Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_methanol_NMR.com Output=isavuconazole_2113413_PW6B95D3_opt_methanol_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-91984.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= 91986. 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=5000mb %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------------------------- # PW6B95D3/6-31G(d,p) nosymm NMR=GIAO scrf=(cpcm, solvent=dmso) --------------------------------------------------------------- 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=21,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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 2.23364 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: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0980181366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-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= 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. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634833 A.U. after 20 cycles NFock= 20 Conv=0.61D-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 smallest alpha delta epsilon is 0.41521434D-01 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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 1.20D+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= 3.09D+01 4.47D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 9.10D-01 3.72D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.61D-02 6.26D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 2.66D-04 6.86D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 2.32D-06 6.00D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 2.33D-08 5.31D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 2.07D-10 2.83D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 1.17D-12 2.34D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 = 177.4855 Anisotropy = 387.5497 XX= 401.2121 YX= -32.4612 ZX= 121.1070 XY= 20.8969 YY= 59.7091 ZY= -63.1092 XZ= 100.8108 YZ= -15.3614 ZZ= 71.5353 Eigenvalues: 10.9531 85.6515 435.8520 2 F Isotropic = 300.5869 Anisotropy = 66.6391 XX= 338.5262 YX= 5.1357 ZX= -7.3412 XY= 9.0315 YY= 253.7501 ZY= 19.9118 XZ= -21.9408 YZ= 40.8685 ZZ= 309.4844 Eigenvalues: 238.8269 317.9208 345.0130 3 F Isotropic = 294.9540 Anisotropy = 104.1727 XX= 318.4128 YX= -28.9252 ZX= -29.1521 XY= 22.5541 YY= 268.6180 ZY= 25.7615 XZ= -56.9284 YZ= 68.5253 ZZ= 297.8313 Eigenvalues: 227.1558 293.3038 364.4025 4 O Isotropic = 265.4798 Anisotropy = 77.8047 XX= 309.4174 YX= 20.6095 ZX= 21.3045 XY= 2.5803 YY= 237.6484 ZY= -12.5354 XZ= 23.2758 YZ= -16.0233 ZZ= 249.3737 Eigenvalues: 222.2362 256.8537 317.3496 5 H Isotropic = 29.5790 Anisotropy = 14.4840 XX= 35.5610 YX= 7.7902 ZX= 2.2201 XY= 4.5150 YY= 27.7508 ZY= -1.2268 XZ= 3.6998 YZ= -1.3403 ZZ= 25.4252 Eigenvalues: 22.1966 27.3053 39.2350 6 N Isotropic = 3.4074 Anisotropy = 348.4198 XX= 231.5106 YX= -15.0296 ZX= 35.8128 XY= -12.7870 YY= -120.5281 ZY= 34.6231 XZ= 37.1887 YZ= 61.3482 ZZ= -100.7603 Eigenvalues: -162.5713 -62.8938 235.6872 7 N Isotropic = -38.2355 Anisotropy = 302.7171 XX= 157.9315 YX= -9.6200 ZX= 50.4317 XY= -18.1285 YY= -111.9543 ZY= 87.8765 XZ= 34.7188 YZ= 66.5596 ZZ= -160.6836 Eigenvalues: -222.0667 -56.2156 163.5759 8 N Isotropic = 48.1604 Anisotropy = 141.7683 XX= 139.1445 YX= -1.7798 ZX= 25.3223 XY= -2.6744 YY= 63.9351 ZY= -1.1645 XZ= 27.0624 YZ= -11.7124 ZZ= -58.5982 Eigenvalues: -62.3033 64.1120 142.6726 9 N Isotropic = -106.7635 Anisotropy = 495.0285 XX= 177.2111 YX= 1.7220 ZX= 171.3119 XY= 0.9815 YY= -82.7110 ZY= 25.7843 XZ= 169.9408 YZ= 48.1315 ZZ= -414.7907 Eigenvalues: -463.7290 -79.8171 223.2554 10 N Isotropic = -10.0070 Anisotropy = 378.2690 XX= -120.0820 YX= -34.7939 ZX= -92.4456 XY= -34.9754 YY= -81.9254 ZY= 113.3253 XZ= -92.3985 YZ= 113.4016 ZZ= 171.9865 Eigenvalues: -147.0259 -125.1674 242.1723 11 C Isotropic = 48.0354 Anisotropy = 113.8627 XX= 122.7165 YX= -7.4265 ZX= 10.0453 XY= -7.8544 YY= 19.0508 ZY= 37.9452 XZ= 12.7044 YZ= 42.7455 ZZ= 2.3388 Eigenvalues: -31.7126 51.8748 123.9438 12 C Isotropic = 52.8760 Anisotropy = 116.0111 XX= 127.9260 YX= -9.7058 ZX= 18.2798 XY= -6.7581 YY= -14.1414 ZY= 11.1599 XZ= 8.2699 YZ= 21.9872 ZZ= 44.8433 Eigenvalues: -19.3602 47.7713 130.2167 13 C Isotropic = 138.4621 Anisotropy = 29.9175 XX= 141.8248 YX= 0.3623 ZX= -14.9106 XY= 1.5301 YY= 125.5724 ZY= 5.0847 XZ= -10.4765 YZ= 5.9524 ZZ= 147.9891 Eigenvalues: 123.1761 133.8031 158.4071 14 C Isotropic = 104.9996 Anisotropy = 13.3481 XX= 103.5318 YX= -0.4322 ZX= 2.8155 XY= -8.2890 YY= 105.4329 ZY= 0.9457 XZ= 8.9149 YZ= 14.9693 ZZ= 106.0340 Eigenvalues: 92.8656 108.2348 113.8983 15 C Isotropic = 81.9318 Anisotropy = 113.8757 XX= 104.4577 YX= 32.5581 ZX= -58.7774 XY= 25.2525 YY= 55.7670 ZY= 24.5081 XZ= -61.8105 YZ= 2.7190 ZZ= 85.5706 Eigenvalues: 13.3747 74.5717 157.8489 16 C Isotropic = 90.7243 Anisotropy = 130.1088 XX= 141.9008 YX= -26.6670 ZX= -45.9350 XY= -7.8077 YY= 17.8150 ZY= -4.9396 XZ= -49.0033 YZ= -9.5286 ZZ= 112.4569 Eigenvalues: 13.2437 81.4656 177.4635 17 C Isotropic = 36.8591 Anisotropy = 79.6955 XX= 53.0763 YX= -25.2154 ZX= -44.1397 XY= -39.6108 YY= 21.3229 ZY= -44.1931 XZ= -44.9501 YZ= -31.0137 ZZ= 36.1781 Eigenvalues: -40.5408 61.1286 89.9894 18 C Isotropic = 71.6162 Anisotropy = 126.5524 XX= 87.6377 YX= 33.4691 ZX= -72.2052 XY= 25.3638 YY= 36.0404 ZY= 17.9080 XZ= -59.2249 YZ= 12.2171 ZZ= 91.1704 Eigenvalues: -2.5761 61.4401 155.9844 19 C Isotropic = -26.7071 Anisotropy = 249.1540 XX= -35.1445 YX= -10.5660 ZX= -168.9772 XY= 13.0226 YY= -1.6353 ZY= 4.9381 XZ= -188.1885 YZ= 0.7405 ZZ= -43.3414 Eigenvalues: -217.9115 -1.6054 139.3956 20 C Isotropic = 39.5902 Anisotropy = 61.9737 XX= 56.3533 YX= -40.1696 ZX= -24.6706 XY= -39.9961 