Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38684.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= 38686. 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 2-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ----------------------------------------------------------- # M06L/6-31G(d,p) nmr=giao nosymm 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=-53/1,2,3,8; 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; -------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso_NMR -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76219 -1.45563 2.59038 F -3.56167 -1.04758 1.71891 F -6.9478 -0.99267 -1.52198 O -0.80776 0.39853 -1.19451 N -2.25718 1.99679 0.8672 N 1.60088 -1.02318 0.19606 N -2.03086 2.79081 -0.2149 N -3.93869 3.41009 0.84641 N 8.79453 0.58677 -1.73585 C -1.52392 -0.14569 -0.10572 C -0.84218 -1.50084 0.25065 C -1.42844 0.82944 1.09016 C -2.98592 -0.38675 -0.48498 C -0.76011 -2.41069 -0.97028 C 0.51747 -1.30891 0.85806 C -3.93933 -0.82439 0.43478 C -3.43929 -0.16286 -1.78686 C 2.69035 -0.8949 1.02999 C -5.27185 -1.03524 0.12128 C -4.76594 -0.36175 -2.15528 C -3.40045 2.37165 1.4698 C 2.41839 -1.09308 2.36494 C -5.66045 -0.79599 -1.18887 C 3.99859 -0.57651 0.45549 C -3.06867 3.61815 -0.1722 C 5.13837 -0.42596 1.26244 C 4.13225 -0.41549 -0.9329 C 6.36973 -0.12733 0.70719 C 5.35925 -0.11686 -1.50066 C 6.4912 0.02971 -0.68363 C 7.75572 0.33579 -1.26086 H -1.48074 -1.96985 1.00772 H -0.38857 1.15008 1.20026 H -1.75565 0.3689 2.0231 H -0.12034 -1.96557 -1.73371 H -1.75228 -2.57296 -1.39909 H -0.3431 -3.38167 -0.69441 H -1.06793 1.33459 -1.26336 H -2.71802 0.17207 -2.52462 H -5.97599 -1.37075 0.87226 H -5.10599 -0.18577 -3.16906 H -3.78417 1.87033 2.34776 H 3.09261 -1.05666 3.20876 H -3.18926 4.40372 -0.90496 H 5.06415 -0.54278 2.33907 H 3.25412 -0.52926 -1.55905 H 7.24293 -0.01366 1.34067 H 5.4514 0.00461 -2.57482 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938694 3.410094 0.846407 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523915 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189261 4.403717 -0.904962 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242932 -0.013657 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419837 6.053674 2.984278 0.000000 6 N 2.573561 5.382526 8.719662 3.123539 4.945224 7 N 5.805429 4.562484 6.340301 2.859830 1.361121 8 N 6.986774 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441341 10 C 3.769769 2.880123 5.669361 1.412276 2.464642 11 C 2.837322 3.123596 6.378010 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115643 6.372019 2.818554 5.004337 15 C 1.755667 4.177162 7.841858 2.980707 4.315828 16 C 5.210507 1.356997 3.592781 3.735891 3.312960 17 C 6.203540 3.617749 3.615014 2.755175 3.620150 18 C 2.543037 6.291711 9.970759 4.342601 5.732922 19 C 6.533210 2.340367 2.347532 4.869818 4.340262 20 C 7.367368 4.114608 2.357881 4.143466 4.581703 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030174 5.800983 23 C 7.481184 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931854 5.058497 6.174876 4.064825 2.089907 26 C 4.687708 8.734150 12.415696 6.486357 7.792303 27 C 4.985254 8.162597 11.110695 5.013457 7.062874 28 C 6.062620 10.025126 13.530507 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792844 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124689 5.125771 37 H 3.964987 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495199 