Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8460.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= 8462. 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 5-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=a cetonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.90259 8.10318 6.70696 F -1.69797 11.03086 3.03332 F 2.32113 9.16967 -0.07425 O 1.1773 8.3153 4.49234 N 1.07966 11.28666 4.98077 N 2.36546 11.0703 5.3255 N 2.1586 13.02504 4.21188 N -0.48051 7.32631 6.51178 N 3.57705 4.01504 12.0286 C 2.96832 12.14007 4.84411 C 0.97728 12.44835 4.31557 C 0.04692 10.3138 5.24086 C 0.06348 9.13361 4.23951 C -1.25813 8.31926 4.39588 C -1.26252 7.08959 3.48709 C -1.4279 7.89538 5.82432 C -2.17053 7.37485 8.07229 C -0.87721 7.02784 7.79548 C 2.82073 4.52517 11.31308 C 0.0691 6.38531 8.71249 C -0.20938 6.27071 10.07859 C 0.68635 5.65981 10.93407 C 1.88981 5.15322 10.43256 C 2.18138 5.26488 9.07039 C 1.27572 5.87552 8.22322 C 0.19275 9.62965 2.8119 C 1.22133 9.1716 1.99501 C 1.31769 9.62794 0.69363 C 0.42406 10.53339 0.15338 C -0.6043 11.00036 0.96018 C -0.69794 10.54242 2.25904 H 4.02902 12.28941 4.96028 H 0.03751 12.82426 3.9468 H 0.99185 7.85406 5.32829 H -2.08514 8.97509 4.12532 H -2.72737 7.23221 8.98202 H -1.1276 6.67247 10.48251 H 0.46447 5.57789 11.98801 H 3.1107 4.87237 8.68399 H 1.49492 5.95674 7.16919 H 1.93766 8.46471 2.3817 H 0.53455 10.86483 -0.86815 H -1.32884 11.71358 0.59634 H -0.90755 10.83153 5.20945 H 0.19915 9.92103 6.2433 H -0.4121 6.45218 3.72166 H -2.17805 6.51813 3.62761 H -1.19769 7.38742 2.44212 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103175 6.706958 2 9 0 -1.697966 11.030864 3.033322 3 9 0 2.321130 9.169670 -0.074246 4 8 0 1.177304 8.315299 4.492336 5 7 0 1.079658 11.286660 4.980768 6 7 0 2.365460 11.070303 5.325503 7 7 0 2.158603 13.025042 4.211875 8 7 0 -0.480508 7.326305 6.511776 9 7 0 3.577051 4.015035 12.028603 10 6 0 2.968324 12.140068 4.844110 11 6 0 0.977277 12.448353 4.315568 12 6 0 0.046922 10.313802 5.240856 13 6 0 0.063481 9.133608 4.239505 14 6 0 -1.258134 8.319265 4.395884 15 6 0 -1.262516 7.089592 3.487092 16 6 0 -1.427901 7.895382 5.824325 17 6 0 -2.170533 7.374848 8.072289 18 6 0 -0.877206 7.027840 7.795476 19 6 0 2.820730 4.525174 11.313080 20 6 0 0.069098 6.385313 8.712489 21 6 0 -0.209383 6.270710 10.078589 22 6 0 0.686354 5.659811 10.934071 23 6 0 1.889808 5.153215 10.432563 24 6 0 2.181378 5.264879 9.070393 25 6 0 1.275715 5.875520 8.223224 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995007 28 6 0 1.317694 9.627936 0.693627 29 6 0 0.424057 10.533389 0.153381 30 6 0 -0.604302 11.000362 0.960184 31 6 0 -0.697943 10.542415 2.259044 32 1 0 4.029020 12.289412 4.960277 33 1 0 0.037514 12.824264 3.946802 34 1 0 0.991854 7.854064 5.328287 35 1 0 -2.085137 8.975090 4.125316 36 1 0 -2.727365 7.232211 8.982015 37 1 0 -1.127599 6.672471 10.482506 38 1 0 0.464468 5.577892 11.988006 39 1 0 3.110695 4.872368 8.683994 40 1 0 1.494920 5.956741 7.169186 41 1 0 1.937664 8.464713 2.381695 42 1 0 0.534546 10.864829 -0.868153 43 1 0 -1.328844 11.713584 0.596341 44 1 0 -0.907545 10.831526 5.209447 45 1 0 0.199145 9.921035 6.243299 46 1 0 -0.412095 6.452178 3.721656 47 1 0 -2.178046 6.518127 3.627612 48 1 0 -1.197689 7.387421 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849545 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784554 0.000000 5 N 5.382622 3.401937 5.619258 3.012820 0.000000 6 N 6.201987 4.665520 5.724654 3.113829 1.348681 7 N 7.487717 4.498762 5.767247 4.819054 2.185701 8 N 2.551101 5.225476 7.390728 2.793669 4.523551 9 N 9.328374 12.568323 13.214634 9.002576 10.430028 10 C 7.364398 5.126748 5.782071 4.237966 2.077027 11 C 6.297039 3.287910 5.641469 4.141665 1.342573 12 C 3.966858 2.903794 5.893333 2.414966 1.442443 13 C 3.993458 2.856073 4.868955 1.405046 2.493536 14 C 2.844644 3.066398 5.789333 2.437350 3.822668 15 C 3.752964 3.991134 5.463732 2.909570 5.033113 16 C 1.731165 4.206409 7.104378 2.955946 4.301187 17 C 1.711870 6.243473 9.474305 4.990844 5.951766 18 C 2.538386 6.275027 8.760669 4.097474 5.467124 19 C 8.171589 11.458491 12.308214 7.974236 9.425879 20 C 3.975443 7.546959 9.488467 4.771023 6.242610 21 C 4.688198 8.631960 10.857602 6.108148 7.266991 22 C 6.059624 9.846574 11.669389 6.984884 8.201093 23 C 6.749037 10.107801 11.256597 6.767033 8.246063 24 C 6.283988 9.205548 9.944413 5.592122 7.362110 25 C 4.971897 7.896546 8.988455 4.458894 6.311291 26 C 5.204115 2.363733 3.615437 2.349628 2.869892 27 C 6.352221 3.613478 2.343369 2.640424 3.661737 28 C 7.503057 4.066520 1.344069 4.021556 4.603000 29 C 7.740924 3.611720 2.347430 4.930906 4.929594 30 C 6.833831 2.344127 3.602725 4.781190 4.368385 31 C 5.531212 1.355778 4.055055 3.669358 3.334898 32 H 8.283883 6.172153 6.164098 4.913739 3.115232 33 H 6.208975 2.657559 5.894047 4.682680 2.125882 34 H 4.138780 4.753320 5.717093 0.972596 3.451260 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132768 10.547839 6.047870 6.851420 37 H 4.410474 8.649350 11.383090 6.625224 7.512113 38 H 6.753045 10.705017 12.721870 8.011654 9.059243 39 H 7.106786 9.642634 9.787593 5.758626 7.679983 40 H 4.915175 7.283311 7.966985 3.581787 5.776647 41 H 6.501284 4.497505 2.583729 2.248394 3.931252 42 H 8.764871 4.498131 2.587612 5.970602 5.889394 43 H 7.269895 2.557584 4.499277 5.745250 5.020592 44 H 3.696843 2.323795 6.411203 3.345481 2.051443 45 H 3.624964 3.890335 6.706619 2.569252 2.057722 46 H 4.223789 4.805375 5.409635 2.567364 5.213723 47 H 3.538321 4.576948 6.401329 3.903325 5.931490 48 H 4.648424 3.724845 4.678739 3.271840 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850185 6.688053 0.000000 9 N 9.806952 12.012221 7.606818 0.000000 10 C 1.318932 1.355931 6.152062 10.862948 0.000000 11 C 2.201373 1.318656 5.760542 11.720520 2.082946 12 C 2.440303 3.587314 3.289158 9.910085 3.468032 13 C 3.198326 4.419679 2.953893 9.960673 4.224034 14 C 4.643580 5.818272 2.463264 10.008187 5.715102 15 C 5.691048 6.889044 3.133095 10.287454 6.726724 16 C 4.971774 6.463468 1.301534 8.865647 6.189101 17 C 6.463471 8.097463 2.300813 7.744384 7.715978 18 C 5.740832 7.617399 1.376349 6.843739 7.045107 19 C 8.882402 11.095642 6.465062 1.159412 9.992796 20 C 6.220457 8.289002 2.455742 5.377784 7.515788 21 C 7.228951 9.254550 3.729604 4.819513 8.482155 22 C 7.971754 10.079785 4.867799 3.501345 9.180890 23 C 7.830724 10.036676 5.070827 2.586423 9.011666 24 C 6.910936 9.155646 4.228668 3.501574 8.108574 25 C 6.047322 8.245367 2.849237 4.820629 7.316276 26 C 3.621375 4.165714 4.409968 11.310399 4.258624 27 C 4.000790 4.543348 5.167451 11.524437 4.470033 28 C 4.963115 4.962411 6.510138 12.848776 5.124636 29 C 5.550511 5.068368 7.178636 13.908674 5.572939 30 C 5.280188 4.722972 6.658393 13.740029 5.398839 31 C 4.366495 4.258737 5.336326 12.503061 4.761993 32 H 2.094528 2.144695 6.882981 10.891778 1.077439 33 H 3.224365 2.146997 6.088924 12.467812 3.140531 34 H 3.497284 5.417259 1.961384 8.143440 4.744543 35 H 5.063416 5.866765 3.314893 10.914415 6.005932 36 H 7.351047 8.954541 3.340554 7.705685 8.581969 37 H 7.624767 9.511840 4.075895 5.620152 8.857918 38 H 8.841340 10.899466 5.825721 3.483151 10.018318 39 H 7.088669 9.347322 4.861798 3.484095 8.220976 40 H 5.505045 7.690711 2.492029 5.632000 6.768340 41 H 3.954506 4.918839 4.919461 10.749421 4.542464 42 H 6.461876 5.754195 8.247111 14.916529 6.338727 43 H 6.035451 5.191753 7.413519 14.629835 6.057316 44 H 3.283755 3.899734 3.763641 10.633769 4.107081 45 H 2.618413 4.195357 2.695669 8.930892 3.814471 46 H 5.622652 7.074697 2.924645 9.531963 6.711127 47 H 6.651961 7.841418 3.442846 10.486337 7.718239 48 H 5.879928 6.795550 4.132818 11.228169 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547849 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866802 3.896902 2.549979 1.529058 0.000000 16 C 5.365703 2.892109 2.503813 1.499647 2.477763 17 C 7.054227 4.644520 