Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_dmso_NMR.com Output=isavuconazole_2113413_PW6B95D3_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92183.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= 92185. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 4-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm NMR=GIAO scrf(cpcm, solvent=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 2.23335 5.34431 7.76208 F -0.1928 7.36449 1.40883 F 2.98863 10.10126 4.8498 O 2.75331 5.8997 5.08946 H 1.81023 5.70827 5.01722 N 4.8795 6.22323 1.53562 N 4.82276 8.23167 2.56576 N 4.70275 7.23042 3.46541 N 1.8992 7.71713 8.76676 N -0.12907 9.16866 15.92718 C 4.92975 7.57534 1.42889 C 4.727 6.04509 2.83238 C 4.43548 7.5146 4.85057 C 2.93941 7.29277 5.17222 C 2.05632 8.05733 4.14499 C 1.27653 7.3462 3.23406 C 0.55519 8.05694 2.29244 C 0.53858 9.4485 2.26819 C 1.34368 10.15666 3.14454 C 2.09387 9.4431 4.03554 C 2.58451 7.82148 6.49973 C 2.22949 7.10536 7.62068 C 1.79617 5.50295 9.37347 C 1.66017 6.84851 9.74919 C 1.27922 7.32397 11.08433 C 1.08466 6.43818 12.14707 C 0.72238 6.90853 13.39544 C 0.55062 8.28095 13.59427 C 0.74483 9.17577 12.53758 C 1.10654 8.69542 11.29414 C 0.1756 8.77078 14.88216 H 5.05537 8.08932 0.49045 H 4.63419 5.10836 3.35348 H 1.25825 6.26756 3.20215 H -0.14629 9.93417 1.57924 H 2.59201 8.89556 6.61891 H 1.64852 4.6288 9.98585 H 1.21786 5.37485 12.01201 H 0.57341 6.22111 14.21473 H 0.6112 10.23563 12.69637 H 1.25831 9.37661 10.47036 H 4.71346 8.54539 5.03383 H 5.02086 6.85112 5.48362 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233353 5.344308 7.762076 2 9 0 -0.192803 7.364493 1.408831 3 9 0 2.988634 10.101256 4.849799 4 8 0 2.753314 5.899695 5.089462 5 1 0 1.810226 5.708269 5.017225 6 7 0 4.879504 6.223228 1.535619 7 7 0 4.822755 8.231668 2.565758 8 7 0 4.702746 7.230422 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129071 9.168658 15.927183 11 6 0 4.929750 7.575340 1.428890 12 6 0 4.726995 6.045092 2.832376 13 6 0 4.435485 7.514597 4.850573 14 6 0 2.939406 7.292769 5.172215 15 6 0 2.056324 8.057331 4.144993 16 6 0 1.276532 7.346196 3.234060 17 6 0 0.555192 8.056939 2.292436 18 6 0 0.538580 9.448501 2.268190 19 6 0 1.343675 10.156658 3.144543 20 6 0 2.093874 9.443096 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796168 5.502946 9.373472 24 6 0 1.660169 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084665 6.438178 12.147074 27 6 0 0.722381 6.908533 13.395442 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744828 9.175773 12.537579 30 6 0 1.106539 8.695420 11.294141 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055365 8.089320 0.490447 33 1 0 4.634193 5.108357 3.353481 34 1 0 1.258249 6.267560 3.202146 35 1 0 -0.146289 9.934174 1.579243 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648516 4.628800 9.985848 38 1 0 1.217862 5.374846 12.012005 39 1 0 0.573405 6.221111 14.214729 40 1 0 0.611202 10.235630 12.696372 41 1 0 1.258314 9.376607 10.470361 42 1 0 4.713461 8.545389 5.033825 43 1 0 5.020861 6.851117 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094442 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801020 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669821 7 N 6.484101 5.219798 3.475083 4.011205 4.631691 8 N 5.302514 5.311675 3.618895 2.865076 3.618252 9 N 2.598337 7.657674 4.713121 4.189885 4.254701 10 N 9.320712 14.630161 11.545487 11.681201 11.608719 11 C 7.235835 5.126930 4.674484 4.576510 5.108183 12 C 5.568778 5.288829 4.852253 3.001832 3.659857 13 C 4.246927 5.769677 2.963812 2.344072 3.191015 14 C 3.316985 4.896829 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354481 2.456259 2.517825 16 C 5.042419 2.343233 3.623846 2.777727 2.479377 17 C 6.331789 1.348976 4.079335 4.160384 3.809965 18 C 7.063954 2.369917 3.618502 5.045656 4.812859 19 C 6.728436 3.629001 2.369991 4.887896 4.848997 20 C 5.541350 4.055749 1.377237 3.755169 3.872091 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984231 23 C 1.677168 8.417652 6.559729 4.407525 4.361106 24 C 2.557299 8.559284 6.029032 4.879372 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853564 8.384120 7.272155 7.203746 27 C 6.038597 12.030142 9.399862 8.609979 