.000995 -0.011250 0.012897 -0.047905 0.050207 9 N -0.112643 -0.000013 -0.003162 0.008747 0.010359 -0.000009 10 N 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000445 -0.003626 -0.000065 0.000175 -0.000661 0.237268 12 C -0.002724 -0.001798 0.000202 -0.016909 0.026504 0.248692 13 C -0.143314 -0.001453 0.082191 -0.129585 0.024824 0.000052 14 C -0.738812 0.014118 -0.170206 0.501100 -0.233026 0.021524 15 C -0.128139 -0.020205 -0.080475 -0.212869 0.211343 -0.028589 16 C -0.072697 -0.088305 -0.001393 -0.031045 0.018068 0.008377 17 C -0.040174 0.370159 -0.017893 0.124116 -0.092077 0.013950 18 C -0.012081 -0.270593 0.041115 0.010757 0.040626 -0.008983 19 C 0.045654 -0.010440 -0.084097 0.035339 -0.032479 0.006649 20 C 0.196366 -0.008275 0.188118 -0.002547 0.019585 0.006901 21 C -0.215969 0.008485 0.006669 0.024046 -0.072867 0.014041 22 C 0.333753 0.000104 0.077398 -0.275224 0.058462 0.006435 23 C -2.360124 -0.000023 0.000165 0.068502 0.031440 -0.000273 24 C 1.448650 -0.000085 0.003371 -0.082394 0.083548 0.000159 25 C 0.296192 -0.000002 -0.000760 -0.006090 0.004024 0.000001 26 C -0.335338 -0.000000 0.000085 -0.002075 0.004835 -0.000003 27 C -0.109980 0.000000 0.000003 -0.000025 -0.000063 -0.000000 28 C -0.015097 -0.000000 -0.000011 -0.000078 0.000128 0.000000 29 C -0.001892 0.000000 0.000016 0.000408 -0.000095 0.000000 30 C 0.321788 0.000000 0.000340 -0.000108 -0.002132 0.000006 31 C -0.006937 -0.000000 -0.000000 -0.000000 0.000001 -0.000000 32 H 0.000085 0.000261 0.000229 -0.000371 -0.000219 -0.020110 33 H -0.000486 -0.000068 0.000177 0.000948 -0.006516 -0.003157 34 H 0.031031 -0.025270 -0.003071 -0.004054 -0.031831 -0.000341 35 H -0.000020 -0.008621 -0.003276 -0.000444 0.000083 0.000177 36 H 0.062595 -0.000248 0.017970 0.015222 0.001936 -0.000361 37 H -0.198615 0.000001 -0.000012 0.003062 0.001402 0.000001 38 H 0.010708 -0.000000 0.000005 -0.000293 -0.000047 -0.000000 39 H -0.000378 0.000000 -0.000000 0.000005 0.000004 0.000000 40 H -0.000691 -0.000000 0.000003 0.000005 0.000001 -0.000000 41 H 0.010811 0.000001 0.000034 -0.000365 -0.000368 0.000003 42 H 0.012199 0.000158 -0.026207 0.012242 -0.005765 -0.001154 43 H -0.022948 -0.000125 0.003762 -0.008653 -0.000158 0.000224 7 8 9 10 11 12 1 S 0.001072 0.023026 -0.112643 0.000003 -0.000445 -0.002724 2 F -0.000723 0.000995 -0.000013 0.000000 -0.003626 -0.001798 3 F -0.009071 -0.011250 -0.003162 0.000000 -0.000065 0.000202 4 O 0.013464 0.012897 0.008747 0.000000 0.000175 -0.016909 5 H 0.001369 -0.047905 0.010359 0.000000 -0.000661 0.026504 6 N -0.027431 0.050207 -0.000009 -0.000000 0.237268 0.248692 7 N 7.082197 0.034604 0.000245 0.000000 0.300312 -0.110167 8 N 0.034604 6.729345 -0.002896 0.000000 -0.121620 0.393932 9 N 0.000245 -0.002896 7.158415 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0.130731 -0.484732 0.254624 -0.353962 25 C 6.643952 0.575698 -0.868970 -0.288061 -0.505486 0.506049 26 C 0.575698 8.750286 -0.382488 0.970620 -1.354496 0.479782 27 C -0.868970 -0.382488 8.062573 -0.336220 -0.557850 -0.730952 28 C -0.288061 0.970620 -0.336220 8.186224 -0.324865 0.817518 29 C -0.505486 -1.354496 -0.557850 -0.324865 8.438650 -1.153960 30 C 0.506049 0.479782 -0.730952 0.817518 -1.153960 7.789175 31 C -0.804584 -0.495500 0.594663 -3.345743 0.032987 -0.199969 32 H 0.000006 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000171 -0.000023 -0.000006 -0.000002 0.000001 -0.000061 34 H -0.000056 -0.000552 -0.000065 -0.000001 0.000025 0.000819 35 H -0.000011 -0.000008 -0.000001 -0.000000 0.000004 0.000004 36 H 0.040786 0.014561 0.001662 0.003144 -0.022279 0.002911 37 H -0.029333 -0.048686 -0.016147 -0.007060 0.038189 -0.034032 38 H -0.100835 0.595172 -0.006963 0.073517 -0.100484 0.073191 39 H 0.063135 -0.061903 0.399957 -0.076895 0.050225 -0.041367 40 H 0.021473 -0.019487 0.034757 -0.051159 0.437098 -0.090748 41 H -0.057234 0.018831 -0.014479 0.013551 -0.013090 0.439724 42 H -0.001543 -0.000183 -0.000173 -0.000002 0.000392 0.001494 43 H 0.000695 0.001950 0.000512 -0.000026 -0.000407 -0.003555 31 32 33 34 35 36 1 S -0.006937 0.000085 -0.000486 0.031031 -0.000020 0.062595 2 F -0.000000 0.000261 -0.000068 -0.025270 -0.008621 -0.000248 3 F -0.000000 0.000229 0.000177 -0.003071 -0.003276 0.017970 4 O -0.000000 -0.000371 0.000948 -0.004054 -0.000444 0.015222 5 H 0.000001 -0.000219 -0.006516 -0.031831 0.000083 0.001936 6 N -0.000000 -0.020110 -0.003157 -0.000341 0.000177 -0.000361 7 N -0.000000 -0.056049 -0.005089 0.000997 0.000575 -0.010260 8 N -0.000001 0.030182 -0.027772 0.029115 -0.001681 -0.017608 9 N -0.001462 -0.000007 0.000143 -0.001226 0.000023 -0.060213 10 N -0.081692 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.374783 -0.022747 -0.003639 -0.000155 0.001816 12 C -0.000000 -0.016241 0.390587 -0.004469 -0.000266 -0.004361 13 C 0.000083 0.035953 0.075842 -0.085944 -0.001625 0.188505 14 C -0.000295 -0.016978 -0.026713 -0.093269 0.010564 -0.195079 15 C -0.000004 -0.000390 -0.028070 -0.075027 0.001626 -0.023995 16 C 0.000050 -0.005058 0.006468 0.442868 -0.013794 -0.014089 17 C 0.000011 0.005108 0.016450 -0.078701 -0.088152 0.037192 18 C -0.000005 -0.002435 0.000939 -0.071901 0.394971 -0.000058 19 C -0.000003 -0.006922 -0.007304 0.072486 -0.026220 0.031413 20 C -0.000178 0.005877 -0.006968 0.041446 0.023667 0.007851 21 C 0.004138 0.000262 -0.004676 0.060206 -0.000763 0.135844 22 C -0.017234 0.000245 0.000779 0.034130 0.000445 -0.055839 23 C -0.006852 0.000055 0.000210 -0.012944 -0.000073 -0.064125 24 C 0.026755 0.000077 -0.000640 0.004212 -0.000023 0.000188 25 C -0.804584 0.000006 -0.000171 -0.000056 -0.000011 0.040786 26 C -0.495500 0.000003 -0.000023 -0.000552 -0.000008 0.014561 27 C 0.594663 0.000000 -0.000006 -0.000065 -0.000001 0.001662 28 C -3.345743 0.000000 -0.000002 -0.000001 -0.000000 0.003144 29 C 0.032987 -0.000001 0.000001 0.000025 0.000004 -0.022279 30 C -0.199969 -0.000005 -0.000061 0.000819 0.000004 0.002911 31 C 11.054898 0.000000 0.000000 -0.000002 -0.000000 0.000065 32 H 0.000000 0.637044 0.004481 -0.000203 -0.000208 0.000769 33 H 0.000000 0.004481 0.599579 -0.000406 -0.000005 0.000323 34 H -0.000002 -0.000203 -0.000406 0.729282 0.002382 -0.005958 35 H -0.000000 -0.000208 -0.000005 0.002382 0.632200 -0.000313 36 H 0.000065 0.000769 0.000323 -0.005958 -0.000313 0.824019 37 H 0.000818 -0.000000 0.000150 -0.000443 -0.000003 -0.003462 38 H 0.015232 0.000000 -0.000007 0.000003 -0.000000 0.001548 39 H -0.060661 -0.000000 0.000000 -0.000000 0.000000 -0.000102 40 H -0.032651 0.000000 0.000000 -0.000003 0.000000 0.000326 41 H 0.003805 -0.000001 -0.000024 0.000216 0.000001 -0.010497 42 H 0.000004 -0.002612 0.008653 0.005296 0.000065 -0.044148 43 H 0.000006 0.000853 -0.013339 -0.004613 0.000044 0.005742 37 38 39 40 41 42 1 S -0.198615 0.010708 -0.000378 -0.000691 0.010811 0.012199 2 F 0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000158 3 F -0.000012 0.000005 -0.000000 0.000003 0.000034 -0.026207 4 O 0.003062 -0.000293 0.000005 0.000005 -0.000365 0.012242 5 H 0.001402 -0.000047 0.000004 0.000001 -0.000368 -0.005765 6 N 0.000001 -0.000000 0.000000 -0.000000 0.000003 -0.001154 7 N 0.000042 -0.000004 0.000000 -0.000000 0.000049 0.009440 8 N 0.000077 -0.000016 0.000000 -0.000001 0.000129 0.035302 9 N 0.014425 0.003308 -0.000441 0.001070 -0.034000 0.000446 10 N 0.000034 -0.000072 -0.004486 -0.004258 -0.000070 -0.000000 11 C -0.000008 0.000001 0.000000 0.000000 -0.000003 -0.003143 12 C -0.000167 -0.000005 0.000000 0.000001 -0.000029 0.007239 13 C -0.001210 0.000889 -0.000027 0.000070 -0.003815 0.150211 14 C 0.036815 -0.013829 0.000588 0.001261 -0.017717 -0.107661 15 C -0.001250 -0.000367 0.000012 0.000189 -0.005936 -0.202705 16 C 0.003339 -0.000503 0.000011 0.000025 -0.000002 0.011787 17 C 0.001028 -0.000129 0.000003 0.000016 -0.000490 0.008281 18 C -0.000084 0.000017 -0.000001 -0.000004 -0.000103 0.004590 19 C 0.000318 -0.000096 0.000003 -0.000066 0.002356 0.007873 20 C -0.002268 0.000355 -0.000011 -0.000210 0.003890 0.038463 21 C 0.018126 -0.003130 0.000251 0.001962 -0.019774 0.185925 22 C 0.067241 -0.107949 0.012202 0.007121 0.025929 0.104594 23 C 0.581908 -0.106674 0.019618 0.008592 -0.026183 -0.007035 24 C -0.230978 0.039491 0.016995 0.007798 0.026015 0.016809 25 C -0.029333 -0.100835 0.063135 0.021473 -0.057234 -0.001543 26 C -0.048686 0.595172 -0.061903 -0.019487 0.018831 -0.000183 27 C -0.016147 -0.006963 0.399957 0.034757 -0.014479 -0.000173 28 C -0.007060 0.073517 -0.076895 -0.051159 0.013551 -0.000002 29 C 0.038189 -0.100484 0.050225 0.437098 -0.013090 0.000392 30 C -0.034032 0.073191 -0.041367 -0.090748 0.439724 0.001494 31 C 0.000818 0.015232 -0.060661 -0.032651 0.003805 0.000004 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.002612 33 H 0.000150 -0.000007 0.000000 0.000000 -0.000024 0.008653 34 H -0.000443 0.000003 -0.000000 -0.000003 0.000216 0.005296 35 H -0.000003 -0.000000 0.000000 0.000000 0.000001 0.000065 36 H -0.003462 0.001548 -0.000102 0.000326 -0.010497 -0.044148 37 H 0.783859 -0.053366 0.003577 0.000087 -0.003440 -0.000036 38 H -0.053366 0.681400 -0.016272 0.000971 0.000660 0.000010 39 H 0.003577 -0.016272 0.596102 0.000189 0.001099 -0.000000 40 H 0.000087 0.000971 0.000189 0.593214 -0.014156 -0.000008 41 H -0.003440 0.000660 0.001099 -0.014156 0.641807 0.000430 42 H -0.000036 0.000010 -0.000000 -0.000008 0.000430 0.669578 43 H 0.000628 -0.000010 -0.000001 0.000011 -0.000370 -0.042764 43 1 S -0.022948 2 F -0.000125 3 F 0.003762 4 O -0.008653 5 H -0.000158 6 N 0.000224 7 N 0.018467 8 N -0.057049 9 N -0.003024 10 N 0.000000 11 C -0.011270 12 C -0.003217 13 C 0.470055 14 C -0.015322 15 C 0.013957 16 C -0.015096 17 C 0.000007 18 C -0.002377 19 C -0.006711 20 C -0.011284 21 C 0.003277 22 C -0.026173 23 C 0.027726 24 C -0.020962 25 C 0.000695 26 C 0.001950 27 C 0.000512 28 C -0.000026 29 C -0.000407 30 C -0.003555 31 C 0.000006 32 H 0.000853 33 H -0.013339 34 H -0.004613 35 H 0.000044 36 H 0.005742 37 H 0.000628 38 H -0.000010 39 H -0.000001 40 H 0.000011 41 H -0.000370 42 H -0.042764 43 H 0.570063 Mulliken charges: 1 1 S -0.499925 2 F -0.319936 3 F -0.301503 4 O -0.439177 5 H 0.303210 6 N -0.462014 7 N -0.306889 8 N 0.347551 9 N -0.120692 10 N -0.305453 11 C 0.238095 12 C 0.327087 13 C -0.385845 14 C 0.705957 15 C 0.919336 16 C -0.248785 17 C -0.198291 18 C 0.364674 19 C -0.885644 20 C -0.101962 21 C -0.261595 22 C 0.546957 23 C 0.732764 24 C -0.387991 25 C 0.750216 26 C -0.444106 27 C -0.399740 28 C 0.941779 29 C -0.334717 30 C -0.062322 31 C -0.679745 32 H 0.031538 33 H 0.048520 34 H 0.049475 35 H 0.078829 36 H 0.136606 37 H 0.075471 38 H 0.014573 39 H 0.098564 40 H 0.097201 41 H 0.032804 42 H 0.153654 43 H 0.151472 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.499925 2 F -0.319936 3 F -0.301503 4 O -0.135967 6 N -0.462014 7 N -0.306889 8 N 0.347551 9 N -0.120692 10 N -0.305453 11 C 0.269633 12 C 0.375607 13 C -0.080719 14 C 0.705957 15 C 0.919336 16 C -0.199310 17 C -0.198291 18 C 0.443503 19 C -0.885644 20 C -0.101962 21 C -0.124989 22 C 0.546957 23 C 0.808235 24 C -0.387991 25 C 0.750216 26 C -0.429533 27 C -0.301175 28 C 0.941779 29 C -0.237516 30 C -0.029518 31 C -0.679745 Electronic