Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-73971.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= 73973. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- # apfd/6-31G(d,p) nmr=GIAO nosymm scrf(cpcm, solvent=chloroform) ---------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=7,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99594 7.97934 6.70001 F -2.0254 10.79324 2.8251 F 2.45166 9.49284 0.04406 O 1.04868 8.39498 4.49428 N 1.08603 11.14928 5.10209 N 2.09704 10.86211 5.94782 N 2.72394 12.46035 4.47306 N -0.52807 7.36169 6.47426 N 3.81513 4.27576 11.91916 C 3.05193 11.67531 5.53169 C 1.47843 12.09421 4.22838 C -0.14575 10.40161 5.14051 C -0.08617 9.16673 4.19846 C -1.38763 8.31774 4.36763 C -1.37295 7.09518 3.4429 C -1.51797 7.87066 5.79537 C -2.2014 7.29554 8.05793 C -0.88728 7.0372 7.76238 C 3.01775 4.74722 11.21579 C 0.11335 6.45574 8.66374 C -0.08899 6.42368 10.05164 C 0.85828 5.86145 10.89258 C 2.03664 5.32552 10.35213 C 2.25467 5.36035 8.96774 C 1.29803 5.92181 8.13559 C 0.05586 9.64692 2.76307 C 1.19645 9.33117 2.02518 C 1.34023 9.8117 0.7314 C 0.38023 10.61002 0.12527 C -0.76306 10.93169 0.85102 C -0.90434 10.44956 2.14319 H 4.01866 11.70686 6.01555 H 0.83232 12.47927 3.45239 H 0.86356 7.95428 5.34733 H -2.24439 8.9503 4.12063 H -2.73935 7.10243 8.97545 H -0.98554 6.85837 10.48249 H 0.69862 5.84181 11.96573 H 3.16822 4.94558 8.55408 H 1.45841 5.94459 7.06306 H 1.96857 8.71673 2.47141 H 0.52776 10.96906 -0.88754 H -1.54621 11.5522 0.42822 H -0.9718 11.05875 4.86591 H -0.28488 10.07511 6.1724 H -0.49164 6.4828 3.6464 H -2.26737 6.48609 3.59706 H -1.3437 7.40818 2.39597 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979336 6.700014 2 9 0 -2.025396 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097042 10.862110 5.947819 7 7 0 2.723938 12.460355 4.473064 8 7 0 -0.528070 7.361688 6.474258 9 7 0 3.815126 4.275759 11.919164 10 6 0 3.051930 11.675309 5.531691 11 6 0 1.478433 12.094210 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201399 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423675 10.051639 22 6 0 0.858280 5.861453 10.892576 23 6 0 2.036641 5.325517 10.352126 24 6 0 2.254667 5.360351 8.967737 25 6 0 1.298030 5.921808 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331174 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763064 10.931693 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018662 11.706863 6.015548 33 1 0 0.832319 12.479272 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739354 7.102434 8.975451 37 1 0 -0.985538 6.858372 10.482487 38 1 0 0.698623 5.841807 11.965730 39 1 0 3.168221 4.945582 8.554078 40 1 0 1.458411 5.944587 7.063056 41 1 0 1.968571 8.716725 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971798 11.058751 4.865907 45 1 0 -0.284876 10.075114 6.172403 46 1 0 -0.491644 6.482799 3.646400 47 1 0 -2.267373 6.486088 3.597063 48 1 0 -1.343695 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409649 3.872007 5.494765 2.820819 0.000000 6 N 5.900391 5.172102 6.070833 3.049361 1.349025 7 N 7.599723 5.296342 5.338196 4.397074 2.190286 8 N 2.553981 5.228186 7.400546 2.733886 4.339813 9 N 9.345939 12.621067 13.042051 8.930291 10.058116 10 C 7.183445 5.820905 5.936124 3.981185 2.079913 11 C 6.562100 3.992310 5.022230 3.733595 1.345459 12 C 4.052533 3.007926 5.791908 2.422979 1.441441 13 C 4.016765 2.879627 4.879138 1.403922 2.474091 14 C 2.853277 2.985672 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243906 17 C 1.715454 6.296614 9.523715 4.946849 5.864756 18 C 2.542175 6.307131 8.760775 4.033852 5.280175 19 C 8.185552 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971662 21 C 4.701472 8.664047 10.771552 6.005377 6.943340 22 C 6.076017 9.885462 11.550592 6.884271 7.844912 