Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38430.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= 38432. 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=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=-53/1,2,3,8; 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; -------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform_NMR -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75558 -1.46485 2.59033 F -3.55875 -1.02903 1.727 F -6.95212 -0.99221 -1.50663 O -0.8092 0.38808 -1.20497 N -2.24622 1.99753 0.85843 N 1.59834 -1.02674 0.1983 N -2.02485 2.78706 -0.22772 N -3.92605 3.41337 0.84236 N 8.78718 0.60462 -1.72922 C -1.52231 -0.1493 -0.11212 C -0.84369 -1.50574 0.24613 C -1.41849 0.82972 1.07987 C -2.9865 -0.3883 -0.48428 C -0.75831 -2.41377 -0.97588 C 0.51442 -1.31523 0.8567 C -3.93891 -0.81535 0.4411 C -3.4423 -0.17464 -1.78698 C 2.68626 -0.89861 1.03371 C -5.2727 -1.0251 0.13272 C -4.77022 -0.37313 -2.15042 C -3.3863 2.37669 1.46564 C 2.41229 -1.09934 2.36782 C -5.66428 -0.7962 -1.17853 C 3.99419 -0.57652 0.46023 C -3.06131 3.61613 -0.18143 C 5.13739 -0.44329 1.26481 C 4.12297 -0.3942 -0.92571 C 6.36776 -0.14011 0.70962 C 5.34924 -0.09089 -1.49282 C 6.48496 0.03883 -0.67863 C 7.74904 0.34975 -1.25545 H -1.48515 -1.97375 1.00176 H -0.37694 1.1481 1.18158 H -1.74045 0.37254 2.01645 H -0.11362 -1.96741 -1.73429 H -1.74882 -2.5724 -1.40997 H -0.34451 -3.38625 -0.70032 H -1.06117 1.32643 -1.27289 H -2.72052 0.15144 -2.52827 H -5.97626 -1.35192 0.88807 H -5.1127 -0.20512 -3.16473 H -3.76679 1.87833 2.34679 H 3.08552 -1.06235 3.21243 H -3.18482 4.39962 -0.91585 H 5.06662 -0.5786 2.3397 H 3.24124 -0.49471 -1.54913 H 7.24444 -0.03999 1.3407 H 5.43842 0.04763 -2.56521 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464854 2.590328 2 9 0 -3.558749 -1.029027 1.726995 3 9 0 -6.952119 -0.992212 -1.506634 4 8 0 -0.809199 0.388078 -1.204971 5 7 0 -2.246223 1.997529 0.858425 6 7 0 1.598336 -1.026741 0.198297 7 7 0 -2.024848 2.787057 -0.227722 8 7 0 -3.926047 3.413371 0.842357 9 7 0 8.787179 0.604618 -1.729220 10 6 0 -1.522311 -0.149298 -0.112120 11 6 0 -0.843690 -1.505744 0.246129 12 6 0 -1.418486 0.829718 1.079867 13 6 0 -2.986495 -0.388299 -0.484280 14 6 0 -0.758306 -2.413765 -0.975879 15 6 0 0.514418 -1.315229 0.856704 16 6 0 -3.938906 -0.815346 0.441100 17 6 0 -3.442296 -0.174643 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132717 20 6 0 -4.770223 -0.373125 -2.150415 21 6 0 -3.386298 2.376690 1.465644 22 6 0 2.412291 -1.099338 2.367822 23 6 0 -5.664277 -0.796204 -1.178533 24 6 0 3.994188 -0.576521 0.460229 25 6 0 -3.061314 3.616128 -0.181433 26 6 0 5.137385 -0.443289 1.264813 27 6 0 4.122971 -0.394203 -0.925711 28 6 0 6.367763 -0.140111 0.709615 29 6 0 5.349235 -0.090888 -1.492823 30 6 0 6.484964 0.038834 -0.678633 31 6 0 7.749042 0.349753 -1.255452 32 1 0 -1.485153 -1.973752 1.001759 33 1 0 -0.376944 1.148104 1.181584 34 1 0 -1.740452 0.372541 2.016446 35 1 0 -0.113622 -1.967406 -1.734287 36 1 0 -1.748816 -2.572398 -1.409968 37 1 0 -0.344514 -3.386253 -0.700315 38 1 0 -1.061173 1.326428 -1.272890 39 1 0 -2.720520 0.151439 -2.528266 40 1 0 -5.976264 -1.351920 0.888065 41 1 0 -5.112699 -0.205122 -3.164731 42 1 0 -3.766787 1.878330 2.346794 43 1 0 3.085523 -1.062349 3.212431 44 1 0 -3.184823 4.399619 -0.915850 45 1 0 5.066617 -0.578600 2.339704 46 1 0 3.241243 -0.494713 -1.549130 47 1 0 7.244445 -0.039993 1.340699 48 1 0 5.438421 0.047634 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421390 0.000000 3 F 8.741685 4.687502 0.000000 4 O 4.504017 4.261999 6.303306 0.000000 5 N 4.898814 3.411331 6.056196 2.985460 0.000000 6 N 2.573713 5.378889 8.718845 3.125236 4.935850 7 N 5.809553 4.553709 6.340070 2.861454 1.360910 8 N 6.983558 