4.500320 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840591 5.016961 41 H 8.319807 5.198065 2.599265 4.766027 5.400989 42 H 5.638282 2.993186 5.760226 4.855196 2.130671 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605169 4.668718 3.130921 45 H 4.404922 8.662801 12.625252 6.917485 7.887811 46 H 4.928049 7.580806 10.212503 4.182409 6.530084 47 H 6.755821 10.860543 14.509653 8.450485 9.722041 48 H 7.127429 10.038849 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620551 11.151692 13.295649 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558264 12 C 3.661746 2.431685 3.608406 10.609164 1.545997 13 C 4.680552 3.328954 4.134775 11.886605 1.529506 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301414 4.944992 6.490495 8.878726 2.539524 16 C 5.548920 4.139330 4.254446 12.994398 2.566519 17 C 5.484112 3.630270 4.466479 12.256879 2.548566 18 C 1.377987 6.117524 7.906387 6.863401 4.428454 19 C 6.873153 5.025507 4.697246 14.280864 3.858739 20 C 6.819293 4.602647 4.890934 13.600080 3.841631 21 C 6.177426 2.211265 1.325403 12.734973 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747997 23 C 7.395713 5.194961 4.979748 14.531266 4.325159 24 C 2.452716 6.938483 8.890799 5.399652 5.567641 25 C 6.594110 1.327919 1.355651 12.343822 4.069052 26 C 3.742677 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940682 10.899378 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023154 30 C 5.079139 8.970449 11.070266 2.592837 8.037840 31 C 6.469270 10.143880 12.274007 1.169500 9.363644 32 H 3.324363 4.945839 5.917039 10.938223 2.137559 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309087 3.924177 11.201939 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816441 36 H 4.023679 5.499989 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933724 39 H 5.242482 3.558758 4.831007 11.546993 2.716235 40 H 7.614924 5.836484 5.196892 15.126218 4.719977 41 H 7.550325 5.200332 5.515137 13.995553 4.713482 42 H 6.480818 3.238617 2.156113 13.287106 3.897776 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148541 12.604396 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654464 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886343 48 H 4.853920 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525460 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501472 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895401 18 C 3.667876 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805280 2.441114 4.652858 6.155626 21 C 4.798674 2.532069 3.406135 5.982988 5.410252 22 C 3.907406 4.485447 6.150403 4.791936 2.435324 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295494 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721849 27 C 5.227209 6.046806 7.132301 5.283692 4.131876 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590919 7.326703 8.411080 6.556640 5.516105 30 C 7.549433 8.155160 9.488344 7.656320 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645732 2.150842 2.109993 33 H 2.852180 1.093739 3.456598 4.186692 2.642853 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167792 4.228175 2.671509 1.092980 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692130 3.769317 3.741921 39 H 3.744262 3.893809 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427960 5.628663 6.493766 41 H 5.621732 5.718035 3.426280 5.354585 7.007307 42 H 4.941456 2.866094 3.708909 6.203341 5.552555 43 H 4.942702 