Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_chloroform_NMR.com Output=isavuconazole_2113413_B3LYP_6311Gdp_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1765.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= 1767. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------------ # B3LYP/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=-5/1,2,3,8; 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; -------------------------------------------------- isavuconazole_2113413_B3LYP_6311Gdp_chloroform_NMR -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1043 5.33728 7.71078 F -0.41737 7.45112 1.45462 F 2.94264 10.18003 4.78675 O 2.69278 5.91887 5.02074 H 1.75771 5.72242 4.88391 N 5.30477 6.04575 1.66308 N 4.95821 8.1135 2.51027 N 4.7806 7.16707 3.4738 N 1.87181 7.72311 8.74714 N -0.03458 9.14645 15.98451 C 5.26862 7.39211 1.44883 C 4.99133 5.94284 2.94283 C 4.40803 7.53229 4.82653 C 2.88877 7.32212 5.11414 C 1.98998 8.11309 4.09623 C 1.1521 7.42154 3.21194 C 0.39062 8.14511 2.30848 C 0.38147 9.53816 2.28142 C 1.23523 10.21757 3.13583 C 2.02022 9.50587 3.99608 C 2.54236 7.83437 6.46375 C 2.17265 7.11823 7.58385 C 1.68215 5.50282 9.33868 C 1.60634 6.8538 9.72887 C 1.25529 7.32947 11.08019 C 1.10195 6.43825 12.15306 C 0.77033 6.90168 13.41769 C 0.58551 8.2754 13.63007 C 0.73797 9.1756 12.56451 C 1.07062 8.70279 11.30463 C 0.24267 8.75732 14.93194 H 5.48139 7.84814 0.49396 H 4.90761 5.03347 3.51576 H 1.10904 6.34191 3.1681 H -0.32566 10.04498 1.62986 H 2.57468 8.90857 6.60022 H 1.49917 4.62758 9.94306 H 1.24681 5.37447 12.01534 H 0.65621 6.20697 14.2398 H 0.59535 10.2361 12.72853 H 1.18816 9.3949 10.48174 H 4.68047 8.57318 4.973 H 4.9667 6.90969 5.52648 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104296 5.337284 7.710778 2 9 0 -0.417366 7.451124 1.454616 3 9 0 2.942640 10.180029 4.786745 4 8 0 2.692780 5.918868 5.020736 5 1 0 1.757706 5.722416 4.883906 6 7 0 5.304774 6.045755 1.663081 7 7 0 4.958214 8.113498 2.510267 8 7 0 4.780596 7.167072 3.473800 9 7 0 1.871808 7.723110 8.747143 10 7 0 -0.034584 9.146451 15.984513 11 6 0 5.268620 7.392108 1.448833 12 6 0 4.991327 5.942844 2.942826 13 6 0 4.408027 7.532292 4.826533 14 6 0 2.888772 7.322121 5.114142 15 6 0 1.989980 8.113093 4.096231 16 6 0 1.152099 7.421537 3.211943 17 6 0 0.390618 8.145114 2.308482 18 6 0 0.381466 9.538158 2.281419 19 6 0 1.235229 10.217572 3.135828 20 6 0 2.020224 9.505874 3.996080 21 6 0 2.542364 7.834372 6.463753 22 6 0 2.172650 7.118229 7.583854 23 6 0 1.682153 5.502815 9.338680 24 6 0 1.606336 6.853799 9.728871 25 6 0 1.255291 7.329474 11.080195 26 6 0 1.101949 6.438250 12.153063 27 6 0 0.770325 6.901683 13.417689 28 6 0 0.585514 8.275399 13.630068 29 6 0 0.737971 9.175600 12.564509 30 6 0 1.070616 8.702792 11.304631 31 6 0 0.242673 8.757319 14.931936 32 1 0 5.481390 7.848136 0.493956 33 1 0 4.907607 5.033470 3.515762 34 1 0 1.109038 6.341909 3.168097 35 1 0 -0.325663 10.044978 1.629856 36 1 0 2.574684 8.908570 6.600224 37 1 0 1.499172 4.627575 9.943060 38 1 0 1.246809 5.374466 12.015339 39 1 0 0.656213 6.206965 14.239804 40 1 0 0.595353 10.236101 12.728531 41 1 0 1.188160 9.394904 10.481740 42 1 0 4.680468 8.573180 4.972998 43 1 0 4.966698 6.909692 5.526479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068710 0.000000 3 F 5.718826 5.462568 0.000000 4 O 2.814406 4.973734 4.274889 0.000000 5 H 2.873962 4.413547 4.613439 0.965235 0.000000 6 N 6.878926 5.895880 5.694662 4.255874 4.802078 7 N 6.549620 5.518152 3.676335 4.031259 4.647008 8 N 5.335043 5.583601 3.765610 2.882707 3.635009 9 N 2.611564 7.648218 4.782038 4.220829 4.352057 10 N 9.356241 14.633474 11.632805 11.749903 11.754139 11 C 7.310759 5.686295 4.931972 4.643692 5.187882 12 C 5.606694 5.808927 5.054789 3.098645 3.777921 13 C 4.294660 5.887345 3.026459 2.362821 3.209851 14 C 3.361175 4.933490 2.877104 1.419949 1.972657 15 C 4.558852 3.634783 2.378360 2.482592 2.527789 16 C 5.048793 2.356331 3.646274 2.811306 2.459519 17 C 6.324983 1.365118 4.098229 4.196718 3.790937 18 C 7.077671 2.382739 3.639817 5.093652 4.819425 19 C 6.745566 3.634663 2.375329 4.914895 4.851308 20 C 5.584191 4.077117 1.389420 3.790628 3.895087 21 C 2.825318 5.830809 2.911131 2.402931 2.751720 22 C 1.786770 6.662324 4.217976 2.877251 3.067604 23 C 1.689873 8.388227 6.647200 4.454111 4.460823 24 C 2.573030 8.539055 6.105254 4.921483 4.977613 25 C 4.005322 9.770586 7.111984 6.385392 6.420985 26 C 4.685160 10.853156 8.464732 