4.544490 5.838153 4.801947 2.196970 9 N 9.351356 12.924247 15.821660 9.613126 11.418059 10 C 3.771297 2.881553 5.669038 1.411249 2.464726 11 C 2.838061 3.129180 6.375641 2.386094 3.822947 12 C 3.503298 2.907651 6.374207 2.405569 1.448436 13 C 4.961379 2.372287 4.139576 2.421317 2.836024 14 C 3.988747 4.131042 6.376977 2.811654 5.003807 15 C 1.756701 4.174926 7.838296 2.983910 4.312251 16 C 5.203768 1.357831 3.592270 3.735351 3.309320 17 C 6.200611 3.618223 3.614674 2.754739 3.625890 18 C 2.543859 6.284723 9.967968 4.345741 5.722560 19 C 6.524825 2.340805 2.347126 4.869223 4.338493 20 C 7.362131 4.114874 2.357624 4.142826 4.587341 21 C 5.759991 3.420081 5.735766 4.210487 1.346198 22 C 1.711086 6.005741 10.134844 5.035400 5.794016 23 C 7.474351 3.595768 1.343356 4.997500 4.861814 24 C 3.976816 7.671787 11.129375 5.174540 6.762176 25 C 6.933086 5.046484 6.175056 4.066935 2.089388 26 C 4.690505 8.728084 12.415246 6.492524 7.787195 27 C 4.984794 8.151606 11.106426 5.001625 7.033502 28 C 6.065366 10.018027 13.529859 7.446704 8.876509 29 C 6.297746 9.518378 12.334338 6.183735 8.220756 30 C 6.765580 10.382849 13.501994 7.321463 9.079243 31 C 8.184827 11.775490 14.764420 8.558476 10.348380 32 H 2.793456 2.391291 6.094520 3.302243 4.046090 33 H 3.177217 3.893746 7.418921 2.541678 2.078499 34 H 3.152065 2.313953 6.437089 3.353357 2.058495 35 H 4.439635 4.972919 6.911430 2.512431 5.195272 36 H 4.847783 3.936799 5.438814 3.112768 5.126134 37 H 3.966145 4.666868 7.074039 3.836168 5.918723 38 H 5.100616 4.559097 6.335138 0.973963 2.529273 39 H 6.394971 4.494816 4.500900 2.336719 3.886217 40 H 6.944647 2.579233 2.610798 5.840116 5.013272 41 H 8.315304 5.198323 2.598512 4.765780 5.408710 42 H 5.629206 2.979959 5.765003 4.856255 2.131095 43 H 2.444929 6.808376 11.091833 6.065149 6.582683 44 H 7.887463 6.049351 6.604043 4.671150 3.130345 45 H 4.408325 8.658824 12.625981 6.929964 7.893558 46 H 4.924919 7.566927 10.205584 4.159789 6.489983 47 H 6.759972 10.855248 14.510564 8.457237 9.718892 48 H 7.127150 10.026531 12.479077 6.403040 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131822 13.271331 0.000000 10 C 3.256486 2.981290 4.402452 10.462743 0.000000 11 C 2.489020 4.477478 5.835590 10.055310 1.558465 12 C 3.650318 2.430769 3.608259 10.587598 1.545990 13 C 4.679123 3.327683 4.134661 11.880874 1.529529 14 C 2.975951 5.404851 6.877214 10.039644 2.541180 15 C 1.300617 4.944957 6.486724 8.877578 2.538953 16 C 5.546593 4.133793 4.247731 12.987680 2.567022 17 C 5.484101 3.634846 4.474512 12.254413 2.547967 18 C 1.377644 6.113088 7.896350 6.864017 4.425656 19 C 6.871349 5.021059 4.692241 14.275959 3.859067 20 C 6.819253 4.606580 4.899681 13.599137 3.841052 21 C 6.167340 2.211207 1.324584 12.709876 3.513460 22 C 2.318325 6.444309 7.928815 7.767137 4.746976 23 C 7.395563 5.195117 4.982566 14.529630 4.325691 24 C 2.451818 6.929338 8.876676 5.400142 5.562541 25 C 6.588836 1.328067 1.355367 12.322809 4.068386 26 C 3.742024 7.997523 9.858909 4.835632 6.806903 27 C 2.835010 6.957247 9.078016 4.837159 5.708863 28 C 4.878011 8.937720 10.890701 3.515126 7.932755 29 C 4.219591 8.016243 10.186449 3.515547 7.009130 30 C 5.077754 8.953935 11.049437 2.593075 8.029495 31 C 6.468331 10.125493 12.251296 1.169248 9.354905 32 H 3.324197 4.946534 5.916457 10.937415 2.137929 33 H 3.098150 2.718069 4.224055 9.630644 2.160738 34 H 4.051069 3.308634 3.924533 11.176533 2.202429 35 H 2.747823 5.341109 7.080003 9.264966 2.814489 36 H 4.022313 5.495240 6.755941 11.009203 2.758102 37 H 3.185823 6.415343 7.838501 10.018658 3.494432 38 H 3.843798 2.038255 4.127603 9.885306 1.933340 39 H 5.241638 3.566924 4.842994 11.544305 2.713652 40 H 7.612889 5.830077 5.187820 15.120763 4.720632 41 H 7.551358 5.207109 5.527964 13.997249 4.713007 