23 C 6.760733 10.151469 11.126324 6.686704 7.898272 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935829 8.919420 4.408843 6.047603 26 C 5.252982 2.376875 3.627206 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943829 5.055462 30 C 6.921914 2.347262 3.613300 4.794862 4.640920 31 C 5.589403 1.356427 4.072390 3.682822 3.634043 32 H 7.972925 6.895239 6.558661 4.701454 3.121802 33 H 6.741813 3.376793 4.812246 4.220644 2.134195 34 H 4.089755 4.771522 5.745773 0.977841 3.212109 35 H 2.856713 2.263360 6.242249 3.360396 4.109795 36 H 2.452021 7.208235 10.603323 6.008389 6.783316 37 H 4.427794 8.671801 11.301131 6.508288 7.186925 38 H 6.778389 10.746542 12.590847 7.903403 8.684977 39 H 7.116042 9.694844 9.675301 5.733476 7.398484 40 H 4.910520 7.321657 7.927357 3.573639 5.574303 41 H 6.562862 4.515394 2.593794 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116294 2.312028 6.117382 3.363945 2.073312 45 H 3.467060 3.840518 6.736785 2.723478 2.044203 46 H 4.223229 4.648316 5.540783 2.597673 5.136547 47 H 3.519787 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479583 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054766 11.118575 7.617960 0.000000 10 C 1.321464 1.358148 5.684378 9.804877 0.000000 11 C 2.203912 1.321066 5.609528 11.213229 2.085665 12 C 2.427736 3.594303 3.341579 9.958144 3.464169 13 C 3.271242 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467949 10.021576 5.686648 15 C 5.701331 6.828673 3.158159 10.330164 6.702248 16 C 4.694709 6.388078 1.303780 8.880657 5.952212 17 C 5.970723 7.986578 2.304866 7.760596 7.291204 18 C 5.179649 7.298707 1.376073 6.856900 6.481159 19 C 8.123491 10.249055 6.472283 1.163105 8.961505 20 C 5.543228 7.773826 2.454793 5.390105 6.759357 21 C 6.428045 8.687608 3.724288 4.831488 7.607558 22 C 7.140849 9.393419 4.867669 3.508739 8.206833 23 C 7.074986 9.270473 5.075588 2.592414 8.036620 24 C 6.278065 8.416196 4.238681 3.510312 7.233307 25 C 5.461809 7.628887 2.857958 4.833287 6.554330 26 C 3.973125 4.237703 4.397291 11.261237 4.555880 27 C 4.306029 4.256418 5.162085 11.415144 4.607966 28 C 5.374675 4.788533 6.517170 12.725478 5.426392 29 C 6.075610 5.274469 7.189314 13.820898 6.123904 30 C 5.844864 5.255018 6.664908 13.702743 6.084066 31 C 4.863504 4.757730 5.332416 12.488345 5.351304 32 H 2.100195 2.150190 6.305849 9.492914 1.081519 33 H 3.231396 2.149503 6.096887 12.160637 3.145876 34 H 3.215205 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833187 8.878421 3.348575 7.721188 8.143073 37 H 6.789362 9.014188 4.065526 5.637402 8.000901 38 H 7.960796 10.200349 5.828471 3.488161 8.998036 39 H 6.553267 8.562936 4.881167 3.491554 7.378182 40 H 5.082680 7.124946 2.510172 5.649856 6.142113 41 H 4.087126 4.311840 4.908374 10.601509 4.392289 42 H 7.014004 5.981913 8.265831 14.819539 6.933743 43 H 6.649473 5.951443 7.426412 14.619588 6.870478 44 H 3.259905 3.972063 4.056102 10.893670 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837727 2.961512 9.584254 6.563033 47 H 6.612393 7.834056 3.474205 10.542282 7.678918 48 H 6.031912 6.810612 4.159312 11.274610 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505982 1.501771 2.481234 17 C 7.157778 4.731239 4.782362 3.914767 4.693073 18 C 6.607505 4.329352 4.228260 3.662575 4.347081 19 C 10.255326 8.881937 8.854907 8.891196 9.230873 20 C 7.302621 5.296239 5.227623 4.916970 5.465818 21 C 8.277811 6.320311 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324780 7.873889 23 C 9.144786 7.595420 7.558364 7.516199 7.905340 24 C 8.270969 6.769334 6.535599 6.570653 6.833230 25 C 7.307354 5.578851 5.286449 5.210645 5.525602 26 C 3.187485 2.502483 1.520228 2.534754 3.002502 27 C 3.545129 3.557048 2.528892 3.632021 3.689362 28 C 4.178251 4.690028 3.804089 4.784900 4.700321 29 C 