7.326021 7.333695 27 C 6.065942 12.034434 9.484709 8.670097 8.671277 28 C 6.780650 12.244461 9.348156 9.171391 9.186245 29 C 6.337051 11.302139 8.146352 8.446070 8.482688 30 C 5.030996 10.040098 6.940428 7.061798 7.111993 31 C 8.204109 13.556546 10.594283 10.596778 10.605134 32 H 8.354140 5.989642 5.505544 5.655984 6.136462 33 H 5.054603 6.200702 5.653633 2.820343 3.502619 34 H 4.757705 2.548781 4.551185 2.473757 1.936115 35 H 8.065029 2.601384 4.545986 6.134643 5.797742 36 H 3.769440 6.128115 2.245152 3.383348 3.710091 37 H 2.419286 9.148728 7.713685 5.226989 5.182717 38 H 4.389295 10.890861 8.844312 7.163217 7.158172 39 H 6.743995 12.890366 10.505870 9.445730 9.432969 40 H 7.173086 11.656880 8.281598 9.080077 9.124832 41 H 4.998181 9.372564 6.010623 6.645997 6.719174 42 H 4.960154 6.294913 2.374174 3.316407 4.083789 43 H 3.928992 6.772102 3.916519 2.531444 3.481401 6 7 8 9 10 6 N 0.000000 7 N 2.261280 0.000000 8 N 2.193358 1.362228 0.000000 9 N 8.048771 6.969715 6.048006 0.000000 10 N 15.595720 14.406607 13.550714 7.618383 0.000000 11 C 1.363773 1.320378 2.095066 8.056874 15.572016 12 C 1.321585 2.213581 1.350953 6.825748 14.339054 13 C 3.608514 2.450631 1.449855 4.673329 12.117872 14 C 4.401818 3.418923 2.508737 3.793904 11.403471 15 C 4.602387 3.365367 3.011630 4.668729 12.103633 16 C 4.640739 3.931624 3.646822 5.589934 12.943032 17 C 5.382637 4.572160 4.646121 6.620300 13.719231 18 C 6.067799 4.798818 5.137720 6.879034 13.715003 19 C 6.011176 4.321929 4.689286 6.173688 12.955633 20 C 5.310704 3.574652 3.655465 5.076699 12.168564 21 C 5.820353 4.641583 3.794047 2.382414 9.950230 22 C 6.783506 5.872922 4.867886 1.345224 8.919453 23 C 8.504880 8.010959 6.838634 2.305557 7.771124 24 C 8.910014 8.057926 7.021394 1.337896 6.861627 25 C 10.330938 9.368564 8.385189 2.445031 5.386791 26 C 11.307410 10.519541 9.454799 3.720731 4.827636 27 C 12.627931 11.746436 10.725373 4.868471 3.503633 28 C 13.055708 11.949757 11.044314 5.079619 2.585859 29 C 12.226723 10.955651 10.149778 4.238820 3.506297 30 C 10.860360 9.633355 8.800244 2.853494 4.829037 31 C 14.458214 13.302206 12.426203 6.478837 1.155947 32 H 2.155603 2.099914 3.135990 9.008874 16.494513 33 H 2.148229 3.240394 2.137791 6.619485 14.028956 34 H 4.467324 4.288056 3.775538 5.797869 13.169428 35 H 6.906280 5.694304 6.144620 7.802290 14.385696 36 H 6.326491 4.800115 4.203973 2.551198 9.743190 37 H 9.222358 8.908594 7.685578 3.339373 7.698818 38 H 11.139432 10.565189 9.415890 4.072819 5.623538 39 H 13.409290 12.638201 11.568889 5.826293 3.487376 40 H 12.735063 11.311628 10.610619 4.878105 3.490785 41 H 10.292330 8.910650 8.184134 2.504216 5.642459 42 H 4.211079 2.520614 2.057853 4.780728 11.992240 43 H 3.973226 3.247577 2.077106 4.540118 11.806201 11 12 13 14 15 11 C 0.000000 12 C 2.099827 0.000000 13 C 3.488428 2.532772 0.000000 14 C 4.370705 3.322312 1.560457 0.000000 15 C 4.275280 3.879228 2.591838 1.571498 0.000000 16 C 4.478300 4.122939 3.635964 2.577650 1.400807 17 C 5.010082 5.139933 4.780764 3.845753 2.398964 18 C 5.402130 5.883414 5.168588 4.384259 2.812769 19 C 5.205520 5.693753 4.487300 3.877057 2.433281 20 C 4.637731 4.757308 3.207223 2.602540 1.396705 21 C 5.725163 4.687454 2.500488 1.484537 2.447034 22 C 6.877392 5.555683 3.573678 2.579512 3.631341 23 C 8.870280 7.214652 5.648773 4.755263 5.864433 24 C 9.069792 7.637958 5.687068 4.812452 5.784431 25 C 10.434264 9.060766 7.006366 6.185637 7.066087 26 C 11.526124 10.010053 8.112036 7.315762 8.276850 27 C 12.795651 11.333975 9.350856 8.579830 9.478642 28 C 13.080297 11.792758 9.626320 8.873259 9.638097 29 C 12.135315 11.005387 8.720438 7.973036 8.626018 30 C 10.792492 9.638935 7.380660 6.598037 7.290679 31 C 14.453996 13.198854 10.998638 10.268920 10.994572 32 H 1.079362 3.141220 4.474717 5.323953 5.023597 33 H 3.156850 1.078066 2.865626 3.445060 4.281772 34 H 4.621786 3.909241 3.879530 2.813425 2.185082 35 H 6.194069 6.842644 6.240205 5.466881 3.895817 36 H 6.007810 5.292660 2.898494 2.196340 2.691588 37 H 9.695529 7.932739 6.563358 5.701755 6.824598 38 H 11.484637 9.831325 8.144228 7.356353 8.412173 39 H 13.648729 12.103086 10.219700 9.460740 10.406937 40 H 12.536320 11.554941 9.180884 8.469355 8.998264 41 H 10.112109 9.122282 6.768917 5.999968 6.562064 42 H 3.763056 3.337199 1.085875 2.189805 2.866902 43 H 4.117169 2.758743 1.090719 2.158216 3.514916 16 17 18 19 20 16 C 0.000000 17 C 1.385518 0.000000 18 C 2.437178 1.393337 0.000000 19 C 2.798306 2.385991 