YY= 5.3873 ZY= -30.0963 XZ= -22.9274 YZ= -41.9019 ZZ= 57.0300 Eigenvalues: -36.4411 74.3057 80.9060 21 C Isotropic = 21.8614 Anisotropy = 184.5602 XX= 123.9842 YX= -0.8978 ZX= 57.5656 XY= -12.7636 YY= -61.0713 ZY= 10.9032 XZ= 51.3950 YZ= 8.1951 ZZ= 2.6712 Eigenvalues: -63.9356 -15.3818 144.9015 22 C Isotropic = 31.6201 Anisotropy = 100.2740 XX= 90.6170 YX= -0.5244 ZX= 27.1195 XY= 6.1525 YY= -8.9733 ZY= -19.3887 XZ= 24.5937 YZ= -6.0223 ZZ= 13.2165 Eigenvalues: -16.6324 13.0233 98.4694 23 C Isotropic = 45.9325 Anisotropy = 161.3493 XX= 143.7549 YX= -26.3115 ZX= 35.1814 XY= -7.0738 YY= -47.0776 ZY= 40.4737 XZ= 29.8131 YZ= 18.4600 ZZ= 41.1202 Eigenvalues: -59.2975 43.5963 153.4987 24 C Isotropic = 33.3377 Anisotropy = 113.6000 XX= 99.6252 YX= 5.5592 ZX= 33.6506 XY= -0.7372 YY= 14.3166 ZY= 12.6303 XZ= 34.3751 YZ= -15.9350 ZZ= -13.9287 Eigenvalues: -23.4694 14.4115 109.0710 25 C Isotropic = 61.6846 Anisotropy = 174.6459 XX= 163.8932 YX= 18.3759 ZX= 49.1503 XY= 17.3617 YY= 30.2583 ZY= -18.7861 XZ= 49.4156 YZ= -14.2569 ZZ= -9.0977 Eigenvalues: -29.3358 36.2743 178.1152 26 C Isotropic = 68.8017 Anisotropy = 173.2423 XX= 174.4904 YX= 20.5663 ZX= 30.6436 XY= 19.4523 YY= -23.2872 ZY= -1.2443 XZ= 33.5007 YZ= -2.5954 ZZ= 55.2018 Eigenvalues: -25.6350 47.7435 184.2965 27 C Isotropic = 61.8838 Anisotropy = 180.5712 XX= 170.9790 YX= 3.1017 ZX= 42.6199 XY= 6.4027 YY= 10.4653 ZY= 34.4288 XZ= 41.7816 YZ= 47.3196 ZZ= 4.2070 Eigenvalues: -37.5704 40.9572 182.2646 28 C Isotropic = 81.4030 Anisotropy = 140.2791 XX= 162.0013 YX= 15.6914 ZX= 44.6542 XY= 15.9157 YY= 71.0424 ZY= -26.6245 XZ= 44.7748 YZ= -27.5240 ZZ= 11.1654 Eigenvalues: -12.1661 81.4527 174.9224 29 C Isotropic = 61.6571 Anisotropy = 181.4169 XX= 171.6508 YX= 22.5598 ZX= 34.7012 XY= 19.2310 YY= -34.3261 ZY= -0.9378 XZ= 36.1502 YZ= -14.1864 ZZ= 47.6466 Eigenvalues: -37.9549 40.3245 182.6017 30 C Isotropic = 68.1285 Anisotropy = 177.7876 XX= 175.6180 YX= 7.8203 ZX= 40.2767 XY= 6.2237 YY= 9.1021 ZY= 36.4568 XZ= 39.4926 YZ= 38.5266 ZZ= 19.6653 Eigenvalues: -25.8180 43.5498 186.6535 31 C Isotropic = 79.8138 Anisotropy = 317.5857 XX= -10.9107 YX= -29.2136 ZX= -77.2627 XY= -29.2300 YY= 17.8317 ZY= 95.7780 XZ= -77.1116 YZ= 95.7112 ZZ= 232.5204 Eigenvalues: -33.4348 -18.6614 291.5376 32 H Isotropic = 24.2470 Anisotropy = 4.4539 XX= 22.3771 YX= -0.0255 ZX= -2.1542 XY= -0.0349 YY= 24.2614 ZY= 0.5951 XZ= -2.1343 YZ= 0.7689 ZZ= 26.1026 Eigenvalues: 21.3763 24.1485 27.2163 33 H Isotropic = 23.1285 Anisotropy = 7.6030 XX= 21.0705 YX= -2.9311 ZX= -2.1589 XY= -1.8120 YY= 24.7838 ZY= 3.1407 XZ= -2.3353 YZ= 1.8089 ZZ= 23.5312 Eigenvalues: 19.5460 21.6423 28.1971 34 H Isotropic = 25.7499 Anisotropy = 9.1194 XX= 26.8214 YX= -0.1410 ZX= 4.3021 XY= 0.0033 YY= 23.1000 ZY= -0.9460 XZ= 5.0832 YZ= -0.8315 ZZ= 27.3282 Eigenvalues: 22.0580 23.3622 31.8294 35 H Isotropic = 23.9548 Anisotropy = 