8.533379 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314103 8.061833 8.380999 8.349514 30 C 4.997514 10.058778 6.859169 7.001856 6.986982 31 C 8.165207 13.551527 10.503884 10.525427 10.457909 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025477 5.672011 5.465883 2.679095 3.332076 34 H 4.753544 2.554367 4.517324 2.435674 1.977877 35 H 8.059590 2.575745 4.533453 6.083285 5.788432 36 H 3.747909 6.102808 2.177334 3.367554 3.651764 37 H 2.408142 9.189107 7.623824 5.177871 5.087103 38 H 4.369674 10.880072 8.761951 7.110181 7.027732 39 H 6.720189 12.879651 10.420690 9.387535 9.294451 40 H 7.134682 11.674692 8.199936 9.014103 8.994663 41 H 4.954285 9.394981 5.925356 6.578603 6.595302 42 H 4.882746 6.213415 2.330154 3.293170 4.059347 43 H 3.902827 6.636996 3.885238 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183983 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280273 13.505516 7.582376 0.000000 11 C 1.357248 1.317074 2.077960 7.940323 15.437967 12 C 1.317790 2.204851 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439047 4.670151 12.093898 14 C 4.258254 3.349948 2.454880 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138498 3.715695 3.435967 5.579973 12.900095 17 C 4.757619 4.279875 4.388759 6.621081 13.697097 18 C 5.457350 4.463562 4.867596 6.861512 13.678164 19 C 5.528345 4.018031 4.466450 6.153798 12.905077 20 C 4.937298 3.327855 3.468024 5.039967 12.100739 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837246 1.340469 8.877946 23 C 8.453266 7.934174 6.807169 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270737 8.353272 2.431060 5.370234 26 C 11.271645 10.439901 9.438720 3.704821 4.818496 27 C 12.585973 11.655291 10.702917 4.843904 3.498978 28 C 12.976311 11.827161 10.997165 5.043950 2.586979 29 C 12.118424 10.814714 10.087306 4.204671 3.500452 30 C 10.750616 9.497894 8.738875 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045380 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247529 5.344449 5.863535 7.794851 14.368357 36 H 6.181735 4.673867 4.143966 2.545963 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685674 38 H 11.130231 10.506582 9.414449 4.059819 5.615680 39 H 13.390382 12.561761 11.559325 5.803116 3.480518 40 H 12.604768 11.152685 10.534830 4.841858 3.482036 41 H 10.143295 8.746363 8.095650 2.463094 5.634269 42 H 4.202077 2.490325 2.046748 4.747726 11.937497 43 H 4.000112 3.234046 2.078032 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709436 3.552528 2.554300 1.394126 17 C 4.484909 4.662939 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333786 4.410251 3.854824 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390588 21 C 5.592328 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503599 3.564747 2.556191 3.607862 23 C 8.788091 7.188157 5.609755 4.707549 5.824908 24 C 8.969160 7.608759 5.669436 4.773103 5.746757 25 C 10.325552 9.034233 6.989852 6.140868 7.021115 26 C 11.443657 10.009230 8.100963 7.267671 8.221866 27 C 12.702163 11.329644 9.336447 8.525509 9.416472 28 C 12.948793 11.758386 9.598530 8.809875 9.571106 29 C 11.978227 10.947593 8.687377 7.912677 8.567755 30 C 10.639300 9.577756 7.348183 6.542538 7.240136 31 C 14.318570 13.165934 10.970749 10.203241 10.923958 32 H 1.077325 3.125912 4.441312 5.199108 4.727682 33 H 3.142835 1.075935 2.840908 3.309343 3.996041 34 H 4.281897 3.495486 3.790414 2.785411 2.174664 35 H 5.599364 6.359575 6.127692 5.422913 3.867443 36 H 5.843316 5.198189 2.903873 2.186903 2.666431 37 H 9.626532 7.915496 6.516600 5.651034 6.785036 38 H 11.429025 9.850321 8.137428 7.309232 8.353958 39 H 13.575322 12.117807 10.211571 9.408160 10.342646 40 H 12.356502 11.480365 9.142523 8.407967 8.942005 41 H 9.923316 9.026049 6.718892 5.936228 6.510575 42 H 3.739429 3.331373 1.083229 2.176116 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382803 0.000000 18 C 2.428408 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389019 2.706917 2.354253 1.365962 0.000000 21 C 3.549832 4.677063 4.973831 4.272007 2.990417 22 C 4.495397 5.665598 6.082654 5.489165 4.282131 23 C 6.431172 7.629153 8.223987 7.788539 6.641302 24 C 6.545364 7.634426 7.998956 7.393605 6.290131 25 C 7.850298 8.852050 9.098705 8.430209 