Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chloroform_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-26419.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= 26421. 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 1-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- # APFD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) ----------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=7,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75562 -1.64817 2.62518 F -3.5597 -0.99242 1.76009 F -6.95736 -0.90008 -1.46584 O -0.77017 0.26399 -1.21383 N -2.12455 1.98515 0.75696 N 1.55276 -1.07401 0.25869 N -1.84497 2.69361 -0.35847 N -3.71205 3.48606 0.62894 N 8.60259 0.95315 -1.73608 C -1.49527 -0.22071 -0.10824 C -0.87546 -1.58915 0.29974 C -1.36859 0.79186 1.05804 C -2.9715 -0.41879 -0.46568 C -0.80295 -2.54105 -0.89548 C 0.48572 -1.41553 0.91182 C -3.93351 -0.78959 0.47421 C -3.4196 -0.22022 -1.77264 C 2.65107 -0.97053 1.08029 C -5.27501 -0.95751 0.17032 C -4.75553 -0.3783 -2.12977 C -3.24502 2.45967 1.32137 C 2.40582 -1.24461 2.40339 C -5.66342 -0.74445 -1.14594 C 3.9373 -0.57302 0.49545 C -2.82548 3.5823 -0.38908 C 5.13506 -0.65118 1.22238 C 3.9737 -0.09892 -0.82489 C 6.3364 -0.25835 0.65417 C 5.16995 0.29511 -1.40434 C 6.35905 0.21872 -0.66514 C 7.59566 0.62338 -1.25584 H -1.53679 -2.01376 1.06228 H -0.31602 1.05877 1.17859 H -1.74561 0.38461 1.99485 H -0.13003 -2.13915 -1.65428 H -1.79331 -2.67559 -1.33846 H -0.42878 -3.51776 -0.5778 H -0.97762 1.21532 -1.28838 H -2.68737 0.05991 -2.52182 H -5.98904 -1.24174 0.93455 H -5.0942 -0.22223 -3.14824 H -3.66918 2.03718 2.2212 H 3.08856 -1.22088 3.24134 H -2.89245 4.32522 -1.17166 H 5.13469 -1.03371 2.23818 H 3.04644 -0.04273 -1.38511 H 7.25982 -0.32299 1.22066 H 5.19191 0.66392 -2.42487 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625176 2 9 0 -3.559696 -0.992424 1.760091 3 9 0 -6.957358 -0.900079 -1.465839 4 8 0 -0.770165 0.263991 -1.213835 5 7 0 -2.124554 1.985149 0.756960 6 7 0 1.552755 -1.074005 0.258686 7 7 0 -1.844972 2.693608 -0.358471 8 7 0 -3.712053 3.486064 0.628938 9 7 0 8.602593 0.953145 -1.736082 10 6 0 -1.495268 -0.220713 -0.108244 11 6 0 -0.875458 -1.589150 0.299737 12 6 0 -1.368585 0.791864 1.058040 13 6 0 -2.971496 -0.418794 -0.465681 14 6 0 -0.802951 -2.541048 -0.895483 15 6 0 0.485723 -1.415526 0.911823 16 6 0 -3.933510 -0.789586 0.474206 17 6 0 -3.419596 -0.220224 -1.772637 18 6 0 2.651072 -0.970530 1.080288 19 6 0 -5.275007 -0.957513 0.170315 20 6 0 -4.755526 -0.378304 -2.129775 21 6 0 -3.245024 2.459670 1.321368 22 6 0 2.405817 -1.244610 2.403390 23 6 0 -5.663422 -0.744454 -1.145942 24 6 0 3.937304 -0.573021 0.495448 25 6 0 -2.825484 3.582295 -0.389081 26 6 0 5.135061 -0.651180 1.222383 27 6 0 3.973699 -0.098915 -0.824889 28 6 0 6.336397 -0.258345 0.654171 29 6 0 5.169954 0.295111 -1.404338 30 6 0 6.359048 0.218724 -0.665141 31 6 0 7.595658 0.623383 -1.255841 32 1 0 -1.536793 -2.013755 1.062280 33 1 0 -0.316015 1.058769 1.178592 34 1 0 -1.745614 0.384610 1.994852 35 1 0 -0.130033 -2.139145 -1.654284 36 1 0 -1.793307 -2.675588 -1.338455 37 1 0 -0.428778 -3.517762 -0.577795 38 1 0 -0.977621 1.215319 -1.288383 39 1 0 -2.687368 0.059905 -2.521816 40 1 0 -5.989043 -1.241735 0.934548 41 1 0 -5.094196 -0.222234 -3.148238 42 1 0 -3.669177 2.037181 2.221195 43 1 0 3.088557 -1.220883 3.241340 44 1 0 -2.892448 4.325221 -1.171664 45 1 0 5.134692 -1.033710 2.238181 46 1 0 3.046435 -0.042728 -1.385106 47 1 0 7.259820 -0.322985 1.220662 48 1 0 5.191910 0.663923 -2.424872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266649 6.300787 0.000000 5 N 4.998659 3.454250 6.051559 2.946318 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809293 7 N 5.875050 4.584257 6.346443 2.791039 1.350654 8 N 7.092627 4.621642 5.844514 4.736272 2.188444 9 N 9.346787 12.803505 15.672254 9.412559 11.061283 10 C 3.817812 2.889304 5.669130 1.408206 2.451613 11 C 2.841048 3.113495 6.370368 2.395019 3.813779 12 C 3.594704 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952393 4.129159 6.394905 2.823237 4.996365 15 C 1.750012 4.154996 7.830608 2.986043 4.289769 16 C 5.229889 1.354393 3.594390 3.737146 3.324369 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537443 6.247900 9.940304 4.300222 5.625583 19 C 6.547654 2.338995 2.347467 4.868423 4.350720 20 C 7.388830 4.115606 