4.772241 3.903889 4.682937 18 C 6.703046 4.263525 4.238405 3.656516 4.326020 19 C 10.730343 8.835957 8.881191 8.881433 9.192128 20 C 7.544412 5.242686 5.249833 4.912718 5.438196 21 C 8.531345 6.309988 6.508882 6.131035 6.725139 22 C 9.485437 7.381138 7.567856 7.321313 7.829423 23 C 9.563963 7.548623 7.585049 7.508322 7.869325 24 C 8.698306 6.686769 6.541409 6.558243 6.809055 25 C 7.652514 5.486602 5.287217 5.200078 5.508860 26 C 3.289616 2.527682 1.516853 2.516190 3.004265 27 C 4.022645 3.635847 2.525830 3.555054 3.567989 28 C 4.603161 4.771013 3.793502 4.696192 4.572102 29 C 4.614861 5.106158 4.334260 5.072568 5.081131 30 C 3.982044 4.384018 3.832056 4.406792 4.702407 31 C 3.266229 3.081930 2.546906 3.134054 3.707942 32 H 3.123147 4.454084 5.118995 6.635857 7.563647 33 H 1.077243 2.824373 3.702336 4.709076 5.898125 34 H 4.704605 2.636447 1.919520 2.479563 3.009419 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918853 5.584724 5.821987 4.936894 5.688612 37 H 8.707608 6.489506 6.815492 6.306817 7.009138 38 H 10.311766 8.253922 8.534821 8.253654 8.805297 39 H 9.001676 7.130996 6.870019 7.025358 7.144848 40 H 7.110001 4.979873 4.552420 4.566402 4.737575 41 H 4.531180 3.894719 2.722396 3.780375 3.654314 42 H 5.438246 6.153162 5.413612 6.115855 6.037384 43 H 4.437424 5.042186 4.676269 5.095383 5.453636 44 H 2.639262 1.086293 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846449 4.213099 46 H 6.183624 4.175022 2.772076 2.157865 1.088362 47 H 6.752550 4.686170 3.498514 2.163464 1.088353 48 H 5.818360 4.236235 2.805408 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530807 1.466030 4.218373 0.000000 21 C 4.714139 3.015041 2.496365 3.708429 1.398898 22 C 5.964676 4.392374 3.763908 2.446755 2.417185 23 C 6.305754 5.195471 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753449 2.446544 2.417684 25 C 4.140543 3.761302 2.479088 3.709139 1.398282 26 C 3.835225 6.192012 5.722790 10.258271 6.734838 27 C 4.828127 7.187933 6.530313 10.534413 7.363124 28 C 6.071581 8.466923 7.874919 11.877293 8.739322 29 C 6.522916 8.911643 8.507865 12.898898 9.517923 30 C 5.829158 8.135076 7.910539 12.682325 9.047120 31 C 4.500095 6.782022 6.560217 11.426453 7.714713 32 H 7.059183 8.501295 7.732629 10.104527 8.038561 33 H 5.474159 7.182705 7.017659 11.440421 8.010796 34 H 2.470420 4.214248 3.203600 7.088303 3.802832 35 H 2.117631 4.259890 4.326772 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934295 37 H 4.825385 2.718491 2.721969 4.570562 2.155807 38 H 6.851480 5.050259 4.634625 2.667529 3.396654 39 H 6.157530 5.876050 4.619402 2.667717 3.397223 40 H 3.756310 4.032638 2.677027 4.580285 2.144394 41 H 4.847976 7.102672 6.268742 9.801500 6.920578 42 H 7.580111 9.971405 9.579875 13.921218 10.586378 43 H 6.474588 8.684634 8.601611 13.555099 9.809005 44 H 3.044632 4.662577 4.599619 9.535431 5.744036 45 H 2.631746 3.929841 3.455194 7.854343 4.314527 46 H 2.745162 4.782409 4.140498 8.473147 5.014422 47 H 2.699092 4.526498 4.395803 9.382219 5.560870 48 H 3.427876 5.713614 5.374982 10.150570 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382318 0.000000 26 C 8.015551 9.053896 8.999616 7.885093 6.674490 27 C 8.706686 9.619029 9.369452 8.139119 7.046828 28 C 10.083672 11.000514 10.733001 9.484325 8.412920 29 C 10.820417 11.834012 11.694284 10.505164 9.356465 30 C 10.279634 11.387085 11.407703 10.316553 9.085715 31 C 8.923645 10.050482 10.126517 9.085007 7.826026 32 H 8.965821 9.529493 9.243779 8.345711 7.704902 33 H 8.978243 10.028575 10.214748 9.380386 8.252634 34 H 5.149306 6.027677 5.844189 4.703425 3.517936 35 H 6.802469 8.064204 8.377845 7.511498 6.139667 36 H 2.909844 4.235144 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393435 38 H 2.140081 1.080150 2.152057 3.399739 3.862679 39 H 3.863052 3.400050 2.151031 1.080277 2.141442 40 H 3.386422 3.862163 3.383965 2.136466 1.079650 41 H 8.286473 9.087155 8.705446 7.418694 6.423827 42 H 11.894979 12.899913 12.734420 11.525892 10.396907 43 H 10.990500 12.148162 12.253547 11.212360 9.951686 44 H 6.707982 7.877720 8.206664 7.445529 6.197699 45 H 5.310482 6.356001 6.568134 5.796680 4.630907 46 H 6.362753 7.338485 7.212651 6.061746 4.842040 47 H 6.749219 7.894671 8.044736 7.085130 5.784553 48 H 7.780710 8.868342 8.852768 7.736749 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817434 2.425220 1.382135 0.000000 30 C 2.437821 2.783549 2.376694 1.387990 0.000000 31 C 1.390005 2.373277 2.711014 2.385955 1.380406 32 H 5.138756 5.137774 5.713059 6.259842 6.255403 33 H 3.393766 4.307304 4.736932 4.448322 3.557869 34 H 3.181747 3.591562 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234998 8.256614 9.528871 9.938512 9.113514 37 H 8.326256 9.154274 10.513628 11.135760 10.472779 38 H 10.034521 10.646483 12.028876 12.830313 12.335247 39 H 8.101093 8.172861 9.469754 10.584731 10.536164 40 H 5.845675 6.097729 7.445935 8.444760 8.270221 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896824 3.396524 2.140650 1.079626 2.158277 43 H 3.400985 3.862812 3.370987 2.159105 1.079828 44 H 2.898863 4.197627 5.176190 5.236970 4.263414 45 H 3.443759 4.433339 5.668855 6.124758 5.451768 46 H 3.360038 3.611736 4.716627 5.485255 5.324345 47 H 3.995958 4.611079 5.522624 5.912998 5.448144 48 H 2.664145 3.038888 3.795298 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388146 5.246156 0.000000 35 H 2.804244 7.004627 4.399279 3.488798 0.000000 36 H 7.763655 9.348711 8.016794 5.250621 5.199770 37 H 9.098703 9.414657 9.050827 5.696860 6.828821 38 H 10.984097 10.350822 10.832966 7.057687 8.936629 39 H 9.377374 8.349966 9.752850 4.963947 8.038068 40 H 7.067287 7.169635 7.724679 2.691063 5.585014 41 H 3.358320 5.064699 5.006577 3.154339 4.414026 42 H 3.376735 6.943442 5.222089 6.904325 5.947149 43 H 2.129379 6.934135 3.784988 6.532446 4.530452 44 H 2.971935 5.153367 2.541341 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395413 3.255550 46 H 4.353273 7.438480 6.391895 2.552963 3.054029 47 H 4.500953 8.579708 6.691633 3.837354 2.508587 48 H 3.199570 7.595335 5.774864 3.652645 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304016 4.943496 4.291477 0.000000 40 H 4.768738 4.285786 4.942306 2.466016 0.000000 41 H 8.175927 8.844835 10.138306 7.348464 5.422731 42 H 10.993716 12.213765 13.900987 11.566747 9.466280 43 H 9.610312 11.099080 13.062646 11.485725 9.182438 44 H 5.522597 6.719473 8.685157 7.983126 5.777192 45 H 4.826469 5.503117 7.206590 6.318477 4.272227 46 H 5.800026 6.802174 8.358545 6.287340 3.970847 47 H 5.429668 6.936630 8.818339 7.499754 5.133087 48 H 6.718201 8.072414 9.857033 7.990535 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371522 6.436922 6.187925 4.651632 4.331890 47 H 4.720230 6.816442 6.074745 4.766737 4.906388 48 H 3.315818 5.104009 4.705294 4.427656 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 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): 0.2389096 0.0704137 0.0657435 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467718917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069198730 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.87D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2213 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1302 830. Error on total polarization charges = 0.02198 SCF Done: E(RPW6B95D3) = -1797.97497917 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12127156D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2213 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1302 830. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 13 New state 9 was old state 14 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 9 New state 8 was old state 6 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 148 NMult 146 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7428 1.2113 -1.6003 7.0657 0.7256 2 -0.1491 -0.2217 0.6917 0.5499 0.0625 3 -0.2181 0.2855 -0.4697 0.3497 0.0420 4 -0.0092 -0.3978 0.6359 0.5626 0.0681 5 -0.3140 0.4566 -0.7981 0.9441 0.1194 6 0.1210 -0.0020 -0.0965 0.0239 0.0030 7 -0.3288 0.1420 0.0636 0.1323 0.0175 8 -0.3085 0.0182 0.1783 0.1273 0.0169 9 0.6624 -0.4396 0.1221 0.6469 0.0864 10 0.0684 0.1161 -0.5858 0.3614 0.0487 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2713 -0.1884 0.2490 0.1711 0.7404 2 0.0264 0.0384 -0.1194 0.0164 0.0642 3 0.0396 -0.0520 0.0860 0.0117 0.0431 4 0.0031 0.0732 -0.1179 0.0193 0.0708 5 0.0603 -0.0879 0.1542 0.0351 0.1235 6 -0.0229 -0.0003 0.0196 0.0009 0.0032 7 0.0657 -0.0289 -0.0129 0.0053 0.0179 8 0.0617 -0.0048 -0.0362 0.0051 0.0172 9 -0.1344 0.0885 -0.0248 0.0265 0.0882 10 -0.0148 -0.0259 0.1191 0.0151 0.0497 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0691 4.4338 -3.1950 2 -2.3127 -0.3025 -0.5594 3 1.8736 0.8093 -0.4544 4 -2.9257 -0.9523 -0.3729 5 3.1910 0.8628 -0.8574 6 0.0988 -0.9272 0.0484 7 0.6180 1.1515 -0.4130 8 -0.4731 0.9250 -0.9567 9 -2.0588 -2.9397 1.4239 10 1.6662 -0.2024 0.1813 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0051 -4.6121 8.1778 3.0319 4.9110 -0.1313 2 -0.2685 1.1678 -2.9439 0.5216 0.2911 -1.2117 3 0.1829 -1.4016 2.1842 0.3299 0.7797 0.4614 4 -0.7680 2.1637 -1.6628 0.5148 -0.1432 -1.0774 5 0.1898 -2.5980 3.1963 0.7242 0.9635 1.4430 6 -0.1069 -0.4721 -1.2229 0.1197 -0.8595 1.3937 7 0.2514 -0.6453 -0.4027 0.7868 1.1046 -0.7409 8 0.1520 0.0023 -0.7319 0.7449 0.7360 -0.7584 9 -0.3994 2.1440 -0.3733 -1.3248 -2.4293 1.0224 10 0.0623 -0.6716 3.4254 -0.3514 0.0178 1.1354 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 113.1833 138.9986 -179.6109 24.1903 89.73 2 -37.8396 74.4429 -61.2438 -8.2135 91.11 3 -24.0098 48.9059 -52.4752 -9.1930 91.78 4 -147.9562 180.0275 -167.2360 -45.0549 94.63 5 -21.7730 66.2673 -102.8608 -19.4555 91.40 6 6.1575 -66.2186 56.0456 -1.3385 92.20 7 -11.0404 13.2307 42.9090 15.0331 82.74 8 11.9799 -25.5464 17.1447 1.1927 89.43 9 -84.0559 125.3895 -107.6556 -22.1073 91.71 10 -25.4517 38.2073 -5.4171 2.4462 89.42 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7480.0312 -3797.9523 -3615.6869 22.1306 2 -243.7749 -47.4206 273.6584 -5.8457 3 288.9428 -163.3871 -150.9339 -8.4594 4 -18.9871 -267.8781 167.6898 -39.7251 5 708.6338 -278.5886 -483.9573 -17.9707 6 -8.4543 -1.3076 3.3001 -2.1539 7 143.6881 -115.6506 18.5817 15.5397 8 -103.2224 -11.9041 120.6489 1.8408 9 964.3292 -913.9566 -122.9037 -24.1771 10 -80.5747 16.6253 75.0986 3.7164 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4728 -0.2282 -0.3985 1.0995 0.7330 2 -0.0039 -0.0085 -0.0826 0.0951 0.0634 3 -0.0086 -0.0148 -0.0404 0.0639 0.0426 4 -0.0000 -0.0291 -0.0750 0.1041 0.0694 5 -0.0189 -0.0401 -0.1230 0.1821 0.1214 6 -0.0028 0.0000 -0.0019 0.0047 0.0031 7 -0.0216 -0.0041 -0.0008 0.0265 0.0177 8 -0.0190 -0.0001 -0.0065 0.0256 0.0171 9 -0.0890 -0.0389 -0.0030 0.1310 0.0873 10 -0.0010 -0.0030 -0.0698 0.0738 0.0492 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1918 eV 295.78 nm f=0.7256 =0.000 113 -> 114 0.69896 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82093391 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.6424 eV 267.07 nm f=0.0625 =0.000 109 -> 114 0.38417 113 -> 115 0.52403 113 -> 116 -0.16359 113 -> 117 -0.17475 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9070 eV 252.67 nm f=0.0420 =0.000 112 -> 114 0.68445 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9395 eV 251.01 nm f=0.0681 =0.000 109 -> 114 -0.38997 113 -> 115 0.42828 113 -> 117 0.33024 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1601 eV 240.28 nm f=0.1194 =0.000 108 -> 114 0.10268 110 -> 118 0.13269 111 -> 114 0.53191 112 -> 114 -0.12219 112 -> 115 0.19528 112 -> 116 0.30651 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1701 eV 239.81 nm f=0.0030 =0.000 110 -> 118 0.18723 111 -> 114 -0.40968 112 -> 115 0.23478 112 -> 116 0.42156 113 -> 116 -0.13150 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3911 eV 229.98 nm f=0.0175 =0.000 103 -> 114 -0.11463 106 -> 114 0.28387 106 -> 115 0.11994 107 -> 114 0.46197 107 -> 115 0.18980 109 -> 114 0.15602 110 -> 114 0.12167 113 -> 117 0.14337 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4300 eV 228.33 nm f=0.0169 =0.000 112 -> 116 0.10720 113 -> 116 0.58906 113 -> 117 -0.10543 113 -> 119 -0.10678 113 -> 120 0.20888 113 -> 122 0.11185 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4527 eV 227.38 nm f=0.0864 =0.000 106 -> 114 0.14142 108 -> 114 -0.22997 109 -> 114 -0.21634 110 -> 114 0.43579 111 -> 114 0.10749 113 -> 116 -0.11210 113 -> 117 -0.31401 113 -> 120 0.11689 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5009 eV 225.39 nm f=0.0487 =0.000 107 -> 114 0.15416 108 -> 114 0.14754 109 -> 114 -0.10670 110 -> 114 -0.28026 113 -> 116 -0.22251 113 -> 119 -0.26179 113 -> 120 0.38959 113 -> 122 0.17225 113 -> 123 0.10999 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27790 -24.90060 -24.89303 -19.30164 -14.55762 Alpha occ. eigenvalues -- -14.49404 -14.48311 -14.47284 -14.46283 -10.39598 Alpha occ. eigenvalues -- -10.39276 -10.38908 -10.38144 -10.36659 -10.35378 Alpha occ. eigenvalues -- -10.35024 -10.34932 -10.34868 -10.34656 -10.34048 Alpha occ. eigenvalues -- -10.33628 -10.33244 -10.33150 -10.32612 -10.32572 Alpha occ. eigenvalues -- -10.32073 -10.31875 -10.31862 -10.31623 -10.31596 Alpha occ. eigenvalues -- -10.29030 -8.09155 -6.02721 -6.02380 -6.02145 Alpha occ. eigenvalues -- -1.28518 -1.27996 -1.12551 -1.08273 -1.02015 Alpha occ. eigenvalues -- -0.95416 -0.94723 -0.91800 -0.91702 -0.88514 Alpha occ. eigenvalues -- -0.86186 -0.84507 -0.83569 -0.81221 -0.80051 Alpha occ. eigenvalues -- -0.79382 -0.77609 -0.76382 -0.70770 -0.69280 Alpha occ. eigenvalues -- -0.67676 -0.66957 -0.66117 -0.65949 -0.63972 Alpha occ. eigenvalues -- -0.62854 -0.62104 -0.59335 -0.59122 -0.57886 Alpha occ. eigenvalues -- -0.57316 -0.56740 -0.55457 -0.54928 -0.53086 Alpha occ. eigenvalues -- -0.52095 -0.51666 -0.50851 -0.50651 -0.50011 Alpha occ. eigenvalues -- -0.49066 -0.48647 -0.47953 -0.47737 -0.47030 Alpha occ. eigenvalues -- -0.46257 -0.46172 -0.46024 -0.45558 -0.44894 Alpha occ. eigenvalues -- -0.44368 -0.43432 -0.43367 -0.43060 -0.42007 Alpha occ. eigenvalues -- -0.41099 -0.40723 -0.40300 -0.39700 -0.39279 Alpha occ. eigenvalues -- -0.38862 -0.38697 -0.38120 -0.37623 -0.36927 Alpha occ. eigenvalues -- -0.36546 -0.36394 -0.33136 -0.32375 -0.31718 Alpha occ. eigenvalues -- -0.31496 -0.31309 -0.30906 -0.29570 -0.29315 Alpha occ. eigenvalues -- -0.28491 -0.27063 -0.25363 Alpha virt. eigenvalues -- -0.07223 -0.04163 -0.03134 -0.02267 -0.01430 Alpha virt. eigenvalues -- -0.00846 -0.00495 -0.00264 0.00413 0.00684 Alpha virt. eigenvalues -- 0.00985 0.01263 0.01688 0.01944 0.02423 Alpha virt. eigenvalues -- 0.02510 0.02731 0.02824 0.02877 0.03197 Alpha virt. eigenvalues -- 0.03413 0.03864 0.04516 0.04716 0.04986 Alpha virt. eigenvalues -- 0.05293 0.05610 0.05646 0.05806 0.06382 Alpha virt. eigenvalues -- 0.06604 0.06879 0.07013 0.07771 0.07939 Alpha virt. eigenvalues -- 0.08103 0.08342 0.08763 0.08971 0.09393 Alpha virt. eigenvalues -- 0.09450 0.09728 0.10216 0.10540 0.10852 Alpha virt. eigenvalues -- 0.10916 0.11068 0.11209 0.11333 0.11697 Alpha virt. eigenvalues -- 0.11916 0.12177 0.12328 0.12371 0.12590 Alpha virt. eigenvalues -- 0.12709 0.12921 0.13212 0.13281 0.13506 Alpha virt. eigenvalues -- 0.13715 0.13807 0.13970 0.14199 0.14469 Alpha virt. eigenvalues -- 0.14605 0.14673 0.14930 0.15141 0.15219 Alpha virt. eigenvalues -- 0.15420 0.15672 0.16011 0.16060 0.16411 Alpha virt. eigenvalues -- 0.16520 0.16607 0.17056 0.17324 0.17478 Alpha virt. eigenvalues -- 0.17660 0.17867 0.18019 0.18171 0.18332 Alpha virt. eigenvalues -- 0.18373 0.18601 0.18866 0.19146 0.19388 Alpha virt. eigenvalues -- 0.19514 0.19729 0.20026 0.20402 0.20744 Alpha virt. eigenvalues -- 0.20864 0.21061 0.21165 0.21522 0.21876 Alpha virt. eigenvalues -- 0.21974 0.22568 0.22805 0.22932 0.23268 Alpha