42 H 6.468386 3.238560 2.155237 13.260403 3.898103 43 H 3.361249 7.264191 8.649360 7.727068 5.754862 44 H 7.318833 2.102241 2.147880 12.585406 4.909437 45 H 4.100662 8.258826 9.952180 5.639036 7.043416 46 H 2.456766 6.344119 8.506608 5.656710 4.987560 47 H 5.844425 9.816922 11.702733 3.495705 8.886993 48 H 4.851549 8.286657 10.518222 3.496183 7.382970 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861843 2.486960 0.000000 16 C 3.177267 3.076813 1.394914 3.831317 4.500523 17 C 3.557823 3.650116 1.396576 3.588224 4.893422 18 C 3.667344 4.454004 5.894473 4.266047 2.218509 19 C 4.456457 4.380916 2.452130 4.851507 5.839440 20 C 4.737500 4.807878 2.440885 4.651798 6.152866 21 C 4.798475 2.532633 3.406936 5.984633 5.405244 22 C 3.907449 4.478274 6.147109 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169731 6.525937 24 C 4.930959 5.626589 7.046805 5.293777 3.579341 25 C 5.597699 3.471864 4.016559 6.503430 6.179148 26 C 6.159528 6.680883 8.310221 6.607772 4.722145 27 C 5.222686 6.018976 7.123160 5.282803 4.128795 28 C 7.354239 7.855147 9.433405 7.667545 5.971950 29 C 6.586205 7.298513 8.401786 6.554773 5.513143 30 C 7.546527 8.135253 9.483077 7.653010 6.311748 31 C 8.918108 9.472468 10.788474 8.949311 7.718365 32 H 1.096122 2.805350 2.641212 2.152434 2.110208 33 H 2.852339 1.093858 3.456211 4.181745 2.639713 34 H 2.732427 1.090804 2.895709 4.205011 3.045982 35 H 2.160597 4.176845 3.508489 1.090888 2.744632 36 H 2.167870 4.228805 2.675637 1.093027 3.441003 37 H 2.163619 4.700731 4.001807 1.092196 2.729691 38 H 3.221167 2.431020 2.696119 3.764172 3.741124 39 H 3.737113 3.895379 2.130713 3.583359 4.906522 40 H 5.174849 5.056646 3.427917 5.641710 6.490861 41 H 5.616941 5.721426 3.426239 5.350693 7.004907 42 H 4.940571 2.866916 3.709642 6.205900 5.545079 43 H 4.943102 5.330464 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232827 7.034616 45 H 6.338326 6.754784 8.536024 6.949147 4.844009 46 H 4.575130 5.511698 6.319015 4.473005 3.727849 47 H 8.292433 8.710385 10.398269 8.662872 6.866858 48 H 7.055604 7.804835 8.689047 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370960 0.000000 18 C 6.652134 6.785246 0.000000 19 C 1.384957 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124892 2.426984 0.000000 21 C 3.397670 4.134245 6.913036 4.111862 4.748959 22 C 6.643088 7.238343 1.376664 8.003767 8.516476 23 C 2.366534 2.386157 8.639208 1.387481 1.386681 24 C 7.936711 7.778993 1.464004 9.283518 9.147225 25 C 4.560228 4.134352 7.409047 5.150724 4.765648 26 C 9.121183 9.110243 2.503749 10.487613 10.479952 27 C 8.187759 7.617300 2.481513 9.476125 8.977151 28 C 10.332254 10.122817 3.772778 11.688302 11.501687 29 C 9.514960 8.796849 3.758622 10.786132 10.144728 30 C 10.518578 9.991221 4.270960 11.833550 11.358481 31 C 11.867766 11.216218 5.694776 13.167498 12.572013 32 H 2.770766 3.852824 4.307854 4.000085 4.825960 33 H 4.134129 4.467483 3.687017 5.458148 5.719900 34 H 2.953979 4.202585 4.709282 4.240121 5.205599 35 H 4.548884 3.781117 4.079639 5.566841 4.939517 36 H 3.363061 2.959601 5.333197 4.146294 3.809720 37 H 4.564213 4.592551 4.287281 5.527747 5.546948 38 H 3.975714 2.861337 4.930965 5.024181 4.173198 39 H 3.352055 1.084803 6.559230 3.870233 2.149237 40 H 2.153722 3.868182 8.675595 1.082756 3.412468 41 H 3.840857 2.165497 8.884342 3.401637 1.083675 42 H 3.304116 4.626885 7.146842 3.949663 5.128433 43 H 7.555388 8.270099 2.221047 8.907633 9.536660 44 H 5.441123 4.663585 8.145034 5.906466 5.178487 45 H 9.206530 9.465426 2.733888 10.581665 10.815119 46 H 7.457772 6.695425 2.672490 8.694662 8.034918 47 H 11.246234 11.135840 4.648500 12.613825 12.516034 48 H 9.885187 8.917522 4.628395 11.097644 10.225728 21 22 23 24 25 21 C 0.000000 22 C 6.820581 0.000000 23 C 4.716791 