2.358204 4.139395 4.565212 21 C 5.880422 3.494059 5.730433 4.168116 1.341335 22 C 1.713244 6.005396 10.136996 5.044507 5.802270 23 C 7.499473 3.596134 1.341948 4.996552 4.857505 24 C 3.976784 7.614475 11.074623 5.077647 6.584736 25 C 7.019099 5.107452 6.190595 3.989448 2.087005 26 C 4.705458 8.718049 12.390120 6.453246 7.737497 27 C 4.965801 8.014519 10.979102 4.773597 6.635831 28 C 6.079603 9.984718 13.477024 7.366512 8.753943 29 C 6.284877 9.374334 12.186220 5.943254 7.793413 30 C 6.760910 10.282515 13.387289 7.150440 8.781465 31 C 8.185865 11.668273 14.634046 8.373644 10.019396 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250923 3.881623 7.411986 2.561568 2.075275 34 H 3.284150 2.289591 6.386633 3.355849 2.058567 35 H 4.397637 4.973481 6.941409 2.525634 5.177066 36 H 4.823171 3.943876 5.462241 3.115040 5.120836 37 H 3.893225 4.652493 7.089657 3.850032 5.910944 38 H 5.149719 4.564475 6.345365 0.976535 2.468101 39 H 6.423642 4.494784 4.502163 2.329835 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037717 41 H 8.341817 5.199959 2.600252 4.761888 5.379766 42 H 5.772676 3.066449 5.747508 4.831967 2.128979 43 H 2.450477 6.815098 11.098687 6.078089 6.605097 44 H 7.962771 6.108826 6.626748 4.582516 3.128129 45 H 4.438876 8.707621 12.647343 6.961880 8.000261 46 H 4.889544 7.378018 10.040789 3.832733 5.953139 47 H 6.784793 10.853620 14.480279 8.411419 9.675173 48 H 7.108406 9.841139 12.287008 6.096958 8.087048 6 7 8 9 10 6 N 0.000000 7 N 5.110806 0.000000 8 N 6.974921 2.255871 0.000000 9 N 7.601885 10.680760 12.792947 0.000000 10 C 3.186407 2.945874 4.381526 10.295368 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556674 12 C 3.557339 2.418693 3.596482 10.356521 1.549703 13 C 4.628483 3.311736 4.122442 11.724149 1.531746 14 C 3.005607 5.364309 6.863877 10.068776 2.546174 15 C 1.296835 4.891908 6.459639 8.860338 2.528328 16 C 5.497858 4.145839 4.284176 12.848205 2.570581 17 C 5.438703 3.601350 4.426021 12.079369 2.544257 18 C 1.375513 5.975813 7.781665 6.859524 4.378010 19 C 6.829327 5.037404 4.732709 14.137636 3.860945 20 C 6.781088 4.587536 4.861345 13.430082 3.839363 21 C 6.052672 2.199257 1.323276 12.328165 3.505694 22 C 2.314428 6.419240 7.934500 7.769517 4.751330 23 C 7.358994 5.198167 4.985511 14.378779 4.327196 24 C 2.448084 6.695876 8.660638 5.392015 5.477354 25 C 6.424150 1.323671 1.353376 11.803719 4.038714 26 C 3.733686 7.899846 9.784702 4.832200 6.776218 27 C 2.825934 6.470909 8.604445 4.833608 5.517066 28 C 4.868772 8.756384 10.723459 3.509510 7.868778 29 C 4.210019 7.487043 9.654348 3.510851 6.809634 30 C 5.062120 8.574674 10.666641 2.592254 7.886287 31 C 6.456903 9.706524 11.815738 1.163311 9.201870 32 H 3.327792 4.926741 5.930223 10.928883 2.141693 33 H 2.981150 2.715321 4.210339 9.383392 2.164176 34 H 4.002633 3.298405 3.918114 11.014921 2.202749 35 H 2.761477 5.289201 7.048897 9.264324 2.816822 36 H 4.038819 5.458141 6.746716 11.018192 2.762002 37 H 3.255476 6.374545 7.828772 10.143781 3.496915 38 H 3.746629 1.949967 4.038505 9.594252 1.929475 39 H 5.195728 3.510852 4.766109 11.352466 2.706507 40 H 7.573879 5.859364 5.256440 14.995519 4.724819 41 H 7.517619 5.180964 5.470727 13.819469 4.711035 42 H 6.387448 3.226964 2.153226 12.939533 3.905157 43 H 3.358048 7.254074 8.673424 7.739879 5.764677 44 H 7.138443 2.102534 2.148978 11.992724 4.873242 45 H 4.092713 8.327737 10.063941 5.636373 7.079763 46 H 2.448809 5.698015 7.885804 5.655602 4.721136 47 H 5.836096 9.720634 11.629316 3.489109 8.855959 48 H 4.844102 7.609687 9.827044 3.491538 7.132159 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521258 0.000000 14 C 1.529679 3.904420 3.064519 0.000000 15 C 1.502534 2.886591 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395115 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664473 4.389097 5.857278 4.277905 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735357 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524271 3.399105 5.990436 5.394752 22 C 3.912905 4.494808 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795581 5.187934 6.518951 24 C 4.922753 5.507439 6.977039 5.317691 3.577233 25 C 5.569642 3.464566 4.004485 6.468571 6.134709 26 C 6.152837 6.663842 8.283709 6.581561 4.721972 27 C 5.196144 5.734013 6.961831 5.365201 4.112859 28 C 7.342174 7.786706 9.376390 7.653917 5.969576 29 C 6.557539 