4.499372 5.047048 4.346428 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129981 4.451030 5.157887 6.590125 7.546890 33 H 1.080693 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655348 1.921438 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077268 5.684901 5.841262 4.953399 5.698793 37 H 8.520507 6.465018 6.754731 6.299439 7.054215 38 H 9.978340 8.251565 8.485371 8.259168 8.860078 39 H 8.524667 7.238992 6.883355 7.046531 7.167085 40 H 6.771534 5.112192 4.579722 4.582264 4.737718 41 H 3.838564 3.799113 2.721612 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113287 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193075 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975603 4.208214 2.769953 2.165637 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727200 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451386 2.424003 23 C 6.314826 5.206280 4.264503 1.429309 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424363 25 C 4.147833 3.760211 2.481729 3.718163 1.402675 26 C 3.850567 6.217690 5.717799 10.209228 6.708566 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863994 8.199384 7.934066 12.647958 9.046599 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894314 6.994674 8.745340 7.059653 33 H 5.679146 7.568716 7.151868 11.172788 7.997381 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782499 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824652 2.747351 2.727752 4.584867 2.162751 38 H 6.863153 5.078821 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673336 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152364 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546559 9.826084 44 H 3.365429 5.085530 4.956769 9.801681 6.065378 45 H 2.553874 3.867073 3.481356 8.045468 4.411941 46 H 2.756371 4.800559 4.171949 8.521961 5.053760 47 H 2.703926 4.534188 4.422467 9.434048 5.598215 48 H 3.435145 5.727664 5.398548 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954985 7.855399 6.654579 27 C 8.633069 9.528062 9.278425 8.067608 6.997941 28 C 10.019391 10.912662 10.638100 9.406802 8.363915 29 C 10.783243 11.777614 11.630054 10.452831 9.326675 30 C 10.267816 11.365254 11.381504 10.296975 9.078110 31 C 8.911570 10.035401 10.113938 9.080405 7.826864 32 H 7.815041 8.242708 7.965921 7.218401 6.735227 33 H 9.003843 9.957541 10.011644 9.117083 8.071533 34 H 5.037920 5.927034 5.773605 4.665941 3.477661 35 H 6.797532 8.063916 8.384376 7.524868 6.151454 36 H 2.939958 4.261264 5.278522 5.289155 4.289488 37 H 1.085541 2.135810 3.391195 3.877817 3.405841 38 H 2.150033 1.085143 2.158834 3.411896 3.877582 39 H 3.877736 3.412216 2.158194 1.085232 2.150758 40 H 3.399351 3.877150 3.396407 2.145499 1.084700 41 H 8.182389 8.961103 8.579663 7.317743 6.351704 42 H 11.861978 12.843987 12.667138 11.470235 10.367496 43 H 11.001614 12.151912 12.251218 11.212004 9.959650 44 H 7.011070 8.165894 8.486417 7.727021 6.498549 45 H 5.331027 6.429757 6.739302 6.040874 4.858977 46 H 6.418155 7.396988 7.259359 6.092515 4.865233 47 H 6.812549 7.961431 8.093351 7.110574 5.799031 48 H 7.820032 8.912545 8.891831 7.767239 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826790 2.431322 1.387915 0.000000 30 C 2.444838 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382859 2.727283 2.397462 1.386407 32 H 5.525012 5.434313 6.219955 7.009752 7.080831 33 H 3.016664 3.475632 3.844173 3.842939 3.421603 34 H 3.193084 3.611550 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007830 5.060250 4.100075 36 H 7.271953 8.292411 9.588925 10.018011 9.196487 37 H 8.273445 9.077544 10.450598 11.100091 10.459764 38 H 9.979026 10.546941 11.932386 12.768461 12.311796 39 H 8.082395 8.108498 9.392280 10.531072 10.517874 40 H 5.845022 6.075998 7.420133 8.429801 8.270164 41 H 