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337518 6.752514 8.532475 6.954345 4.842800 46 H 4.582426 5.548938 6.333402 4.472187 3.733568 47 H 8.292701 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785731 8.015120 0.000000 20 C 2.757847 1.391148 8.125673 2.427396 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741019 22 C 6.649690 7.239834 1.376705 8.011068 8.519501 23 C 2.366278 2.385784 8.641122 1.387349 1.386596 24 C 7.941820 7.779546 1.463872 9.287801 9.147638 25 C 4.567564 4.128007 7.414802 5.156952 4.759503 26 C 9.124058 9.107343 2.503342 10.490289 10.477610 27 C 8.196841 7.623734 2.482314 9.483276 8.981922 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803321 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172233 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952150 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853030 4.935054 5.020590 4.165144 39 H 3.352993 1.084760 6.559283 3.870455 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841426 2.165383 8.883572 3.402266 1.083672 42 H 3.308338 4.620371 7.162572 3.951298 5.120880 43 H 7.562881 8.271687 2.221481 8.916123 9.540056 44 H 5.448911 4.657664 8.147962 5.913765 5.172897 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647484 12.615482 12.512232 48 H 9.895995 8.927111 4.628947 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029086 2.531775 9.800464 0.000000 25 C 2.088063 7.664245 5.218762 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197025 2.426404 10.192424 29 C 9.578553 4.954244 11.045009 2.426765 9.313703 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608724 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261330 3.777208 6.106375 4.773153 3.893321 34 H 2.650004 4.435857 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610774 7.203548 3.373312 7.386086 4.187152 40 H 4.582142 8.530580 2.162913 10.014827 5.867919 41 H 5.564915 9.384277 2.144977 9.807314 5.253717 42 H 1.081380 6.874143 4.810136 8.374907 3.149133 43 H 7.545664 1.080706 9.799139 2.937995 8.440742 44 H 3.132633 8.506045 5.764050 8.849785 1.081015 45 H 8.994381 2.702507 11.292806 2.164357 9.474313 46 H 7.865907 4.051425 8.926236 2.148217 7.687787 47 H 10.908156 5.048811 13.172237 3.409708 11.036667 48 H 10.015835 5.899597 11.226526 3.410438 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383381 2.789137 0.000000 29 C 2.789092 1.384579 2.428122 0.000000 30 C 2.413502 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451261 2.450604 1.423337 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238245 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246191 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985437 36 H 7.692484 6.284877 8.739827 7.524400 8.674142 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928006 5.496706 7.831925 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164351 9.507798 12.112843 10.597624 11.862490 42 H 9.276991 8.868901 10.477781 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700646 9.688529 10.625080 45 H 1.085494 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145998 3.873882 1.084756 3.410580 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311178 0.000000 34 H 10.062386 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773164 37 H 8.929239 2.486906 4.912092 4.842200 1.770626 38 H 8.879996 4.030822 2.562223 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138520 4.707662 6.436889 41 H 13.012950 5.811267 