7.004467 8.226418 6.631616 5.498445 30 C 7.519141 7.938146 9.354425 7.678778 6.297105 31 C 8.892409 9.259594 10.647780 8.982211 7.707600 32 H 1.095046 2.810660 2.633807 2.156246 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614591 34 H 2.743413 1.088863 2.863995 4.219256 3.064687 35 H 2.162487 4.181092 3.527931 1.090928 2.736363 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165440 4.704473 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706049 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164536 5.049694 3.426874 5.650909 6.477138 41 H 5.617361 5.709759 3.426456 5.372763 7.003109 42 H 4.964589 2.862947 3.706464 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447286 4.796909 7.182473 6.979193 45 H 6.339399 6.856972 8.567338 6.880954 4.849528 46 H 4.539974 5.114480 6.099366 4.615095 3.703742 47 H 8.284565 8.701650 10.369800 8.625900 6.868582 48 H 7.022306 7.428805 8.464745 6.967728 6.132360 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385700 2.785894 7.978154 0.000000 20 C 2.761445 1.391850 8.094006 2.428118 0.000000 21 C 3.427734 4.096971 6.825565 4.137982 4.716577 22 C 6.641977 7.240442 1.373269 8.004006 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873821 7.706663 1.467802 9.226062 9.082676 25 C 4.591985 4.089786 7.271859 5.188732 4.737238 26 C 9.100434 9.074030 2.508461 10.467579 10.446776 27 C 8.042924 7.454781 2.477651 9.341637 8.830637 28 C 10.285212 10.053370 3.777619 11.642494 11.436586 29 C 9.358341 8.612873 3.757656 10.637002 9.974713 30 C 10.404401 9.850944 4.267310 11.723172 11.226547 31 C 11.743562 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122966 4.469652 3.596015 5.447350 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810182 4.071620 5.585353 4.972106 36 H 3.379824 2.976935 5.339480 4.165382 3.831246 37 H 4.564296 4.609381 4.327020 5.531770 5.566470 38 H 3.982919 2.873765 4.853447 5.031553 4.185707 39 H 3.354199 1.084389 6.521955 3.870218 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333535 4.594438 7.091794 3.969004 5.093688 43 H 7.559925 8.276312 2.219057 8.913460 9.544027 44 H 5.473020 4.615206 7.990424 5.948510 5.148998 45 H 9.241401 9.482840 2.740999 10.613374 10.831667 46 H 7.261850 6.480065 2.663700 8.514844 7.844599 47 H 11.227892 11.091453 4.656133 12.594751 12.473854 48 H 9.684556 8.681311 4.627466 10.905063 10.006238 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711972 8.829526 0.000000 24 C 7.839974 2.537071 9.741534 0.000000 25 C 2.088525 7.646137 5.229483 7.986510 0.000000 26 C 8.939408 3.032443 11.055537 1.403269 9.159116 27 C 7.953788 3.767314 9.664052 1.403350 7.744038 28 C 9.981803 4.413836 12.143820 2.424843 9.988942 29 C 9.106407 4.950756 10.886207 2.425338 8.704215 30 C 10.060132 5.213949 12.070570 2.799763 9.784960 31 C 11.293110 6.619201 13.329901 4.228705 10.867688 32 H 4.795489 4.234895 4.849375 5.688827 5.923086 33 H 3.249923 3.770153 6.103264 4.606533 3.888858 34 H 2.647203 4.478352 5.146707 5.954899 4.132124 35 H 6.301331 4.867797 5.729046 4.859766 6.449889 36 H 5.962635 5.803598 4.329449 6.373687 6.413096 37 H 6.875155 4.699959 5.951095 5.374572 7.496040 38 H 3.674279 5.579255 5.081115 5.526002 3.134632 39 H 4.565076 7.204162 3.375932 7.306898 4.120057 40 H 4.623815 8.522393 2.163737 9.958532 5.918730 41 H 5.530771 9.387013 2.146141 9.745127 5.218663 42 H 1.080783 6.907163 4.801262 8.224957 3.148450 43 H 7.572781 1.081137 9.801651 2.946187 8.439571 44 H 3.133656 8.477950 5.777591 8.568404 1.081138 45 H 9.124905 2.741994 11.319683 2.164045 9.569452 46 H 7.291739 4.025868 8.741352 2.147403 6.972251 47 H 10.867615 5.080313 13.144909 3.409922 10.934159 48 H 9.404301 5.892107 11.020772 3.410621 8.771542 26 27 28 29 30 26 C 0.000000 27 C 2.417660 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402210 0.000000 31 C 3.717612 3.718336 2.451801 2.452316 1.428944 32 H 6.811452 6.131357 8.076827 7.509695 8.385240 33 H 5.713149 4.873994 6.801793 6.111510 6.975779 34 H 7.000947 6.394942 8.217647 7.706334 8.531625 35 H 6.181462 4.657365 7.119065 5.837631 6.974677 36 H 7.658877 6.337298 8.712388 7.570759 8.677055 37 H 6.512621 5.579550 7.609805 6.824000 7.748777 38 H 6.866778 5.143696 7.709738 6.217146 7.430232 39 H 8.701440 6.875653 9.571651 7.939873 9.236347 40 H 11.143487 10.181252 12.367786 11.504586 12.536638 41 H 11.132117 9.361617 12.046496 