2.146808 1.082973 2.149747 3.407602 3.872155 42 H 3.911227 3.407900 2.149549 1.084651 2.165685 43 H 3.412956 3.873689 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898442 4.950043 4.022320 45 H 3.452969 4.466230 5.684615 6.107066 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010463 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974847 4.161634 0.000000 34 H 4.429261 4.948037 4.905847 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826258 8.696699 8.495380 5.183619 5.218129 37 H 9.080037 8.276680 9.182671 5.566869 6.814254 38 H 10.967366 8.990340 10.795872 6.949316 8.936979 39 H 9.379708 7.272022 9.393625 4.964572 8.061609 40 H 7.076892 6.391868 7.492065 2.708586 5.603827 41 H 3.371056 5.069982 4.050943 3.173842 4.530287 42 H 3.392062 7.770677 4.605266 6.933630 6.069756 43 H 2.137511 7.887329 3.957580 6.553599 4.570695 44 H 2.790854 5.162017 2.696435 3.638412 2.573029 45 H 4.093715 4.605176 3.798235 2.549037 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083324 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463699 0.000000 39 H 6.303095 4.962987 4.305985 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738283 10.001002 7.256689 5.387785 42 H 11.086180 12.184634 13.839236 11.506453 9.451106 43 H 9.709748 11.110117 13.067595 11.484897 9.192070 44 H 5.972022 7.013511 8.967402 8.253072 6.073554 45 H 4.766379 5.423576 7.242292 6.626338 4.570948 46 H 5.816780 6.864188 8.428455 6.312127 3.970633 47 H 5.434124 7.013612 8.902068 7.516039 5.117401 48 H 6.732829 8.113101 9.909843 8.021480 5.636989 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540990 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396382 47 H 4.917932 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776417 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754710315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210826547 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 6.89D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13505354D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 1.25D+03 7.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 4.45D+00 5.51D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.40D-02 2.14D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 3.46D-05 1.32D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.70D-07 9.42D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.30D-10 5.14D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 5.99D-12 5.58D-07. 1 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 3.24D-14 5.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 267.1964 Anisotropy = 147.1501 XX= 176.5378 YX= 88.8180 ZX= -133.9613 XY= 42.0441 YY= 327.3316 ZY= 54.6374 XZ= -80.0856 YZ= 40.0921 ZZ= 297.7197 Eigenvalues: 87.2098 349.0829 365.2964 2 F Isotropic = 312.8007 Anisotropy = 133.4878 XX= 314.0326 YX= 51.0187 ZX= 3.0406 XY= 39.1956 YY= 353.9387 ZY= 56.5852 XZ= 11.3442 YZ= 49.6186 ZZ= 270.4308 Eigenvalues: 241.6389 294.9706 401.7926 3 F Isotropic = 306.2607 Anisotropy = 116.2345 XX= 316.3006 YX= 41.4371 ZX= -9.5983 XY= 41.8629 YY= 335.6774 ZY= 56.8645 XZ= -9.0361 YZ= 56.3373 ZZ= 266.8040 Eigenvalues: 225.2880 309.7437 383.7503 4 O Isotropic = 293.1822 Anisotropy = 87.2817 XX= 256.8794 YX= 16.3963 ZX= -17.6981 XY= -3.8148 YY= 290.1402 ZY= -28.9690 XZ= -2.3847 YZ= -35.4502 ZZ= 332.5270 Eigenvalues: 255.3661 272.8105 351.3700 5 N Isotropic = 50.3706 Anisotropy = 137.8213 XX= -27.2807 YX= -64.3037 ZX= -22.7537 XY= -55.5539 YY= 82.1967 ZY= 35.3710 XZ= -26.7066 YZ= 28.3847 ZZ= 96.1959 Eigenvalues: -54.3828 63.2431 142.2515 6 N Isotropic = -31.6861 Anisotropy = 295.5616 XX= -140.3906 YX= -46.8070 ZX= -106.7902 XY= -41.5113 YY= 52.3820 ZY= 105.0303 XZ= -130.0167 YZ= 93.0584 ZZ= -7.0496 Eigenvalues: -210.2431 -50.1701 