5.1723 XX= 22.1861 YX= -1.1195 ZX= 1.6674 XY= 0.6714 YY= 27.3674 ZY= 0.8221 XZ= 1.2674 YZ= -1.3927 ZZ= 22.3109 Eigenvalues: 20.7796 23.6819 27.4030 36 H Isotropic = 22.4732 Anisotropy = 13.3343 XX= 17.5460 YX= 0.0372 ZX= -4.5695 XY= 0.1738 YY= 19.2634 ZY= -1.8402 XZ= -1.6602 YZ= 0.3264 ZZ= 30.6101 Eigenvalues: 16.8396 19.2172 31.3627 37 H Isotropic = 22.4697 Anisotropy = 9.7580 XX= 18.3134 YX= -1.3329 ZX= -1.9375 XY= -0.6983 YY= 20.9547 ZY= 1.8824 XZ= -2.5635 YZ= 1.0623 ZZ= 28.1409 Eigenvalues: 17.6708 20.7632 28.9750 38 H Isotropic = 23.4248 Anisotropy = 8.7737 XX= 18.4761 YX= -0.3323 ZX= -2.4606 XY= -0.2815 YY= 23.1273 ZY= 0.0428 XZ= -2.6429 YZ= -0.1823 ZZ= 28.6709 Eigenvalues: 17.8543 23.1461 29.2739 39 H Isotropic = 23.6549 Anisotropy = 6.5800 XX= 20.1339 YX= -1.1799 ZX= -1.4653 XY= -0.9653 YY= 26.2889 ZY= 1.7484 XZ= -1.4222 YZ= 2.4211 ZZ= 24.5418 Eigenvalues: 19.6699 23.2531 28.0416 40 H Isotropic = 23.6598 Anisotropy = 7.0433 XX= 20.0667 YX= 0.0597 ZX= -2.0806 XY= -0.0711 YY= 23.2969 ZY= -0.7950 XZ= -1.8595 YZ= -1.5506 ZZ= 27.6157 Eigenvalues: 19.5608 23.0632 28.3553 41 H Isotropic = 22.8907 Anisotropy = 8.7466 XX= 17.4261 YX= -1.3720 ZX= -3.1329 XY= -1.3142 YY= 25.0999 ZY= 2.7559 XZ= -2.4719 YZ= 1.6806 ZZ= 26.1461 Eigenvalues: 16.5477 23.4027 28.7218 42 H Isotropic = 26.4723 Anisotropy = 6.0285 XX= 25.4091 YX= 2.1765 ZX= 0.1578 XY= 1.4054 YY= 29.2923 ZY= 1.1350 XZ= -0.3649 YZ= 2.5592 ZZ= 24.7154 Eigenvalues: 23.6878 25.2378 30.4912 43 H Isotropic = 27.2173 Anisotropy = 5.4269 XX= 28.1977 YX= -2.1847 ZX= 1.6359 XY= -1.1233 YY= 24.7745 ZY= -1.1122 XZ= 1.5700 YZ= -1.7497 ZZ= 28.6797 Eigenvalues: 23.9699 26.8467 30.8352 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 -- -89.33793 -24.89392 -24.88866 -19.36035 -14.57529 Alpha occ. eigenvalues -- -14.52083 -14.50901 -14.49251 -14.47610 -10.42124 Alpha occ. eigenvalues -- -10.41122 -10.39176 -10.39058 -10.39030 -10.38150 Alpha occ. eigenvalues -- -10.38049 -10.37716 -10.37203 -10.36695 -10.36270 Alpha occ. eigenvalues -- -10.35698 -10.35398 -10.34385 -10.34303 -10.34221 Alpha occ. eigenvalues -- -10.33916 -10.33458 -10.32132 -10.31087 -10.28020 Alpha occ. eigenvalues -- -8.12414 -6.06054 -6.05702 -6.05541 -1.25368 Alpha occ. eigenvalues -- -1.24173 -1.12046 -1.10558 -1.03591 -0.94808 Alpha occ. eigenvalues -- -0.94189 -0.91665 -0.89545 -0.87839 -0.86929 Alpha occ. eigenvalues -- -0.86544 -0.83393 -0.80077 -0.79964 -0.77067 Alpha occ. eigenvalues -- -0.76034 -0.74567 -0.69537 -0.68574 -0.65873 Alpha occ. eigenvalues -- -0.65540 -0.63900 -0.62948 -0.62616 -0.61612 Alpha occ. eigenvalues -- -0.60298 -0.58991 -0.57252 -0.56834 -0.55226 Alpha occ. eigenvalues -- -0.54342 -0.53718 -0.52479 -0.51530 -0.51397 Alpha occ. eigenvalues -- -0.49862 -0.49035 -0.48370 -0.47951 -0.47625 Alpha occ. eigenvalues -- -0.47612 -0.46272 -0.46087 -0.45521 -0.45199 Alpha