10.424088 11.727618 42 H 9.259564 8.500299 10.384436 9.711310 10.592593 43 H 2.930687 4.310047 4.262439 5.311570 5.294259 44 H 9.743558 8.175403 10.464909 9.016554 10.134597 45 H 1.085438 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084813 3.876724 2.150311 3.400016 47 H 2.149957 3.877251 1.085265 3.411775 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289185 3.308207 0.000000 34 H 9.893603 2.581754 1.778911 0.000000 35 H 8.214415 3.061767 4.276264 4.721825 0.000000 36 H 9.952020 2.503468 4.739551 4.525265 1.775950 37 H 9.055407 2.485876 4.903289 4.856035 1.774447 38 H 8.593751 4.033015 2.558944 3.472682 3.479183 39 H 10.375973 4.297631 4.507113 4.625216 3.482585 40 H 13.885985 4.520493 6.126591 4.666469 6.468029 41 H 12.858018 5.795958 6.572172 6.167061 5.527148 42 H 11.873715 4.722312 3.645272 2.546039 6.707203 43 H 6.628719 5.174052 4.587249 5.244097 5.930401 44 H 11.122547 6.856451 4.778223 5.183673 7.046409 45 H 4.583721 6.844848 5.933920 7.029186 6.640075 46 H 4.599548 5.557034 4.369429 5.879666 3.815412 47 H 2.672352 8.959028 7.700928 9.066306 8.134721 48 H 2.673253 8.037763 6.593792 8.230505 6.064163 36 37 38 39 40 36 H 0.000000 37 H 1.774768 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656195 2.404074 0.000000 40 H 4.982638 6.195484 6.007736 4.953966 0.000000 41 H 4.493343 6.263690 4.740444 2.502964 4.302241 42 H 6.196789 7.013695 4.498563 5.231608 4.217645 43 H 6.850057 5.677419 6.556468 8.259279 9.366138 44 H 7.088530 8.242253 3.653995 4.478603 6.709399 45 H 7.967764 6.712111 7.406427 9.221615 11.201795 46 H 5.509740 4.980433 4.217234 5.846293 9.405226 47 H 9.697573 8.517957 8.747406 10.634815 13.283762 48 H 7.818305 7.245020 6.297520 7.902990 11.829241 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429835 7.571172 0.000000 44 H 5.425301 4.165324 9.273958 0.000000 45 H 11.588881 9.324096 2.286489 10.236218 0.000000 46 H 8.331310 7.901321 4.774288 7.375288 4.297798 47 H 13.104165 11.225615 4.721101 11.419176 2.461025 48 H 10.349517 10.099041 6.331078 8.962839 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 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): 0.2865466 0.0629595 0.0602745 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 3112.2642720138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099673639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3372 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2332 1715. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13853879D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 1.66D+02 2.85D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 6.60D-01 2.68D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.86D-03 8.90D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 4.57D-06 7.15D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.46D-08 5.34D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.61D-11 2.00D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.77D-13 1.59D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 261.7986 Anisotropy = 161.4126 XX= 180.6589 YX= -50.7882 ZX= 99.3008 XY= -37.4386 YY= 330.6268 ZY= 10.7624 XZ= 168.6494 YZ= 47.0875 ZZ= 274.1102 Eigenvalues: 74.6394 341.3494 369.4070 2 F Isotropic = 300.3260 Anisotropy = 134.7964 XX= 233.1934 YX= -23.8670 ZX= 0.6824 XY= -22.6144 YY= 381.2075 ZY= 25.4260 XZ= 12.2328 YZ= 24.3522 ZZ= 286.5772 Eigenvalues: 227.7638 283.0240 390.1903 3 F Isotropic = 297.2763 Anisotropy = 121.8023 XX= 296.1230 YX= -17.0791 ZX= 15.1493 XY= -17.7976 YY= 368.2732 ZY= 33.5496 XZ= 15.7129 YZ= 35.1080 ZZ= 227.4328 Eigenvalues: 215.0173 298.3338 378.4779 4 O Isotropic = 281.0192 Anisotropy = 29.3026 XX= 283.5832 YX= 14.6367 ZX= -12.4129 XY= 1.6458 YY= 296.0440 ZY= 1.5170 XZ= 5.9881 YZ= 10.9643 ZZ= 263.4305 Eigenvalues: 261.2431 281.2602 300.5543 5 N Isotropic = 48.1662 Anisotropy = 144.5812 XX= 61.4172 YX= 68.2226 ZX= 9.7629 XY= 72.4233 YY= 15.7569 ZY= 63.5150 XZ= 7.3432 YZ= 67.5070 ZZ= 67.3247 Eigenvalues: -56.0521 55.9971 144.5537 6 N Isotropic = -48.5387 Anisotropy = 409.0721 XX= -278.5476 YX= -101.2989 ZX= -66.3838 XY= -93.5974 YY= 198.1849 ZY= 33.4683 XZ= -28.7073 YZ= 38.0666 ZZ= -65.2534 Eigenvalues: -304.4119 -65.3803 224.1760 7 N Isotropic = -11.8836 Anisotropy = 286.5269 XX= 38.2292 YX= 56.1205 ZX= 87.4600 XY= 85.2160 YY= -16.5940 ZY= 136.9791 XZ= 71.6942 YZ= 133.5792 