165.3550 7 N Isotropic = 11.7722 Anisotropy = 335.7582 XX= -74.2240 YX= -43.3658 ZX= -112.9230 XY= -57.6178 YY= 86.0459 ZY= 136.9447 XZ= -94.2494 YZ= 146.0593 ZZ= 23.4948 Eigenvalues: -147.5724 -52.7218 235.6110 8 N Isotropic = -29.5702 Anisotropy = 368.8103 XX= -39.8847 YX= 76.8127 ZX= -19.6041 XY= 85.5545 YY= 133.9097 ZY= 176.3369 XZ= 7.0552 YZ= 128.3305 ZZ= -182.7356 Eigenvalues: -250.6967 -54.3173 216.3033 9 N Isotropic = -4.3095 Anisotropy = 371.3771 XX= 48.6541 YX= -110.0037 ZX= 147.7970 XY= -108.3147 YY= -77.1128 ZY= -90.1601 XZ= 147.8474 YZ= -89.9961 ZZ= 15.5303 Eigenvalues: -140.6358 -115.5679 243.2752 10 C Isotropic = 50.9228 Anisotropy = 105.9338 XX= 6.0814 YX= -7.6612 ZX= -51.1237 XY= -9.3104 YY= 89.1740 ZY= 32.4318 XZ= -46.6311 YZ= 34.5730 ZZ= 57.5130 Eigenvalues: -24.4063 55.6294 121.5454 11 C Isotropic = 57.5790 Anisotropy = 107.2030 XX= 52.4318 YX= 2.0600 ZX= -37.9214 XY= -10.1459 YY= 75.4661 ZY= 57.2103 XZ= -36.8873 YZ= 57.4930 ZZ= 44.8391 Eigenvalues: -11.7438 55.4331 129.0477 12 C Isotropic = 139.9430 Anisotropy = 33.2613 XX= 145.4863 YX= 14.8847 ZX= -5.1682 XY= 17.0554 YY= 145.5952 ZY= 6.5756 XZ= 0.2966 YZ= 10.6191 ZZ= 128.7474 Eigenvalues: 121.1016 136.6101 162.1171 13 C Isotropic = 116.4703 Anisotropy = 20.9086 XX= 122.2329 YX= -5.5014 ZX= 10.1305 XY= -1.1474 YY= 120.8769 ZY= -4.6385 XZ= 12.7604 YZ= -2.3217 ZZ= 106.3010 Eigenvalues: 100.2025 118.7990 130.4093 14 C Isotropic = 152.4528 Anisotropy = 20.2768 XX= 145.6110 YX= 11.9124 ZX= 0.0206 XY= 11.3799 YY= 155.1198 ZY= -5.1710 XZ= -10.0322 YZ= -0.7611 ZZ= 156.6277 Eigenvalues: 137.4407 153.9471 165.9707 15 C Isotropic = 176.0363 Anisotropy = 26.1851 XX= 164.4897 YX= -1.3439 ZX= -1.6068 XY= 3.4754 YY= 178.0065 ZY= 13.8337 XZ= -2.1931 YZ= 8.1972 ZZ= 185.6128 Eigenvalues: 163.8453 170.7707 193.4930 16 C Isotropic = 21.2582 Anisotropy = 127.7739 XX= -2.8122 YX= 34.2931 ZX= -5.3466 XY= 13.7523 YY= 84.7984 ZY= 45.4829 XZ= 24.8560 YZ= 40.2295 ZZ= -18.2117 Eigenvalues: -33.7486 -8.9176 106.4408 17 C Isotropic = 78.1138 Anisotropy = 112.9529 XX= 68.1098 YX= 9.7599 ZX= 31.5578 XY= 11.7248 YY= 140.9691 ZY= 26.1012 XZ= 21.6366 YZ= 40.1309 ZZ= 25.2625 Eigenvalues: 7.4665 73.4591 153.4158 18 C Isotropic = 48.0644 Anisotropy = 87.9856 XX= 52.4013 YX= 7.9632 ZX= 17.1071 XY= 11.7621 YY= 89.2105 ZY= 41.7645 XZ= -9.6527 YZ= 37.7050 ZZ= 2.5814 Eigenvalues: -12.8834 50.3552 106.7215 19 C Isotropic = 80.9252 Anisotropy = 311.1341 XX= 124.3230 YX= -90.0900 ZX= 125.2208 XY= -89.9756 YY= 22.9770 ZY= -76.1304 XZ= 125.4438 YZ= -75.9019 ZZ= 95.4755 Eigenvalues: -29.9222 -15.6502 288.3479 20 C Isotropic = 62.0810 Anisotropy = 172.1233 XX= 36.7125 YX= 70.5345 ZX= -22.3866 XY= 79.3702 YY= 135.9161 ZY= 19.5637 XZ= -17.1280 YZ= 24.5112 ZZ= 13.6146 Eigenvalues: -24.2843 33.6975 176.8299 21 C Isotropic = 73.3784 Anisotropy = 162.5271 XX= 34.7235 YX= 74.7862 ZX= 25.0229 XY= 71.0391 YY= 145.5062 ZY= -17.7238 XZ= 32.1343 YZ= -4.9003 ZZ= 39.9054 Eigenvalues: -17.7360 56.1413 181.7298 22 C Isotropic = 65.3691 Anisotropy = 174.2363 XX= 71.3489 YX= 54.6580 ZX= 10.6273 XY= 53.9679 YY= 153.0595 ZY= 13.1305 XZ= 22.7057 YZ= 7.9076 ZZ= -28.3011 Eigenvalues: -31.0323 45.6130 181.5266 23 C Isotropic = 86.5821 Anisotropy = 132.1864 XX= 62.1671 YX= 59.2605 ZX= -31.3627 XY= 59.5691 YY= 141.9335 ZY= 30.5254 XZ= -32.7561 YZ= 28.1813 ZZ= 55.6457 Eigenvalues: -1.1103 86.1502 174.7063 24 C Isotropic = 64.7896 Anisotropy = 175.1565 XX= 17.5073 YX= 78.5287 ZX= 36.1106 XY= 79.7970 YY= 142.1359 ZY= -5.0422 XZ= 24.1194 YZ= 2.2949 ZZ= 34.7257 Eigenvalues: -32.4533 45.2616 181.5606 25 C Isotropic = 71.5590 Anisotropy = 167.0859 XX= 73.0969 YX= 52.8852 ZX= 17.8761 XY= 57.8759 YY= 153.8979 ZY= 3.0466 XZ= 20.4887 YZ= 7.0961 ZZ= -12.3180 Eigenvalues: -16.7476 48.4749 182.9495 