8.826068 0.000000 24 C 8.012733 2.532715 9.798967 0.000000 25 C 2.086788 7.661245 5.219032 8.232262 0.000000 26 C 8.980300 3.012170 11.080180 1.404281 9.262244 27 C 8.353774 3.777698 9.798763 1.403800 8.261395 28 C 10.101860 4.394943 12.196948 2.426212 10.188758 29 C 9.547304 4.954512 11.040548 2.426191 9.284344 30 C 10.368477 5.211812 12.188160 2.807068 10.206648 31 C 11.640818 6.611270 13.462402 4.230895 11.344008 32 H 4.770313 4.221469 4.858536 5.680553 5.927140 33 H 3.262871 3.773326 6.107895 4.754101 3.892917 34 H 2.651189 4.419861 5.193290 6.017360 4.134756 35 H 6.310399 4.895005 5.700030 4.860511 6.502007 36 H 5.953483 5.810027 4.305724 6.361074 6.444362 37 H 6.866975 4.716293 5.936070 5.297716 7.528850 38 H 3.742836 5.586061 5.069816 5.672882 3.230258 39 H 4.620208 7.202907 3.374242 7.385684 4.198552 40 H 4.576467 8.521815 2.162633 10.009705 5.858520 41 H 5.575535 9.382656 2.144434 9.808856 5.264048 42 H 1.081462 6.859151 4.814720 8.355726 3.147946 43 H 7.534104 1.080728 9.793385 2.938761 8.437421 44 H 3.131189 8.505805 5.763096 8.842724 1.080963 45 H 8.997194 2.705070 11.295018 2.163916 9.487631 46 H 7.826756 4.049104 8.918325 2.147357 7.647995 47 H 10.902691 5.052416 13.173970 3.409877 11.040506 48 H 9.977374 5.899818 11.220733 3.410086 9.521662 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413585 2.414038 1.404632 1.403429 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069441 7.515116 8.390291 33 H 5.739972 5.202753 6.882828 6.440239 7.195601 34 H 6.966719 6.604840 8.228838 7.924228 8.662117 35 H 6.236233 4.591022 7.163799 5.781214 6.977159 36 H 7.688129 6.281474 8.734272 7.519780 8.668824 37 H 6.524874 5.381597 7.588149 6.626181 7.640253 38 H 6.927767 5.473249 7.827525 6.568903 7.678230 39 H 8.745732 7.049771 9.652241 8.139522 9.390142 40 H 11.157094 10.305414 12.404649 11.641553 12.636097 41 H 11.168787 9.505081 12.116757 10.595300 11.863641 42 H 9.265251 8.838664 10.462484 10.085749 10.845983 43 H 2.895961 4.318210 4.229387 5.311077 5.282914 44 H 9.872598 8.739833 10.700616 9.660626 10.610254 45 H 1.085683 3.404028 2.131301 3.873758 3.391650 46 H 3.393564 1.084527 3.873345 2.147062 3.400612 47 H 2.146650 3.873716 1.084833 3.409290 2.158872 48 H 3.873078 2.147929 3.409315 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521042 3.317597 0.000000 34 H 10.037745 2.569019 1.776977 0.000000 35 H 8.210968 3.060569 4.275283 4.710618 0.000000 36 H 9.938418 2.498864 4.737120 4.518080 1.773431 37 H 8.931493 2.488629 4.909479 4.843342 1.770744 38 H 8.864203 4.030506 2.554293 3.491569 3.458335 39 H 10.548512 4.301586 4.499853 4.654442 3.451930 40 H 13.995513 4.535381 6.139109 4.710532 6.451831 41 H 13.014516 5.800585 6.568794 6.208892 5.490226 42 H 12.162526 4.674774 3.658139 2.546088 6.692572 43 H 6.610932 5.158372 4.582480 5.174874 5.960174 44 H 11.664740 6.869204 4.780770 5.186707 7.116258 45 H 4.580654 6.830976 5.827101 6.880796 6.735062 46 H 4.595609 5.570764 4.821506 6.187305 3.668546 47 H 2.673298 8.947636 7.715080 9.019711 8.204365 48 H 2.673148 8.046439 7.004855 8.522523 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961374 4.801125 0.000000 39 H 3.100659 4.637033 2.389561 0.000000 40 H 4.964055 6.195004 6.000116 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299540 42 H 6.163964 6.979446 4.552698 5.276650 4.176625 43 H 6.856942 5.698707 6.558921 8.254636 9.359621 44 H 7.135495 8.290574 3.752582 4.567548 6.642774 45 H 8.030280 6.812119 7.364087 9.212469 11.164699 46 H 5.407109 4.683924 4.680133 6.076087 9.572730 47 H 9.739507 8.541399 8.813696 10.691401 13.293351 48 H 7.736636 6.979381 6.749084 8.159685 12.007453 41 42 43 44 45 41 H 0.000000 42 H 6.043936 0.000000 43 H 10.421798 7.506735 0.000000 44 H 5.475200 4.164184 9.284021 0.000000 