ZZ= -57.2860 Eigenvalues: -174.9093 -39.8759 179.1343 8 N Isotropic = 12.0398 Anisotropy = 343.5595 XX= 29.0873 YX= 103.5441 ZX= 98.4383 XY= 80.5056 YY= 39.8300 ZY= 149.8549 XZ= 107.9639 YZ= 140.4054 ZZ= -32.7980 Eigenvalues: -151.2048 -53.7553 241.0794 9 N Isotropic = -3.3030 Anisotropy = 369.7137 XX= 153.3910 YX= 90.9528 ZX= -126.0629 XY= 90.7688 YY= -108.1323 ZY= -49.2232 XZ= -126.1244 YZ= -50.2201 ZZ= -55.1677 Eigenvalues: -139.9894 -113.0923 243.1728 10 C Isotropic = 116.3695 Anisotropy = 22.6660 XX= 118.3725 YX= 3.7824 ZX= -8.8707 XY= 2.7346 YY= 112.5090 ZY= -10.8564 XZ= -11.2371 YZ= -4.2090 ZZ= 118.2269 Eigenvalues: 105.9204 111.7079 131.4801 11 C Isotropic = 149.6052 Anisotropy = 19.6599 XX= 153.9321 YX= -4.1492 ZX= 13.0535 XY= -6.8196 YY= 154.7108 ZY= -2.5882 XZ= 4.6673 YZ= -2.1168 ZZ= 140.1728 Eigenvalues: 135.8296 150.2742 162.7119 12 C Isotropic = 140.1529 Anisotropy = 26.5039 XX= 137.0084 YX= -7.8097 ZX= 0.2534 XY= -12.5861 YY= 152.0652 ZY= 6.9916 XZ= 9.0312 YZ= 6.3477 ZZ= 131.3851 Eigenvalues: 124.2322 138.4042 157.8222 13 C Isotropic = 73.8747 Anisotropy = 141.8024 XX= 21.3933 YX= -25.6873 ZX= -2.7495 XY= -22.1923 YY= 160.2032 ZY= 20.7391 XZ= -20.7692 YZ= 22.2942 ZZ= 40.0275 Eigenvalues: 14.4422 38.7722 168.4096 14 C Isotropic = 178.4833 Anisotropy = 21.7021 XX= 177.5711 YX= -1.0110 ZX= 3.8142 XY= 1.8980 YY= 175.9735 ZY= 12.1008 XZ= 4.3764 YZ= 13.6552 ZZ= 181.9052 Eigenvalues: 165.3132 177.1854 192.9514 15 C Isotropic = 26.4133 Anisotropy = 112.6375 XX= -10.6582 YX= -16.4672 ZX= -36.7638 XY= -27.3957 YY= 93.3568 ZY= 13.4157 XZ= -0.7100 YZ= 18.9087 ZZ= -3.4587 Eigenvalues: -26.5676 4.3025 101.5049 16 C Isotropic = 40.9338 Anisotropy = 84.6061 XX= 52.8097 YX= -2.3300 ZX= -21.1538 XY= -3.8143 YY= 92.4002 ZY= 20.7857 XZ= -19.3670 YZ= 22.1276 ZZ= -22.4083 Eigenvalues: -30.8029 56.2665 97.3379 17 C Isotropic = 67.3939 Anisotropy = 179.8813 XX= 18.7336 YX= -33.7609 ZX= 26.0469 XY= -36.0979 YY= 171.6966 ZY= 44.1964 XZ= 31.4776 YZ= 43.3598 ZZ= 11.7514 Eigenvalues: -29.3031 44.1700 187.3147 18 C Isotropic = 47.3527 Anisotropy = 84.6168 XX= 0.3713 YX= -23.8531 ZX= -6.0131 XY= -22.6059 YY= 97.9865 ZY= 1.3581 XZ= -33.9436 YZ= 0.8693 ZZ= 43.7003 Eigenvalues: -11.6019 49.8961 103.7639 19 C Isotropic = 94.2562 Anisotropy = 113.6416 XX= 62.2130 YX= -21.1448 ZX= 16.1608 XY= -20.8756 YY= 160.9488 ZY= 26.1305 XZ= 15.0075 YZ= 26.3314 ZZ= 59.6068 Eigenvalues: 36.2467 76.5047 170.0173 20 C Isotropic = 87.6647 Anisotropy = 137.5597 XX= 65.9621 YX= -12.6349 ZX= -29.6452 XY= -16.0060 YY= 170.7784 ZY= 27.7480 XZ= -16.5861 YZ= 29.8765 ZZ= 26.2537 Eigenvalues: 12.8788 70.7442 179.3712 21 C Isotropic = 56.6860 Anisotropy = 105.1675 XX= 56.4078 YX= 14.9054 ZX= 50.1032 XY= 13.9773 YY= 76.2526 ZY= 46.7736 XZ= 51.7848 YZ= 32.3126 ZZ= 37.3976 Eigenvalues: -10.9006 54.1609 126.7976 22 C Isotropic = 78.4858 Anisotropy = 111.1426 XX= 42.1158 YX= -20.5378 ZX= -27.8130 XY= -14.4026 YY= 148.1595 ZY= 7.2733 XZ= -41.9240 YZ= 6.9851 ZZ= 45.1822 Eigenvalues: 8.3105 74.5661 152.5809 23 C Isotropic = 36.1259 Anisotropy = 95.6666 XX= -29.8685 YX= -16.7351 ZX= -23.0200 XY= -17.7350 YY= 95.2526 ZY= 7.7488 XZ= -20.3805 YZ= 8.9244 ZZ= 42.9937 Eigenvalues: -37.4275 45.9017 99.9037 24 C Isotropic = 61.1763 Anisotropy = 172.6961 XX= -7.7705 YX= -32.8854 ZX= 12.3560 XY= -32.4959 YY= 151.3177 ZY= 56.8882 XZ= 15.8705 YZ= 49.9966 ZZ= 39.9818 Eigenvalues: -25.4890 32.7110 176.3070 25 C Isotropic = 49.1337 Anisotropy = 110.2962 XX= 69.2410 YX= 24.7743 ZX= 23.8247 XY= 23.1811 YY= 51.8927 ZY= 61.0450 XZ= 23.5370 YZ= 61.2930 ZZ= 26.2675 Eigenvalues: -23.5435 48.2802 122.6646 26 C Isotropic = 74.2504 Anisotropy = 161.9419 XX= 57.8293 YX= -14.9494 ZX= -11.8439 XY= -6.3065 YY= 156.6628 ZY= 65.0117 XZ= -6.9914 YZ= 64.0503 ZZ= 8.2592 Eigenvalues: -16.2311 56.7707 182.2117 27 C Isotropic = 70.9883 Anisotropy = 168.2194 XX= 9.3905 YX= -13.7163 ZX= -36.7541 XY= -11.7518 YY= 163.3053 ZY= 50.0222 XZ= -36.3053 YZ= 45.7064 ZZ= 40.2691 Eigenvalues: -16.4722 46.3025 183.1346 28 C Isotropic = 65.6957 Anisotropy = 173.1899 XX= -5.8973 YX= -11.5332 ZX= -47.4701 XY= -15.5955 YY= 162.5967 ZY= 44.5059 XZ= -34.8048 YZ= 45.7574 ZZ= 40.3877 Eigenvalues: -30.6714 46.6029 181.1557 29 C Isotropic = 64.9874 Anisotropy = 173.9899 XX= 48.9370 YX= -21.3341 ZX= 1.1497 XY= -15.7873 YY= 153.9074 ZY= 68.3708 XZ= -11.9161 YZ= 