7.405382 26 C 8.961201 10.000731 10.341789 9.743703 8.708901 27 C 10.185888 11.163491 11.414944 10.771131 9.793503 28 C 10.427597 11.304060 11.386111 10.646319 9.752002 29 C 9.496606 10.307798 10.275080 9.463080 8.612548 30 C 8.173996 9.041147 9.075103 8.282958 7.363496 31 C 11.786419 12.615655 12.637375 11.876729 11.035436 32 H 4.728554 4.847656 5.040743 5.009467 4.813611 33 H 4.036839 5.143754 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287610 8.493296 9.166445 8.800772 7.666936 38 H 8.996776 10.104592 10.582912 10.075388 8.996776 39 H 11.060529 12.062822 12.374856 11.774161 10.784657 40 H 9.915989 10.629756 10.458099 9.580198 8.822492 41 H 7.515780 8.313505 8.234002 7.367725 6.489180 42 H 4.060751 5.004498 5.088613 4.185813 2.943583 43 H 4.396089 5.619593 6.097229 5.469877 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775640 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012269 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765395 2.413278 28 C 7.394620 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788990 2.470722 1.398111 31 C 8.773206 7.727942 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809171 9.939381 11.272769 33 H 4.632610 5.289579 6.667112 7.264849 8.713826 34 H 3.879135 4.600944 6.241735 6.585046 7.952685 35 H 6.010988 7.081350 9.173817 8.918109 9.959510 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077468 2.232318 2.933765 38 H 6.183762 4.827189 2.704201 2.736356 2.159499 39 H 8.131847 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179002 5.902890 4.610728 3.394511 41 H 4.465776 3.771261 4.061736 2.659486 2.142594 42 H 2.684277 3.864669 6.049760 5.868276 7.063600 43 H 2.812449 3.524695 5.229455 5.430413 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382355 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786110 2.424213 1.398222 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428010 2.446446 3.707586 32 H 12.424560 13.664110 13.857840 12.841125 11.518697 33 H 9.575743 10.926293 11.472348 10.771197 9.400290 34 H 8.948239 10.227477 10.608998 9.791405 8.449728 35 H 11.198941 12.228313 12.148243 11.020635 9.873365 36 H 6.234690 7.305144 7.293880 6.206546 4.909627 37 H 2.874487 4.204788 5.250175 5.291781 4.306131 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140958 1.079803 2.151379 3.401800 3.864747 40 H 3.866075 3.401563 2.151897 1.079985 2.140994 41 H 3.387608 3.864546 3.385281 2.139484 1.079660 42 H 8.258741 9.408754 9.522629 8.511977 7.226614 43 H 7.750216 9.004290 9.370714 8.570116 7.244693 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572625 0.000000 35 H 13.357569 5.625493 7.020644 4.248600 0.000000 36 H 8.610218 6.654038 5.401522 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101452 38 H 4.566884 12.443516 9.311948 8.855065 11.466948 39 H 2.665427 14.557956 11.648817 11.033955 13.189401 40 H 2.667061 13.165935 11.391356 10.310411 11.146983 41 H 4.582932 10.755156 8.959046 7.905259 9.018635 42 H 10.845860 4.578993 3.826621 4.525709 6.122094 43 H 10.746827 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201672 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531073 6.313438 4.946071 4.292225 0.000000 41 H 4.104121 4.788390 4.288635 4.944345 2.472205 42 H 2.671269 7.018268 8.424165 10.335924 8.854381 43 H 3.371640 6.048265 7.698185 9.818815 9.106255 41 42 43 41 H 0.000000 42 H 6.494989 0.000000 43 H 6.738137 1.779709 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): 0.3356115 0.0584201 0.0556193 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 2822.0429548684 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 = 2822.0077638384 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2426 2203. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01009 SCF Done: E(RPW6B95D3) = -1756.80634960 A.U. after 20 cycles NFock= 20 Conv=0.64D-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 0.41438829D-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= 3.08D+01 4.47D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 9.12D-01 3.73D-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 6.85D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 2.32D-06 5.98D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 2.34D-08 5.30D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 2.08D-10 2.84D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 1.18D-12 2.35D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 177.0635 Anisotropy = 389.4837 XX= 402.2177 YX= -32.0784 ZX= 121.2431 XY= 21.2078 YY= 58.4418 ZY= -62.7462 XZ= 100.9688 YZ= -14.8048 ZZ= 70.5309 Eigenvalues: 10.2338 84.2373 436.7193 2 F Isotropic = 300.7332 Anisotropy = 66.3895 XX= 338.6503 YX= 5.1676 ZX= -7.1098 XY= 9.0568 YY= 253.9222 ZY= 19.9679 XZ= -21.7978 YZ= 40.8543 ZZ= 309.6273 Eigenvalues: 238.9905 318.2163 344.9929 3 F Isotropic = 294.7152 Anisotropy = 103.8262 XX= 318.1758 YX= -28.7637 ZX= -29.1027 XY= 22.6726 YY= 268.4250 ZY= 25.9101 XZ= -56.5705 YZ= 68.4896 ZZ= 297.5447 Eigenvalues: 226.8863 293.3266 363.9326 4 O Isotropic = 265.5446 Anisotropy = 77.7890 XX= 309.4668 YX= 20.6814 ZX= 21.3024 XY= 2.7220 YY= 237.7329 ZY= -12.4888 XZ= 23.2284 YZ= -16.0695 ZZ= 249.4341 Eigenvalues: 222.2763 256.9535 317.4040 5 H Isotropic = 29.5765 Anisotropy = 14.5035 XX= 35.5574 YX= 7.7970 ZX= 2.2483 XY= 4.5242 YY= 27.7514 ZY= -1.2198 XZ= 3.7164 YZ= -1.3323 ZZ= 25.4206 Eigenvalues: 22.1835 27.3004 39.2454 6 N Isotropic = 3.3939 Anisotropy = 348.4111 XX= 231.3583 YX= -15.1743 ZX= 36.4070 XY= -12.9283 YY= -120.4694 ZY= 34.6176 XZ= 37.7755 YZ= 61.3362 ZZ= -100.7071 Eigenvalues: -162.5929 -62.8933 235.6680 7 N Isotropic = -38.2372 Anisotropy = 302.6554 XX= 157.7410 YX= -9.8284 ZX= 50.9482 XY= -18.3380 YY= -111.8217 ZY= 87.8113 XZ= 35.2873 YZ= 66.5030 ZZ= -160.6310 Eigenvalues: -222.0589 -56.1858 163.5330 8 N Isotropic = 48.1636 Anisotropy = 141.7687 XX= 139.0675 YX= -1.7740 ZX= 25.6108 XY= -2.6845 YY= 63.9325 ZY= -1.2570 XZ= 27.3628 YZ= -11.8102 ZZ= -58.5091 Eigenvalues: -62.3016 64.1164 142.6761 9 N Isotropic = -106.8946 Anisotropy = 495.4515 XX= 177.6269 YX= 2.0747 ZX= 170.8218 XY= 1.3246 YY= -82.7891 ZY= 25.7001 XZ= 169.5914 YZ= 48.1219 ZZ= -415.5218 Eigenvalues: -464.1485 -79.9418 223.4063 10 N Isotropic = -10.0327 Anisotropy = 378.2845 XX= -120.1758 YX= -34.7239 ZX= -92.3166 XY= -34.9003 YY= -82.0523 ZY= 113.2613 XZ= -92.2704 YZ= 113.3480 ZZ= 172.1299 Eigenvalues: -147.0339 -125.2213 242.1570 11 C Isotropic = 48.0345 Anisotropy = 113.8712 XX= 122.6759 YX= -7.5258 ZX= 10.2760 XY= -7.9438 YY= 19.1121 ZY= 37.9184 XZ= 12.9367 YZ= 42.7200 ZZ= 2.3155 Eigenvalues: -31.7196 51.8745 123.9486 12 C Isotropic = 52.8705 Anisotropy = 116.0215 XX= 127.8803 YX= -9.7487 ZX= 18.4268 XY= -6.8091 YY= -14.1282 ZY= 11.1843 XZ= 8.4140 YZ= 22.0126 ZZ= 44.8593 Eigenvalues: -19.3728 47.7661 130.2181 13 C Isotropic = 138.4486 Anisotropy = 29.9433 XX= 141.8526 YX= 0.3386 ZX= -14.9426 XY= 1.5164 YY= 125.5502 ZY= 5.0547 XZ= -10.4960 YZ= 5.9369 ZZ= 147.9429 Eigenvalues: 123.1734 133.7615 158.4108 14 C Isotropic = 105.0409 Anisotropy = 13.3533 XX= 103.5800 YX= -0.3722 ZX= 2.8042 XY= -8.2345 YY= 105.5197 ZY= 0.9590 XZ= 8.8990 YZ= 14.9704 ZZ= 106.0229 Eigenvalues: 92.9462 108.2333 113.9431 15 C Isotropic = 81.9590 Anisotropy = 113.7059 XX= 104.6015 YX= 32.4490 ZX= -58.7508 XY= 25.2557 YY= 55.8824 ZY= 24.5956 XZ= -61.6902 YZ= 2.9259 ZZ= 85.3932 Eigenvalues: 13.3833 74.7309 157.7630 16 C Isotropic = 90.7217 Anisotropy = 130.1289 XX= 142.0232 YX= -26.4991 ZX= -45.9105 XY= -7.8062 YY= 17.7960 ZY= -4.9112 XZ= -48.9772 YZ= -9.5372 ZZ= 112.3457 Eigenvalues: 13.2629 81.4278 177.4743 17 C Isotropic = 36.8986 Anisotropy = 79.7052 XX= 53.3162 YX= -25.1240 ZX= -44.0377 XY= -39.5797 YY= 21.4098 ZY= -44.2901 XZ= -45.0237 YZ= -31.0317 ZZ= 35.9699 Eigenvalues: -40.5174 61.1778 90.0355 18 C Isotropic = 71.4892 Anisotropy = 126.7331 XX= 87.8548 YX= 33.3908 ZX= -72.3469 XY= 25.2719 YY= 35.8958 ZY= 18.1140 XZ= -59.3732 YZ= 12.4682 ZZ= 90.7170 Eigenvalues: -2.8511 61.3407 155.9779 19 C Isotropic = -26.6170 Anisotropy = 249.7042 XX= -34.3480 YX= -10.5918 ZX= -169.4603 XY= 12.7680 YY= -1.7710 ZY= 4.8785 XZ= -188.1808 YZ= 0.8234 ZZ= -43.7320 Eigenvalues: -217.9584 -1.7451 139.8524 20 C Isotropic = 39.4759 Anisotropy = 61.8955 XX= 56.2555 YX= -40.2517 ZX= -24.6441 XY= -39.9503 YY= 5.3707 ZY= -30.2271 XZ= -22.9804 YZ= -42.2788 ZZ= 56.8016 Eigenvalues: -36.6971 74.3853 80.7396 21 C Isotropic = 21.6854 Anisotropy = 184.8536 