45 H 11.578289 9.168728 2.218197 10.171900 0.000000 46 H 8.513658 8.361940 4.797804 8.102460 4.296750 47 H 13.153903 11.222273 4.673888 11.557327 2.455818 48 H 10.571161 10.593164 6.336353 9.799006 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 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): 0.2935729 0.0606676 0.0594685 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 3102.6126983189 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3219 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1353 250. Error on total polarization charges = 0.00821 SCF Done: E(RM06L) = -1795.28599522 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 0.13613290D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 2.64D+02 4.29D+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 = 256.3527 Anisotropy = 139.4511 XX= 171.9901 YX= -40.9917 ZX= 84.6803 XY= -31.1986 YY= 324.0678 ZY= 25.9246 XZ= 142.3190 YZ= 36.5035 ZZ= 273.0003 Eigenvalues: 88.7620 330.9761 349.3202 2 F Isotropic = 294.8051 Anisotropy = 127.7558 XX= 232.0022 YX= -28.5121 ZX= 1.0516 XY= -28.3357 YY= 368.2346 ZY= 25.3837 XZ= 10.1918 YZ= 25.7813 ZZ= 284.1785 Eigenvalues: 224.3276 280.1121 379.9756 3 F Isotropic = 292.1397 Anisotropy = 120.5521 XX= 290.5328 YX= -20.1332 ZX= 12.8427 XY= -20.6073 YY= 359.3808 ZY= 36.6293 XZ= 13.6404 YZ= 38.0768 ZZ= 226.5053 Eigenvalues: 212.4945 291.4167 372.5077 4 O Isotropic = 276.2946 Anisotropy = 24.4829 XX= 276.9222 YX= 13.2929 ZX= -14.0469 XY= 2.2354 YY= 288.6706 ZY= -1.1920 XZ= 0.9241 YZ= 11.0250 ZZ= 263.2912 Eigenvalues: 258.6983 277.5691 292.6166 5 N Isotropic = 50.2635 Anisotropy = 127.4954 XX= 52.9849 YX= 64.6088 ZX= 9.4010 XY= 67.7145 YY= 23.1824 ZY= 50.6854 XZ= 6.2251 YZ= 55.5142 ZZ= 74.6231 Eigenvalues: -42.3022 57.8322 135.2604 6 N Isotropic = -26.1291 Anisotropy = 366.0793 XX= -228.2487 YX= -84.7130 ZX= -55.7446 XY= -70.5957 YY= 201.9692 ZY= 16.3774 XZ= -24.4407 YZ= 20.6518 ZZ= -52.1078 Eigenvalues: -248.5900 -47.7211 217.9238 7 N Isotropic = -4.7590 Anisotropy = 263.7957 XX= 34.1878 YX= 53.0276 ZX= 75.0457 XY= 82.2792 YY= -16.2427 ZY= 128.7272 XZ= 61.6154 YZ= 126.5271 ZZ= -32.2223 Eigenvalues: -152.1902 -33.1916 171.1047 8 N Isotropic = 26.0178 Anisotropy = 315.2045 XX= 33.5520 YX= 91.9798 ZX= 88.0457 XY= 72.1443 YY= 45.9445 ZY= 142.1319 XZ= 95.6376 YZ= 134.2439 ZZ= -1.4430 Eigenvalues: -120.8950 -37.2056 236.1542 9 N Isotropic = 13.9120 Anisotropy = 342.6493 XX= 171.4978 YX= 68.3027 ZX= -118.6538 XY= 68.3822 YY= -94.7803 ZY= -31.6511 XZ= -118.5984 YZ= -31.6694 ZZ= -34.9817 Eigenvalues: -111.6175 -88.9915 242.3448 10 C Isotropic = 113.6880 Anisotropy = 24.2641 XX= 114.7003 YX= 4.6314 ZX= -8.9816 XY= 4.5191 YY= 110.2065 ZY= -11.1023 XZ= -11.2046 YZ= -5.4109 ZZ= 116.1574 Eigenvalues: 103.5147 107.6853 129.8641 11 C Isotropic = 146.0486 Anisotropy = 16.0189 XX= 149.5130 YX= -2.3107 ZX= 12.2366 XY= -5.2938 YY= 150.6489 ZY= -1.7678 XZ= 4.9032 YZ= -1.0149 ZZ= 137.9839 Eigenvalues: 133.4012 148.0168 156.7278 12 C Isotropic = 135.7880 Anisotropy = 26.4620 XX= 133.9154 YX= -9.0633 ZX= 0.4124 XY= -13.8366 YY= 145.6543 ZY= 7.9396 XZ= 7.6836 YZ= 7.0481 ZZ= 127.7944 Eigenvalues: 119.7142 134.2205 153.4293 13 C Isotropic = 80.1284 Anisotropy = 129.0622 XX= 35.2148 YX= -27.7605 ZX= -3.0923 XY= -24.6414 YY= 155.7988 ZY= 21.4238 XZ= -20.3649 YZ= 22.6130 ZZ= 49.3717 Eigenvalues: 27.0516 47.1638 166.1699 14 C Isotropic = 174.5913 Anisotropy = 20.4059 XX= 173.9347 YX= -1.0804 ZX= 3.0463 XY= 0.6029 YY= 171.4019 ZY= 11.5325 XZ= 3.2607 YZ= 13.2408 ZZ= 178.4371 Eigenvalues: 161.6798 173.8988 188.1952 15 C Isotropic = 31.3364 Anisotropy = 96.4163 XX= -0.9449 YX= -14.3469 ZX= -31.5572 XY= -22.3153 YY= 90.0542 ZY= 8.8213 XZ= -0.2540 YZ= 12.2105 ZZ= 4.9000 Eigenvalues: -14.7764 13.1718 