occ. eigenvalues -- -0.44500 -0.44099 -0.43616 -0.43159 -0.42920 Alpha occ. eigenvalues -- -0.42554 -0.40706 -0.40405 -0.39222 -0.39071 Alpha occ. eigenvalues -- -0.38887 -0.38334 -0.37454 -0.36364 -0.35891 Alpha occ. eigenvalues -- -0.35367 -0.34306 -0.34136 -0.33171 -0.32934 Alpha occ. eigenvalues -- -0.31038 -0.30324 -0.29362 -0.28593 -0.27301 Alpha occ. eigenvalues -- -0.26614 -0.24477 -0.19452 Alpha virt. eigenvalues -- -0.15300 -0.06946 -0.01957 -0.00951 0.00737 Alpha virt. eigenvalues -- 0.01290 0.01617 0.02282 0.03780 0.04142 Alpha virt. eigenvalues -- 0.05996 0.07234 0.09164 0.10759 0.11001 Alpha virt. eigenvalues -- 0.11597 0.12563 0.13506 0.14494 0.14865 Alpha virt. eigenvalues -- 0.15656 0.15983 0.16501 0.17456 0.17672 Alpha virt. eigenvalues -- 0.18261 0.18390 0.18457 0.19059 0.20012 Alpha virt. eigenvalues -- 0.20560 0.21299 0.21451 0.22771 0.22993 Alpha virt. eigenvalues -- 0.23765 0.24905 0.25426 0.26514 0.27815 Alpha virt. eigenvalues -- 0.28156 0.29445 0.30203 0.30847 0.31305 Alpha virt. eigenvalues -- 0.32954 0.33331 0.35170 0.35336 0.35924 Alpha virt. eigenvalues -- 0.36918 0.37980 0.39315 0.40614 0.40931 Alpha virt. eigenvalues -- 0.42134 0.43980 0.45299 0.45782 0.47155 Alpha virt. eigenvalues -- 0.48019 0.49057 0.49726 0.49950 0.50614 Alpha virt. eigenvalues -- 0.50834 0.52034 0.52651 0.53623 0.53677 Alpha virt. eigenvalues -- 0.54056 0.54731 0.55437 0.55625 0.56208 Alpha virt. eigenvalues -- 0.56461 0.56934 0.57489 0.58304 0.58400 Alpha virt. eigenvalues -- 0.59122 0.59774 0.60102 0.60300 0.60668 Alpha virt. eigenvalues -- 0.61471 0.62072 0.62548 0.62831 0.63095 Alpha virt. eigenvalues -- 0.64404 0.64761 0.65390 0.66279 0.66717 Alpha virt. eigenvalues -- 0.66901 0.67446 0.67633 0.68052 0.69011 Alpha virt. eigenvalues -- 0.70717 0.70887 0.71515 0.71829 0.72864 Alpha virt. eigenvalues -- 0.73059 0.73275 0.74102 0.75146 0.76345 Alpha virt. eigenvalues -- 0.76737 0.77283 0.77794 0.77982 0.78919 Alpha virt. eigenvalues -- 0.79263 0.79607 0.80107 0.80577 0.80957 Alpha virt. eigenvalues -- 0.82528 0.82762 0.83637 0.83900 0.84305 Alpha virt. eigenvalues -- 0.84573 0.85205 0.86189 0.86792 0.87018 Alpha virt. eigenvalues -- 0.87312 0.88082 0.88739 0.88990 0.89417 Alpha virt. eigenvalues -- 0.90371 0.90591 0.90983 0.92188 0.92974 Alpha virt. eigenvalues -- 0.93366 0.94344 0.94770 0.95523 0.96904 Alpha virt. eigenvalues -- 0.98413 0.99151 0.99560 1.00549 1.01794 Alpha virt. eigenvalues -- 1.02086 1.03187 1.04651 1.05755 1.06719 Alpha virt. eigenvalues -- 1.08089 1.10527 1.11396 1.12095 1.13632 Alpha virt. eigenvalues -- 1.14188 1.15767 1.16934 1.17058 1.18488 Alpha virt. eigenvalues -- 1.19818 1.21635 1.21862 1.23066 1.23490 Alpha virt. eigenvalues -- 1.24287 1.24930 1.25514 1.25857 1.27690 Alpha virt. eigenvalues -- 1.28305 1.30100 1.30425 1.30895 1.31387 Alpha virt. eigenvalues -- 1.32168 1.33535 