XX= 124.1101 YX= -0.6636 ZX= 57.4996 XY= -12.5852 YY= -61.4344 ZY= 10.9889 XZ= 51.3196 YZ= 8.2907 ZZ= 2.3806 Eigenvalues: -64.2868 -15.5781 144.9212 22 C Isotropic = 31.6275 Anisotropy = 100.1189 XX= 90.5620 YX= -0.3599 ZX= 27.0506 XY= 6.2593 YY= -8.9524 ZY= -19.4696 XZ= 24.4882 YZ= -6.1519 ZZ= 13.2729 Eigenvalues: -16.7140 13.2230 98.3734 23 C Isotropic = 45.7437 Anisotropy = 161.6484 XX= 143.8524 YX= -26.0310 ZX= 35.0933 XY= -6.7983 YY= -47.5949 ZY= 40.5216 XZ= 29.7210 YZ= 18.4590 ZZ= 40.9735 Eigenvalues: -59.7080 43.4298 153.5093 24 C Isotropic = 33.2753 Anisotropy = 113.6399 XX= 99.6492 YX= 5.6791 ZX= 33.5116 XY= -0.5962 YY= 14.1699 ZY= 12.5423 XZ= 34.2885 YZ= -16.0009 ZZ= -13.9933 Eigenvalues: -23.4833 14.2740 109.0352 25 C Isotropic = 61.7078 Anisotropy = 174.6076 XX= 163.9405 YX= 18.3897 ZX= 49.0487 XY= 17.4014 YY= 30.3189 ZY= -18.7657 XZ= 49.3062 YZ= -14.2334 ZZ= -9.1358 Eigenvalues: -29.2987 36.3093 178.1129 26 C Isotropic = 68.7826 Anisotropy = 173.2780 XX= 174.5114 YX= 20.6366 ZX= 30.6079 XY= 19.5231 YY= -23.3001 ZY= -1.2498 XZ= 33.4377 YZ= -2.6239 ZZ= 55.1365 Eigenvalues: -25.6647 47.7112 184.3012 27 C Isotropic = 61.8782 Anisotropy = 180.5861 XX= 171.0316 YX= 3.1932 ZX= 42.5034 XY= 6.4869 YY= 10.4343 ZY= 34.4454 XZ= 41.6591 YZ= 47.3309 ZZ= 4.1687 Eigenvalues: -37.5767 40.9424 182.2690 28 C Isotropic = 81.3806 Anisotropy = 140.3102 XX= 162.0417 YX= 15.7085 ZX= 44.5745 XY= 15.9312 YY= 71.0408 ZY= -26.5944 XZ= 44.7029 YZ= -27.4919 ZZ= 11.0593 Eigenvalues: -12.1976 81.4186 174.9207 29 C Isotropic = 61.6511 Anisotropy = 181.4293 XX= 171.6791 YX= 22.6329 ZX= 34.6315 XY= 19.3153 YY= -34.3152 ZY= -0.9530 XZ= 36.0819 YZ= -14.1920 ZZ= 47.5895 Eigenvalues: -37.9643 40.3137 182.6040 30 C Isotropic = 68.1193 Anisotropy = 177.8097 XX= 175.6690 YX= 7.8947 ZX= 40.1637 XY= 6.3153 YY= 9.0526 ZY= 36.4794 XZ= 39.3768 YZ= 38.5509 ZZ= 19.6364 Eigenvalues: -25.8489 43.5478 186.6591 31 C Isotropic = 79.8148 Anisotropy = 317.5913 XX= -10.9816 YX= -29.1517 ZX= -77.1588 XY= -29.1689 YY= 17.7678 ZY= 95.7257 XZ= -77.0071 YZ= 95.6527 ZZ= 232.6580 Eigenvalues: -33.4349 -18.6631 291.5423 32 H Isotropic = 24.2463 Anisotropy = 4.4528 XX= 22.3829 YX= -0.0272 ZX= -2.1605 XY= -0.0360 YY= 24.2621 ZY= 0.5958 XZ= -2.1389 YZ= 0.7703 ZZ= 26.0938 Eigenvalues: 21.3755 24.1486 27.2148 33 H Isotropic = 23.1278 Anisotropy = 7.6065 XX= 21.0750 YX= -2.9357 ZX= -2.1643 XY= -1.8183 YY= 24.7851 ZY= 3.1382 XZ= -2.3388 YZ= 1.8051 ZZ= 23.5232 Eigenvalues: 19.5429 21.6416 28.1987 34 H Isotropic = 25.7500 Anisotropy = 9.1201 XX= 26.8107 YX= -0.1324 ZX= 4.3051 XY= 0.0048 YY= 23.1020 ZY= -0.9423 XZ= 5.0834 YZ= -0.8293 ZZ= 27.3375 Eigenvalues: 22.0556 23.3644 31.8301 35 H Isotropic = 23.9539 Anisotropy = 5.1776 XX= 22.1742 YX= -1.1132 ZX= 1.6567 XY= 0.6778 YY= 27.3714 ZY= 0.8299 XZ= 1.2705 YZ= -1.3946 ZZ= 22.3161 Eigenvalues: 20.7796 23.6764 27.4056 36 H Isotropic = 22.4570 Anisotropy = 13.3425 XX= 17.5289 YX= 0.0421 ZX= -4.5743 XY= 0.1725 YY= 19.2451 ZY= -1.8462 XZ= -1.6644 YZ= 0.3207 ZZ= 30.5969 Eigenvalues: 16.8208 19.1982 31.3519 37 H Isotropic = 22.4605 Anisotropy = 9.7734 XX= 18.3066 YX= -1.3373 ZX= -1.9359 XY= -0.7001 YY= 20.9327 ZY= 1.8930 XZ= -2.5599 YZ= 1.0618 ZZ= 28.1422 Eigenvalues: 17.6635 20.7419 28.9761 38 H Isotropic = 23.4232 Anisotropy = 8.7708 XX= 18.4737 YX= -0.3334 ZX= -2.4576 XY= -0.2842 YY= 23.1262 ZY= 0.0396 XZ= -2.6361 YZ= -0.1833 ZZ= 28.6696 Eigenvalues: 17.8539 23.1453 29.2704 39 H Isotropic = 23.6537 Anisotropy = 6.5808 XX= 20.1318 YX= -1.1811 ZX= -1.4636 XY= -0.9669 YY= 26.2853 ZY= 1.7496 XZ= -1.4209 YZ= 2.4220 ZZ= 24.5439 Eigenvalues: 19.6687 23.2514 28.0409 40 H Isotropic = 23.6584 Anisotropy = 7.0434 XX= 20.0630 YX= 0.0571 ZX= -2.0755 XY= -0.0729 YY= 23.2957 ZY= -0.7969 XZ= -1.8541 YZ= -1.5520 ZZ= 27.6166 Eigenvalues: 19.5596 23.0617 28.3540 41 H Isotropic = 22.8892 Anisotropy = 8.7437 XX= 17.4234 YX= -1.3723 ZX= -3.1258 XY= -1.3162 YY= 25.0954 ZY= 2.7556 XZ= -2.4670 YZ= 1.6781 ZZ= 26.1487 Eigenvalues: 16.5482 23.4011 28.7183 42 H Isotropic = 26.4717 Anisotropy = 6.0296 XX= 25.4095 YX= 2.1760 ZX= 0.1521 XY= 1.4051 YY= 29.2934 ZY= 1.1359 XZ= -0.3672 YZ= 2.5603 ZZ= 24.7122 Eigenvalues: 23.6826 25.2410 30.4914 43 H Isotropic = 27.2198 