95.6140 16 C Isotropic = 46.7422 Anisotropy = 74.9313 XX= 56.7081 YX= -3.2481 ZX= -18.7904 XY= -4.8267 YY= 91.1384 ZY= 19.9494 XZ= -16.5099 YZ= 21.0803 ZZ= -7.6197 Eigenvalues: -15.5162 59.0465 96.6965 17 C Isotropic = 73.7074 Anisotropy = 163.0948 XX= 31.9952 YX= -36.5476 ZX= 22.1786 XY= -38.7061 YY= 163.4430 ZY= 44.6417 XZ= 26.4711 YZ= 44.0650 ZZ= 25.6842 Eigenvalues: -14.6776 53.3627 182.4373 18 C Isotropic = 50.9908 Anisotropy = 71.7898 XX= 10.1447 YX= -17.8672 ZX= -7.2344 XY= -15.1679 YY= 95.2438 ZY= 4.2321 XZ= -28.7044 YZ= -0.8644 ZZ= 47.5839 Eigenvalues: 0.6070 53.5148 98.8507 19 C Isotropic = 100.1839 Anisotropy = 101.8985 XX= 72.9799 YX= -22.2335 ZX= 12.2859 XY= -21.7946 YY= 157.5205 ZY= 25.5459 XZ= 11.3801 YZ= 26.0364 ZZ= 70.0514 Eigenvalues: 48.9994 83.4361 168.1163 20 C Isotropic = 93.5104 Anisotropy = 123.4801 XX= 75.3414 YX= -14.2339 ZX= -27.4367 XY= -17.8138 YY= 165.5430 ZY= 27.3492 XZ= -15.2718 YZ= 29.6506 ZZ= 39.6468 Eigenvalues: 26.8041 77.8966 175.8305 21 C Isotropic = 59.2854 Anisotropy = 94.4809 XX= 60.0690 YX= 9.7178 ZX= 42.8972 XY= 8.3191 YY= 74.0082 ZY= 47.5666 XZ= 46.3496 YZ= 32.9319 ZZ= 43.7791 Eigenvalues: -2.9644 58.5480 122.2727 22 C Isotropic = 81.9521 Anisotropy = 99.9615 XX= 52.9632 YX= -16.6891 ZX= -26.6757 XY= -15.3704 YY= 144.5243 ZY= 7.8165 XZ= -37.0799 YZ= 3.7499 ZZ= 48.3687 Eigenvalues: 18.3401 78.9230 148.5930 23 C Isotropic = 42.5459 Anisotropy = 85.1203 XX= -13.4869 YX= -18.4178 ZX= -20.2791 XY= -19.3677 YY= 93.3771 ZY= 7.7639 XZ= -17.9672 YZ= 8.8831 ZZ= 47.7476 Eigenvalues: -21.2115 49.5565 99.2928 24 C Isotropic = 68.5259 Anisotropy = 155.4923 XX= 7.2552 YX= -34.4247 ZX= 14.5654 XY= -34.2866 YY= 163.2827 ZY= 18.5129 XZ= 16.3005 YZ= 18.7234 ZZ= 35.0397 Eigenvalues: -8.4638 41.8539 172.1874 25 C Isotropic = 51.7790 Anisotropy = 99.4945 XX= 69.9305 YX= 22.2745 ZX= 17.7332 XY= 20.3839 YY= 49.4375 ZY= 59.0457 XZ= 18.1504 YZ= 58.7731 ZZ= 35.9688 Eigenvalues: -16.5981 53.8264 118.1086 26 C Isotropic = 80.3315 Anisotropy = 145.5182 XX= 69.2870 YX= -20.9787 ZX= -3.3771 XY= -20.7876 YY= 171.1075 ZY= 19.1427 XZ= -2.9308 YZ= 19.0682 ZZ= 0.6000 Eigenvalues: -1.5248 65.1757 177.3436 27 C Isotropic = 77.5842 Anisotropy = 150.6968 XX= 28.8741 YX= -25.9289 ZX= -30.7056 XY= -26.3505 YY= 171.6271 ZY= 10.7039 XZ= -30.6325 YZ= 10.5992 ZZ= 32.2513 Eigenvalues: -0.9924 55.6963 178.0487 28 C Isotropic = 72.1649 Anisotropy = 157.5148 XX= 13.8769 YX= -27.2921 ZX= -42.5201 XY= -28.5695 YY= 170.6489 ZY= 8.1975 XZ= -28.4939 YZ= 10.6654 ZZ= 31.9687 Eigenvalues: -15.2067 54.5265 177.1747 29 C Isotropic = 71.1684 Anisotropy = 158.3091 XX= 57.8927 YX= -24.6208 ZX= 10.8405 XY= -22.9055 YY= 169.4969 ZY= 23.8376 XZ= -4.1093 YZ= 20.7883 ZZ= -13.8845 Eigenvalues: -17.0883 53.8856 176.7078 30 C Isotropic = 93.4061 Anisotropy = 117.6913 XX= 36.2081 YX= -29.4942 ZX= 25.2745 XY= -29.4638 YY= 164.3838 ZY= 15.1406 XZ= 25.0291 YZ= 15.2160 ZZ= 79.6263 Eigenvalues: 17.2352 91.1161 171.8669 31 C Isotropic = 80.8270 Anisotropy = 297.7562 XX= 217.4106 YX= 58.8495 ZX= -104.2050 XY= 58.8346 YY= -11.1442 ZY= -27.1711 XZ= -104.1298 YZ= -27.2124 ZZ= 36.2147 Eigenvalues: -25.6171 -11.2330 279.3312 32 H Isotropic = 28.3342 Anisotropy = 4.7792 XX= 30.2627 YX= 0.5658 ZX= -1.2178 XY= -0.7316 YY= 25.4122 ZY= -4.0227 XZ= -1.0460 YZ= -1.4795 ZZ= 29.3278 Eigenvalues: 23.9366 29.5456 31.5204 33 H Isotropic = 28.2854 Anisotropy = 8.7316 XX= 31.3113 YX= -2.4084 ZX= 2.0341 XY= -4.0723 YY= 28.8791 ZY= -0.1301 XZ= 3.4529 YZ= 0.1897 ZZ= 24.6659 Eigenvalues: 23.3954 27.3544 34.1065 34 H Isotropic = 26.8233 Anisotropy = 3.3516 XX= 27.2548 YX= -1.9101 ZX= -1.3028 XY= -2.7907 YY= 25.0296 ZY= -0.5546 XZ= -0.7664 YZ= -1.1069 ZZ= 28.1854 Eigenvalues: 23.2221 28.1900 29.0577 35 H Isotropic = 29.6093 Anisotropy = 