26 C Isotropic = 67.4025 Anisotropy = 146.5542 XX= 55.6271 YX= 46.6726 ZX= 29.5606 XY= 51.2306 YY= 120.7677 ZY= 40.8958 XZ= 17.9181 YZ= 47.6290 ZZ= 25.8127 Eigenvalues: 7.7017 29.4004 165.1053 27 C Isotropic = 80.4292 Anisotropy = 150.9053 XX= 48.9013 YX= 71.7934 ZX= 0.0677 XY= 68.3717 YY= 123.0449 ZY= 47.7692 XZ= 10.3889 YZ= 43.0313 ZZ= 69.3415 Eigenvalues: 0.5336 59.7213 181.0328 28 C Isotropic = 40.2604 Anisotropy = 91.5763 XX= 2.9668 YX= 35.1939 ZX= 43.3468 XY= 33.0266 YY= 80.9180 ZY= 4.7807 XZ= 47.7850 YZ= 2.1218 ZZ= 36.8964 Eigenvalues: -34.8054 54.2754 101.3113 29 C Isotropic = 81.8079 Anisotropy = 142.1706 XX= 82.5287 YX= 38.8583 ZX= 30.7173 XY= 41.9381 YY= 132.3785 ZY= 47.7083 XZ= 25.6511 YZ= 49.6794 ZZ= 30.5163 Eigenvalues: 8.8378 59.9975 176.5883 30 C Isotropic = 81.2706 Anisotropy = 140.5549 XX= 55.3712 YX= 65.7532 ZX= 2.0582 XY= 66.0737 YY= 118.5833 ZY= 44.7091 XZ= 6.2406 YZ= 42.5068 ZZ= 69.8572 Eigenvalues: 6.5826 62.2553 174.9739 31 C Isotropic = 45.2750 Anisotropy = 79.0135 XX= 8.3846 YX= 35.2716 ZX= 34.9360 XY= 33.9717 YY= 79.8507 ZY= -2.3430 XZ= 42.3020 YZ= -2.2933 ZZ= 47.5899 Eigenvalues: -24.5977 62.4721 97.9507 32 H Isotropic = 23.9551 Anisotropy = 4.4310 XX= 25.1760 YX= 2.1417 ZX= 1.0121 XY= 2.7626 YY= 23.4325 ZY= -1.4829 XZ= 1.3339 YZ= -1.5535 ZZ= 23.2568 Eigenvalues: 20.4105 24.5458 26.9091 33 H Isotropic = 24.6149 Anisotropy = 7.8175 XX= 22.1515 YX= 3.3380 ZX= 2.3869 XY= 3.4359 YY= 28.3079 ZY= 0.3687 XZ= -0.0322 YZ= -0.6320 ZZ= 23.3852 Eigenvalues: 20.2446 23.7734 29.8266 34 H Isotropic = 25.3014 Anisotropy = 27.3745 XX= 22.3097 YX= -1.4583 ZX= -3.9418 XY= 0.2608 YY= 19.7990 ZY= -16.5362 XZ= -1.6738 YZ= -13.4710 ZZ= 33.7955 Eigenvalues: 9.9114 22.4418 43.5510 35 H Isotropic = 27.4792 Anisotropy = 6.2555 XX= 29.4779 YX= -2.3986 ZX= -1.6046 XY= -2.3027 YY= 26.6514 ZY= -5.0657 XZ= 0.0793 YZ= -3.6418 ZZ= 26.3082 Eigenvalues: 21.5153 29.2727 31.6495 36 H Isotropic = 23.8003 Anisotropy = 5.8669 XX= 25.4372 YX= -1.7996 ZX= -0.1526 XY= -0.2365 YY= 19.6452 ZY= -2.8752 XZ= 1.3815 YZ= -2.6865 ZZ= 26.3186 Eigenvalues: 18.5558 25.1336 27.7116 37 H Isotropic = 23.4579 Anisotropy = 8.9752 XX= 23.5036 YX= -2.3416 ZX= 2.5755 XY= -2.3086 YY= 18.9028 ZY= -0.6838 XZ= 1.8009 YZ= -2.6733 ZZ= 27.9674 Eigenvalues: 17.8771 23.0553 29.4414 38 H Isotropic = 23.5874 Anisotropy = 5.9007 XX= 25.9348 YX= -3.0493 ZX= -0.2631 XY= -3.1522 YY= 21.2176 ZY= -0.6879 XZ= 0.4165 YZ= -0.9605 ZZ= 23.6099 Eigenvalues: 19.5572 23.6839 27.5212 39 H Isotropic = 23.5208 Anisotropy = 6.9195 XX= 22.6765 YX= -1.9221 ZX= 1.4563 XY= -1.7531 YY= 20.7100 ZY= -2.1262 XZ= 0.7907 YZ= -1.5645 ZZ= 27.1758 Eigenvalues: 19.4618 22.9668 28.1338 40 H Isotropic = 23.0258 Anisotropy = 9.9487 XX= 24.5596 YX= -4.4544 ZX= 1.5503 XY= -5.6587 YY= 20.8717 ZY= -3.7710 XZ= 1.1677 YZ= -2.7661 ZZ= 23.6460 Eigenvalues: 16.7439 22.6752 29.6583 41 H Isotropic = 24.2117 Anisotropy = 11.2873 XX= 23.0572 YX= -1.2722 ZX= -5.0355 XY= -0.3658 YY= 20.3959 ZY= -1.1563 XZ= -4.3237 YZ= -0.9202 ZZ= 29.1818 Eigenvalues: 19.2338 21.6647 31.7365 42 H Isotropic = 24.2950 Anisotropy = 3.3549 XX= 25.1005 YX= -2.4207 ZX= -0.6152 XY= -2.1470 YY= 22.2035 ZY= -1.6593 XZ= -0.6324 YZ= -1.6937 ZZ= 25.5810 Eigenvalues: 20.3478 26.0056 26.5316 43 H Isotropic = 24.1923 Anisotropy = 5.6228 XX= 23.8477 YX= -1.4218 ZX= -1.1847 XY= -1.3007 YY= 21.7965 ZY= -2.3888 XZ= -0.8191 YZ= -2.4452 ZZ= 26.9327 Eigenvalues: 20.1171 24.5190 27.9408 44 H Isotropic = 26.9912 Anisotropy = 5.1019 XX= 28.1727 YX= -1.3749 ZX= 1.9414 XY= -2.8047 YY= 27.9464 ZY= -0.5848 XZ= -0.0943 YZ= -0.8176 ZZ= 24.8546 Eigenvalues: 24.6034 25.9777 30.3925 45 H Isotropic = 27.7631 Anisotropy = 8.2020 XX= 26.2258 YX= 4.7710 ZX= -2.7049 XY= 3.9242 YY= 28.1222 ZY= -3.0043 XZ= -0.7863 YZ= -0.9259 ZZ= 28.9413 