Anisotropy = 5.4216 XX= 28.1931 YX= -2.1802 ZX= 1.6312 XY= -1.1182 YY= 24.7733 ZY= -1.1137 XZ= 1.5665 YZ= -1.7488 ZZ= 28.6929 Eigenvalues: 23.9710 26.8541 30.8342 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 -- -89.33819 -24.89375 -24.88837 -19.36038 -14.57530 Alpha occ. eigenvalues -- -14.52103 -14.50900 -14.49254 -14.47610 -10.42125 Alpha occ. eigenvalues -- -10.41132 -10.39197 -10.39056 -10.39038 -10.38127 Alpha occ. eigenvalues -- -10.38064 -10.37716 -10.37206 -10.36701 -10.36273 Alpha occ. eigenvalues -- -10.35698 -10.35405 -10.34369 -10.34307 -10.34226 Alpha occ. eigenvalues -- -10.33923 -10.33465 -10.32120 -10.31067 -10.27988 Alpha occ. eigenvalues -- -8.12439 -6.06079 -6.05727 -6.05567 -1.25345 Alpha occ. eigenvalues -- -1.24133 -1.12046 -1.10561 -1.03613 -0.94810 Alpha occ. eigenvalues -- -0.94188 -0.91671 -0.89533 -0.87836 -0.86960 Alpha occ. eigenvalues -- -0.86553 -0.83395 -0.80082 -0.79969 -0.77056 Alpha occ. eigenvalues -- -0.76014 -0.74570 -0.69540 -0.68584 -0.65876 Alpha occ. eigenvalues -- -0.65540 -0.63896 -0.62937 -0.62618 -0.61610 Alpha occ. eigenvalues -- -0.60309 -0.58997 -0.57251 -0.56840 -0.55218 Alpha occ. eigenvalues -- -0.54325 -0.53712 -0.52475 -0.51535 -0.51380 Alpha occ. eigenvalues -- -0.49869 -0.49033 -0.48355 -0.47953 -0.47632 Alpha occ. eigenvalues -- -0.47611 -0.46274 -0.46085 -0.45524 -0.45189 Alpha occ. eigenvalues -- -0.44498 -0.44101 -0.43617 -0.43160 -0.42911 Alpha occ. eigenvalues -- -0.42541 -0.40714 -0.40399 -0.39216 -0.39069 Alpha occ. eigenvalues -- -0.38893 -0.38337 -0.37432 -0.36350 -0.35894 Alpha occ. eigenvalues -- -0.35366 -0.34313 -0.34156 -0.33181 -0.32950 Alpha occ. eigenvalues -- -0.31037 -0.30323 -0.29367 -0.28592 -0.27303 Alpha occ. eigenvalues -- -0.26600 -0.24461 -0.19452 Alpha virt. eigenvalues -- -0.15309 -0.06955 -0.01961 -0.00953 0.00739 Alpha virt. eigenvalues -- 0.01286 0.01613 0.02294 0.03777 0.04132 Alpha virt. eigenvalues -- 0.05996 0.07232 0.09161 0.10753 0.10998 Alpha virt. eigenvalues -- 0.11597 0.12558 0.13509 0.14494 0.14869 Alpha virt. eigenvalues -- 0.15653 0.15980 0.16503 0.17454 0.17672 Alpha virt. eigenvalues -- 0.18259 0.18384 0.18460 0.19048 0.20015 Alpha virt. eigenvalues -- 0.20558 0.21295 0.21450 0.22769 0.22988 Alpha virt. eigenvalues -- 0.23759 0.24900 0.25424 0.26520 0.27816 Alpha virt. eigenvalues -- 0.28150 0.29439 0.30199 0.30848 0.31312 Alpha virt. eigenvalues -- 0.32952 0.33329 0.35178 0.35332 0.35911 Alpha virt. eigenvalues -- 0.36914 0.37975 0.39306 0.40608 0.40919 Alpha virt. eigenvalues -- 0.42131 0.43981 0.45296 0.45778 0.47158 Alpha virt. eigenvalues -- 0.48016 0.49060 0.49717 0.49945 0.50613 Alpha virt. eigenvalues -- 0.50835 0.52032 0.52645 0.53624 0.53682 Alpha virt. eigenvalues -- 0.54054 0.54724 0.55434 0.55627 0.56214 Alpha virt. eigenvalues -- 0.56462 0.56937 0.57492 0.58301 0.58408 Alpha virt. eigenvalues -- 0.59122 0.59773 0.60103 0.60302 0.60664 Alpha virt. eigenvalues -- 0.61469 0.62083 0.62549 0.62826 0.63092 Alpha virt. eigenvalues -- 0.64404 0.64762 0.65388 0.66278 0.66722 Alpha virt. eigenvalues -- 0.66908 0.67446 0.67639 0.68052 0.69012 Alpha virt. eigenvalues -- 0.70718 0.70881 0.71512 0.71830 0.72856 Alpha virt. eigenvalues -- 0.73056 0.73265 0.74097 0.75139 0.76339 Alpha virt. eigenvalues -- 0.76738 0.77283 0.77795 0.77976 0.78911 Alpha virt. eigenvalues -- 0.79261 0.79602 0.80102 0.80584 0.80957 Alpha virt. eigenvalues -- 0.82524 0.82763 0.83637 0.83902 0.84305 Alpha virt. eigenvalues -- 0.84571 0.85214 0.86182 0.86796 0.87012 Alpha virt. eigenvalues -- 0.87305 0.88077 0.88734 0.88987 0.89413 Alpha virt. eigenvalues -- 0.90364 0.90588 0.90980 0.92185 0.92973 Alpha virt. eigenvalues -- 0.93361 0.94334 0.94769 0.95521 0.96899 Alpha virt. eigenvalues -- 0.98423 0.99143 0.99557 1.00549 1.01784 Alpha virt. eigenvalues -- 1.02100 1.03178 1.04644 1.05760 1.06728 Alpha virt. eigenvalues -- 1.08084 1.10532 1.11409 1.12090 1.13630 Alpha virt. eigenvalues -- 1.14215 1.15766 1.16933 1.17053 1.18496 Alpha virt. eigenvalues -- 1.19813 1.21633 1.21862 1.23076 1.23508 Alpha virt. eigenvalues -- 1.24289 1.24937 1.25518 1.25858 1.27696 Alpha virt. eigenvalues -- 1.28300 1.30111 1.30430 1.30897 1.31379 Alpha