virt. eigenvalues -- 0.23329 0.23599 0.23769 0.24222 0.24384 Alpha virt. eigenvalues -- 0.24538 0.24698 0.24895 0.25156 0.25365 Alpha virt. eigenvalues -- 0.25471 0.25907 0.26238 0.26316 0.26555 Alpha virt. eigenvalues -- 0.26682 0.26809 0.26864 0.27145 0.27282 Alpha virt. eigenvalues -- 0.27364 0.27656 0.27844 0.28159 0.28353 Alpha virt. eigenvalues -- 0.28596 0.28740 0.29048 0.29239 0.29355 Alpha virt. eigenvalues -- 0.29563 0.29778 0.30049 0.30303 0.30853 Alpha virt. eigenvalues -- 0.30967 0.31221 0.31450 0.31632 0.31699 Alpha virt. eigenvalues -- 0.31937 0.32205 0.32420 0.32766 0.33148 Alpha virt. eigenvalues -- 0.33364 0.33497 0.33852 0.34230 0.34542 Alpha virt. eigenvalues -- 0.34699 0.34878 0.35325 0.35730 0.35940 Alpha virt. eigenvalues -- 0.36195 0.36342 0.36855 0.36960 0.37440 Alpha virt. eigenvalues -- 0.37846 0.38306 0.38510 0.38794 0.38908 Alpha virt. eigenvalues -- 0.39236 0.39413 0.39724 0.40158 0.40713 Alpha virt. eigenvalues -- 0.40837 0.41437 0.41596 0.41794 0.41895 Alpha virt. eigenvalues -- 0.42168 0.42427 0.42580 0.43131 0.43415 Alpha virt. eigenvalues -- 0.43845 0.44573 0.44814 0.45004 0.45391 Alpha virt. eigenvalues -- 0.45476 0.45952 0.46090 0.46587 0.46842 Alpha virt. eigenvalues -- 0.46986 0.47364 0.47675 0.48124 0.48559 Alpha virt. eigenvalues -- 0.49045 0.49243 0.49307 0.49384 0.49727 Alpha virt. eigenvalues -- 0.50343 0.50498 0.50814 0.51281 0.51621 Alpha virt. eigenvalues -- 0.51957 0.52055 0.52203 0.52770 0.53446 Alpha virt. eigenvalues -- 0.53673 0.53775 0.54501 0.54914 0.55158 Alpha virt. eigenvalues -- 0.55875 0.56206 0.56486 0.56657 0.56894 Alpha virt. eigenvalues -- 0.56950 0.57799 0.58479 0.58726 0.58862 Alpha virt. eigenvalues -- 0.59560 0.59637 0.60027 0.60389 0.60665 Alpha virt. eigenvalues -- 0.60998 0.61354 0.61761 0.61881 0.62030 Alpha virt. eigenvalues -- 0.62711 0.62887 0.63198 0.63465 0.63628 Alpha virt. eigenvalues -- 0.64025 0.64336 0.64747 0.64917 0.65444 Alpha virt. eigenvalues -- 0.66027 0.66411 0.66537 0.66834 0.66952 Alpha virt. eigenvalues -- 0.67250 0.67823 0.68090 0.68532 0.68735 Alpha virt. eigenvalues -- 0.69183 0.69763 0.69813 0.70261 0.70392 Alpha virt. eigenvalues -- 0.70923 0.71064 0.71192 0.72052 0.72189 Alpha virt. eigenvalues -- 0.72243 0.72626 0.73050 0.73623 0.73798 Alpha virt. eigenvalues -- 0.74264 0.74362 0.74785 0.74905 0.75230 Alpha virt. eigenvalues -- 0.75530 0.75850 0.76230 0.76663 0.77144 Alpha virt. eigenvalues -- 0.77355 0.77632 0.77673 0.78244 0.78442 Alpha virt. eigenvalues -- 0.78578 0.78850 0.79390 0.79723 0.80080 Alpha virt. eigenvalues -- 0.80572 0.80773 0.81445 0.81538 0.81860 Alpha virt. eigenvalues -- 0.82137 0.82512 0.83025 0.83447 0.83673 Alpha virt. eigenvalues -- 0.83798 0.84030 0.84270 0.84850 0.85128 Alpha virt. eigenvalues -- 0.85418 0.85694 0.85958 0.86682 0.87765 Alpha virt. eigenvalues -- 0.87795 0.88080 0.88348 0.88597 0.89000 Alpha virt. eigenvalues -- 0.89239 0.89561 0.89738 0.89906 0.90051 Alpha virt. eigenvalues -- 0.90383 0.90569 0.91039 0.91207 0.91564 Alpha virt. eigenvalues -- 0.92246 0.92259 0.92355 0.93173 0.93537 Alpha virt. eigenvalues -- 0.93873 0.94315 0.94394 0.94813 0.95072 Alpha virt. eigenvalues -- 0.95669 0.95942 0.96216 0.96785 0.96846 Alpha virt. eigenvalues -- 0.97098 0.97937 0.98003 0.98251 0.98908 Alpha virt. eigenvalues -- 0.99128 1.00076 1.00242 1.00591 1.00849 Alpha virt. eigenvalues -- 1.00967 1.01833 1.01892 1.02458 1.02873 Alpha virt. eigenvalues -- 1.03481 1.03948 1.04262 1.04341 1.04891 Alpha virt. eigenvalues -- 1.05179 1.05660 1.05825 1.06414 1.06742 Alpha virt. eigenvalues -- 1.07514 1.07788 1.08214 1.08945 1.09241 Alpha virt. eigenvalues -- 1.10324 1.10583 1.10880 1.11205 1.11548 Alpha virt. eigenvalues -- 1.12206 1.12522 1.13360 1.13532 1.13896 Alpha virt. eigenvalues -- 1.14149 1.14571 1.15442 1.16157 1.16873 Alpha virt. eigenvalues -- 1.17197 1.17948 1.18286 1.18718 1.19373 Alpha virt. eigenvalues -- 1.19512 1.20650 1.20917 1.21081 1.21627 Alpha virt. eigenvalues -- 1.21730 1.22367 1.22579 1.23063 1.23506 Alpha virt. eigenvalues -- 1.24550 1.24642 1.25302 1.25594 1.26517 Alpha virt. eigenvalues -- 1.27650 1.27715 1.28323 1.28596 1.29007 Alpha virt. eigenvalues -- 1.29880 1.30302 1.31113 1.31444 1.32022 Alpha virt. eigenvalues -- 1.32510 1.33382 1.33713 1.34308 1.35046 Alpha virt. eigenvalues -- 1.35583 1.35665 1.35938 1.36066 1.36987 Alpha virt. eigenvalues -- 1.37700 1.38427 1.38977 1.39957 1.40727 Alpha virt. eigenvalues -- 1.41383 1.41702 1.42116 1.42557 1.43356 Alpha virt. eigenvalues -- 1.43707 1.44055 1.44434 1.45097 1.45203 Alpha virt. eigenvalues -- 1.45388 1.45742 1.46524 1.47497 1.47713 Alpha virt. eigenvalues -- 1.47791 1.48813 1.49537 1.50613 1.51582 Alpha virt. eigenvalues -- 1.51983 1.52545 1.52670 1.53224 1.53983 Alpha virt. eigenvalues -- 1.54473 1.54837 1.55004 1.55890 1.56855 Alpha virt. eigenvalues -- 1.56884 1.58380 1.58498 1.59736 1.60771 Alpha virt. eigenvalues -- 1.61737 1.61996 1.62525 1.63594 1.64471 Alpha virt. eigenvalues -- 1.65340 1.66029 1.66747 1.67771 1.68181 Alpha virt. eigenvalues -- 1.69161 1.69866 1.70659 1.70899 1.71972 Alpha virt. eigenvalues -- 1.72440 1.72969 1.74105 1.74713 1.75230 Alpha virt. eigenvalues -- 1.76348 1.76887 1.77635 1.78299 1.78991 Alpha virt. eigenvalues -- 1.79631 1.80532 1.80907 1.81613 1.82892 Alpha virt. eigenvalues -- 1.83347 1.84896 1.85277 1.86315 1.88563 Alpha virt. eigenvalues -- 1.88965 1.89116 1.89659 1.90189 1.90804 Alpha virt. eigenvalues -- 1.91702 1.92780 1.93724 1.95182 1.96439 Alpha virt. eigenvalues -- 1.96777 1.98152 1.99389 2.00090 2.00942 Alpha virt. eigenvalues -- 2.01176 2.02178 2.03270 2.03753 2.05103 Alpha virt. eigenvalues -- 2.05455 2.05594 2.06284 2.06912 2.08480 Alpha virt. eigenvalues -- 2.09192 2.09550 2.10437 2.11038 2.11598 Alpha virt. eigenvalues -- 2.12550 2.14340 2.15310 2.16171 2.16568 Alpha virt. eigenvalues -- 2.17459 2.18053 2.19537 2.20100 2.21027 Alpha virt. eigenvalues -- 2.22540 2.24301 2.25946 2.26547 2.28288 Alpha virt. eigenvalues -- 2.28706 2.29354 2.30634 2.31388 2.31854 Alpha virt. eigenvalues -- 2.32323 2.35406 2.35957 2.37121 2.37739 Alpha virt. eigenvalues -- 2.39722 2.40340 2.41165 2.42370 2.43503 Alpha virt. eigenvalues -- 2.44373 2.44635 2.46570 2.47013 2.47522 Alpha virt. eigenvalues -- 2.48699 2.50208 2.51821 2.52378 2.54210 Alpha virt. eigenvalues -- 2.54485 2.55597 2.55721 2.56760 2.57486 Alpha virt. eigenvalues -- 2.58439 2.58816 2.60940 2.61692 2.63126 Alpha virt. eigenvalues -- 2.64683 2.65162 2.66880 2.67477 2.69449 Alpha virt. eigenvalues -- 2.69640 2.71884 2.73034 2.75530 2.76600 Alpha virt. eigenvalues -- 2.77964 2.78323 2.80023 2.81948 2.83814 Alpha virt. eigenvalues -- 2.84697 2.86053 2.87702 2.88883 2.89528 Alpha virt. eigenvalues -- 2.89616 2.89859 2.90980 2.91269 2.91990 Alpha virt. eigenvalues -- 2.92896 2.93607 2.94141 2.94607 2.95997 Alpha virt. eigenvalues -- 2.96135 2.96962 2.97269 2.98192 2.99597 Alpha virt. eigenvalues -- 3.01084 3.02244 3.03879 3.04481 3.05739 Alpha virt. eigenvalues -- 3.06475 3.07752 3.08100 3.09295 3.10386 Alpha virt. eigenvalues -- 3.10941 3.11975 3.13388 3.13696 3.14758 Alpha virt. eigenvalues -- 3.15109 3.15517 3.16142 3.18341 3.18525 Alpha virt. eigenvalues -- 3.19300 3.19693 3.21676 3.22504 3.23008 Alpha virt. eigenvalues -- 3.23680 3.24924 3.25396 3.26324 3.26694 Alpha virt. eigenvalues -- 3.27611 3.28120 3.29130 3.30113 3.30556 Alpha virt. eigenvalues -- 3.31441 3.32291 3.33017 3.33750 3.34392 Alpha virt. eigenvalues -- 3.34699 3.35897 3.36343 3.37418 3.38124 Alpha virt. eigenvalues -- 3.38720 3.39355 3.40076 3.40379 3.40550 Alpha virt. eigenvalues -- 3.40872 3.41293 3.42413 3.42608 3.43479 Alpha virt. eigenvalues -- 3.44141 3.44516 3.45248 3.45788 3.46745 Alpha virt. eigenvalues -- 3.47045 3.47556 3.48072 3.48589 3.49180 Alpha virt. eigenvalues -- 3.50232 3.51021 3.51354 3.51799 3.52385 Alpha virt. eigenvalues -- 3.53320 