65.9837 ZZ= -7.8822 Eigenvalues: -32.1579 46.1394 180.9807 30 C Isotropic = 87.4873 Anisotropy = 130.4543 XX= 24.8908 YX= -33.2890 ZX= 27.2590 XY= -34.7135 YY= 155.8829 ZY= 36.6903 XZ= 26.3227 YZ= 37.2634 ZZ= 81.6882 Eigenvalues: 0.6055 87.3996 174.4568 31 C Isotropic = 80.6875 Anisotropy = 311.0373 XX= 211.6664 YX= 76.4706 ZX= -107.8581 XY= 76.5709 YY= -4.0380 ZY= -39.8469 XZ= -107.6812 YZ= -40.0275 ZZ= 34.4343 Eigenvalues: -30.2880 -15.6951 288.0458 32 H Isotropic = 27.9728 Anisotropy = 5.7027 XX= 29.9102 YX= 0.6062 ZX= -1.7737 XY= -1.0761 YY= 24.8888 ZY= -4.3471 XZ= -1.4781 YZ= -1.8878 ZZ= 29.1194 Eigenvalues: 23.0942 29.0496 31.7746 33 H Isotropic = 28.1367 Anisotropy = 9.2026 XX= 31.5399 YX= -2.4128 ZX= 2.3986 XY= -3.9728 YY= 28.7385 ZY= -0.4703 XZ= 3.3776 YZ= 0.0749 ZZ= 24.1315 Eigenvalues: 22.9864 27.1518 34.2717 34 H Isotropic = 26.7202 Anisotropy = 3.9965 XX= 26.7298 YX= -1.6054 ZX= -1.8427 XY= -2.4579 YY= 25.0009 ZY= -0.8639 XZ= -1.3272 YZ= -1.2533 ZZ= 28.4298 Eigenvalues: 23.0695 27.7065 29.3845 35 H Isotropic = 29.4046 Anisotropy = 8.1887 XX= 29.2538 YX= 0.6320 ZX= -4.1985 XY= -0.0649 YY= 27.2541 ZY= 1.7227 XZ= -4.1215 YZ= 0.1866 ZZ= 31.7060 Eigenvalues: 25.7171 27.6330 34.8637 36 H Isotropic = 30.8170 Anisotropy = 7.2889 XX= 33.4616 YX= 0.5765 ZX= 3.5933 XY= -1.7270 YY= 30.7999 ZY= 3.9356 XZ= 3.6880 YZ= 3.2848 ZZ= 28.1895 Eigenvalues: 24.4051 32.3696 35.6763 37 H Isotropic = 30.6035 Anisotropy = 10.2387 XX= 27.3263 YX= -2.9098 ZX= 0.8481 XY= -1.9722 YY= 36.7665 ZY= 0.9824 XZ= 0.6981 YZ= 1.0706 ZZ= 27.7178 Eigenvalues: 26.0992 28.2821 37.4293 38 H Isotropic = 26.2723 Anisotropy = 21.9292 XX= 17.6609 YX= -3.5532 ZX= -2.5047 XY= -5.1559 YY= 39.4427 ZY= -5.3249 XZ= -4.8610 YZ= -2.9164 ZZ= 21.7133 Eigenvalues: 14.1243 23.8008 40.8918 39 H Isotropic = 23.7938 Anisotropy = 10.3998 XX= 26.1502 YX= 1.0266 ZX= 5.5377 XY= -0.3056 YY= 19.6149 ZY= -0.0383 XZ= 4.1206 YZ= 0.1016 ZZ= 25.6163 Eigenvalues: 19.5734 21.0810 30.7270 40 H Isotropic = 24.7846 Anisotropy = 5.5659 XX= 27.8975 YX= 1.5342 ZX= 0.9930 XY= 1.3173 YY= 21.1678 ZY= -1.0905 XZ= 1.3241 YZ= -0.5517 ZZ= 25.2885 Eigenvalues: 20.6411 25.2174 28.4952 41 H Isotropic = 24.6982 Anisotropy = 4.2372 XX= 27.1777 YX= 1.5537 ZX= 0.2651 XY= 1.3173 YY= 21.0586 ZY= -0.6530 XZ= 0.4485 YZ= -0.7087 ZZ= 25.8584 Eigenvalues: 20.6330 25.9387 27.5230 42 H Isotropic = 23.7696 Anisotropy = 7.0514 XX= 23.7347 YX= -3.1250 ZX= -1.7833 XY= -2.0288 YY= 24.2427 ZY= 2.6396 XZ= -2.7475 YZ= 1.6652 ZZ= 23.3313 Eigenvalues: 21.2185 21.6197 28.4705 43 H Isotropic = 23.7912 Anisotropy = 6.5130 XX= 28.0022 YX= 1.4573 ZX= -0.5326 XY= 0.7416 YY= 18.7571 ZY= -0.5478 XZ= 0.5917 YZ= -1.3938 ZZ= 24.6142 Eigenvalues: 18.4756 24.7647 28.1332 44 H Isotropic = 23.8917 Anisotropy = 5.1126 XX= 23.3665 YX= -2.2304 ZX= -1.0180 XY= -1.9005 YY= 25.8947 ZY= -1.9306 XZ= -0.7883 YZ= -1.4681 ZZ= 22.4138 Eigenvalues: 20.6087 23.7664 27.3001 45 H Isotropic = 23.4663 Anisotropy = 9.0675 XX= 29.3699 YX= 1.6105 ZX= -0.0699 XY= 0.5307 YY= 18.3319 ZY= -1.9308 XZ= -0.6138 YZ= -1.4700 ZZ= 22.6971 Eigenvalues: 17.6777 23.2099 29.5113 46 H Isotropic = 22.7083 Anisotropy = 9.9010 XX= 26.8568 YX= 2.1416 ZX= -2.0540 XY= 2.8823 YY= 17.5058 ZY= -3.7037 XZ= -2.4995 YZ= -2.8895 ZZ= 23.7623 Eigenvalues: 15.8897 22.9262 29.3090 47 H Isotropic = 23.6409 Anisotropy = 5.9538 XX= 24.5426 YX= 1.2892 ZX= -1.6515 XY= 1.1687 YY= 20.5960 ZY= -2.3866 XZ= -0.9687 YZ= -2.3116 ZZ= 25.7841 Eigenvalues: 19.5904 23.7222 27.6101 48 H Isotropic = 23.5545 Anisotropy = 7.0244 XX= 28.0745 YX= 0.8712 ZX= 0.9107 XY= 1.1639 YY= 19.8299 ZY= -0.9321 XZ= 0.2586 YZ= -1.1031 ZZ= 22.7591 Eigenvalues: 19.3601 23.0660 28.2374 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01265 -24.77847 -24.76627 -19.19608 -14.47567 Alpha occ. eigenvalues -- -14.41193 -14.38128 -14.37587 -14.37396 -10.31723 Alpha occ. eigenvalues -- -10.31322 -10.30136 -10.29153 -10.28863 -10.27070 Alpha occ. eigenvalues -- -10.26960 -10.26501 -10.26383 -10.26106 -10.25688 Alpha occ. eigenvalues -- -10.24984 -10.24487 -10.24275 -10.24144 -10.23904 Alpha occ. eigenvalues -- -10.23562 -10.23541 -10.23465 -10.23067 -10.22887 Alpha occ. eigenvalues -- -10.20390 -8.02909 -5.97551 -5.97189 -5.96922 Alpha occ. eigenvalues -- -1.26302 -1.25442 -1.12216 -1.05975 -1.00148 Alpha occ. eigenvalues -- -0.93975 -0.93098 -0.90060 -0.89858 -0.87717 Alpha occ. eigenvalues -- -0.84707 -0.82978 -0.81825 -0.79160 -0.78447 Alpha occ. 