1.385832 0.000000 20 C 2.390183 2.712060 2.372052 1.364831 0.000000 21 C 3.560553 4.689653 5.006424 4.296898 3.025882 22 C 4.499681 5.662127 6.097558 5.501783 4.312332 23 C 6.442000 7.620596 8.232904 7.804105 6.684471 24 C 6.557363 7.629393 8.010657 7.410864 6.330063 25 C 7.869467 8.851886 9.113743 8.453075 7.450270 26 C 8.995165 10.016744 10.371976 9.778117 8.762986 27 C 10.226106 11.185025 11.450708 10.813321 9.854480 28 C 10.468401 11.324013 11.420509 10.692205 9.817647 29 C 9.524638 10.313518 10.295654 9.499105 8.670134 30 C 8.193891 9.039032 9.087966 8.309693 7.413610 31 C 11.830875 12.639156 12.675352 11.927517 11.104637 32 H 5.129542 5.412639 5.662192 5.533859 5.195444 33 H 4.460831 5.616319 6.503981 6.364403 5.345099 34 H 1.081376 2.122879 3.395816 3.877851 3.395069 35 H 3.401356 2.140812 1.086937 2.175804 3.375327 36 H 3.964273 4.875660 4.884533 3.938231 2.728693 37 H 7.296206 8.478724 9.168633 8.812272 7.709466 38 H 9.038764 10.130776 10.622351 10.114422 9.054017 39 H 11.105620 12.090633 12.416735 11.820259 10.847913 40 H 9.939677 10.629749 10.472584 9.614038 8.878017 41 H 7.532956 8.306636 8.241149 7.391984 6.539758 42 H 4.108161 5.068106 5.163061 4.236613 2.983485 43 H 4.491128 5.729073 6.201903 5.530022 4.214735 21 22 23 24 25 21 C 0.000000 22 C 1.379919 0.000000 23 C 3.800175 2.435070 0.000000 24 C 3.535345 2.234219 1.408245 0.000000 25 C 4.819026 3.620852 2.559642 1.474983 0.000000 26 C 6.032595 4.741987 3.021991 2.510736 1.403153 27 C 7.236522 6.003919 4.407559 3.782669 2.425299 28 C 7.441763 6.357259 5.225500 4.275788 2.800933 29 C 6.501842 5.576558 4.978635 3.766386 2.424663 30 C 5.133643 4.191599 3.805101 2.487728 1.403737 31 C 8.823295 7.772113 6.629360 5.705686 4.230845 32 H 6.654062 7.857937 9.907768 10.064214 11.410407 33 H 4.704262 5.326874 6.673096 7.267373 8.708139 34 H 3.891429 4.607912 6.253690 6.599477 7.974833 35 H 6.039778 7.089254 9.169980 8.916854 9.959030 36 H 1.083314 2.081941 4.460372 3.866292 4.929958 37 H 4.845346 3.496110 1.079260 2.239070 2.941566 38 H 6.208841 4.851386 2.714867 2.746930 2.167169 39 H 8.165353 6.887064 5.056619 4.655067 3.406178 40 H 6.986172 6.219059 5.922518 4.632495 3.406026 41 H 4.518113 3.814474 4.086438 2.683076 2.151431 42 H 2.709184 3.901615 6.121782 5.918183 7.111715 43 H 2.758788 3.476059 5.224980 5.381009 6.692871 26 27 28 29 30 26 C 0.000000 27 C 1.387092 0.000000 28 C 2.413165 1.402268 0.000000 29 C 2.791926 2.428922 1.403218 0.000000 30 C 2.418464 2.792702 2.413637 1.386179 0.000000 31 C 3.720023 2.452498 1.429912 2.454585 3.720995 32 H 12.534036 13.788139 14.025320 13.036887 11.707094 33 H 9.542505 10.892910 11.466899 10.789946 9.426182 34 H 8.985485 10.270453 10.652009 9.821408 8.472215 35 H 11.215367 12.248857 12.164158 11.020607 9.866728 36 H 6.253435 7.332199 7.333240 6.246400 4.943279 37 H 2.884518 4.216139 5.266443 5.304333 4.317977 38 H 1.082400 2.127443 3.385273 3.874161 3.407918 39 H 2.146313 1.082371 2.157590 3.409705 3.875064 40 H 3.874464 3.409384 2.158059 1.082546 2.145787 41 H 3.397434 3.874343 3.395356 2.142123 1.081659 42 H 8.301630 9.454942 9.581346 8.575385 7.289541 43 H 7.685711 8.937606 9.312791 8.517649 7.195950 31 32 33 34 35 31 C 0.000000 32 H 15.385904 0.000000 33 H 12.882457 4.169278 0.000000 34 H 12.040461 5.342023 4.032618 0.000000 35 H 13.376337 6.311755 7.487254 4.258788 0.000000 36 H 8.653241 6.845434 5.474745 4.529389 5.865833 37 H 6.597155 10.747820 7.286449 6.999376 10.088986 38 H 4.578048 12.521701 9.260698 8.901046 11.495417 39 H 2.674765 14.660290 11.595539 11.081785 13.217610 40 H 2.676971 13.388822 11.425323 10.335884 11.138464 41 H 4.593986 10.980899 9.021155 7.925681 9.003894 42 H 10.904512 4.607492 3.834668 4.581632 6.197107 43 H 10.686101 5.145082 2.750761 4.556960 7.281674 36 37 38 39 40 36 H 0.000000 37 H 5.536984 0.000000 38 H 6.601258 2.217177 0.000000 39 H 8.327207 4.654789 2.447469 0.000000 40 H 6.575427 6.327029 4.956665 4.303671 0.000000 41 H 4.150318 4.807737 4.303404 4.956709 2.471255 42 H 2.682290 7.098589 8.462645 10.376285 8.921982 43 H 3.296994 6.061187 7.635430 9.746596 9.057771 41 42 43 41 H 0.000000 42 H 6.574016 0.000000 43 H 6.708818 1.776362 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): 0.3066867 0.0580313 0.0548563 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 2788.3892615072 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2962 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 902 536. EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.00844 SCF Done: E(RB3LYP) = -1754.74423668 A.U. after 20 cycles NFock= 20 Conv=0.27D-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 0.30867543D-01 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.48D-12 3.33D-08 XBig12= 1.64D+03 1.49D+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= 3.97D+01 5.30D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.17D-01 2.85D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.01D-02 5.59D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.03D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 4.36D-07 2.82D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 2.35D-09 1.60D-05. 2 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 1.33D-11 8.97D-07. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 6.27D-14 5.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 189.9727 Anisotropy = 338.7997 XX= 385.5852 YX= -39.8494 ZX= 102.0997 XY= 7.9755 YY= 94.4059 ZY= -83.5881 XZ= 83.9831 YZ= -41.5672 ZZ= 89.9271 Eigenvalues: 19.8723 134.2066 415.8392 2 F Isotropic = 290.3128 Anisotropy = 56.2723 XX= 326.7753 YX= 7.6271 ZX= 8.4515 XY= 9.9928 YY= 247.9704 ZY= 21.5234 XZ= -13.8119 YZ= 47.9657 ZZ= 296.1927 Eigenvalues: 228.9533 314.1575 327.8277 3 F Isotropic = 298.4291 Anisotropy = 97.3928 XX= 321.6354 YX= -34.5569 ZX= -19.1384 XY= 27.0357 YY= 272.1066 ZY= 27.2888 XZ= -56.4590 YZ= 66.0230 ZZ= 301.5453 Eigenvalues: 233.1254 298.8042 363.3576 4 O Isotropic = 267.2296 Anisotropy = 71.6422 XX= 304.9536 YX= 17.4753 ZX= 24.2529 XY= 0.1483 YY= 247.2059 ZY= -13.3486 XZ= 26.5608 YZ= -14.6276 ZZ= 249.5294 Eigenvalues: 226.7167 259.9811 314.9910 5 H Isotropic = 29.5688 Anisotropy = 15.0013 XX= 35.5893 YX= 7.4079 ZX= 3.6936 XY= 4.3373 YY= 27.7963 ZY= -1.0293 XZ= 5.0122 YZ= -0.9521 ZZ= 25.3210 Eigenvalues: 21.7188 27.4180 39.5697 6 N Isotropic = 3.1403 Anisotropy = 338.6263 XX= 209.4967 YX= 10.6112 ZX= 74.8144 XY= 13.9671 YY= -109.8510 ZY= 41.1661 XZ= 74.7163 YZ= 66.3264 ZZ= -90.2249 Eigenvalues: -159.1363 -60.3341 228.8912 7 N Isotropic = -39.2043 Anisotropy = 291.9871 XX= 134.9133 YX= -1.5162 ZX= 83.6599 XY= -4.6735 YY= -96.9364 ZY= 83.7171 XZ= 72.3284 YZ= 62.2877 ZZ= -155.5898 Eigenvalues: -217.7796 -55.2870 155.4538 8 N Isotropic = 47.1042 Anisotropy = 129.9685 XX= 121.9768 YX= 9.2941 ZX= 46.6820 XY= 5.8078 YY= 64.4807 ZY= -9.5318 XZ= 44.2763 YZ= -20.0469 ZZ= -45.1449 Eigenvalues: -58.8474 66.4101 133.7499 9 N Isotropic = -90.0059 Anisotropy = 462.5627 XX= 176.7672 YX= -9.9826 ZX= 161.1674 XY= -9.9072 YY= -69.2524 ZY= 22.8404 XZ= 153.7199 YZ= 44.6516 ZZ= -377.5326 Eigenvalues: -422.6308 -65.7562 218.3692 10 N Isotropic = -3.6045 Anisotropy = 371.1202 XX= -115.0825 YX= -30.5789 ZX= -83.0719 XY= -31.0662 YY= -76.8102 ZY= 110.4911 XZ= -83.0192 YZ= 110.4983 ZZ= 181.0792 Eigenvalues: -136.9464 -117.6760 243.8090 11 C Isotropic = 47.3426 Anisotropy = 108.7083 XX= 114.0888 YX= -6.3029 ZX= 25.6756 XY= -3.6031 YY= 25.8262 ZY= 36.4563 XZ= 25.5525 YZ= 41.3265 ZZ= 2.1126 Eigenvalues: -30.5573 52.7702 119.8148 12 C Isotropic = 52.4009 Anisotropy = 109.2879 XX= 119.8176 YX= 3.9872 ZX= 22.9339 XY= 4.0535 YY= -10.1983 ZY= 16.1661 XZ= 15.3887 YZ= 29.0753 ZZ= 47.5835 Eigenvalues: -18.0456 49.9888 125.2595 13 C Isotropic = 135.0339 Anisotropy = 32.2702 XX= 140.0322 YX= -0.3222 ZX= -16.6499 XY= 1.7606 YY= 121.9055 ZY= 7.2423 XZ= -11.3951 YZ= 8.2801 ZZ= 143.1639 Eigenvalues: 117.7979 130.7564 156.5473 14 C Isotropic = 100.4535 Anisotropy = 13.1845 XX= 98.1490 YX= -0.6676 ZX= 2.4372 XY= -8.0347 YY= 102.2371 ZY= 0.3227 XZ= 7.9578 YZ= 14.8748 ZZ= 100.9744 Eigenvalues: 88.9787 103.1386 109.2432 15 C Isotropic = 79.5545 Anisotropy = 110.9372 XX= 100.3822 YX= 30.9236 ZX= -53.9238 XY= 27.4349 YY= 51.7143 ZY= 23.4202 XZ= -61.5284 YZ= 1.9071 ZZ= 86.5670 Eigenvalues: 13.0667 72.0842 153.5126 16 C Isotropic = 90.1752 Anisotropy = 124.5126 XX= 135.5980 YX= -30.2689 ZX= -42.9871 XY= -8.3118 YY= 19.5557 ZY= -4.1410 XZ= -48.5205 YZ= -7.9574 ZZ= 115.3720 Eigenvalues: 14.3645 82.9776 173.1836 17 C Isotropic = 35.9131 Anisotropy = 73.1868 XX= 49.5166 YX= -23.6938 ZX= -36.8646 XY= -40.1901 YY= 20.3318 ZY= -39.7097 XZ= -44.1106 YZ= -28.1202 ZZ= 37.8908 Eigenvalues: -35.8132 58.8481 84.7043 18 C Isotropic = 74.1701 Anisotropy = 115.7374 XX= 84.5503 YX= 30.0931 ZX= -64.5091 XY= 26.5945 YY= 36.5419 ZY= 17.7395 XZ= -49.0109 YZ= 4.2799 ZZ= 101.4180 Eigenvalues: 7.0555 64.1264 151.3284 19 C Isotropic = -34.0763 Anisotropy = 