3.54002 3.54591 3.56338 3.56477 Alpha virt. eigenvalues -- 3.57076 3.57263 3.57617 3.58027 3.58226 Alpha virt. eigenvalues -- 3.58572 3.59097 3.59807 3.60368 3.61265 Alpha virt. eigenvalues -- 3.61463 3.61808 3.62375 3.63026 3.63215 Alpha virt. eigenvalues -- 3.63693 3.64490 3.65332 3.65747 3.66533 Alpha virt. eigenvalues -- 3.67543 3.67988 3.68376 3.68931 3.69196 Alpha virt. eigenvalues -- 3.69864 3.70547 3.71684 3.72220 3.72340 Alpha virt. eigenvalues -- 3.73121 3.74588 3.75149 3.75310 3.75950 Alpha virt. eigenvalues -- 3.76523 3.77801 3.78078 3.79560 3.80428 Alpha virt. eigenvalues -- 3.80790 3.81674 3.82726 3.83692 3.84083 Alpha virt. eigenvalues -- 3.84408 3.85474 3.86377 3.87004 3.87883 Alpha virt. eigenvalues -- 3.89197 3.89979 3.91032 3.91243 3.92042 Alpha virt. eigenvalues -- 3.92874 3.94479 3.95260 3.96616 3.98603 Alpha virt. eigenvalues -- 3.99888 4.00308 4.01922 4.02379 4.03243 Alpha virt. eigenvalues -- 4.03898 4.05222 4.05571 4.06647 4.07473 Alpha virt. eigenvalues -- 4.07811 4.08458 4.08813 4.10753 4.11417 Alpha virt. eigenvalues -- 4.12841 4.12938 4.14498 4.15536 4.17004 Alpha virt. eigenvalues -- 4.17594 4.19161 4.19977 4.21610 4.22573 Alpha virt. eigenvalues -- 4.23362 4.25396 4.28078 4.31992 4.32304 Alpha virt. eigenvalues -- 4.35199 4.38861 4.39663 4.42870 4.50035 Alpha virt. eigenvalues -- 4.51463 4.51812 4.54597 4.56217 4.58517 Alpha virt. eigenvalues -- 4.65761 4.67251 4.68516 4.74841 4.78316 Alpha virt. eigenvalues -- 4.79990 4.81423 4.81679 4.85415 4.86970 Alpha virt. eigenvalues -- 4.88511 4.94434 4.97931 5.01533 5.03034 Alpha virt. eigenvalues -- 5.04137 5.06788 5.07875 5.09554 5.10222 Alpha virt. eigenvalues -- 5.10449 5.13517 5.14996 5.16164 5.17203 Alpha virt. eigenvalues -- 5.20267 5.21599 5.25629 5.27746 5.28882 Alpha virt. eigenvalues -- 5.32653 5.34701 5.37511 5.39922 5.45722 Alpha virt. eigenvalues -- 5.52456 5.53508 5.59795 5.63716 5.70928 Alpha virt. eigenvalues -- 5.73565 5.79187 5.94672 5.98389 6.40006 Alpha virt. eigenvalues -- 6.50403 6.55199 6.67718 6.81361 6.88467 Alpha virt. eigenvalues -- 6.99086 7.11640 7.16718 7.27917 7.49848 Alpha virt. eigenvalues -- 8.19620 8.22115 8.23450 8.23642 8.26331 Alpha virt. eigenvalues -- 8.26730 8.31451 8.31823 8.33235 8.34521 Alpha virt. eigenvalues -- 8.36363 8.37812 8.38697 8.40069 8.40895 Alpha virt. eigenvalues -- 8.43408 8.45552 8.46278 8.46923 8.47957 Alpha virt. eigenvalues -- 8.48477 8.49276 8.51511 8.51748 8.52662 Alpha virt. eigenvalues -- 8.53528 8.53741 8.54866 8.56906 8.58197 Alpha virt. eigenvalues -- 8.62254 8.62356 8.63374 8.66234 8.66508 Alpha virt. eigenvalues -- 8.66651 8.67218 8.70017 8.71633 8.72231 Alpha virt. eigenvalues -- 8.73211 8.74577 8.74814 8.77216 8.79109 Alpha virt. eigenvalues -- 8.81031 8.81359 8.83915 8.86637 8.87190 Alpha virt. eigenvalues -- 8.88955 8.94089 9.08957 9.16413 9.19938 Alpha virt. eigenvalues -- 9.23617 9.26177 9.29113 9.51408 9.59080 Alpha virt. eigenvalues -- 9.76663 9.81250 17.42148 17.82831 17.93801 Alpha virt. eigenvalues -- 23.76425 23.79434 23.93201 23.98039 24.04946 Alpha virt. eigenvalues -- 24.07031 24.08526 24.08903 24.10027 24.12420 Alpha virt. eigenvalues -- 24.13471 24.14245 24.15197 24.17015 24.20522 Alpha virt. eigenvalues -- 24.23023 24.23326 24.26067 24.26934 24.30933 Alpha virt. eigenvalues -- 24.31447 24.35334 35.67445 35.69404 35.81257 Alpha virt. eigenvalues -- 35.82833 35.94017 50.25857 66.95684 67.01484 Alpha virt. eigenvalues -- 189.57134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.735083 -0.003842 0.000018 -0.001022 -0.022426 -0.019610 2 F -0.003842 9.298409 0.000219 -0.001189 -0.037896 -0.006931 3 F 0.000018 0.000219 9.370454 0.002677 0.000843 0.000142 4 O -0.001022 -0.001189 0.002677 8.308790 0.027527 -0.000054 5 N -0.022426 -0.037896 0.000843 0.027527 6.841137 -0.215986 6 N -0.019610 -0.006931 0.000142 -0.000054 -0.215986 7.682232 7 N 0.000530 0.002193 0.000391 -0.001512 -0.005112 -0.006925 8 N -0.265140 0.000606 -0.000023 0.011675 0.008642 0.002754 9 N 0.000042 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001444 0.000901 -0.000790 0.005113 -0.036672 0.327813 11 C -0.000387 -0.035917 -0.004575 -0.008643 0.302030 -0.151434 12 C 0.516024 0.115154 0.001574 -0.157593 -0.611409 -0.737006 13 C -0.285053 -0.123028 -0.026231 0.257658 -0.245404 0.089691 14 C 0.367892 -0.047444 0.007843 -0.105955 -0.030338 -0.171638 15 C -0.218835 -0.002384 -0.005260 0.084204 0.007156 -0.000178 16 C -1.244243 0.025257 0.000453 0.025521 -0.035994 -0.075835 17 C -2.771425 -0.003197 -0.000005 -0.019041 0.020078 0.016528 18 C 2.380153 0.007822 0.000030 -0.037250 -0.008176 -0.044770 19 C -0.013518 -0.000000 -0.000000 0.000121 -0.000016 0.000190 20 C 0.311474 0.000009 -0.000001 0.003400 0.001779 -0.001526 21 C -0.262640 -0.000017 0.000000 0.000565 0.000407 0.001456 22 C -0.010276 -0.000002 -0.000000 0.001600 -0.000484 0.000100 23 C -0.040491 -0.000002 -0.000000 0.000126 0.000057 0.000854 24 C -0.053802 -0.000006 0.000001 -0.006669 -0.000955 0.005677 25 C 0.301941 0.000038 -0.000002 0.014575 -0.002363 -0.002230 26 C -0.184685 -0.031051 -0.061537 -0.096562 -0.082950 0.494042 27 C 0.007889 0.000263 -0.117541 -0.043728 0.171051 0.148370 28 C 0.030275 -0.010352 0.301652 0.042724 0.004001 -0.095543 29 C -0.013795 0.074861 -0.156636 0.039917 0.027515 0.070643 30 C -0.020079 -0.015236 0.034045 0.010585 0.143342 -0.019912 31 C -0.152529 0.114447 0.015468 -0.006175 0.216938 0.087441 32 H -0.000081 0.000017 -0.000194 -0.000792 0.026806 -0.049914 33 H 0.001140 0.019141 -0.000283 -0.001401 -0.074613 -0.003231 34 H 0.011882 -0.000582 0.000953 0.098448 -0.042720 0.069551 35 H -0.120534 0.026022 0.000467 -0.010958 -0.024903 -0.014843 36 H -0.198517 -0.000065 -0.000000 -0.000549 -0.000564 0.000102 37 H 0.014559 0.000004 0.000000 0.000130 0.000125 -0.000021 38 H 0.000384 -0.000000 0.000000 0.000008 -0.000004 0.000004 39 H 0.000634 0.000000 0.000000 -0.000034 0.000023 0.000015 40 H 0.000777 0.000060 -0.000025 0.003248 0.001605 -0.004059 41 H -0.003601 -0.001793 -0.023027 -0.019841 -0.007822 -0.001744 42 H -0.000084 -0.001301 -0.017647 -0.000362 -0.001103 0.000556 43 H 0.001087 -0.024552 -0.001610 -0.000221 0.000186 -0.001817 44 H -0.055402 -0.039505 -0.000082 0.015585 0.106700 0.043650 45 H -0.047754 0.001297 0.000076 0.000891 -0.064567 0.039380 46 H 0.005851 -0.001527 0.001091 -0.010414 -0.000134 0.001055 47 H -0.002443 -0.000854 -0.000291 0.001504 -0.001269 -0.000581 48 H -0.001108 0.001105 -0.003162 0.009475 0.003563 0.000476 7 8 9 10 11 12 1 S 0.000530 -0.265140 0.000042 -0.001444 -0.000387 0.516024 2 F 0.002193 0.000606 0.000000 0.000901 -0.035917 0.115154 3 F 0.000391 -0.000023 0.000000 -0.000790 -0.004575 0.001574 4 O -0.001512 0.011675 -0.000000 0.005113 -0.008643 -0.157593 5 N -0.005112 0.008642 0.000000 -0.036672 0.302030 -0.611409 6 N -0.006925 0.002754 -0.000000 0.327813 -0.151434 -0.737006 7 N 6.920363 -0.000212 0.000000 0.268512 0.206449 0.069114 8 N -0.000212 7.028875 0.000013 0.000834 0.008855 0.063203 9 N 0.000000 0.000013 6.991250 -0.000000 -0.000000 -0.000002 10 C 0.268512 0.000834 -0.000000 5.030307 -0.188170 -0.109430 11 C 0.206449 0.008855 -0.000000 -0.188170 6.025888 -0.953705 12 C 0.069114 0.063203 -0.000002 -0.109430 -0.953705 14.796069 13 C 0.023288 0.071148 -0.000007 -0.029571 0.081674 -2.007350 14 C 0.002621 -0.361710 0.000019 -0.007070 -0.069483 1.188183 15 C -0.000349 0.143352 -0.000001 0.001667 0.001999 -0.221554 16 C 0.003483 0.418353 -0.000101 -0.007098 -0.035958 0.491274 17 C -0.000522 0.062248 0.000082 0.003756 -0.001455 -0.338397 18 C 0.000429 -0.137576 -0.002771 -0.004786 0.011761 0.241005 19 C -0.000001 -0.000921 -0.131351 0.000033 -0.000013 -0.000500 20 C -0.000049 -0.222694 0.025936 -0.001201 0.001349 -0.014031 21 C -0.000014 -0.105782 0.001150 0.000147 0.000219 -0.044214 22 C 0.000001 -0.037471 -0.047828 -0.000055 -0.000103 0.000665 23 C -0.000001 0.016320 