spatial extent (au): = 101802.8541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6160 Y= -14.4740 Z= 12.8694 Tot= 19.4353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.9213 YY= -404.2137 ZZ= -110.7910 XY= -9.3514 XZ= 56.1353 YZ= -13.8141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.0541 YY= -172.2384 ZZ= 121.1843 XY= -9.3514 XZ= 56.1353 YZ= -13.8141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1144.2822 YYY= -6851.2451 ZZZ= -4510.0660 XYY= -633.1008 XXY= -1417.7973 XXZ= -1123.1799 XZZ= 239.8865 YZZ= -1953.7371 YYZ= -2092.9134 XYZ= 281.8472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7629.9055 YYYY= -95922.1161 ZZZZ= -105430.9030 XXXY= -8454.4288 XXXZ= -5337.3831 YYYX= -12026.3291 YYYZ= -40542.3977 ZZZX= 803.4348 ZZZY= -48458.1182 XXYY= -12821.9625 XXZZ= -12236.0078 YYZZ= -34401.3308 XXYZ= -8958.9135 YYXZ= -690.8422 ZZXY= 1057.9387 N-N= 2.822062826079D+03 E-N=-9.759895242204D+03 KE= 1.752285033148D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C21H13F2N5O1S1\JACOL\27-Apr-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0 ,2.233641,5.343577,7.762204\F,0,-0.195005,7.364031,1.413499\F,0,2.9923 89,10.100953,4.849071\O,0,2.756173,5.899028,5.089612\H,0,1.812929,5.70 7976,5.01862\N,0,4.877356,6.224742,1.532656\N,0,4.821746,8.232504,2.56 4234\N,0,4.70358,7.230614,3.463414\N,0,1.900891,7.716474,8.766762\N,0, -0.131955,9.170408,15.925523\C,0,4.927001,7.576954,1.426767\C,0,4.7270 69,6.045698,2.829492\C,0,4.438114,7.513931,4.849071\C,0,2.942622,7.292 081,5.172723\C,0,2.057946,8.056955,4.146568\C,0,1.276796,7.345985,3.23 6652\C,0,0.554177,8.056437,2.295777\C,0,0.536898,9.448123,2.272035\C,0 ,1.343649,10.154691,3.147393\C,0,2.096039,9.442714,4.037461\C,0,2.5880 7,7.820707,6.500148\C,0,2.231499,7.104678,7.621021\C,0,1.795007,5.5024 31,9.373726\C,0,1.660193,6.847715,9.749126\C,0,1.278619,7.323805,11.08 3903\C,0,1.082955,6.438476,12.146842\C,0,0.72008,6.909327,13.394838\C, 0,0.548812,8.281881,13.593248\C,0,0.744145,9.176235,12.536389\C,0,1.10 6444,8.695369,11.293294\C,0,0.173193,8.772196,14.88077\H,0,5.050812,8. 091599,0.48846\H,0,4.635389,5.108559,3.350072\H,0,1.258706,6.267358,3. 204523\H,0,-0.149968,9.934354,1.585584\H,0,2.596414,8.894749,6.619573\ H,0,1.645792,4.628383,9.985824\H,0,1.215818,5.375042,12.012109\H,0,0.5 70259,6.222234,14.214257\H,0,0.610903,10.236201,12.694814\H,0,1.259091 ,9.376211,10.469385\H,0,4.716441,8.544586,5.032581\H,0,5.024269,6.8500 3,5.480978\\Version=ES64L-G16RevA.03\HF=-1757.2205523\RMSD=5.582e-09\P G=C01 [X(C21H13F2N5O1S1)]\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 15 hours 8 minutes 15.8 seconds. Elapsed time: 0 days 3 hours 47 minutes 15.3 seconds. File lengths (MBytes): RWF= 4554 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 27 01:17:01 2023.