Eigenvalues: 22.7213 27.3369 33.2311 46 H Isotropic = 29.8407 Anisotropy = 6.8603 XX= 29.7633 YX= -2.0671 ZX= 0.9053 XY= -3.3673 YY= 32.6925 ZY= 1.3933 XZ= 0.4710 YZ= 1.3838 ZZ= 27.0663 Eigenvalues: 26.1345 28.9734 34.4142 47 H Isotropic = 30.5598 Anisotropy = 9.9909 XX= 31.4743 YX= 4.7565 ZX= 0.1277 XY= 6.1785 YY= 31.4678 ZY= 2.3820 XZ= 0.2747 YZ= 1.5540 ZZ= 28.7374 Eigenvalues: 25.4900 28.9690 37.2204 48 H Isotropic = 30.6670 Anisotropy = 7.5917 XX= 26.2546 YX= 3.2218 ZX= -0.0384 XY= 3.2632 YY= 30.0596 ZY= -0.5246 XZ= 1.2802 YZ= 0.2026 ZZ= 35.6869 Eigenvalues: 24.3639 31.9090 35.7281 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 -- -89.02174 -24.77461 -24.76031 -19.19329 -14.46197 Alpha occ. eigenvalues -- -14.39849 -14.39302 -14.37798 -14.36198 -10.31024 Alpha occ. eigenvalues -- -10.30555 -10.30330 -10.30073 -10.27545 -10.27412 Alpha occ. eigenvalues -- -10.26724 -10.26364 -10.26294 -10.26273 -10.25476 Alpha occ. eigenvalues -- -10.25428 -10.24883 -10.24675 -10.24569 -10.24482 Alpha occ. eigenvalues -- -10.23931 -10.23805 -10.23614 -10.23542 -10.23095 Alpha occ. eigenvalues -- -10.21058 -8.03823 -5.98469 -5.98098 -5.97832 Alpha occ. eigenvalues -- -1.25860 -1.24779 -1.10588 -1.06079 -1.01288 Alpha occ. eigenvalues -- -0.93319 -0.92685 -0.90279 -0.90071 -0.86546 Alpha occ. eigenvalues -- -0.84916 -0.83934 -0.82223 -0.79842 -0.78812 Alpha occ. 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3.05151 Alpha virt. eigenvalues -- 3.06050 3.07085 3.08419 3.09188 3.13405 Alpha virt. eigenvalues -- 3.14996 3.17777 3.18585 3.19471 3.22068 Alpha virt. eigenvalues -- 3.23575 3.25468 3.26877 3.29775 3.33791 Alpha virt. eigenvalues -- 3.36285 3.36912 3.38875 3.40074 3.46154 Alpha virt. eigenvalues -- 3.47572 3.48462 3.49188 3.50324 3.51876 Alpha virt. eigenvalues -- 3.53082 3.58403 3.59732 3.78558 3.79535 Alpha virt. eigenvalues -- 3.83993 3.96304 4.04253 4.06519 4.07711 Alpha virt. eigenvalues -- 4.10739 4.12219 4.13657 4.16053 4.16731 Alpha virt. eigenvalues -- 4.19201 4.23716 4.26918 4.28037 4.31599 Alpha virt. eigenvalues -- 4.34912 4.39802 4.41315 4.43142 4.44780 Alpha virt. eigenvalues -- 4.46932 4.48400 4.53912 4.64504 4.65660 Alpha virt. eigenvalues -- 4.69652 4.76164 4.87729 4.91505 5.31686 Alpha virt. eigenvalues -- 5.77773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280634 -0.000063 0.000000 -0.000483 -0.000014 -0.000003 2 F -0.000063 9.101057 0.000000 0.000018 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-0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003330 0.000000 -0.000000 0.000117 -0.000000 -0.000004 21 C 0.000251 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000035 -0.000000 -0.000000 -0.000152 0.000000 0.000003 26 C -0.000239 -0.060921 0.003599 -0.051551 -0.004666 0.000012 27 C 0.000004 0.002915 -0.037871 -0.008484 0.000670 0.000064 28 C 0.000000 -0.000065 0.285736 0.000770 -0.000022 0.000002 29 C 0.000000 0.002934 -0.042966 -0.000008 0.000022 0.000000 30 C -0.000001 -0.042825 0.003312 -0.000059 0.000000 0.000001 31 C -0.000023 0.279562 0.000111 0.003071 -0.001363 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005418 -0.048453 33 H -0.000000 -0.000045 -0.000000 0.000025 -0.043482 0.003120 34 H 0.001098 0.000002 0.000000 0.283215 -0.000560 0.002374 35 H 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0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000064 -0.021255 -0.000000 0.000413 0.000788 -0.059764 5 N -0.076867 -0.000013 -0.000000 -0.116855 0.374174 0.246994 6 N -0.067677 -0.000032 -0.000000 0.466706 -0.107439 -0.053739 7 N 6.765006 0.000000 0.000000 0.452244 0.506979 0.006019 8 N 0.000000 6.975485 -0.000000 0.000001 -0.000004 -0.005842 9 N 0.000000 -0.000000 6.737644 -0.000000 -0.000000 0.000000 10 C 0.452244 