virt. eigenvalues -- 1.32167 1.33525 1.35431 1.35798 1.35970 Alpha virt. eigenvalues -- 1.36689 1.37182 1.37489 1.37840 1.38793 Alpha virt. eigenvalues -- 1.39367 1.40594 1.41808 1.42542 1.43385 Alpha virt. eigenvalues -- 1.44126 1.44694 1.46171 1.47283 1.47661 Alpha virt. eigenvalues -- 1.48036 1.49399 1.50182 1.50399 1.50935 Alpha virt. eigenvalues -- 1.51817 1.52879 1.53991 1.54252 1.56626 Alpha virt. eigenvalues -- 1.58247 1.59302 1.61981 1.63391 1.63874 Alpha virt. eigenvalues -- 1.66725 1.67175 1.68715 1.70445 1.71990 Alpha virt. eigenvalues -- 1.73369 1.74620 1.76026 1.76353 1.77245 Alpha virt. eigenvalues -- 1.78077 1.78472 1.79205 1.79813 1.80920 Alpha virt. eigenvalues -- 1.82141 1.82306 1.83434 1.84454 1.85096 Alpha virt. eigenvalues -- 1.85609 1.87746 1.88481 1.88772 1.89247 Alpha virt. eigenvalues -- 1.90150 1.91214 1.91629 1.92125 1.92291 Alpha virt. eigenvalues -- 1.92894 1.93161 1.95391 1.95748 1.96021 Alpha virt. eigenvalues -- 1.96486 1.96872 1.97290 1.98587 1.99753 Alpha virt. eigenvalues -- 2.00032 2.00946 2.02098 2.03055 2.03545 Alpha virt. eigenvalues -- 2.04524 2.05679 2.05934 2.06878 2.07377 Alpha virt. eigenvalues -- 2.08208 2.09525 2.10500 2.11183 2.11281 Alpha virt. eigenvalues -- 2.12604 2.13469 2.15044 2.16484 2.17012 Alpha virt. eigenvalues -- 2.19113 2.20021 2.21769 2.22979 2.24286 Alpha virt. eigenvalues -- 2.24861 2.25123 2.26252 2.27227 2.27454 Alpha virt. eigenvalues -- 2.28072 2.29847 2.30209 2.30576 2.31339 Alpha virt. eigenvalues -- 2.32005 2.32666 2.34485 2.35688 2.36927 Alpha virt. eigenvalues -- 2.37389 2.38797 2.39165 2.39727 2.40100 Alpha virt. eigenvalues -- 2.42345 2.43125 2.43493 2.43865 2.44787 Alpha virt. eigenvalues -- 2.46609 2.47084 2.48136 2.48781 2.49257 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-0.000022 0.000000 0.485996 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 -0.006120 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006253 -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 -0.000085 -0.000000 -0.000000 0.000600 43 H -0.000000 0.000005 0.001121 -0.000007 -0.000000 0.000043 37 38 39 40 41 42 1 S -0.027355 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 0.012894 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 0.004488 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028972 9 N 0.004002 0.000025 0.000001 -0.000003 0.015592 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 0.000000 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004193 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371225 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027725 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007254 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 0.001858 21 C -0.000088 0.000000 0.000000 -0.000000 -0.000041 -0.000862 22 C 0.002502 -0.000002 -0.000000 0.000000 -0.000261 0.000162 23 C 0.360278 0.004478 0.000006 0.000001 0.000571 0.000000 24 C -0.005846 -0.011539 -0.000186 -0.000181 -0.012567 0.000000 25 C -0.005665 -0.036274 0.002942 0.003121 -0.040269 0.000000 26 C 0.002469 0.372533 -0.027395 0.000501 0.004599 0.000000 27 C 0.000103 -0.029173 0.378876 0.004109 0.000458 -0.000000 28 C 0.000001 0.003576 -0.039620 -0.040507 0.003760 0.000000 29 C 0.000002 0.000529 0.004021 0.379511 -0.032777 -0.000000 30 C -0.000182 0.004457 0.000574 -0.027796 0.376975 -0.000000 31 C 0.000000 -0.000216 -0.006120 -0.006253 -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 -0.000085 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 0.000600 37 H 0.449368 0.002473 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002473 0.548755 -0.004678 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004678 0.534618 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536365 -0.004623 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004623 0.536455 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506348 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017264 43 1 S 0.001005 2 F -0.000000 3 F 0.000175 4 O -0.001752 5 H -0.000289 6 N 0.000088 7 N 0.002618 8 N -0.035283 9 N -0.000020 10 N 0.000000 11 C -0.000228 12 C -0.000757 13 C 0.383567 14 C -0.038056 15 C 0.006038 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000006 