223.0865 XX= -71.9828 YX= -6.1067 ZX= -165.9707 XY= 21.7130 YY= 0.0671 ZY= 10.0138 XZ= -162.9859 YZ= 2.0870 ZZ= -30.3131 Eigenvalues: -217.3871 0.5103 114.6481 20 C Isotropic = 38.6773 Anisotropy = 58.2755 XX= 59.3142 YX= -25.5807 ZX= -19.6886 XY= -36.7295 YY= -0.7927 ZY= -26.4576 XZ= -18.1596 YZ= -32.3243 ZZ= 57.5103 Eigenvalues: -27.9687 66.4729 77.5276 21 C Isotropic = 30.6114 Anisotropy = 167.2078 XX= 121.3904 YX= -7.8531 ZX= 55.7483 XY= -17.0906 YY= -44.1939 ZY= 8.2874 XZ= 45.5389 YZ= 2.7295 ZZ= 14.6376 Eigenvalues: -46.9671 -3.2821 142.0832 22 C Isotropic = 30.2585 Anisotropy = 91.4301 XX= 84.5045 YX= -3.8352 ZX= 23.2106 XY= 2.3245 YY= -6.9046 ZY= -20.7250 XZ= 21.6609 YZ= -8.4608 ZZ= 13.1755 Eigenvalues: -15.6513 15.2148 91.2118 23 C Isotropic = 51.9287 Anisotropy = 144.9085 XX= 138.5055 YX= -34.2872 ZX= 31.7062 XY= -14.7566 YY= -29.2286 ZY= 36.8651 XZ= 26.8460 YZ= 17.9581 ZZ= 46.5092 Eigenvalues: -43.9769 51.2286 148.5344 24 C Isotropic = 34.4842 Anisotropy = 106.8388 XX= 96.8383 YX= -0.9771 ZX= 32.9011 XY= -5.3217 YY= 17.4141 ZY= 13.8386 XZ= 30.9602 YZ= -14.6973 ZZ= -10.7997 Eigenvalues: -19.5638 17.3064 105.7101 25 C Isotropic = 61.3812 Anisotropy = 168.2755 XX= 161.9782 YX= 20.5472 ZX= 42.1996 XY= 17.1667 YY= 31.3783 ZY= -17.6375 XZ= 42.9758 YZ= -12.7959 ZZ= -9.2128 Eigenvalues: -25.7539 36.3327 173.5649 26 C Isotropic = 69.7025 Anisotropy = 164.4290 XX= 171.5546 YX= 23.0743 ZX= 23.4492 XY= 21.4610 YY= -18.8320 ZY= -1.6759 XZ= 27.9735 YZ= -3.1866 ZZ= 56.3850 Eigenvalues: -21.7856 51.5714 179.3219 27 C Isotropic = 62.9000 Anisotropy = 172.1117 XX= 169.1296 YX= 6.4774 ZX= 34.9323 XY= 8.9204 YY= 14.2740 ZY= 34.4438 XZ= 33.8885 YZ= 47.4941 ZZ= 5.2964 Eigenvalues: -33.6030 44.6618 177.6411 28 C Isotropic = 81.4871 Anisotropy = 135.3486 XX= 161.3541 YX= 14.9633 ZX= 39.1644 XY= 15.6467 YY= 72.1072 ZY= -25.5142 XZ= 39.0757 YZ= -26.5387 ZZ= 11.0001 Eigenvalues: -8.9407 81.6826 171.7196 29 C Isotropic = 62.1370 Anisotropy = 173.2558 XX= 168.5372 YX= 24.5842 ZX= 29.2418 XY= 21.2657 YY= -30.2349 ZY= -1.7187 XZ= 30.9084 YZ= -15.1311 ZZ= 48.1088 Eigenvalues: -34.6068 43.3770 177.6409 30 C Isotropic = 68.4418 Anisotropy = 170.1065 XX= 173.1065 YX= 11.3248 ZX= 33.6545 XY= 9.0841 YY= 12.1146 ZY= 35.5115 XZ= 32.5840 YZ= 38.3871 ZZ= 20.1043 Eigenvalues: -22.2140 45.6933 181.8461 31 C Isotropic = 81.9227 Anisotropy = 308.1628 XX= -9.5380 YX= -25.5272 ZX= -68.8141 XY= -25.5706 YY= 20.0766 ZY= 92.0334 XZ= -68.7162 YZ= 92.0759 ZZ= 235.2294 Eigenvalues: -27.6643 -13.9323 287.3646 32 H Isotropic = 24.0980 Anisotropy = 4.1463 XX= 22.4651 YX= -0.5647 ZX= -2.1272 XY= -0.4605 YY= 24.4429 ZY= 0.5390 XZ= -2.3455 YZ= 0.7276 ZZ= 25.3861 Eigenvalues: 21.2473 24.1845 26.8622 33 H Isotropic = 23.3204 Anisotropy = 7.4103 XX= 22.0526 YX= -3.0211 ZX= -2.5648 XY= -2.3119 YY= 24.9610 ZY= 2.6496 XZ= -2.2927 YZ= 1.3953 ZZ= 22.9474 Eigenvalues: 19.8431 21.8574 28.2605 34 H Isotropic = 25.6624 Anisotropy = 9.3878 XX= 26.6714 YX= -0.8367 ZX= 4.4911 XY= -0.1482 YY= 23.2957 ZY= -1.1876 XZ= 5.3939 YZ= -0.7990 ZZ= 27.0200 Eigenvalues: 21.8177 23.2485 31.9209 35 H Isotropic = 24.0270 Anisotropy = 4.7042 XX= 22.2753 YX= -1.0087 ZX= 1.4507 XY= 0.8413 YY= 27.1288 ZY= 0.7992 XZ= 1.6132 YZ= -1.4729 ZZ= 22.6769 Eigenvalues: 20.9270 23.9909 27.1631 36 H Isotropic = 23.0504 Anisotropy = 12.5258 XX= 18.2420 YX= -0.3038 ZX= -4.3712 XY= 0.0743 YY= 20.2203 ZY= -2.0240 XZ= -1.4304 YZ= 0.1718 ZZ= 30.6889 Eigenvalues: 17.5617 20.1886 31.4010 37 H Isotropic = 23.0274 Anisotropy = 9.2502 XX= 18.7144 YX= -0.9519 ZX= -1.5364 XY= -0.5536 YY= 21.8239 ZY= 1.6085 XZ= -2.2941 YZ= 1.0808 ZZ= 28.5439 Eigenvalues: 18.2821 21.6059 29.1942 38 H Isotropic = 23.6892 Anisotropy = 8.7108 XX= 18.6312 YX= -0.4311 ZX= -1.8198 XY= -0.2090 YY= 23.3359 ZY= 0.1232 XZ= -2.3276 YZ= -0.2108 ZZ= 29.1007 Eigenvalues: 18.2151 23.3562 29.4965 39 H Isotropic = 23.8465 Anisotropy = 6.3708 XX= 20.3371 YX= -1.0968 ZX= -1.3650 XY= -0.9383 YY= 26.3392 ZY= 1.6552 XZ= -1.3306 YZ= 2.3988 ZZ= 24.8632 Eigenvalues: 19.9302 23.5156 28.0937 40 H Isotropic = 23.8189 Anisotropy = 6.8415 XX= 20.2108 YX= 0.0566 ZX= -1.8129 XY= -0.1363 YY= 23.4887 ZY= -0.7488 XZ= -1.6028 YZ= -1.5474 ZZ= 27.7573 Eigenvalues: 19.8198 23.2570 28.3799 41 H Isotropic = 23.1273 Anisotropy = 8.6128 XX= 17.7832 YX= -1.5013 ZX= -3.0497 XY= -1.2024 YY= 25.2026 ZY= 2.6659 XZ= -2.2960 YZ= 1.7432 ZZ= 26.3961 Eigenvalues: 16.9578 23.5549 28.8692 42 H Isotropic = 26.4418 Anisotropy = 5.6939 XX= 