7.8953 XX= 29.6648 YX= 0.5861 ZX= -3.7371 XY= -0.3785 YY= 27.2324 ZY= 1.6737 XZ= -3.9583 YZ= 0.2223 ZZ= 31.9308 Eigenvalues: 26.3017 27.6534 34.8728 36 H Isotropic = 31.1131 Anisotropy = 6.5126 XX= 33.6680 YX= 0.4132 ZX= 3.1094 XY= -1.9601 YY= 30.9484 ZY= 4.0552 XZ= 3.0646 YZ= 3.4483 ZZ= 28.7229 Eigenvalues: 24.9174 32.9671 35.4548 37 H Isotropic = 30.8318 Anisotropy = 9.4498 XX= 28.1787 YX= -2.8885 ZX= 0.7321 XY= -2.1211 YY= 36.1997 ZY= 1.5919 XZ= 0.2895 YZ= 1.5768 ZZ= 28.1171 Eigenvalues: 26.7384 28.6254 37.1317 38 H Isotropic = 27.2566 Anisotropy = 20.1034 XX= 19.6423 YX= -3.8721 ZX= -2.0759 XY= -5.2360 YY= 39.0314 ZY= -5.1517 XZ= -4.2904 YZ= -2.8440 ZZ= 23.0960 Eigenvalues: 16.1845 24.9263 40.6589 39 H Isotropic = 24.2562 Anisotropy = 10.0859 XX= 26.4037 YX= 0.8474 ZX= 5.5264 XY= -0.4296 YY= 20.4481 ZY= 0.1550 XZ= 4.0840 YZ= 0.2771 ZZ= 25.9169 Eigenvalues: 20.4394 21.3491 30.9802 40 H Isotropic = 25.3342 Anisotropy = 5.3537 XX= 28.1683 YX= 1.6415 ZX= 1.1017 XY= 1.4223 YY= 22.1619 ZY= -0.9892 XZ= 1.4313 YZ= -0.4307 ZZ= 25.6724 Eigenvalues: 21.5482 25.5510 28.9033 41 H Isotropic = 25.2278 Anisotropy = 3.9442 XX= 27.4578 YX= 1.6081 ZX= 0.2911 XY= 1.3293 YY= 22.0652 ZY= -0.6259 XZ= 0.4494 YZ= -0.6383 ZZ= 26.1605 Eigenvalues: 21.5827 26.2435 27.8573 42 H Isotropic = 23.8089 Anisotropy = 6.9813 XX= 24.1008 YX= -2.8334 ZX= -1.8230 XY= -1.7424 YY= 23.8307 ZY= 3.0293 XZ= -2.6027 YZ= 1.9155 ZZ= 23.4951 Eigenvalues: 21.1814 21.7822 28.4631 43 H Isotropic = 24.0577 Anisotropy = 6.5861 XX= 28.2139 YX= 1.4643 ZX= -0.6109 XY= 1.3242 YY= 19.4189 ZY= -0.9634 XZ= 0.3354 YZ= -0.7695 ZZ= 24.5403 Eigenvalues: 19.0754 24.6493 28.4485 44 H Isotropic = 24.0306 Anisotropy = 4.5392 XX= 23.8401 YX= -2.0485 ZX= -0.9913 XY= -1.7796 YY= 25.8536 ZY= -1.2314 XZ= -0.7064 YZ= -0.8462 ZZ= 22.3980 Eigenvalues: 21.2497 23.7853 27.0567 45 H Isotropic = 23.9708 Anisotropy = 8.8365 XX= 29.5033 YX= 1.9105 ZX= -0.0705 XY= 1.9732 YY= 19.0035 ZY= -0.6671 XZ= -0.2255 YZ= -0.6819 ZZ= 23.4056 Eigenvalues: 18.5716 23.4790 29.8618 46 H Isotropic = 23.2855 Anisotropy = 9.4254 XX= 27.3261 YX= 1.8000 ZX= -2.5528 XY= 1.6370 YY= 17.5167 ZY= -1.4299 XZ= -2.9673 YZ= -1.3962 ZZ= 25.0137 Eigenvalues: 17.1022 23.1852 29.5691 47 H Isotropic = 24.1176 Anisotropy = 5.7155 XX= 24.9991 YX= 0.9906 ZX= -2.0476 XY= 0.9923 YY= 20.7695 ZY= -1.1158 XZ= -1.2992 YZ= -1.0041 ZZ= 26.5841 Eigenvalues: 20.4652 23.9596 27.9279 48 H Isotropic = 24.0523 Anisotropy = 6.4929 XX= 28.1043 YX= 1.2031 ZX= 1.0721 XY= 1.2335 YY= 20.6446 ZY= -0.1046 XZ= 0.2916 YZ= -0.3171 ZZ= 23.4080 Eigenvalues: 20.4168 23.3592 28.3809 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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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 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 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 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.467016 -0.000000 0.000471 -0.000006 0.000001 0.000000 44 H -0.000000 0.489783 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000471 -0.000000 0.543731 -0.000147 -0.003906 0.000017 46 H -0.000006 -0.000000 -0.000147 0.512332 0.000016 -0.003630 47 H 0.000001 -0.000000 -0.003906 0.000016 0.507516 -0.000141 48 H 0.000000 0.000000 0.000017 -0.003630 -0.000141 0.507428 Mulliken charges: 1 1 S 0.285564 2 F -0.334267 3 F -0.327827 4 O -0.614136 5 N -0.264759 6 N -0.479828 7 N -0.336649 8 N -0.511457 9 N -0.521744 10 C 0.294463 11 C -0.122482 12 C -0.107124 13 C -0.021906 14 C -0.378415 15 C 0.062203 16 C 0.382072 17 C -0.154131 18 C 0.291635 19 C -0.283271 20 C -0.217346 21 C 0.251593 22 C -0.407733 23 C 0.425376 24 C 0.066831 25 C 0.207856 26 C -0.162031 27 C -0.153838 28 C -0.138036 29 C -0.132442 30 C 0.059343 31 C 0.268160 