1.35419 1.35802 1.35972 Alpha virt. eigenvalues -- 1.36692 1.37181 1.37489 1.37839 1.38785 Alpha virt. eigenvalues -- 1.39371 1.40606 1.41805 1.42548 1.43384 Alpha virt. eigenvalues -- 1.44129 1.44699 1.46185 1.47290 1.47661 Alpha virt. eigenvalues -- 1.48037 1.49391 1.50182 1.50395 1.50933 Alpha virt. eigenvalues -- 1.51819 1.52903 1.53983 1.54252 1.56626 Alpha virt. eigenvalues -- 1.58250 1.59304 1.61975 1.63367 1.63881 Alpha virt. eigenvalues -- 1.66737 1.67175 1.68726 1.70448 1.71998 Alpha virt. eigenvalues -- 1.73355 1.74627 1.76033 1.76355 1.77240 Alpha virt. eigenvalues -- 1.78081 1.78459 1.79209 1.79815 1.80920 Alpha virt. eigenvalues -- 1.82153 1.82320 1.83434 1.84455 1.85086 Alpha virt. eigenvalues -- 1.85611 1.87738 1.88486 1.88777 1.89234 Alpha virt. eigenvalues -- 1.90135 1.91216 1.91627 1.92123 1.92288 Alpha virt. eigenvalues -- 1.92899 1.93163 1.95374 1.95752 1.96025 Alpha virt. eigenvalues -- 1.96470 1.96875 1.97281 1.98588 1.99760 Alpha virt. eigenvalues -- 2.00032 2.00955 2.02100 2.03056 2.03536 Alpha virt. eigenvalues -- 2.04524 2.05671 2.05940 2.06871 2.07368 Alpha virt. eigenvalues -- 2.08212 2.09526 2.10504 2.11182 2.11271 Alpha virt. eigenvalues -- 2.12615 2.13492 2.15053 2.16492 2.17011 Alpha virt. eigenvalues -- 2.19115 2.20027 2.21769 2.22987 2.24291 Alpha virt. eigenvalues -- 2.24851 2.25125 2.26249 2.27232 2.27464 Alpha virt. eigenvalues -- 2.28071 2.29860 2.30204 2.30582 2.31348 Alpha virt. eigenvalues -- 2.32023 2.32667 2.34500 2.35693 2.36922 Alpha virt. eigenvalues -- 2.37405 2.38802 2.39136 2.39731 2.40103 Alpha virt. eigenvalues -- 2.42334 2.43132 2.43477 2.43881 2.44788 Alpha virt. eigenvalues -- 2.46618 2.47089 2.48144 2.48788 2.49271 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-0.000023 0.000000 0.486195 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000216 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006122 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006255 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000020 -0.000086 -0.000000 -0.000000 0.000606 43 H -0.000000 0.000005 0.001121 -0.000007 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.027335 0.000032 -0.000000 -0.000000 0.000089 -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 0.012870 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003016 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000206 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000198 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004481 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028984 9 N 0.004006 0.000025 0.000001 -0.000003 0.015615 0.000002 10 N 0.000000 -0.000001 0.000544 0.000534 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004192 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371251 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027746 