25.4929 YX= 2.0852 ZX= -0.1979 XY= 0.9766 YY= 29.2477 ZY= 1.1069 XZ= -1.0804 YZ= 2.6291 ZZ= 24.5848 Eigenvalues: 23.3005 25.7872 30.2377 43 H Isotropic = 27.3086 Anisotropy = 4.6389 XX= 28.0913 YX= -2.0326 ZX= 1.2127 XY= -1.1851 YY= 24.5537 ZY= -0.4602 XZ= 0.9547 YZ= -1.4321 ZZ= 29.2807 Eigenvalues: 23.8834 27.6412 30.4012 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 -- -88.95869 -24.70321 -24.69928 -19.19374 -14.42923 Alpha occ. eigenvalues -- -14.37352 -14.36203 -14.34747 -14.32971 -10.30351 Alpha occ. eigenvalues -- -10.29080 -10.27368 -10.27227 -10.26784 -10.26602 Alpha occ. eigenvalues -- -10.25700 -10.25417 -10.25409 -10.24909 -10.24236 Alpha occ. eigenvalues -- -10.23702 -10.23639 -10.22791 -10.22642 -10.22519 Alpha occ. eigenvalues -- -10.22300 -10.21781 -10.20561 -10.19689 -10.17424 Alpha occ. eigenvalues -- -8.01886 -5.98241 -5.97878 -5.97678 -1.21031 Alpha occ. eigenvalues -- -1.20068 -1.08435 -1.07170 -1.00447 -0.92299 Alpha occ. eigenvalues -- -0.91093 -0.89192 -0.87162 -0.85151 -0.84326 Alpha occ. eigenvalues -- -0.83919 -0.81053 -0.77947 -0.77732 -0.75147 Alpha occ. eigenvalues -- -0.74081 -0.72312 -0.67569 -0.66610 -0.63910 Alpha occ. eigenvalues -- -0.63418 -0.61972 -0.60902 -0.60647 -0.59677 Alpha occ. eigenvalues -- -0.58375 -0.57368 -0.55366 -0.54837 -0.53390 Alpha occ. eigenvalues -- -0.52302 -0.51639 -0.50577 -0.49809 -0.49433 Alpha occ. eigenvalues -- -0.48398 -0.47215 -0.46579 -0.46138 -0.45611 Alpha occ. eigenvalues -- -0.45400 -0.44943 -0.44296 -0.43728 -0.43446 Alpha occ. eigenvalues -- -0.43028 -0.42534 -0.42191 -0.41708 -0.41452 Alpha occ. eigenvalues -- -0.40985 -0.39280 -0.38745 -0.37886 -0.37529 Alpha occ. eigenvalues -- -0.37372 -0.36801 -0.36174 -0.34873 -0.34493 Alpha occ. eigenvalues -- -0.33349 -0.32819 -0.32569 -0.31853 -0.31202 Alpha occ. eigenvalues -- -0.29383 -0.28337 -0.28223 -0.27214 -0.26268 Alpha occ. eigenvalues -- -0.25736 -0.23649 -0.18994 Alpha virt. eigenvalues -- -0.15907 -0.07931 -0.03175 -0.02195 -0.00458 Alpha virt. eigenvalues -- -0.00182 0.00221 0.01021 0.02615 0.02897 Alpha virt. eigenvalues -- 0.04764 0.05530 0.07285 0.09169 0.09331 Alpha virt. eigenvalues -- 0.09865 0.10854 0.11680 0.12726 0.13141 Alpha virt. eigenvalues -- 0.13784 0.14381 0.14560 0.15694 0.15966 Alpha virt. eigenvalues -- 0.16457 0.16599 0.16835 0.17543 0.17929 Alpha virt. eigenvalues -- 0.19149 0.19512 0.19827 0.20720 0.21207 Alpha virt. eigenvalues -- 0.22380 0.22953 0.23859 0.24500 0.25595 Alpha virt. eigenvalues -- 0.26357 0.27789 0.28604 0.29242 0.30215 Alpha virt. eigenvalues -- 0.31245 0.31890 0.33240 0.33474 0.34037 Alpha virt. eigenvalues -- 0.35321 0.36226 0.37741 0.38829 0.39226 Alpha virt. eigenvalues -- 0.40168 0.42009 0.43188 0.44012 0.45942 Alpha virt. eigenvalues -- 0.46836 0.47257 0.48016 0.48105 0.48884 Alpha virt. eigenvalues -- 0.49203 0.50079 0.50903 0.52159 0.52440 Alpha virt. eigenvalues -- 0.52789 0.52985 0.53444 0.53682 0.54268 Alpha virt. eigenvalues -- 0.54778 0.55079 0.55921 0.56331 0.56619 Alpha virt. eigenvalues -- 0.57106 0.57719 0.58430 0.58494 0.58744 Alpha virt. eigenvalues -- 0.59134 0.60055 0.60548 0.60856 0.60956 Alpha virt. eigenvalues -- 0.62263 0.62740 0.63606 0.64102 0.64803 Alpha virt. eigenvalues -- 0.64927 0.65128 0.65430 0.65880 0.66738 Alpha virt. eigenvalues -- 0.68523 0.68813 0.69328 0.70193 0.70713 Alpha virt. eigenvalues -- 0.71103 0.71490 0.72728 0.73334 0.74342 Alpha virt. eigenvalues -- 0.74801 0.75904 0.76061 0.76427 0.77092 Alpha virt. eigenvalues -- 0.77593 0.78105 0.78412 0.78959 0.79249 Alpha virt. eigenvalues -- 0.80564 0.80911 0.81609 0.82034 0.82277 Alpha virt. eigenvalues -- 0.82742 0.83181 0.84198 0.84769 0.85185 Alpha virt. eigenvalues -- 0.85693 0.86448 0.86566 0.87138 0.87527 Alpha virt. eigenvalues -- 0.88582 0.88730 0.88906 0.90126 0.91440 Alpha virt. eigenvalues -- 0.91745 0.92612 0.93316 0.93551 0.94840 Alpha virt. eigenvalues -- 0.96143 0.96565 0.97584 0.98087 0.99380 Alpha virt. eigenvalues -- 1.00166 1.01534 1.02758 1.04232 1.04901 Alpha virt. eigenvalues -- 1.06691 1.08383 1.10219 1.10255 1.11428 Alpha virt. eigenvalues -- 1.12223 1.13702 1.14828 1.15138 1.17209 Alpha virt. eigenvalues -- 1.18275 1.19144 1.20771 1.21217 1.21494 Alpha virt. eigenvalues -- 1.22633 1.22993 1.24143 1.24458 1.26070 Alpha virt. eigenvalues -- 1.26974 1.28394 1.29169 1.30046 1.30657 Alpha virt. eigenvalues -- 1.31250 1.31802 1.34015 1.34450 1.34833 Alpha virt. eigenvalues -- 