0.517766 0.000086 -0.000069 -0.002247 24 C 0.000014 0.069622 -0.025699 0.000953 -0.000442 -0.023067 25 C 0.000065 0.129786 -0.000160 0.000329 -0.000713 0.082061 26 C 0.011825 0.065604 -0.000002 0.035433 0.111452 -2.188576 27 C -0.018191 0.011398 0.000000 0.026100 0.085155 -1.684276 28 C 0.011292 -0.000883 0.000000 -0.024388 -0.090079 0.801901 29 C -0.001680 0.002793 -0.000000 0.017849 0.081698 -0.563374 30 C -0.028240 -0.009458 0.000000 0.003958 0.094584 -0.784773 31 C -0.003373 -0.000688 -0.000000 0.008401 -0.019876 -1.555587 32 H -0.023963 -0.000230 0.000000 0.406190 -0.030568 0.021715 33 H 0.002487 -0.000325 -0.000000 -0.012091 0.352442 0.114271 34 H 0.000664 -0.008807 -0.000012 0.006618 -0.027160 0.046074 35 H 0.001527 0.009824 0.000000 -0.002324 -0.011403 0.176527 36 H -0.000004 0.017609 -0.000030 0.000073 -0.000301 -0.004490 37 H -0.000003 0.003537 0.000246 0.000003 0.000052 -0.000312 38 H 0.000000 -0.000382 -0.004344 0.000002 -0.000003 0.000110 39 H 0.000001 -0.000408 -0.003809 0.000003 -0.000025 0.000409 40 H -0.000036 -0.006755 0.000020 -0.000222 0.000810 -0.011261 41 H 0.000203 0.001602 -0.000000 0.003145 -0.003204 -0.046402 42 H 0.000451 0.000016 -0.000000 0.000347 0.002670 -0.006696 43 H -0.000263 -0.000130 0.000000 0.000216 -0.000147 0.008647 44 H -0.011898 0.022151 -0.000000 0.000416 0.035600 -0.183597 45 H 0.006175 -0.019761 -0.000004 -0.009991 0.013478 0.171991 46 H -0.000067 -0.017569 0.000000 -0.000495 0.002491 -0.021615 47 H 0.000028 0.009201 0.000000 0.000065 -0.000803 -0.001982 48 H -0.000010 0.004710 -0.000000 -0.000096 -0.001568 -0.014991 13 14 15 16 17 18 1 S -0.285053 0.367892 -0.218835 -1.244243 -2.771425 2.380153 2 F -0.123028 -0.047444 -0.002384 0.025257 -0.003197 0.007822 3 F -0.026231 0.007843 -0.005260 0.000453 -0.000005 0.000030 4 O 0.257658 -0.105955 0.084204 0.025521 -0.019041 -0.037250 5 N -0.245404 -0.030338 0.007156 -0.035994 0.020078 -0.008176 6 N 0.089691 -0.171638 -0.000178 -0.075835 0.016528 -0.044770 7 N 0.023288 0.002621 -0.000349 0.003483 -0.000522 0.000429 8 N 0.071148 -0.361710 0.143352 0.418353 0.062248 -0.137576 9 N -0.000007 0.000019 -0.000001 -0.000101 0.000082 -0.002771 10 C -0.029571 -0.007070 0.001667 -0.007098 0.003756 -0.004786 11 C 0.081674 -0.069483 0.001999 -0.035958 -0.001455 0.011761 12 C -2.007350 1.188183 -0.221554 0.491274 -0.338397 0.241005 13 C 12.457344 -1.135093 0.148312 -1.759606 0.218181 -0.379792 14 C -1.135093 8.549760 -0.719339 1.095022 -0.398830 0.499687 15 C 0.148312 -0.719339 6.388061 -0.482449 0.148618 -0.275015 16 C -1.759606 1.095022 -0.482449 9.436892 1.110347 -2.559302 17 C 0.218181 -0.398830 0.148618 1.110347 10.699466 -3.473466 18 C -0.379792 0.499687 -0.275015 -2.559302 -3.473466 10.219502 19 C 0.002697 -0.005191 0.000194 0.026017 0.020589 0.077108 20 C -0.013065 0.034089 0.015059 -0.366819 -0.695150 0.870878 21 C 0.029405 0.010306 -0.002608 -0.254845 0.795654 -0.198976 22 C -0.013117 0.010378 0.001240 0.019611 -0.073206 0.031878 23 C 0.008832 -0.011418 -0.002881 0.041417 -0.000400 -0.163937 24 C 0.056108 -0.062119 -0.000963 0.154010 0.251913 -0.251173 25 C -0.057944 -0.013133 -0.038171 -0.104386 -1.135681 0.174966 26 C 2.133200 -1.335483 0.340332 -0.793778 0.175709 -0.359127 27 C -1.229261 -0.639397 -0.053629 -0.292343 -0.012739 0.033122 28 C 0.357622 0.393821 -0.182138 0.108624 -0.017761 0.032680 29 C -0.436076 -0.183503 0.022325 -0.042358 0.006085 -0.007771 30 C -1.374609 -0.019407 -0.060994 0.152578 0.003113 0.019825 31 C -0.468968 -0.646907 0.259196 -0.193386 0.138786 -0.122971 32 H -0.008260 0.000968 -0.000079 0.000885 0.000307 -0.000475 33 H 0.004574 0.017022 -0.005279 0.006761 -0.001977 0.003053 34 H 0.112402 -0.132473 -0.080875 -0.040648 -0.016761 -0.083850 35 H -0.265898 0.435650 -0.133740 0.115376 0.034704 0.139172 36 H -0.005875 -0.001115 -0.000978 -0.004700 0.587211 -0.185023 37 H 0.004843 -0.002459 0.000152 0.005930 -0.015204 0.001442 38 H -0.000624 0.000164 0.000044 -0.000178 0.009591 -0.004149 39 H -0.001596 0.000382 -0.000066 0.001598 0.000262 -0.003579 40 H 0.029534 -0.003860 0.014510 -0.000075 0.029158 0.020171 41 H 0.013814 -0.050096 0.037844 -0.010922 0.005082 -0.004021 42 H 0.006217 -0.008042 0.002439 -0.000884 0.000053 -0.000089 43 H 0.010372 -0.002346 0.002006 -0.003081 -0.000166 -0.000386 44 H -0.079669 -0.009094 0.063620 0.007727 0.051851 -0.055166 45 H 0.197903 -0.048738 -0.067488 0.011239 0.015071 -0.032672 46 H -0.009278 0.037751 0.312918 0.001293 -0.019070 0.013109 47 H -0.015976 -0.103437 0.568901 -0.010093 0.011714 -0.046374 48 H -0.002232 -0.138035 0.509702 -0.054870 -0.005402 -0.011111 19 20 21 22 23 24 1 S -0.013518 0.311474 -0.262640 -0.010276 -0.040491 -0.053802 2 F -0.000000 0.000009 -0.000017 -0.000002 -0.000002 -0.000006 3 F -0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000001 4 O 0.000121 0.003400 0.000565 0.001600 0.000126 -0.006669 5 N -0.000016 0.001779 0.000407 -0.000484 0.000057 -0.000955 6 N 0.000190 -0.001526 0.001456 0.000100 0.000854 0.005677 7 N -0.000001 -0.000049 -0.000014 0.000001 -0.000001 0.000014 8 N -0.000921 -0.222694 -0.105782 -0.037471 0.016320 0.069622 9 N -0.131351 0.025936 0.001150 -0.047828 0.517766 -0.025699 10 C 0.000033 -0.001201 0.000147 -0.000055 0.000086 0.000953 11 C -0.000013 0.001349 0.000219 -0.000103 -0.000069 -0.000442 12 C -0.000500 -0.014031 -0.044214 0.000665 -0.002247 -0.023067 13 C 0.002697 -0.013065 0.029405 -0.013117 0.008832 0.056108 14 C -0.005191 0.034089 0.010306 0.010378 -0.011418 -0.062119 15 C 0.000194 0.015059 -0.002608 0.001240 -0.002881 -0.000963 16 C 0.026017 -0.366819 -0.254845 0.019611 0.041417 0.154010 17 C 0.020589 -0.695150 0.795654 -0.073206 -0.000400 0.251913 18 C 0.077108 0.870878 -0.198976 0.031878 -0.163937 -0.251173 19 C 11.413962 -0.952925 -0.293223 0.407505 -3.545100 0.184771 20 C -0.952925 6.384749 0.462910 -0.586194 0.153671 -0.944233 21 C -0.293223 0.462910 5.809782 0.359814 -0.032688 -0.020085 22 C 0.407505 -0.586194 0.359814 6.741084 0.298439 -0.910449 23 C -3.545100 0.153671 -0.032688 0.298439 7.366520 0.462329 24 C 0.184771 -0.944233 -0.020085 -0.910449 0.462329 7.156015 25 C -0.419839 0.938023 -0.532903 -0.182270 0.015730 -0.062068 26 C 0.001343 -0.020027 0.004279 -0.000929 0.002559 0.022689 27 C -0.000126 0.011497 0.004999 0.000504 0.000168 -0.007173 28 C -0.000038 0.001123 0.000175 0.000073 -0.000116 -0.002291 29 C 0.000003 0.000744 0.000158 0.000008 0.000012 0.000091 30 C -0.000004 -0.001063 0.000074 -0.000069 -0.000024 0.000370 31 C 0.000097 -0.002589 0.004403 -0.000460 0.000281 0.004846 32 H 0.000008 -0.000099 -0.000036 -0.000013 0.000004 0.000111 33 H -0.000003 0.000133 -0.000046 -0.000001 -0.000009 -0.000045 34 H 0.002469 -0.013153 0.000220 0.011139 0.010114 0.013666 35 H -0.000198 0.000097 0.009497 -0.000370 -0.000570 -0.003510 36 H 0.002582 -0.067925 0.063508 -0.013319 0.010729 0.007397 37 H 0.014553 -0.043006 0.387329 -0.021407 -0.013077 0.001157 38 H -0.059087 0.026120 -0.014647 0.384205 -0.021137 0.010144 39 H -0.046700 0.019828 0.000138 0.017769 -0.022724 0.385682 40 H -0.003424 -0.043897 -0.000310 -0.029184 -0.024056 0.042361 41 H 0.000055 -0.000865 0.000069 -0.000153 -0.000148 0.000246 42 H 0.000000 0.000002 0.000000 0.000000 -0.000000 0.000000 43 H -0.000000 -0.000021 -0.000014 -0.000000 0.000000 0.000002 44 H 0.000171 -0.004604 -0.000373 -0.000828 0.000311 0.003187 45 H 0.000285 0.007526 -0.002571 -0.001351 0.004727 0.002967 46 H 0.000038 -0.002130 0.002387 0.000631 0.000708 -0.001118 47 H -0.000009 -0.002433 -0.001884 -0.000044 -0.000266 0.001194 48 H 0.000010 0.001829 -0.000224 0.000070 0.000025 -0.000586 25 26 27 28 29 30 1 S 0.301941 -0.184685 0.007889 0.030275 -0.013795 -0.020079 2 F 0.000038 -0.031051 0.000263 -0.010352 0.074861 -0.015236 3 F -0.000002 -0.061537 -0.117541 0.301652 -0.156636 0.034045 4 O 0.014575 -0.096562 -0.043728 0.042724 0.039917 0.010585 5 N -0.002363 -0.082950 0.171051 