6.567304 6.204105 5.484944 42 H 12.187947 4.674235 3.655900 2.544524 6.692995 43 H 6.607646 5.156943 4.585017 5.190723 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380134 0.000000 40 H 4.944093 6.182858 5.997402 4.953126 0.000000 41 H 4.480943 6.246827 4.716899 2.499150 4.300389 42 H 6.157126 6.977053 4.550296 5.268854 4.181595 43 H 6.855971 5.696007 6.559568 8.254986 9.370026 44 H 7.140240 8.291999 3.748074 4.555455 6.653482 45 H 8.034872 6.819067 7.355566 9.204817 11.167889 46 H 5.409835 4.671599 4.716084 6.090210 9.581979 47 H 9.745261 8.545931 8.813007 10.686231 13.296654 48 H 7.740745 6.969865 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571460 9.171472 2.215261 10.154325 0.000000 46 H 8.520655 8.399925 4.799604 8.141208 4.297877 47 H 13.147744 11.232124 4.669340 11.549317 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478875 4.305923 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): 0.2935698 0.0605567 0.0594153 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 3101.8679561561 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. ------------------------------------------------------------------------------ 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3344 2930. Error on total polarization charges = 0.01014 SCF Done: E(RM06L) = -1795.29002829 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0065 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 0.13653274D+02 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= 1.66D-12 3.33D-08 XBig12= 2.65D+02 4.34D+00. AX will form 3 AO Fock derivatives at one time. InvSVY: IOpt=1 It= 1 EMax= 0.00D+00 Solved reduced A of dimension 3 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 253.8408 Anisotropy = 136.6076 XX= 169.6958 YX= -41.0742 ZX= 82.3207 XY= -32.3597 YY= 323.5645 ZY= 27.5708 XZ= 140.9528 YZ= 36.5841 ZZ= 268.2620 Eigenvalues: 87.0853 329.5245 344.9125 2 F Isotropic = 294.0677 Anisotropy = 129.4223 XX= 231.0796 YX= -29.4082 ZX= 0.5187 XY= -29.4061 YY= 367.7765 ZY= 26.4591 XZ= 9.4879 YZ= 26.7558 ZZ= 283.3470 Eigenvalues: 223.1403 278.7136 380.3492 3 F Isotropic = 293.0108 Anisotropy = 118.9730 XX= 292.0540 YX= -20.1665 ZX= 12.8096 XY= -20.7358 YY= 358.5639 ZY= 37.4427 XZ= 13.5766 YZ= 38.9119 ZZ= 228.4144 Eigenvalues: 213.7674 292.9389 372.3261 4 O Isotropic = 276.6672 Anisotropy = 24.0741 XX= 277.3788 YX= 12.9939 ZX= -13.9315 XY= 2.0355 YY= 288.9405 ZY= -1.1757 XZ= 1.0242 YZ= 10.6506 ZZ= 263.6824 Eigenvalues: 259.3018 277.9833 292.7166 5 N Isotropic = 49.6143 Anisotropy = 128.3004 XX= 52.1952 YX= 64.4248 ZX= 9.6740 XY= 67.3061 YY= 22.5689 ZY= 51.3474 XZ= 6.6351 YZ= 56.2514 ZZ= 74.0789 Eigenvalues: -42.9566 56.6517 135.1479 6 N Isotropic = -24.8390 Anisotropy = 364.5466 XX= -225.7374 YX= -83.6999 ZX= -54.9915 XY= -68.8564 YY= 202.7543 ZY= 15.9563 XZ= -23.8890 YZ= 20.3151 ZZ= -51.5340 Eigenvalues: -245.5537 -47.1555 218.1921 7 N Isotropic = -4.5317 Anisotropy = 263.4371 XX= 33.1046 YX= 52.1404 ZX= 75.2705 XY= 81.0873 YY= -16.3933 ZY= 129.1060 XZ= 62.1800 YZ= 126.8216 ZZ= -30.3065 Eigenvalues: -151.6149 -33.0732 171.0930 8 N Isotropic = 27.4676 Anisotropy = 312.9073 XX= 33.0671 YX= 90.7006 ZX= 87.7093 XY= 71.1335 YY= 46.5481 ZY= 141.3240 XZ= 95.0127 YZ= 133.5367 ZZ= 2.7877 Eigenvalues: -117.4151 -36.2545 236.0725 9 N Isotropic = 17.5273 Anisotropy = 337.6801 XX= 173.2178 YX= 66.6894 ZX= -116.8273 XY= 66.7972 YY= -91.2429 ZY= -30.6781 XZ= -116.7001 YZ= -30.5636 