0.000001 -0.000000 4.720855 -0.126367 0.008813 11 C 0.506979 -0.000004 -0.000000 -0.126367 4.718207 -0.038675 12 C 0.006019 -0.005842 0.000000 0.008813 -0.038675 5.085036 13 C 0.000035 -0.002554 0.000000 0.000358 -0.005130 0.332634 14 C -0.000000 -0.061720 0.000000 0.000006 0.000150 -0.071632 15 C 0.000000 -0.005225 -0.000000 -0.000000 -0.000001 0.005406 16 C -0.000000 0.399739 0.000000 0.000001 -0.000011 -0.007554 17 C 0.000000 -0.102834 -0.000000 0.000000 0.000000 -0.000095 18 C 0.000000 0.424922 -0.000000 -0.000000 -0.000000 -0.000011 19 C -0.000000 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13 C 0.241454 14 C -0.174798 15 C -0.376312 16 C 0.063602 17 C -0.397717 18 C 0.273028 19 C 0.279153 20 C 0.061170 21 C -0.153441 22 C -0.114630 23 C 0.043190 24 C -0.110680 25 C -0.141813 26 C -0.049029 27 C -0.180489 28 C 0.357091 29 C -0.184977 30 C -0.182101 31 C 0.328244 32 H 0.158884 33 H 0.180275 34 H 0.356531 35 H 0.168427 36 H 0.203783 37 H 0.157374 38 H 0.172377 39 H 0.172934 40 H 0.167758 41 H 0.180060 42 H 0.169351 43 H 0.171039 44 H 0.177310 45 H 0.181610 46 H 0.155308 47 H 0.148343 48 H 0.152414 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.338729 2 F -0.300828 3 F -0.301449 4 O -0.234436 5 N -0.284042 6 N -0.285242 7 N -0.514376 8 N -0.533112 9 N -0.526178 10 C 0.342917 11 C 0.453440 12 C 0.244463 13 C 0.241454 14 C -0.006371 15 C 0.079753 16 C 0.063602 17 C -0.193934 18 C 0.273028 19 C 0.279153 20 C 0.061170 21 C 0.003933 22 C 0.057747 23 C 0.043190 24 C 0.062254 25 C 0.025945 26 C -0.049029 27 C -0.000429 28 C 0.357091 29 C -0.015626 30 C -0.011062 31 C 0.328244 Electronic spatial extent (au): = 99731.8846 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6886 Y= 0.5846 Z= -2.7804 Tot= 11.0597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.2981 YY= -192.9523 ZZ= -223.6630 XY= -87.8447 XZ= -81.2890 YZ= -5.7757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6730 YY= 12.0189 ZZ= -18.6918 XY= -87.8447 XZ= -81.2890 YZ= -5.7757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.5100 YYY= -5008.2204 ZZZ= -3754.7994 XYY= -914.3536 XXY= -1654.4810 XXZ= -1192.1840 XZZ= -907.7072 YZZ= -1517.4502 YYZ= -1177.8700 XYZ= -511.9970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4104.7873 YYYY= -91568.1202 ZZZZ= -56448.2939 XXXY= -2107.1254 XXXZ= -2699.4269 YYYX= -10704.2816 YYYZ= -26652.9129 ZZZX= -11331.7515 ZZZY= -23305.4377 XXYY= -15865.4382 XXZZ= -10632.1603 YYZZ= -21210.8496 XXYZ= -8332.5463 YYXZ= -4566.0663 ZZXY= -4951.3269 N-N= 3.135021082655D+03 E-N=-1.047017815496D+04 KE= 1.781292758647D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD\6-31G(d,p)\C22H17F2N5O1S1\ JACOL\28-Feb-2024\0\\# apfd/6-31G(d,p) nmr=GIAO nosymm scrf(cpcm, solv ent=chloroform)\\gaussian input\\0,1\S,0,-2.995936,7.979336,6.700014\F ,0,-2.025396,10.793241,2.825096\F,0,2.451663,9.492844,0.04406\O,0,1.04 8677,8.394975,4.494279\N,0,1.086027,11.149278,5.102094\N,0,2.097042,10 .86211,5.947819\N,0,2.723938,12.460355,4.473064\N,0,-0.52807,7.361688, 6.474258\N,0,3.815126,4.275759,11.919164\C,0,3.05193,11.675309,5.53169 1\C,0,1.478433,12.09421,4.228377\C,0,-0.145745,10.401606,5.140512\C,0, -0.086174,9.166726,4.198457\C,0,-1.387629,8.317744,4.367629\C,0,-1.372 945,7.095182,3.4429\C,0,-1.517968,7.870663,5.795371\C,0,-2.201399,7.29 5545,8.057925\C,0,-0.887283,7.037199,7.762377\C,0,3.017751,4.747224,11 .215795\C,0,0.113349,6.455741,8.663744\C,0,-0.088985,6.423675,10.05163 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5,-13.8969276,-65.3104086,-60.4363704,-4.2940884\PG=C01 [X(C22H17F2N5O 1S1)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 32 minutes 30.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 23.1 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 12:57:11 2024.