1.35948 1.36248 1.36851 1.37008 1.37520 Alpha virt. eigenvalues -- 1.38770 1.39360 1.39998 1.41168 1.41669 Alpha virt. eigenvalues -- 1.42107 1.43271 1.44609 1.45562 1.46346 Alpha virt. eigenvalues -- 1.46518 1.47770 1.48360 1.49118 1.50079 Alpha virt. eigenvalues -- 1.50547 1.51556 1.52392 1.53473 1.53818 Alpha virt. eigenvalues -- 1.55879 1.57695 1.60808 1.61529 1.63358 Alpha virt. eigenvalues -- 1.65003 1.65696 1.67292 1.69441 1.70760 Alpha virt. eigenvalues -- 1.71784 1.73690 1.74243 1.75660 1.75906 Alpha virt. eigenvalues -- 1.76956 1.77689 1.78489 1.79152 1.79892 Alpha virt. eigenvalues -- 1.80558 1.81172 1.82236 1.82811 1.83669 Alpha virt. eigenvalues -- 1.84406 1.85694 1.86738 1.87121 1.87561 Alpha virt. eigenvalues -- 1.88145 1.90294 1.90427 1.91138 1.91336 Alpha virt. eigenvalues -- 1.91911 1.92806 1.93697 1.93981 1.94883 Alpha virt. eigenvalues -- 1.95625 1.95735 1.96114 1.97005 1.98270 Alpha virt. eigenvalues -- 1.99356 2.00374 2.01573 2.01680 2.02359 Alpha virt. eigenvalues -- 2.03082 2.03772 2.05342 2.05542 2.05704 Alpha virt. eigenvalues -- 2.07560 2.08118 2.08839 2.09768 2.10469 Alpha virt. eigenvalues -- 2.11186 2.12228 2.13466 2.15010 2.15768 Alpha virt. eigenvalues -- 2.18022 2.19021 2.20713 2.21463 2.23242 Alpha virt. eigenvalues -- 2.23473 2.24924 2.25717 2.26595 2.27079 Alpha virt. eigenvalues -- 2.27269 2.28733 2.29205 2.29600 2.30146 Alpha virt. eigenvalues -- 2.30681 2.31774 2.33358 2.34210 2.35527 Alpha virt. eigenvalues -- 2.36127 2.37649 2.38551 2.38816 2.39428 Alpha virt. eigenvalues -- 2.40554 2.41783 2.42340 2.43150 2.43778 Alpha virt. eigenvalues -- 2.46190 2.46410 2.47168 2.47881 2.48174 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-0.000001 -0.000026 0.000000 0.516760 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000231 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006540 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006694 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000206 -0.000000 -0.000000 0.000000 -0.000000 0.000080 42 H 0.000000 -0.000020 -0.000096 0.000002 -0.000000 0.000737 43 H 0.000000 0.000006 0.001424 -0.000007 -0.000000 0.000093 37 38 39 40 41 42 1 S -0.029209 0.000023 -0.000000 -0.000000 0.000101 -0.000031 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 0.013607 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002988 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000211 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000186 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004539 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.026917 9 N 0.004454 -0.000006 0.000001 -0.000003 0.016009 0.000003 10 N 0.000000 -0.000001 0.000589 0.000567 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000011 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004127 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363509 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027964 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006622 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000038 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001615 21 C -0.000095 0.000000 0.000000 -0.000000 -0.000040 -0.000093 22 C 0.002438 -0.000003 -0.000000 0.000000 -0.000297 0.000107 23 C 0.355111 0.004979 0.000007 0.000001 0.000551 0.000000 24 C -0.006001 -0.012363 -0.000186 -0.000179 -0.012555 0.000000 25 C -0.006021 -0.036387 0.003038 0.003173 -0.040588 -0.000000 26 C 0.002623 0.366540 -0.030628 0.000568 0.004965 0.000000 27 C 0.000102 -0.033327 0.374149 0.004480 0.000518 -0.000000 28 C 0.000000 0.003695 -0.040357 -0.041346 0.003843 0.000000 29 C 0.000002 0.000576 0.004393 0.375106 -0.036483 0.000000 30 C -0.000225 0.005039 0.000629 -0.030640 0.372658 0.000000 31 C 0.000000 -0.000231 -0.006540 -0.006694 -0.000206 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 -0.000096 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000080 0.000737 37 H 0.485936 0.002327 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002327 0.584356 -0.005151 0.000016 -0.000143 0.000000 39 H -0.000002 -0.005151 0.564609 -0.000145 0.000016 0.000000 40 H 0.000000 0.000016 -0.000145 0.564150 -0.005009 0.000000 41 H -0.000010 -0.000143 0.000016 -0.005009 0.562310 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527396 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.021169 43 1 S 0.001013 2 F -0.000000 3 F 0.000150 4 O -0.001604 5 H -0.000278 6 N 0.000134 7 N 0.002757 8 N -0.035956 9 N -0.000031 10 N 0.000000 11 C -0.000233 12 C -0.001090 13 C 0.377055 14 C -0.037923 15 C 0.005519 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000030 21 C -0.002441 22 C 0.001198 23 C -0.000003 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 0.000006 33 H 0.001424 34 H -0.000007 35 H -0.000000 36 H 0.000093 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021169 43 H 0.552842 Mulliken charges: 1 1 S 0.374181 2 F -0.312611 3 F -0.323618 4 O -0.568990 5 H 0.340015 6 N -0.494802 7 N -0.289568 8 N -0.269160 9 N -0.488170 10 N -0.509426 11 C 0.215919 12 C 0.289091 13 C -0.024038 14 C 0.186704 15 C 0.033601 16 C -0.206744 17 C 0.348544 18 C -0.184050 19 C -0.176970 20 C 0.286409 21 C -0.064001 22 C 0.087785 23 C -0.303190 24 C 0.287881 25 C 0.098994 26 C -0.128907 27 C -0.089369 28 C 0.104184 29 C -0.083466 30 C -0.111354 31 C 0.253356 32 H 0.130781 33 H 0.151167 34 H 0.114311 35 H 0.110910 36 H 0.177092 37 H 0.188568 38 H 0.120059 39 H 0.135580 40 H 0.135955 41 H 0.134282 42 H 0.164545 43 H 0.158519 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.374181 2 F -0.312611 3 F -0.323618 4 O -0.228974 6 N -0.494802 7 N -0.289568 8 N -0.269160 9 N -0.488170 10 N -0.509426 11 C 0.346700 12 C 0.440258 13 C 0.299026 14 C 0.186704 15 C 0.033601 16 C -0.092433 17 C 0.348544 18 C -0.073140 19 C -0.176970 20 C 0.286409 21 C 0.113091 22 C 0.087785 23 C -0.114622 24 C 0.287881 25 C 0.098994 26 C -0.008848 27 C 0.046211 28 C 0.104184 29 C 0.052489 30 C 0.022928 31 C 0.253356 Electronic spatial extent (au): = 102026.4024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0409 Y= -8.9690 Z= 6.4592 Tot= 11.0529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.3303 YY= -311.5037 ZZ= -176.2117 XY= -10.0990 XZ= 34.9234 YZ= -31.4779 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.6849 YY= -87.4885 ZZ= 47.8035 XY= -10.0990 XZ= 34.9234 YZ= -31.4779 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1159.8780 YYY= -5619.1138 ZZZ= -5050.7211 XYY= -544.4156 XXY= -1402.7738 XXZ= -1157.7550 XZZ= 34.3595 YZZ= -2215.6782 YYZ= -1980.1482 XYZ= 174.1575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7958.6106 YYYY= -80800.7245 ZZZZ= -108661.5370 XXXY= -8350.6568 XXXZ= -5446.7379 YYYX= -10383.3421 YYYZ= -37377.4398 ZZZX= -1309.8631 ZZZY= -50231.1966 XXYY= -12428.9523 XXZZ= -12451.0654 YYZZ= -34659.1895 XXYZ= -9038.0457 YYXZ= -1120.7918 ZZXY= -201.0072 N-N= 2.788389261507D+03 E-N=-9.682834219651D+03 KE= 1.741505914329D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\30-Jun-2023\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=chloroform)\\isavuconazole_2113413_B3LYP_6311Gdp_chloroform_NMR \\0,1\S,0,2.104296,5.337284,7.710778\F,0,-0.417366,7.451124,1.454616\F ,0,2.94264,10.180029,4.786745\O,0,2.69278,5.918868,5.020736\H,0,1.7577 06,5.722416,4.883906\N,0,5.304774,6.045755,1.663081\N,0,4.958214,8.113 498,2.510267\N,0,4.780596,7.167072,3.4738\N,0,1.871808,7.72311,8.74714 3\N,0,-0.034584,9.146451,15.984513\C,0,5.26862,7.392108,1.448833\C,0,4 .991327,5.942844,2.942826\C,0,4.408027,7.532292,4.826533\C,0,2.888772, 7.322121,5.114142\C,0,1.98998,8.113093,4.096231\C,0,1.152099,7.421537, 3.211943\C,0,0.390618,8.145114,2.308482\C,0,0.381466,9.538158,2.281419 \C,0,1.235229,10.217572,3.135828\C,0,2.020224,9.505874,3.99608\C,0,2.5 42364,7.834372,6.463753\C,0,2.17265,7.118229,7.583854\C,0,1.682153,5.5 02815,9.33868\C,0,1.606336,6.853799,9.728871\C,0,1.255291,7.329474,11. 080195\C,0,1.101949,6.43825,12.153063\C,0,0.770325,6.901683,13.417689\ C,0,0.585514,8.275399,13.630068\C,0,0.737971,9.1756,12.564509\C,0,1.07 0616,8.702792,11.304631\C,0,0.242673,8.757319,14.931936\H,0,5.48139,7. 848136,0.493956\H,0,4.907607,5.03347,3.515762\H,0,1.109038,6.341909,3. 168097\H,0,-0.325663,10.044978,1.629856\H,0,2.574684,8.90857,6.600224\ H,0,1.499172,4.627575,9.94306\H,0,1.246809,5.374466,12.015339\H,0,0.65 6213,6.206965,14.239804\H,0,0.595353,10.236101,12.728531\H,0,1.18816,9 .394904,10.48174\H,0,4.680468,8.57318,4.972998\H,0,4.966698,6.909692,5 .526479\\Version=ES64L-G16RevA.03\HF=-1754.7442367\RMSD=2.737e-09\Dipo le=0.0160799,-3.5286635,2.5412511\Quadrupole=29.5047839,-65.0455462,35 .5407624,-7.5083302,25.9647072,-23.4030717\PG=C01 [X(C21H13F2N5O1S1)]\ \@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 24 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 19.0 seconds. File lengths (MBytes): RWF= 264 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:35:35 2023.