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007227 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 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 0.000137 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001862 21 C -0.000088 0.000000 0.000000 -0.000000 -0.000041 -0.000852 22 C 0.002495 -0.000002 -0.000000 0.000000 -0.000262 0.000162 23 C 0.360273 0.004483 0.000006 0.000001 0.000572 0.000000 24 C -0.005835 -0.011545 -0.000185 -0.000181 -0.012569 0.000000 25 C -0.005673 -0.036270 0.002942 0.003121 -0.040280 0.000000 26 C 0.002472 0.372524 -0.027397 0.000501 0.004602 0.000000 27 C 0.000103 -0.029192 0.378870 0.004110 0.000458 -0.000000 28 C 0.000001 0.003577 -0.039630 -0.040517 0.003760 0.000000 29 C 0.000002 0.000529 0.004023 0.379507 -0.032790 -0.000000 30 C -0.000183 0.004462 0.000574 -0.027800 0.376963 -0.000000 31 C 0.000000 -0.000216 -0.006122 -0.006255 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000606 37 H 0.449573 0.002472 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002472 0.548841 -0.004679 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004679 0.534693 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536445 -0.004624 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004624 0.536537 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506368 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017254 43 1 S 0.000997 2 F -0.000000 3 F 0.000175 4 O -0.001747 5 H -0.000289 6 N 0.000088 7 N 0.002620 8 N -0.035287 9 N -0.000020 10 N 0.000000 11 C -0.000228 12 C -0.000756 13 C 0.383582 14 C -0.038073 15 C 0.006040 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000007 21 C -0.002350 22 C 0.001060 23 C -0.000002 24 C -0.000002 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 0.000005 33 H 0.001121 34 H -0.000007 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017254 43 H 0.517784 Mulliken charges: 1 1 S 0.448020 2 F -0.315274 3 F -0.328038 4 O -0.564328 5 H 0.350369 6 N -0.514888 7 N -0.285343 8 N -0.297047 9 N -0.485462 10 N -0.513458 11 C 0.205796 12 C 0.299523 13 C -0.031698 14 C 0.141570 15 C 0.006735 16 C -0.208902 17 C 0.334527 18 C -0.218070 19 C -0.210356 20 C 0.271087 21 C -0.032045 22 C 0.049506 23 C -0.306984 24 C 0.282655 25 C 0.062969 26 C -0.126024 27 C -0.089253 28 C 0.050902 29 C -0.082342 30 C -0.111186 31 C 0.265491 32 H 0.144651 33 H 0.170715 34 H 0.134330 35 H 0.114762 36 H 0.200191 37 H 0.217726 38 H 0.145073 39 H 0.156478 40 H 0.155277 41 H 0.152207 42 H 0.177659 43 H 0.182475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.448020 2 F -0.315274 3 F -0.328038 4 O -0.213959 6 N -0.514888 7 N -0.285343 8 N -0.297047 9 N -0.485462 10 N -0.513458 11 C 0.350447 12 C 0.470238 13 C 0.328436 14 C 0.141570 15 C 0.006735 16 C -0.074572 17 C 0.334527 18 C -0.103308 19 C -0.210356 20 C 0.271087 21 C 0.168146 22 C 0.049506 23 C -0.089258 24 C 0.282655 25 C 0.062969 26 C 0.019049 27 C 0.067225 28 C 0.050902 29 C 0.072935 30 C 0.041022 31 C 0.265491 Electronic spatial extent (au): = 101784.1595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9712 Y= -11.4807 Z= 9.4739 Tot= 14.9166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.7715 YY= -348.8826 ZZ= -143.1271 XY= -8.6921 XZ= 46.4521 YZ= -23.2514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.8222 YY= -125.2889 ZZ= 80.4666 XY= -8.6921 XZ= 46.4521 YZ= -23.2514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.3925 YYY= -6059.4896 ZZZ= -4732.0652 XYY= -568.1004 XXY= -1385.3810 XXZ= -1123.5772 XZZ= 149.4251 YZZ= -2078.3664 YYZ= -2009.7368 XYZ= 237.1315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7469.3539 YYYY= -85570.4827 ZZZZ= -105517.4889 XXXY= -8291.7388 XXXZ= -5336.5920 YYYX= -10863.5212 YYYZ= -38262.2258 ZZZX= -74.2951 ZZZY= -48927.9318 XXYY= -12379.8123 XXZZ= -12167.2044 YYZZ= -34239.5020 XXYZ= -8862.4329 YYXZ= -780.9339 ZZXY= 540.9035 N-N= 2.822062826079D+03 E-N=-9.752327066754D+03 KE= 1.743617268452D+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=(c pcm, solvent=dmso)\\gaussian input\\0,1\S,0,2.233641,5.343577,7.762204 \F,0,-0.195005,7.364031,1.413499\F,0,2.992389,10.100953,4.849071\O,0,2 .756173,5.899028,5.089612\H,0,1.812929,5.707976,5.01862\N,0,4.877356,6 .224742,1.532656\N,0,4.821746,8.232504,2.564234\N,0,4.70358,7.230614,3 .463414\N,0,1.900891,7.716474,8.766762\N,0,-0.131955,9.170408,15.92552 3\C,0,4.927001,7.576954,1.426767\C,0,4.727069,6.045698,2.829492\C,0,4. 438114,7.513931,4.849071\C,0,2.942622,7.292081,5.172723\C,0,2.057946,8 .056955,4.146568\C,0,1.276796,7.345985,3.236652\C,0,0.554177,8.056437, 2.295777\C,0,0.536898,9.448123,2.272035\C,0,1.343649,10.154691,3.14739 3\C,0,2.096039,9.442714,4.037461\C,0,2.58807,7.820707,6.500148\C,0,2.2 31499,7.104678,7.621021\C,0,1.795007,5.502431,9.373726\C,0,1.660193,6. 847715,9.749126\C,0,1.278619,7.323805,11.083903\C,0,1.082955,6.438476, 12.146842\C,0,0.72008,6.909327,13.394838\C,0,0.548812,8.281881,13.5932 48\C,0,0.744145,9.176235,12.536389\C,0,1.106444,8.695369,11.293294\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,-0.149968,9.9343 54,1.585584\H,0,2.596414,8.894749,6.619573\H,0,1.645792,4.628383,9.985 824\H,0,1.215818,5.375042,12.012109\H,0,0.570259,6.222234,14.214257\H, 0,0.610903,10.236201,12.694814\H,0,1.259091,9.376211,10.469385\H,0,4.7 16441,8.544586,5.032581\H,0,5.024269,6.85003,5.480978\\Version=ES64L-G 16RevA.03\HF=-1756.8063483\RMSD=6.133e-09\Dipole=0.3821046,-4.5168367, 3.7273251\Quadrupole=33.3242395,-93.1491969,59.8249574,-6.4623672,34.5 359914,-17.2868678\PG=C01 [X(C21H13F2N5O1S1)]\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 36 minutes 31.8 seconds. Elapsed time: 0 days 0 hours 9 minutes 19.0 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 4 20:24:11 2023.