ZZ= -29.3931 Eigenvalues: -107.3936 -82.6719 242.6473 10 C Isotropic = 113.5979 Anisotropy = 24.3729 XX= 114.5330 YX= 4.7950 ZX= -9.0775 XY= 4.6735 YY= 110.3045 ZY= -11.0525 XZ= -11.2035 YZ= -5.4563 ZZ= 115.9563 Eigenvalues: 103.4720 107.4752 129.8465 11 C Isotropic = 146.3326 Anisotropy = 16.0974 XX= 149.8044 YX= -2.3701 ZX= 12.2769 XY= -5.3301 YY= 151.0397 ZY= -1.5461 XZ= 5.0559 YZ= -0.9429 ZZ= 138.1538 Eigenvalues: 133.5067 148.4270 157.0642 12 C Isotropic = 135.8225 Anisotropy = 26.6126 XX= 133.8441 YX= -9.1873 ZX= 0.4438 XY= -13.9956 YY= 145.6795 ZY= 7.9556 XZ= 7.7328 YZ= 7.1531 ZZ= 127.9437 Eigenvalues: 119.6274 134.2758 153.5642 13 C Isotropic = 80.0955 Anisotropy = 129.1750 XX= 35.2730 YX= -28.1533 ZX= -3.5971 XY= -24.8884 YY= 155.2110 ZY= 22.5630 XZ= -20.7226 YZ= 23.4614 ZZ= 49.8027 Eigenvalues: 26.8762 47.1982 166.2122 14 C Isotropic = 174.5766 Anisotropy = 20.4474 XX= 173.9483 YX= -1.0301 ZX= 2.9948 XY= 0.6352 YY= 171.4035 ZY= 11.5722 XZ= 3.1912 YZ= 13.3243 ZZ= 178.3780 Eigenvalues: 161.6244 173.8972 188.2082 15 C Isotropic = 31.0671 Anisotropy = 97.5519 XX= -2.2201 YX= -14.6038 ZX= -31.2371 XY= -22.4536 YY= 90.5448 ZY= 9.0446 XZ= -0.2546 YZ= 12.0907 ZZ= 4.8767 Eigenvalues: -15.4708 12.5704 96.1018 16 C Isotropic = 46.6549 Anisotropy = 75.3457 XX= 56.6506 YX= -3.3469 ZX= -18.6702 XY= -5.0306 YY= 90.8863 ZY= 20.7775 XZ= -16.3975 YZ= 21.9870 ZZ= -7.5721 Eigenvalues: -15.7203 58.7996 96.8854 17 C Isotropic = 73.8503 Anisotropy = 162.9378 XX= 32.3413 YX= -37.1606 ZX= 21.8309 XY= -39.3769 YY= 162.5191 ZY= 45.6883 XZ= 26.0384 YZ= 45.2627 ZZ= 26.6905 Eigenvalues: -14.5271 53.6025 182.4755 18 C Isotropic = 51.3368 Anisotropy = 71.8831 XX= 10.2605 YX= -17.7475 ZX= -7.0147 XY= -14.7732 YY= 95.7062 ZY= 4.8099 XZ= -28.1843 YZ= -0.7011 ZZ= 48.0437 Eigenvalues: 1.1204 53.6312 99.2588 19 C Isotropic = 100.0301 Anisotropy = 102.3407 XX= 72.8057 YX= -22.6949 ZX= 11.8789 XY= -22.2487 YY= 157.0452 ZY= 26.3659 XZ= 10.9407 YZ= 26.8536 ZZ= 70.2393 Eigenvalues: 48.8363 82.9967 168.2572 20 C Isotropic = 93.5715 Anisotropy = 123.6061 XX= 75.5334 YX= -14.3409 ZX= -27.5444 XY= -18.0421 YY= 165.0746 ZY= 28.3442 XZ= -15.3879 YZ= 30.7179 ZZ= 40.1065 Eigenvalues: 26.8644 77.8746 175.9756 21 C Isotropic = 58.9650 Anisotropy = 95.6501 XX= 59.2331 YX= 10.0232 ZX= 42.9692 XY= 8.7935 YY= 73.2186 ZY= 48.1019 XZ= 46.2353 YZ= 33.7523 ZZ= 44.4433 Eigenvalues: -3.0898 57.2531 122.7317 22 C Isotropic = 80.8858 Anisotropy = 102.1013 XX= 51.6322 YX= -16.8910 ZX= -26.5541 XY= -15.9345 YY= 144.7210 ZY= 8.4004 XZ= -37.1437 YZ= 4.1005 ZZ= 46.3044 Eigenvalues: 16.6660 77.0381 148.9534 23 C Isotropic = 42.5616 Anisotropy = 84.7019 XX= -13.2784 YX= -18.4974 ZX= -20.6122 XY= -19.5352 YY= 92.8949 ZY= 7.9077 XZ= -18.4053 YZ= 9.0368 ZZ= 48.0684 Eigenvalues: -21.2174 49.8728 99.0295 24 C Isotropic = 68.1256 Anisotropy = 156.0378 XX= 6.9742 YX= -34.9407 ZX= 14.9813 XY= -34.8510 YY= 163.5457 ZY= 15.9129 XZ= 16.5187 YZ= 16.7148 ZZ= 33.8569 Eigenvalues: -8.8951 41.1212 172.1508 25 C Isotropic = 51.8399 Anisotropy = 99.8667 XX= 69.6970 YX= 22.0260 ZX= 18.0178 XY= 20.0573 YY= 49.2436 ZY= 59.4085 XZ= 18.5584 YZ= 59.0325 ZZ= 36.5791 Eigenvalues: -16.6494 53.7514 118.4177 26 C Isotropic = 80.0000 Anisotropy = 146.5483 XX= 68.5409 YX= -21.7176 ZX= -3.0738 XY= -22.3826 YY= 171.7119 ZY= 15.8753 XZ= -2.5554 YZ= 16.0123 ZZ= -0.2527 Eigenvalues: -1.7275 64.0287 177.6989 27 C Isotropic = 77.9132 Anisotropy = 150.2505 