0.004001 0.027515 0.143342 6 N -0.002230 0.494042 0.148370 -0.095543 0.070643 -0.019912 7 N 0.000065 0.011825 -0.018191 0.011292 -0.001680 -0.028240 8 N 0.129786 0.065604 0.011398 -0.000883 0.002793 -0.009458 9 N -0.000160 -0.000002 0.000000 0.000000 -0.000000 0.000000 10 C 0.000329 0.035433 0.026100 -0.024388 0.017849 0.003958 11 C -0.000713 0.111452 0.085155 -0.090079 0.081698 0.094584 12 C 0.082061 -2.188576 -1.684276 0.801901 -0.563374 -0.784773 13 C -0.057944 2.133200 -1.229261 0.357622 -0.436076 -1.374609 14 C -0.013133 -1.335483 -0.639397 0.393821 -0.183503 -0.019407 15 C -0.038171 0.340332 -0.053629 -0.182138 0.022325 -0.060994 16 C -0.104386 -0.793778 -0.292343 0.108624 -0.042358 0.152578 17 C -1.135681 0.175709 -0.012739 -0.017761 0.006085 0.003113 18 C 0.174966 -0.359127 0.033122 0.032680 -0.007771 0.019825 19 C -0.419839 0.001343 -0.000126 -0.000038 0.000003 -0.000004 20 C 0.938023 -0.020027 0.011497 0.001123 0.000744 -0.001063 21 C -0.532903 0.004279 0.004999 0.000175 0.000158 0.000074 22 C -0.182270 -0.000929 0.000504 0.000073 0.000008 -0.000069 23 C 0.015730 0.002559 0.000168 -0.000116 0.000012 -0.000024 24 C -0.062068 0.022689 -0.007173 -0.002291 0.000091 0.000370 25 C 6.633351 -0.022752 0.003376 0.002227 -0.000866 0.000524 26 C -0.022752 9.237523 0.051752 -1.171732 -0.015034 -2.339018 27 C 0.003376 0.051752 8.738758 -1.097425 0.489289 0.744301 28 C 0.002227 -1.171732 -1.097425 8.116335 -0.886436 0.164250 29 C -0.000866 -0.015034 0.489289 -0.886436 7.302928 0.446132 30 C 0.000524 -2.339018 0.744301 0.164250 0.446132 10.317546 31 C -0.009910 1.559786 0.293267 -0.450445 -0.697232 -1.645870 32 H -0.000068 -0.001630 -0.004039 -0.002662 0.000901 0.001311 33 H 0.000107 0.005091 -0.010901 0.002977 0.012349 -0.021234 34 H 0.002100 0.056862 -0.021142 -0.004899 0.022138 -0.013189 35 H -0.005356 -0.177240 -0.055916 0.045218 -0.003038 0.081599 36 H -0.045226 0.001382 -0.001014 -0.000302 0.000038 0.000402 37 H 0.012432 0.000603 0.000305 0.000034 0.000002 -0.000022 38 H -0.004092 -0.000035 -0.000015 -0.000000 0.000000 0.000000 39 H -0.030126 -0.000295 0.000127 0.000070 0.000001 -0.000004 40 H 0.372619 0.004836 -0.004378 -0.001992 -0.000301 0.000583 41 H -0.000834 0.050188 0.470240 -0.119819 -0.021318 -0.003678 42 H -0.000009 -0.013643 0.030613 -0.076483 0.392985 -0.048441 43 H 0.000009 0.008882 -0.000415 0.006266 -0.101525 0.337540 44 H -0.000307 0.036389 0.040402 -0.027486 0.016473 0.076530 45 H -0.007877 0.074395 0.018600 -0.011491 0.005655 -0.030179 46 H 0.007194 0.006381 0.029792 0.017022 -0.000736 -0.006332 47 H 0.000571 0.021054 -0.015955 -0.011664 0.000903 0.003246 48 H -0.000499 0.024724 0.032907 -0.038078 0.013182 0.023201 31 32 33 34 35 36 1 S -0.152529 -0.000081 0.001140 0.011882 -0.120534 -0.198517 2 F 0.114447 0.000017 0.019141 -0.000582 0.026022 -0.000065 3 F 0.015468 -0.000194 -0.000283 0.000953 0.000467 -0.000000 4 O -0.006175 -0.000792 -0.001401 0.098448 -0.010958 -0.000549 5 N 0.216938 0.026806 -0.074613 -0.042720 -0.024903 -0.000564 6 N 0.087441 -0.049914 -0.003231 0.069551 -0.014843 0.000102 7 N -0.003373 -0.023963 0.002487 0.000664 0.001527 -0.000004 8 N -0.000688 -0.000230 -0.000325 -0.008807 0.009824 0.017609 9 N -0.000000 0.000000 -0.000000 -0.000012 0.000000 -0.000030 10 C 0.008401 0.406190 -0.012091 0.006618 -0.002324 0.000073 11 C -0.019876 -0.030568 0.352442 -0.027160 -0.011403 -0.000301 12 C -1.555587 0.021715 0.114271 0.046074 0.176527 -0.004490 13 C -0.468968 -0.008260 0.004574 0.112402 -0.265898 -0.005875 14 C -0.646907 0.000968 0.017022 -0.132473 0.435650 -0.001115 15 C 0.259196 -0.000079 -0.005279 -0.080875 -0.133740 -0.000978 16 C -0.193386 0.000885 0.006761 -0.040648 0.115376 -0.004700 17 C 0.138786 0.000307 -0.001977 -0.016761 0.034704 0.587211 18 C -0.122971 -0.000475 0.003053 -0.083850 0.139172 -0.185023 19 C 0.000097 0.000008 -0.000003 0.002469 -0.000198 0.002582 20 C -0.002589 -0.000099 0.000133 -0.013153 0.000097 -0.067925 21 C 0.004403 -0.000036 -0.000046 0.000220 0.009497 0.063508 22 C -0.000460 -0.000013 -0.000001 0.011139 -0.000370 -0.013319 23 C 0.000281 0.000004 -0.000009 0.010114 -0.000570 0.010729 24 C 0.004846 0.000111 -0.000045 0.013666 -0.003510 0.007397 25 C -0.009910 -0.000068 0.000107 0.002100 -0.005356 -0.045226 26 C 1.559786 -0.001630 0.005091 0.056862 -0.177240 0.001382 27 C 0.293267 -0.004039 -0.010901 -0.021142 -0.055916 -0.001014 28 C -0.450445 -0.002662 0.002977 -0.004899 0.045218 -0.000302 29 C -0.697232 0.000901 0.012349 0.022138 -0.003038 0.000038 30 C -1.645870 0.001311 -0.021234 -0.013189 0.081599 0.000402 31 C 8.871074 0.002030 -0.034613 -0.002085 -0.144411 0.003217 32 H 0.002030 0.635757 0.003198 0.000942 -0.000082 0.000004 33 H -0.034613 0.003198 0.628042 -0.000673 0.007189 -0.000053 34 H -0.002085 0.000942 -0.000673 0.636695 -0.002753 -0.000883 35 H -0.144411 -0.000082 0.007189 -0.002753 0.848539 0.007237 36 H 0.003217 0.000004 -0.000053 -0.000883 0.007237 0.821427 37 H -0.000144 -0.000000 -0.000007 -0.000156 -0.000475 -0.041037 38 H 0.000005 0.000000 0.000000 0.000099 0.000006 0.001952 39 H -0.000043 0.000008 -0.000001 0.000876 -0.000005 -0.000320 40 H 0.003175 -0.000077 -0.000009 -0.038181 -0.001622 -0.000991 41 H 0.035157 -0.000553 -0.001297 -0.022148 -0.004830 0.000120 42 H 0.014619 0.000020 -0.000131 -0.000086 -0.000658 0.000001 43 H 0.038471 -0.000001 -0.003370 -0.000130 -0.006407 -0.000005 44 H 0.171936 0.002013 -0.045279 -0.003688 -0.048466 0.000951 45 H -0.023220 -0.003591 0.018353 0.019288 0.011160 -0.001296 46 H -0.017703 0.000005 0.000050 0.016009 0.005243 -0.000935 47 H 0.016003 0.000003 -0.000121 -0.002075 -0.029097 0.000828 48 H 0.054913 -0.000060 -0.000902 0.000020 -0.032542 -0.000271 37 38 39 40 41 42 1 S 0.014559 0.000384 0.000634 0.000777 -0.003601 -0.000084 2 F 0.000004 -0.000000 0.000000 0.000060 -0.001793 -0.001301 3 F 0.000000 0.000000 0.000000 -0.000025 -0.023027 -0.017647 4 O 0.000130 0.000008 -0.000034 0.003248 -0.019841 -0.000362 5 N 0.000125 -0.000004 0.000023 0.001605 -0.007822 -0.001103 6 N -0.000021 0.000004 0.000015 -0.004059 -0.001744 0.000556 7 N -0.000003 0.000000 0.000001 -0.000036 0.000203 0.000451 8 N 0.003537 -0.000382 -0.000408 -0.006755 0.001602 0.000016 9 N 0.000246 -0.004344 -0.003809 0.000020 -0.000000 -0.000000 10 C 0.000003 0.000002 0.000003 -0.000222 0.003145 0.000347 11 C 0.000052 -0.000003 -0.000025 0.000810 -0.003204 0.002670 12 C -0.000312 0.000110 0.000409 -0.011261 -0.046402 -0.006696 13 C 0.004843 -0.000624 -0.001596 0.029534 0.013814 0.006217 14 C -0.002459 0.000164 0.000382 -0.003860 -0.050096 -0.008042 15 C 0.000152 0.000044 -0.000066 0.014510 0.037844 0.002439 16 C 0.005930 -0.000178 0.001598 -0.000075 -0.010922 -0.000884 17 C -0.015204 0.009591 0.000262 0.029158 0.005082 0.000053 18 C 0.001442 -0.004149 -0.003579 0.020171 -0.004021 -0.000089 19 C 0.014553 -0.059087 -0.046700 -0.003424 0.000055 0.000000 20 C -0.043006 0.026120 0.019828 -0.043897 -0.000865 0.000002 21 C 0.387329 -0.014647 0.000138 -0.000310 0.000069 0.000000 22 C -0.021407 0.384205 0.017769 -0.029184 -0.000153 0.000000 23 C -0.013077 -0.021137 -0.022724 -0.024056 -0.000148 -0.000000 24 C 0.001157 0.010144 0.385682 0.042361 0.000246 0.000000 25 C 0.012432 -0.004092 -0.030126 0.372619 -0.000834 -0.000009 26 C 0.000603 -0.000035 -0.000295 0.004836 0.050188 -0.013643 27 C 0.000305 -0.000015 0.000127 -0.004378 0.470240 0.030613 28 C 0.000034 -0.000000 0.000070 -0.001992 -0.119819 -0.076483 29 C 0.000002 0.000000 0.000001 -0.000301 -0.021318 0.392985 30 C -0.000022 0.000000 -0.000004 0.000583 -0.003678 -0.048441 31 C -0.000144 0.000005 -0.000043 0.003175 0.035157 0.014619 32 H -0.000000 0.000000 0.000008 -0.000077 -0.000553 0.000020 33 H -0.000007 0.000000 -0.000001 -0.000009 -0.001297 -0.000131 34 H -0.000156 0.000099 0.000876 -0.038181 -0.022148 -0.000086 35 H -0.000475 0.000006 -0.000005 -0.001622 -0.004830 -0.000658 36 H -0.041037 0.001952 -0.000320 -0.000991 0.000120 0.000001 37 H 0.652401 -0.009243 0.002058 -0.001306 -0.000007 -0.000000 38 H -0.009243 0.594498 -0.000538 0.001965 -0.000001 0.000000 39 H 0.002058 -0.000538 0.591605 -0.010073 -0.000017 -0.000000 40 H -0.001306 0.001965 -0.010073 0.660957 0.001508 0.000005 41 H -0.000007 -0.000001 -0.000017 0.001508 0.646290 0.002607 42 H -0.000000 0.000000 -0.000000 0.000005 0.002607 0.617845 43 H 0.000000 -0.000000 0.000000 0.000001 0.001425 0.003706 44 H 0.000386 -0.000021 0.000028 0.000304 0.001812 0.000253 45 H -0.001140 -0.000063 -0.000485 -0.001837 -0.002542 -0.000024 46 H 0.000394 -0.000036 0.000194 -0.006493 -0.004411 -0.000079 47 H -0.000249 0.000028 -0.000030 0.001623 0.001292 0.000082 48 H 0.000011 -0.000001 -0.000015 0.000520 0.000995 -0.000178 43 44 45 46 47 48 1 S 0.001087 -0.055402 -0.047754 0.005851 -0.002443 -0.001108 2 F -0.024552 -0.039505 0.001297 -0.001527 -0.000854 0.001105 3 F -0.001610 -0.000082 0.000076 0.001091 -0.000291 -0.003162 4 O -0.000221 0.015585 0.000891 -0.010414 0.001504 0.009475 5 N 0.000186 0.106700 -0.064567 -0.000134 -0.001269 0.003563 6 N -0.001817 0.043650 0.039380 0.001055 -0.000581 0.000476 7 N -0.000263 -0.011898 0.006175 -0.000067 0.000028 -0.000010 8 N -0.000130 0.022151 -0.019761 -0.017569 0.009201 0.004710 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000216 0.000416 -0.009991 -0.000495 0.000065 -0.000096 11 C -0.000147 0.035600 0.013478 0.002491 -0.000803 -0.001568 12 C 0.008647 -0.183597 0.171991 -0.021615 -0.001982 -0.014991 13 C 0.010372 -0.079669 0.197903 -0.009278 -0.015976 -0.002232 14 C -0.002346 -0.009094 -0.048738 0.037751 -0.103437 -0.138035 15 C 0.002006 0.063620 -0.067488 0.312918 0.568901 0.509702 16 C -0.003081 0.007727 0.011239 0.001293 -0.010093 -0.054870 17 C -0.000166 0.051851 0.015071 -0.019070 0.011714 -0.005402 18 C -0.000386 -0.055166 -0.032672 0.013109 -0.046374 -0.011111 19 C -0.000000 0.000171 0.000285 0.000038 -0.000009 0.000010 20 C -0.000021 -0.004604 0.007526 -0.002130 -0.002433 0.001829 21 C -0.000014 -0.000373 -0.002571 0.002387 -0.001884 -0.000224 22 C -0.000000 -0.000828 -0.001351 0.000631 -0.000044 0.000070 23 C 0.000000 0.000311 0.004727 0.000708 -0.000266 0.000025 24 C 0.000002 0.003187 0.002967 -0.001118 0.001194 -0.000586 25 C 0.000009 -0.000307 -0.007877 0.007194 0.000571 -0.000499 26 C 0.008882 0.036389 0.074395 0.006381 0.021054 0.024724 27 C -0.000415 0.040402 0.018600 0.029792 -0.015955 0.032907 28 C 0.006266 -0.027486 -0.011491 0.017022 -0.011664 -0.038078 29 C -0.101525 0.016473 0.005655 -0.000736 0.000903 0.013182 30 C 0.337540 0.076530 -0.030179 -0.006332 0.003246 0.023201 31 C 0.038471 0.171936 -0.023220 -0.017703 0.016003 0.054913 32 H -0.000001 0.002013 -0.003591 0.000005 0.000003 -0.000060 33 H -0.003370 -0.045279 0.018353 0.000050 -0.000121 -0.000902 34 H -0.000130 -0.003688 0.019288 0.016009 -0.002075 0.000020 35 H -0.006407 -0.048466 0.011160 0.005243 -0.029097 -0.032542 36 H -0.000005 0.000951 -0.001296 -0.000935 0.000828 -0.000271 37 H 0.000000 0.000386 -0.001140 0.000394 -0.000249 0.000011 38 H -0.000000 -0.000021 -0.000063 -0.000036 0.000028 -0.000001 39 H 0.000000 0.000028 -0.000485 0.000194 -0.000030 -0.000015 40 H 0.000001 0.000304 -0.001837 -0.006493 0.001623 0.000520 41 H 0.001425 0.001812 -0.002542 -0.004411 0.001292 0.000995 42 H 0.003706 0.000253 -0.000024 -0.000079 0.000082 -0.000178 43 H 0.637021 -0.000138 0.000059 0.000234 0.000135 -0.000434 44 H -0.000138 0.789702 -0.118628 -0.000740 0.000849 0.003854 45 H 0.000059 -0.118628 0.710196 0.001443 -0.002156 -0.000762 46 H 0.000234 -0.000740 0.001443 0.606744 -0.021214 -0.042592 47 H 0.000135 0.000849 -0.002156 -0.021214 0.546093 0.002321 48 H -0.000434 0.003854 -0.000762 -0.042592 0.002321 0.584266 Mulliken charges: 1 1 S -0.672870 2 F -0.299153 3 F -0.319478 4 O -0.436102 5 N 0.642366 6 N -0.456934 7 N -0.429682 8 N 0.012190 9 N -0.320403 10 C 0.286626 11 C 0.215546 12 C -0.617537 13 C -0.341241 14 C -0.188405 15 C -0.518599 16 C 1.114283 17 C 0.583698 18 C -0.324037 19 C -0.682610 20 C 0.727474 21 C -0.180951 22 C -0.357132 23 C 0.969574 24 C -0.461072 25 C -0.012242 26 C 0.357773 27 C -0.134645 28 C -0.115861 29 C 0.084000 30 C -0.217805 31 C 0.285227 32 H 0.024266 33 H 0.019514 34 H 0.419902 35 H 0.147096 36 H 0.049017 37 H 0.046585 38 H 0.089267 39 H 0.099179 40 H 0.004074 41 H 0.081400 42 H 0.100454 43 H 0.090915 44 H 0.192121 45 H 0.168033 46 H 0.114660 47 H 0.083664 48 H 0.077852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.672870 2 F -0.299153 3 F -0.319478 4 O -0.016200 5 N 0.642366 6 N -0.456934 7 N -0.429682 8 N 0.012190 9 N -0.320403 10 C 0.310892 11 C 0.235060 12 C -0.257382 13 C -0.341241 14 C -0.041309 15 C -0.242424 16 C 1.114283 17 C 0.632715 18 C -0.324037 19 C -0.682610 20 C 0.727474 21 C -0.134366 22 C -0.267866 23 C 0.969574 24 C -0.361893 25 C -0.008168 26 C 0.357773 27 C -0.053244 28 C -0.115861 29 C 0.184454 30 C -0.126889 31 C 0.285227 Electronic spatial extent (au): = 100076.8917 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9286 Y= 0.8461 Z= -2.1422 Tot= 12.1489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4266 YY= -201.8637 ZZ= -229.2383 XY= -95.6633 XZ= -89.9336 YZ= 8.7454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7496 YY= 8.3125 ZZ= -19.0621 XY= -95.6633 XZ= -89.9336 YZ= 8.7454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.2675 YYY= -5309.7745 ZZZ= -3928.4142 XYY= -981.8044 XXY= -1643.9469 XXZ= -1201.8546 XZZ= -1006.7366 YZZ= -1436.7878 YYZ= -1067.6908 XYZ= -552.6913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3707.4308 YYYY= -98662.6891 ZZZZ= -59847.5929 XXXY= -1989.7738 XXXZ= -2565.9439 YYYX= -11432.4266 YYYZ= -26106.6936 ZZZX= -12344.3378 ZZZY= -22868.5137 XXYY= -15667.5761 XXZZ= -10781.1853 YYZZ= -20554.6527 XXYZ= -8222.6681 YYXZ= -4828.4851 ZZXY= -5363.9780 N-N= 3.134606919873D+03 E-N=-1.048123034270D+04 KE= 1.792863446910D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\05-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\ S,0,-2.902592,8.103175,6.706958\F,0,-1.697966,11.030864,3.033322\F,0,2 .32113,9.16967,-0.074246\O,0,1.177304,8.315299,4.492336\N,0,1.079658,1 1.28666,4.980768\N,0,2.36546,11.070303,5.325503\N,0,2.158603,13.025042 ,4.211875\N,0,-0.480508,7.326305,6.511776\N,0,3.577051,4.015035,12.028 603\C,0,2.968324,12.140068,4.84411\C,0,0.977277,12.448353,4.315568\C,0 ,0.046922,10.313802,5.240856\C,0,0.063481,9.133608,4.239505\C,0,-1.258 134,8.319265,4.395884\C,0,-1.262516,7.089592,3.487092\C,0,-1.427901,7. 895382,5.824325\C,0,-2.170533,7.374848,8.072289\C,0,-0.877206,7.02784, 7.795476\C,0,2.82073,4.525174,11.31308\C,0,0.069098,6.385313,8.712489\ C,0,-0.209383,6.27071,10.078589\C,0,0.686354,5.659811,10.934071\C,0,1. 889808,5.153215,10.432563\C,0,2.181378,5.264879,9.070393\C,0,1.275715, 5.87552,8.223224\C,0,0.192752,9.629654,2.811895\C,0,1.221326,9.1716,1. 995007\C,0,1.317694,9.627936,0.693627\C,0,0.424057,10.533389,0.153381\ C,0,-0.604302,11.000362,0.960184\C,0,-0.697943,10.542415,2.259044\H,0, 4.02902,12.289412,4.960277\H,0,0.037514,12.824264,3.946802\H,0,0.99185 4,7.854064,5.328287\H,0,-2.085137,8.97509,4.125316\H,0,-2.727365,7.232 211,8.982015\H,0,-1.127599,6.672471,10.482506\H,0,0.464468,5.577892,11 .988006\H,0,3.110695,4.872368,8.683994\H,0,1.49492,5.956741,7.169186\H ,0,1.937664,8.464713,2.381695\H,0,0.534546,10.864829,-0.868153\H,0,-1. 328844,11.713584,0.596341\H,0,-0.907545,10.831526,5.209447\H,0,0.19914 5,9.921035,6.243299\H,0,-0.412095,6.452178,3.721656\H,0,-2.178046,6.51 8127,3.627612\H,0,-1.197689,7.387421,2.44212\\Version=ES64L-G16RevA.03 \HF=-1797.9749792\RMSD=3.582e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 1 days 17 hours 39 minutes 15.9 seconds. Elapsed time: 0 days 10 hours 25 minutes 49.5 seconds. File lengths (MBytes): RWF= 5033 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 20:25:05 2024.