21 C -0.002360 22 C 0.001069 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 0.000043 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017264 43 H 0.517795 Mulliken charges: 1 1 S 0.449139 2 F -0.315544 3 F -0.328445 4 O -0.564363 5 H 0.350429 6 N -0.514924 7 N -0.285346 8 N -0.297051 9 N -0.485246 10 N -0.513422 11 C 0.205811 12 C 0.299536 13 C -0.031616 14 C 0.141339 15 C 0.007089 16 C -0.209110 17 C 0.334566 18 C -0.218601 19 C -0.210944 20 C 0.270240 21 C -0.031738 22 C 0.049435 23 C -0.306548 24 C 0.282721 25 C 0.062991 26 C -0.125967 27 C -0.089223 28 C 0.050934 29 C -0.082298 30 C -0.111102 31 C 0.265533 32 H 0.144659 33 H 0.170714 34 H 0.134196 35 H 0.114384 36 H 0.200368 37 H 0.217948 38 H 0.145138 39 H 0.156535 40 H 0.155336 41 H 0.152278 42 H 0.177696 43 H 0.182471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449139 2 F -0.315544 3 F -0.328445 4 O -0.213935 6 N -0.514924 7 N -0.285346 8 N -0.297051 9 N -0.485246 10 N -0.513422 11 C 0.350470 12 C 0.470250 13 C 0.328551 14 C 0.141339 15 C 0.007089 16 C -0.074914 17 C 0.334566 18 C -0.104217 19 C -0.210944 20 C 0.270240 21 C 0.168630 22 C 0.049435 23 C -0.088600 24 C 0.282721 25 C 0.062991 26 C 0.019171 27 C 0.067312 28 C 0.050934 29 C 0.073039 30 C 0.041176 31 C 0.265533 Electronic spatial extent (au): = 101786.0297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9742 Y= -11.5281 Z= 9.5608 Tot= 15.0085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.7846 YY= -349.6685 ZZ= -142.0653 XY= -8.7463 XZ= 46.5735 YZ= -22.7872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.7215 YY= -126.1623 ZZ= 81.4408 XY= -8.7463 XZ= 46.5735 YZ= -22.7872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6257 YYY= -6069.7081 ZZZ= -4721.0336 XYY= -569.1897 XXY= -1385.5700 XXZ= -1123.2556 XZZ= 150.7712 YZZ= -2071.2286 YYZ= -2007.4461 XYZ= 237.4247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7469.1522 YYYY= -85693.0554 ZZZZ= -105412.9877 XXXY= -8293.0940 XXXZ= -5338.8362 YYYX= -10878.3989 YYYZ= -38253.4642 ZZZX= -66.4729 ZZZY= -48846.2796 XXYY= -12381.8801 XXZZ= -12162.1855 YYZZ= -34187.5768 XXYZ= -8860.8486 YYXZ= -783.7142 ZZXY= 544.7538 N-N= 2.822007763838D+03 E-N=-9.752209540176D+03 KE= 1.743616493192D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3\6-31G(d,p)\C21H13F2N5O 1S1\JACOL\04-Jun-2023\0\\# PW6B95D3/6-31g(d,p) nosymm NMR=GIAO scrf(cp cm, solvent=dmso)\\gaussian input\\0,1\S,0,2.233353,5.344308,7.762076\ F,0,-0.192803,7.364493,1.408831\F,0,2.988634,10.101256,4.849799\O,0,2. 753314,5.899695,5.089462\H,0,1.810226,5.708269,5.017225\N,0,4.879504,6 .223228,1.535619\N,0,4.822755,8.231668,2.565758\N,0,4.702746,7.230422, 3.465411\N,0,1.899197,7.717134,8.766762\N,0,-0.129071,9.168658,15.9271 83\C,0,4.92975,7.57534,1.42889\C,0,4.726995,6.045092,2.832376\C,0,4.43 5485,7.514597,4.850573\C,0,2.939406,7.292769,5.172215\C,0,2.056324,8.0 57331,4.144993\C,0,1.276532,7.346196,3.23406\C,0,0.555192,8.056939,2.2 92436\C,0,0.53858,9.448501,2.26819\C,0,1.343675,10.156658,3.144543\C,0 ,2.093874,9.443096,4.035544\C,0,2.584514,7.821475,6.49973\C,0,2.229486 ,7.105357,7.620684\C,0,1.796168,5.502946,9.373472\C,0,1.660169,6.84850 7,9.74919\C,0,1.279218,7.32397,11.084326\C,0,1.084665,6.438178,12.1470 74\C,0,0.722381,6.908533,13.395442\C,0,0.550622,8.280953,13.594275\C,0 ,0.744828,9.175773,12.537579\C,0,1.106539,8.69542,11.294141\C,0,0.1755 97,8.770775,14.882158\H,0,5.055365,8.08932,0.490447\H,0,4.634193,5.108 357,3.353481\H,0,1.258249,6.26756,3.202146\H,0,-0.146289,9.934174,1.57 9243\H,0,2.592008,8.895556,6.618912\H,0,1.648516,4.6288,9.985848\H,0,1 .217862,5.374846,12.012005\H,0,0.573405,6.221111,14.214729\H,0,0.61120 2,10.23563,12.696372\H,0,1.258314,9.376607,10.470361\H,0,4.713461,8.54 5389,5.033825\H,0,5.020861,6.851117,5.483615\\Version=ES64L-G16RevA.03 \HF=-1756.8063496\RMSD=6.356e-09\Dipole=0.3832834,-4.5354918,3.7615206 \Quadrupole=33.2493338,-93.7985984,60.5492646,-6.5026379,34.6262565,-1 6.9417573\PG=C01 [X(C21H13F2N5O1S1)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 37 minutes 48.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 38.2 seconds. File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 4 20:33:49 2023.