XX= 29.9375 YX= -26.9151 ZX= -30.1829 XY= -27.4915 YY= 171.7771 ZY= 7.8825 XZ= -30.4466 YZ= 8.0315 ZZ= 32.0248 Eigenvalues: -0.5634 56.2227 178.0802 28 C Isotropic = 71.8223 Anisotropy = 158.4281 XX= 13.9942 YX= -28.7620 ZX= -42.2307 XY= -29.8397 YY= 170.9207 ZY= 5.6863 XZ= -27.9086 YZ= 8.3219 ZZ= 30.5518 Eigenvalues: -15.6989 53.7247 177.4410 29 C Isotropic = 71.0336 Anisotropy = 158.8246 XX= 57.7818 YX= -25.0001 ZX= 11.3793 XY= -23.5448 YY= 170.1872 ZY= 20.8207 XZ= -3.7354 YZ= 17.7211 ZZ= -14.8683 Eigenvalues: -17.4016 53.5856 176.9166 30 C Isotropic = 94.1638 Anisotropy = 116.3656 XX= 37.4787 YX= -29.3150 ZX= 25.3378 XY= -29.1284 YY= 164.6074 ZY= 13.6602 XZ= 25.1897 YZ= 13.7031 ZZ= 80.4052 Eigenvalues: 18.6587 92.0918 171.7409 31 C Isotropic = 80.0425 Anisotropy = 297.9431 XX= 216.9321 YX= 58.1210 ZX= -104.4803 XY= 58.1161 YY= -12.5794 ZY= -26.6469 XZ= -104.4849 YZ= -26.6827 ZZ= 35.7747 Eigenvalues: -26.6189 -11.9248 278.6712 32 H Isotropic = 28.2664 Anisotropy = 4.8565 XX= 30.2090 YX= 0.5801 ZX= -1.2422 XY= -0.6721 YY= 25.3293 ZY= -4.0369 XZ= -1.0782 YZ= -1.4976 ZZ= 29.2609 Eigenvalues: 23.8478 29.4473 31.5041 33 H Isotropic = 28.2644 Anisotropy = 8.7243 XX= 31.2670 YX= -2.4180 ZX= 2.0649 XY= -4.0796 YY= 28.8344 ZY= -0.0582 XZ= 3.5112 YZ= 0.2018 ZZ= 24.6918 Eigenvalues: 23.3529 27.3596 34.0806 34 H Isotropic = 26.7625 Anisotropy = 3.3420 XX= 27.1591 YX= -1.8656 ZX= -1.3472 XY= -2.7129 YY= 24.9684 ZY= -0.5634 XZ= -0.7930 YZ= -1.1356 ZZ= 28.1599 Eigenvalues: 23.1890 28.1079 28.9905 35 H Isotropic = 29.6930 Anisotropy = 7.8931 XX= 29.7244 YX= 0.5688 ZX= -3.6970 XY= -0.4216 YY= 27.3055 ZY= 1.7004 XZ= -3.9493 YZ= 0.2542 ZZ= 32.0492 Eigenvalues: 26.4013 27.7227 34.9551 36 H Isotropic = 31.1067 Anisotropy = 6.4900 XX= 33.7152 YX= 0.4370 ZX= 3.0692 XY= -1.9227 YY= 30.9581 ZY= 4.0165 XZ= 3.0007 YZ= 3.4746 ZZ= 28.6467 Eigenvalues: 24.9196 32.9672 35.4333 37 H Isotropic = 30.8078 Anisotropy = 9.4562 XX= 28.1740 YX= -2.8994 ZX= 0.7326 XY= -2.1209 YY= 36.1802 ZY= 1.5682 XZ= 0.2688 YZ= 1.5725 ZZ= 28.0693 Eigenvalues: 26.7279 28.5836 37.1120 38 H Isotropic = 27.2623 Anisotropy = 20.1493 XX= 19.7284 YX= -4.0142 ZX= -2.0496 XY= -5.3995 YY= 39.0055 ZY= -5.1422 XZ= -4.2770 YZ= -2.8709 ZZ= 23.0531 Eigenvalues: 16.1787 24.9130 40.6952 39 H Isotropic = 24.2747 Anisotropy = 10.0656 XX= 26.3965 YX= 0.8278 ZX= 5.5120 XY= -0.4412 YY= 20.4694 ZY= 0.1491 XZ= 4.0784 YZ= 0.2621 ZZ= 25.9584 Eigenvalues: 20.4616 21.3775 30.9851 40 H Isotropic = 25.2829 Anisotropy = 5.3396 XX= 28.1034 YX= 1.6543 ZX= 1.1053 XY= 1.4241 YY= 22.1209 ZY= -1.0320 XZ= 1.4400 YZ= -0.4669 ZZ= 25.6244 Eigenvalues: 21.4827 25.5234 28.8426 41 H Isotropic = 25.2046 Anisotropy = 3.9407 XX= 27.4187 YX= 1.6280 ZX= 0.3169 XY= 1.3402 YY= 22.0585 ZY= -0.6557 XZ= 0.4744 YZ= -0.6640 ZZ= 26.1367 Eigenvalues: 21.5560 26.2262 27.8318 42 H Isotropic = 23.7412 Anisotropy = 6.9683 XX= 24.0405 YX= -2.8383 ZX= -1.8584 XY= -1.7781 YY= 23.7411 ZY= 2.9989 XZ= -2.5970 YZ= 1.8474 ZZ= 23.4420 Eigenvalues: 21.1615 21.6754 28.3868 43 H Isotropic = 23.9334 Anisotropy = 6.5974 XX= 28.0837 YX= 1.4713 ZX= -0.6028 XY= 1.3810 YY= 19.3263 ZY= -1.0173 XZ= 0.2983 YZ= -0.7445 ZZ= 24.3901 Eigenvalues: 18.9677 24.5009 28.3317 44 H Isotropic = 24.0061 Anisotropy = 4.5262 XX= 23.8217 YX= -2.0417 ZX= -0.9917 XY= -1.7644 YY= 25.8262 ZY= -1.2439 XZ= -0.7104 YZ= -0.8509 ZZ= 22.3704 Eigenvalues: 21.2224 23.7722 27.0236 45 H Isotropic = 23.8901 Anisotropy = 