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3.04963 3.05269 Alpha virt. eigenvalues -- 3.05721 3.06923 3.08894 3.11065 3.12993 Alpha virt. eigenvalues -- 3.14257 3.18542 3.19485 3.19857 3.20172 Alpha virt. eigenvalues -- 3.24443 3.25934 3.27110 3.31068 3.32273 Alpha virt. eigenvalues -- 3.35948 3.36668 3.39469 3.40729 3.46447 Alpha virt. eigenvalues -- 3.47261 3.47925 3.48477 3.50819 3.52532 Alpha virt. eigenvalues -- 3.54627 3.56567 3.57850 3.78620 3.82163 Alpha virt. eigenvalues -- 3.84363 3.97450 4.04161 4.06776 4.09308 Alpha virt. eigenvalues -- 4.10160 4.11032 4.14854 4.16385 4.16527 Alpha virt. eigenvalues -- 4.19051 4.19723 4.24629 4.29064 4.32949 Alpha virt. eigenvalues -- 4.37506 4.38443 4.42791 4.43487 4.44930 Alpha virt. eigenvalues -- 4.45294 4.49681 4.53402 4.61631 4.64842 Alpha virt. eigenvalues -- 4.65355 4.77031 4.87955 4.91769 5.32132 Alpha virt. eigenvalues -- 5.73520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.350441 -0.000076 -0.000000 0.000023 0.000050 -0.082681 2 F -0.000076 9.107299 -0.000001 0.000014 -0.000999 -0.000000 3 F -0.000000 -0.000001 9.083234 0.000000 -0.000000 -0.000000 4 O 0.000023 0.000014 0.000000 8.223201 -0.005588 0.003498 5 N 0.000050 -0.000999 -0.000000 -0.005588 6.766843 0.000008 6 N -0.082681 -0.000000 -0.000000 0.003498 0.000008 6.891818 7 N -0.000002 -0.000005 -0.000000 -0.017466 0.258500 0.000003 8 N 0.000000 0.000013 -0.000000 -0.000016 -0.075956 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002997 0.000186 0.000000 0.224832 -0.040654 -0.004090 11 C -0.064829 -0.006020 -0.000000 -0.063443 0.003879 -0.064558 12 C 0.003135 -0.002149 -0.000000 -0.044383 0.233348 -0.003285 13 C -0.000243 -0.058093 0.000016 -0.055062 -0.012925 0.000031 14 C 0.003565 0.000089 -0.000000 -0.002961 -0.000091 -0.006501 15 C 0.291651 -0.000010 0.000000 -0.003875 0.000396 0.441914 16 C -0.000059 0.268708 0.003338 0.003174 -0.000814 -0.000001 17 C 0.000004 0.003016 0.003226 -0.007206 0.000921 0.000002 18 C -0.089895 0.000000 -0.000000 0.000336 -0.000005 0.428729 19 C -0.000001 -0.037441 -0.037063 -0.000051 -0.000061 0.000000 20 C -0.000000 -0.000029 -0.040896 0.000959 0.000005 0.000000 21 C -0.000002 0.000323 0.000000 -0.000220 0.379007 -0.000000 22 C 0.317116 0.000000 0.000000 -0.000013 -0.000001 -0.108827 23 C -0.000000 0.002536 0.287185 -0.000016 0.000029 0.000000 24 C 0.003142 0.000000 -0.000000 0.000027 -0.000000 -0.068947 25 C 0.000000 -0.000001 0.000000 0.000229 -0.109260 -0.000000 26 C 0.000255 0.000000 0.000000 0.000000 0.000000 0.004704 27 C 0.000139 -0.000000 0.000000 -0.000129 0.000000 -0.007946 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000941 0.013067 0.000000 0.003118 0.000007 0.003713 33 H -0.002080 0.000174 0.000000 -0.000341 -0.035593 0.001757 34 H 0.001609 0.011264 0.000000 0.003470 -0.033276 0.000163 35 H 0.000231 -0.000002 -0.000000 0.007319 -0.000002 0.007502 36 H -0.000169 0.000008 0.000000 -0.000346 -0.000001 0.000270 37 H 0.000906 -0.000000 0.000000 0.000189 0.000001 -0.000244 38 H 0.000011 0.000002 0.000000 0.286152 -0.008416 0.000019 39 H 0.000000 -0.000019 -0.000021 0.020314 0.000052 -0.000000 40 H 0.000000 -0.000480 -0.001599 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000961 0.000004 -0.000001 0.000000 42 H -0.000000 0.001375 -0.000000 0.000001 -0.042320 -0.000000 43 H -0.029375 0.000000 -0.000000 -0.000000 0.000000 0.003917 44 H 0.000000 -0.000000 0.000000 0.000005 0.005042 -0.000000 45 H -0.000044 0.000000 0.000000 0.000000 0.000000 0.000009 46 H 0.000118 -0.000000 -0.000000 0.000558 -0.000000 0.016332 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002997 -0.064829 0.003135 2 F -0.000005 0.000013 0.000000 0.000186 -0.006020 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-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 -0.000030 -0.000000 0.000003 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 -0.000101 -0.000000 -0.000000 0.000000 0.000000 43 H 0.468793 -0.000000 0.002159 -0.000009 -0.000001 0.000000 44 H -0.000000 0.500327 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002159 -0.000000 0.539331 -0.000130 -0.004218 0.000015 46 H -0.000009 -0.000000 -0.000130 0.518666 0.000014 -0.004145 47 H -0.000001 0.000000 -0.004218 0.000014 0.520371 -0.000130 48 H 0.000000 0.000000 0.000015 -0.004145 -0.000130 0.520641 Mulliken charges: 1 1 S 0.300981 2 F -0.302750 3 F -0.296458 4 O -0.576308 5 N -0.282125 6 N -0.457983 7 N -0.325483 8 N -0.505819 9 N -0.528857 10 C 0.218138 11 C -0.150790 12 C -0.119559 13 C -0.011995 14 C -0.381726 15 C 0.036350 16 C 0.339446 17 C -0.148873 18 C 0.255420 19 C -0.240326 20 C -0.189834 21 C 0.272675 22 C -0.391991 23 C 0.362943 24 C 0.054429 25 C 0.209677 26 C -0.155751 27 C -0.145403 28 C -0.117161 29 C -0.111413 30 C 0.041664 31 C 0.276825 32 H 0.161094 33 H 0.197720 34 H 0.180696 35 H 0.166048 36 H 0.143687 37 H 0.144202 38 H 0.349251 39 H 0.162287 40 H 0.177116 41 H 0.164329 42 H 0.193492 43 H 0.197481 44 H 0.172476 45 H 0.153871 46 H 0.168979 47 H 0.169684 48 H 0.169644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300981 2 F -0.302750 3 F -0.296458 4 O -0.227057 5 N -0.282125 6 N -0.457983 7 N -0.325483 8 N -0.505819 9 N -0.528857 10 C 0.218138 11 C 0.010304 12 C 0.258858 13 C -0.011995 14 C 0.072211 15 C 0.036350 16 C 0.339446 17 C 0.013414 18 C 0.255420 19 C -0.063210 20 C -0.025505 21 C 0.466167 22 C -0.194511 23 C 0.362943 24 C 0.054429 25 C 0.382154 26 C -0.001879 27 C 0.023576 28 C 0.052523 29 C 0.058231 30 C 0.041664 31 C 0.276825 Electronic spatial extent (au): = 17200.5625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0237 Y= -3.0473 Z= 5.0532 Tot= 7.7497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.7707 YY= -189.0895 ZZ= -165.8808 XY= -4.1922 XZ= 25.6656 YZ= -5.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5237 YY= 12.1575 ZZ= 35.3662 XY= -4.1922 XZ= 25.6656 YZ= -5.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -579.0660 YYY= 16.9055 ZZZ= -39.3181 XYY= 7.5791 XXY= -142.0990 XXZ= 224.3960 XZZ= -32.2945 YZZ= 15.7922 YYZ= -34.5161 XYZ= 22.7241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25095.2760 YYYY= -2724.1047 ZZZZ= -1973.7418 XXXY= -546.6894 XXXZ= 1672.5545 YYYX= 400.0598 YYYZ= 87.2538 ZZZX= 70.1905 ZZZY= 166.0198 XXYY= -3813.2141 XXZZ= -3393.3898 YYZZ= -783.7564 XXYZ= 94.0035 YYXZ= 57.9243 ZZXY= -20.7478 N-N= 3.112209967364D+03 E-N=-1.042456822643D+04 KE= 1.781285608705D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD\6-31G(d,p)\C22H17F2N5O1S1\ JACOL\01-Jul-2023\0\\# APFD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, sol vent=chloroform)\\gaussian input\\0,1\S,0,0.755617,-1.648166,2.625176\ F,0,-3.559696,-0.992424,1.760091\F,0,-6.957358,-0.900079,-1.465839\O,0 ,-0.770165,0.263991,-1.213835\N,0,-2.124554,1.985149,0.75696\N,0,1.552 755,-1.074005,0.258686\N,0,-1.844972,2.693608,-0.358471\N,0,-3.712053, 3.486064,0.628938\N,0,8.602593,0.953145,-1.736082\C,0,-1.495268,-0.220 713,-0.108244\C,0,-0.875458,-1.58915,0.299737\C,0,-1.368585,0.791864,1 .05804\C,0,-2.971496,-0.418794,-0.465681\C,0,-0.802951,-2.541048,-0.89 5483\C,0,0.485723,-1.415526,0.911823\C,0,-3.93351,-0.789586,0.474206\C ,0,-3.419596,-0.220224,-1.772637\C,0,2.651072,-0.97053,1.080288\C,0,-5 .275007,-0.957513,0.170315\C,0,-4.755526,-0.378304,-2.129775\C,0,-3.24 5024,2.45967,1.321368\C,0,2.405817,-1.24461,2.40339\C,0,-5.663422,-0.7 44454,-1.145942\C,0,3.937304,-0.573021,0.495448\C,0,-2.825484,3.582295 ,-0.389081\C,0,5.135061,-0.65118,1.222383\C,0,3.973699,-0.098915,-0.82 4889\C,0,6.336397,-0.258345,0.654171\C,0,5.169954,0.295111,-1.404338\C ,0,6.359048,0.218724,-0.665141\C,0,7.595658,0.623383,-1.255841\H,0,-1. 536793,-2.013755,1.06228\H,0,-0.316015,1.058769,1.178592\H,0,-1.745614 ,0.38461,1.994852\H,0,-0.130033,-2.139145,-1.654284\H,0,-1.793307,-2.6 75588,-1.338455\H,0,-0.428778,-3.517762,-0.577795\H,0,-0.977621,1.2153 19,-1.288383\H,0,-2.687368,0.059905,-2.521816\H,0,-5.989043,-1.241735, 0.934548\H,0,-5.094196,-0.222234,-3.148238\H,0,-3.669177,2.037181,2.22 1195\H,0,3.088557,-1.220883,3.24134\H,0,-2.892448,4.325221,-1.171664\H ,0,5.134692,-1.03371,2.238181\H,0,3.046435,-0.042728,-1.385106\H,0,7.2 5982,-0.322985,1.220662\H,0,5.19191,0.663923,-2.424872\\Version=ES64L- G16RevA.03\HF=-1794.2585737\RMSD=4.764e-09\Dipole=-1.9764863,-1.198881 ,1.9880688\Quadrupole=-35.3327151,9.038801,26.2939141,-3.1167877,19.08 17567,-4.2291188\PG=C01 [X(C22H17F2N5O1S1)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 28 minutes 37.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 23.9 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 21:01:19 2023.