32 H 0.139765 33 H 0.181026 34 H 0.164607 35 H 0.159214 36 H 0.131889 37 H 0.141662 38 H 0.358741 39 H 0.163113 40 H 0.194384 41 H 0.176778 42 H 0.200302 43 H 0.201512 44 H 0.179973 45 H 0.150050 46 H 0.171343 47 H 0.180014 48 H 0.179953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.285564 2 F -0.334267 3 F -0.327827 4 O -0.255395 5 N -0.264759 6 N -0.479828 7 N -0.336649 8 N -0.511457 9 N -0.521744 10 C 0.294463 11 C 0.017282 12 C 0.238508 13 C -0.021906 14 C 0.054350 15 C 0.062203 16 C 0.382072 17 C 0.008982 18 C 0.291635 19 C -0.088886 20 C -0.040568 21 C 0.451895 22 C -0.206221 23 C 0.425376 24 C 0.066831 25 C 0.387829 26 C -0.011981 27 C 0.017505 28 C 0.041978 29 C 0.047511 30 C 0.059343 31 C 0.268160 Electronic spatial extent (au): = 17549.4077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2286 Y= -2.7558 Z= 4.7911 Tot= 7.6084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.2700 YY= -188.1654 ZZ= -167.0053 XY= -0.2504 XZ= 26.6842 YZ= -4.6267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7898 YY= 15.3148 ZZ= 36.4750 XY= -0.2504 XZ= 26.6842 YZ= -4.6267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -649.0318 YYY= 25.3426 ZZZ= -39.9827 XYY= 9.5431 XXY= -105.6912 XXZ= 222.8324 XZZ= -27.6143 YZZ= 15.3551 YYZ= -38.4939 XYZ= 30.9592 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26651.1307 YYYY= -2553.4462 ZZZZ= -2005.9761 XXXY= -62.1046 XXXZ= 1869.8112 YYYX= 527.0398 YYYZ= -30.6846 ZZZX= 107.9557 ZZZY= 60.8865 XXYY= -3825.1415 XXZZ= -3517.0878 YYZZ= -786.3383 XXYZ= 20.8653 YYXZ= 71.8640 ZZXY= 53.3641 N-N= 3.102612698319D+03 E-N=-1.040756046419D+04 KE= 1.783678543351D+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=chloroform)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_op t_chloroform_NMR\\0,1\S,0,0.755576,-1.464854,2.590328\F,0,-3.558749,-1 .029027,1.726995\F,0,-6.952119,-0.992212,-1.506634\O,0,-0.809199,0.388 078,-1.204971\N,0,-2.246223,1.997529,0.858425\N,0,1.598336,-1.026741,0 .198297\N,0,-2.024848,2.787057,-0.227722\N,0,-3.926047,3.413371,0.8423 57\N,0,8.787179,0.604618,-1.72922\C,0,-1.522311,-0.149298,-0.11212\C,0 ,-0.84369,-1.505744,0.246129\C,0,-1.418486,0.829718,1.079867\C,0,-2.98 6495,-0.388299,-0.48428\C,0,-0.758306,-2.413765,-0.975879\C,0,0.514418 ,-1.315229,0.856704\C,0,-3.938906,-0.815346,0.4411\C,0,-3.442296,-0.17 4643,-1.786978\C,0,2.686256,-0.898609,1.03371\C,0,-5.2727,-1.025104,0. 132717\C,0,-4.770223,-0.373125,-2.150415\C,0,-3.386298,2.37669,1.46564 4\C,0,2.412291,-1.099338,2.367822\C,0,-5.664277,-0.796204,-1.178533\C, 0,3.994188,-0.576521,0.460229\C,0,-3.061314,3.616128,-0.181433\C,0,5.1 37385,-0.443289,1.264813\C,0,4.122971,-0.394203,-0.925711\C,0,6.367763 ,-0.140111,0.709615\C,0,5.349235,-0.090888,-1.492823\C,0,6.484964,0.03 8834,-0.678633\C,0,7.749042,0.349753,-1.255452\H,0,-1.485153,-1.973752 ,1.001759\H,0,-0.376944,1.148104,1.181584\H,0,-1.740452,0.372541,2.016 446\H,0,-0.113622,-1.967406,-1.734287\H,0,-1.748816,-2.572398,-1.40996 8\H,0,-0.344514,-3.386253,-0.700315\H,0,-1.061173,1.326428,-1.27289\H, 0,-2.72052,0.151439,-2.528266\H,0,-5.976264,-1.35192,0.888065\H,0,-5.1 12699,-0.205122,-3.164731\H,0,-3.766787,1.87833,2.346794\H,0,3.085523, -1.062349,3.212431\H,0,-3.184823,4.399619,-0.91585\H,0,5.066617,-0.578 6,2.339704\H,0,3.241243,-0.494713,-1.54913\H,0,7.244445,-0.039993,1.34 0699\H,0,5.438421,0.047634,-2.565214\\Version=ES64L-G16RevA.03\HF=-179 5.2859952\RMSD=6.002e-09\Dipole=-2.0571065,-1.084204,1.8849655\Quadrup ole=-38.5044191,11.386184,27.1182351,-0.1861584,19.8390334,-3.4398648\ PG=C01 [X(C22H17F2N5O1S1)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 32 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 8 minutes 15.1 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 17:08:34 2023.