8.8269 XX= 29.3839 YX= 1.9498 ZX= -0.0906 XY= 2.1075 YY= 18.9216 ZY= -0.5878 XZ= -0.2216 YZ= -0.6516 ZZ= 23.3647 Eigenvalues: 18.4731 23.4225 29.7747 46 H Isotropic = 23.3231 Anisotropy = 9.4279 XX= 27.3894 YX= 1.7789 ZX= -2.5810 XY= 1.5470 YY= 17.5263 ZY= -1.2690 XZ= -2.9954 YZ= -1.3023 ZZ= 25.0537 Eigenvalues: 17.1589 23.2022 29.6084 47 H Isotropic = 24.0612 Anisotropy = 5.7195 XX= 24.9363 YX= 0.9664 ZX= -2.0355 XY= 0.9793 YY= 20.6821 ZY= -1.0324 XZ= -1.3329 YZ= -0.9244 ZZ= 26.5652 Eigenvalues: 20.4045 23.9049 27.8742 48 H Isotropic = 24.0198 Anisotropy = 6.4854 XX= 28.0531 YX= 1.2447 ZX= 1.0600 XY= 1.2632 YY= 20.6183 ZY= -0.0632 XZ= 0.3052 YZ= -0.2701 ZZ= 23.3881 Eigenvalues: 20.3869 23.3292 28.3435 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. 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0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000071 -0.000000 -0.000000 5 N 0.000000 0.004566 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003610 0.000000 -0.000010 0.014728 0.000001 -0.000004 7 N 0.000000 -0.045439 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038396 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000717 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000043 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002801 -0.000000 -0.000001 -0.000328 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006951 0.000000 -0.008312 -0.008672 -0.000145 -0.000128 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006104 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365043 -0.000000 0.003752 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034050 -0.037408 0.001444 0.001575 25 C 0.000000 0.404314 0.000000 -0.000000 0.000000 0.000000 26 C 0.001638 -0.000000 0.372029 0.003718 -0.024511 0.000435 27 C -0.000189 -0.000000 0.003892 0.375700 0.000513 -0.024761 28 C 0.000082 -0.000000 -0.028118 0.000478 0.376000 0.003295 29 C 0.000001 -0.000000 0.000546 -0.031728 0.003188 0.376583 30 C -0.000001 0.000000 0.002449 0.002585 -0.036488 -0.037149 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003433 -0.003619 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.458889 -0.000000 0.000428 -0.000006 0.000001 0.000000 44 H -0.000000 0.485441 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000428 -0.000000 0.533303 -0.000144 -0.003801 0.000017 46 H -0.000006 -0.000000 -0.000144 0.515013 0.000016 -0.003673 47 H 0.000001 -0.000000 -0.003801 0.000016 0.502349 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003673 -0.000137 0.503868 Mulliken charges: 1 1 S 0.294608 2 F -0.332621 3 F -0.330075 4 O -0.618216 5 N -0.264372 6 N -0.486501 7 N -0.338838 8 N -0.521524 9 N -0.535011 10 C 0.293520 11 C -0.123405 12 C -0.109124 13 C -0.022273 14 C -0.378930 15 C 0.061944 16 C 0.383400 17 C -0.156317 18 C 0.289015 19 C -0.284060 20 C -0.219450 21 C 0.251401 22 C -0.408117 23 C 0.423351 24 C 0.067409 25 C 0.205868 26 C -0.164640 27 C -0.155698 28 C -0.139174 29 C -0.133308 30 C 0.055587 31 C 0.271723 32 H 0.144713 33 H 0.182292 34 H 0.171028 35 H 0.153611 36 H 0.133321 37 H 0.143846 38 H 0.358938 39 H 0.163441 40 H 0.198318 41 H 0.179638 42 H 0.207682 43 H 0.208905 44 H 0.183608 45 H 0.158209 46 H 0.169013 47 H 0.184285 48 H 0.182982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294608 2 F -0.332621 3 F -0.330075 4 O -0.259278 5 N -0.264372 6 N -0.486501 7 N -0.338838 8 N -0.521524 9 N -0.535011 10 C 0.293520 11 C 0.021309 12 C 0.244195 13 C -0.022273 14 C 0.051848 15 C 0.061944 16 C 0.383400 17 C 0.007124 18 C 0.289015 19 C -0.085743 20 C -0.039812 21 C 0.459083 22 C -0.199211 23 C 0.423351 24 C 0.067409 25 C 0.389476 26 C -0.006430 27 C 0.013315 28 C 0.045111 29 C 0.049674 30 C 0.055587 31 C 0.271723 Electronic spatial extent (au): = 17572.5790 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5178 Y= -2.9559 Z= 5.3512 Tot= 8.2352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.1398 YY= -188.2861 ZZ= -166.1660 XY= 0.0393 XZ= 27.9629 YZ= -4.8852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6092 YY= 16.2446 ZZ= 38.3646 XY= 0.0393 XZ= 27.9629 YZ= -4.8852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -682.2110 YYY= 23.4661 ZZZ= -35.8142 XYY= 10.5483 XXY= -109.3236 XXZ= 237.5034 XZZ= -28.4062 YZZ= 14.7728 YYZ= -38.0020 XYZ= 32.1981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27081.3606 YYYY= -2551.6822 ZZZZ= -1998.9593 XXXY= -52.0525 XXXZ= 1968.9031 YYYX= 541.4940 YYYZ= -38.6635 ZZZX= 119.6813 ZZZY= 54.1082 XXYY= -3837.4770 XXZZ= -3532.8431 YYZZ= -785.2815 XXYZ= 20.0357 YYXZ= 75.2237 ZZXY= 52.4798 N-N= 3.101867956156D+03 E-N=-1.040603592454D+04 KE= 1.783671280189D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L\6-31G(d,p)\C22H17F2N5O1S1\ JACOL\02-Jul-2023\0\\# M06L/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, sol vent=dmso)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso _NMR\\0,1\S,0,0.762187,-1.455631,2.590381\F,0,-3.561666,-1.047582,1.71 891\F,0,-6.947796,-0.992666,-1.521984\O,0,-0.80776,0.398528,-1.194513\ N,0,-2.257175,1.996787,0.867204\N,0,1.600883,-1.023178,0.196057\N,0,-2 .03086,2.790811,-0.214904\N,0,-3.938694,3.410094,0.846407\N,0,8.794534 ,0.586768,-1.735846\C,0,-1.523915,-0.145691,-0.105719\C,0,-0.842179,-1 .50084,0.250645\C,0,-1.428439,0.829435,1.090158\C,0,-2.985915,-0.38674 6,-0.484977\C,0,-0.76011,-2.410688,-0.97028\C,0,0.517466,-1.308913,0.8 58055\C,0,-3.939334,-0.824392,0.434778\C,0,-3.439294,-0.162855,-1.7868 55\C,0,2.690351,-0.894904,1.029995\C,0,-5.271853,-1.03524,0.121278\C,0 ,-4.765944,-0.361746,-2.155279\C,0,-3.400446,2.371652,1.469802\C,0,2.4 1839,-1.093081,2.364941\C,0,-5.660448,-0.795985,-1.18887\C,0,3.99859,- 0.57651,0.455489\C,0,-3.068674,3.618148,-0.172204\C,0,5.138368,-0.4259 63,1.262438\C,0,4.132249,-0.415486,-0.932904\C,0,6.369734,-0.127332,0. 707191\C,0,5.359253,-0.116864,-1.500658\C,0,6.491203,0.029707,-0.68363 3\C,0,7.755721,0.335793,-1.260863\H,0,-1.480742,-1.96985,1.007717\H,0, -0.388571,1.150084,1.200261\H,0,-1.755647,0.368898,2.023098\H,0,-0.120 342,-1.965571,-1.733712\H,0,-1.75228,-2.572955,-1.399085\H,0,-0.343099 ,-3.381672,-0.694407\H,0,-1.067925,1.33459,-1.263359\H,0,-2.718021,0.1 72072,-2.524617\H,0,-5.97599,-1.370747,0.872264\H,0,-5.105991,-0.18576 6,-3.169056\H,0,-3.78417,1.870328,2.347762\H,0,3.092612,-1.056655,3.20 8756\H,0,-3.189261,4.403717,-0.904962\H,0,5.064149,-0.542775,2.339073\ H,0,3.25412,-0.529261,-1.55905\H,0,7.242932,-0.013657,1.340672\H,0,5.4 51397,0.004609,-2.574815\\Version=ES64L-G16RevA.03\HF=-1795.2900283\RM SD=5.357e-09\Dipole=-2.1708533,-1.1629527,2.1053395\Quadrupole=-40.600 5835,12.0774437,28.5231399,0.0291884,20.7897486,-3.6319921\PG=C01 [X(C 22H17F2N5O1S1)]\\@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 33 minutes 55.1 seconds. Elapsed time: 0 days 0 hours 8 minutes 43.9 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 17:17:18 2023.