Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetonitrile_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-5009.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 5011. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetonitrile_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ac etonitrile) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=2,74=-58/1,2,8,3; 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; ---------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetonitrile_U V ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76318 -1.70134 2.59618 F -3.54969 -0.99979 1.76654 F -6.99187 -0.95688 -1.39896 O -0.81484 0.23648 -1.26566 N -2.11919 2.01913 0.70068 N 1.55577 -1.05269 0.24986 N -1.84895 2.72576 -0.4216 N -3.65876 3.57215 0.62353 N 8.63316 0.99031 -1.67046 C -1.51415 -0.22237 -0.1346 C -0.87872 -1.58085 0.28881 C -1.36718 0.81752 1.00401 C -2.99877 -0.43302 -0.46769 C -0.81894 -2.56185 -0.88658 C 0.4895 -1.4084 0.89781 C -3.94304 -0.80607 0.48735 C -3.47092 -0.24751 -1.76702 C 2.65902 -0.98427 1.07483 C -5.28614 -0.98839 0.20817 C -4.81008 -0.41982 -2.10027 C -3.20377 2.52977 1.30054 C 2.41758 -1.30039 2.38323 C -5.6954 -0.78736 -1.10064 C 3.95407 -0.57399 0.49844 C -2.79929 3.64458 -0.42197 C 5.15226 -0.72657 1.20735 C 3.99051 -0.01703 -0.7858 C 6.35769 -0.32387 0.65559 C 5.19054 0.38717 -1.34912 C 6.37975 0.23612 -0.62724 C 7.62595 0.65294 -1.20431 H -1.53021 -1.99764 1.06166 H -0.31302 1.08161 1.1075 H -1.73519 0.42938 1.9526 H -0.16032 -2.17885 -1.66684 H -1.81509 -2.71464 -1.30852 H -0.43639 -3.52707 -0.54672 H -1.01272 1.18329 -1.36612 H -2.75811 0.0333 -2.53246 H -5.98304 -1.27484 0.98532 H -5.16399 -0.27337 -3.11341 H -3.6131 2.12066 2.21278 H 3.10249 -1.30723 3.21809 H -2.86693 4.39055 -1.20059 H 5.15277 -1.17419 2.1949 H 3.06422 0.09711 -1.33612 H 7.28069 -0.4468 1.2105 H 5.21021 0.82006 -2.34281 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701335 2.596183 2 9 0 -3.549685 -0.999788 1.766536 3 9 0 -6.991866 -0.956877 -1.398962 4 8 0 -0.814839 0.236484 -1.265660 5 7 0 -2.119186 2.019127 0.700677 6 7 0 1.555771 -1.052685 0.249860 7 7 0 -1.848953 2.725756 -0.421603 8 7 0 -3.658758 3.572154 0.623532 9 7 0 8.633158 0.990314 -1.670462 10 6 0 -1.514150 -0.222366 -0.134596 11 6 0 -0.878716 -1.580854 0.288805 12 6 0 -1.367175 0.817519 1.004012 13 6 0 -2.998765 -0.433021 -0.467693 14 6 0 -0.818942 -2.561849 -0.886580 15 6 0 0.489498 -1.408402 0.897807 16 6 0 -3.943044 -0.806074 0.487346 17 6 0 -3.470919 -0.247507 -1.767022 18 6 0 2.659022 -0.984273 1.074834 19 6 0 -5.286139 -0.988393 0.208174 20 6 0 -4.810078 -0.419816 -2.100272 21 6 0 -3.203766 2.529766 1.300542 22 6 0 2.417580 -1.300394 2.383229 23 6 0 -5.695402 -0.787355 -1.100640 24 6 0 3.954073 -0.573986 0.498438 25 6 0 -2.799286 3.644584 -0.421967 26 6 0 5.152258 -0.726568 1.207353 27 6 0 3.990509 -0.017028 -0.785795 28 6 0 6.357689 -0.323870 0.655594 29 6 0 5.190543 0.387171 -1.349124 30 6 0 6.379753 0.236122 -0.627238 31 6 0 7.625953 0.652939 -1.204306 32 1 0 -1.530208 -1.997644 1.061657 33 1 0 -0.313023 1.081608 1.107497 34 1 0 -1.735185 0.429379 1.952604 35 1 0 -0.160315 -2.178853 -1.666840 36 1 0 -1.815094 -2.714638 -1.308520 37 1 0 -0.436385 -3.527066 -0.546720 38 1 0 -1.012724 1.183290 -1.366117 39 1 0 -2.758114 0.033301 -2.532459 40 1 0 -5.983040 -1.274843 0.985317 41 1 0 -5.163985 -0.273371 -3.113407 42 1 0 -3.613097 2.120656 2.212780 43 1 0 3.102493 -1.307226 3.218093 44 1 0 -2.866929 4.390549 -1.200585 45 1 0 5.152767 -1.174190 2.194903 46 1 0 3.064225 0.097107 -1.336122 47 1 0 7.280694 -0.446800 1.210504 48 1 0 5.210205 0.820064 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599903 4.266376 6.292658 0.000000 5 N 5.073735 3.506598 6.083428 2.957299 0.000000 6 N 2.560114 5.326236 8.705739 3.094923 4.810881 7 N 5.960653 4.643288 6.400513 2.824588 1.353463 8 N 7.159228 4.713916 5.975970 4.773219 2.188179 9 N 9.348040 12.813865 15.748227 9.486663 11.058646 10 C 3.851067 2.891728 5.669524 1.406728 2.467395 11 C 2.834487 3.107314 6.372480 2.392313 3.829917 12 C 3.663063 2.940646 6.368667 2.407091 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855132 14 C 3.920870 4.115339 6.398708 2.823896 5.019498 15 C 1.745047 4.151705 7.838994 3.014554 4.311850 16 C 5.234233 1.352251 3.588344 3.734384 3.369529 17 C 6.251299 3.613608 3.610504 2.745974 3.613080 18 C 2.534347 6.247138 9.962934 4.363012 5.656119 19 C 6.542560 2.333215 2.343797 4.864672 4.395148 20 C 7.400010 4.108182 2.353820 4.133914 4.586356 21 C 5.942855 3.576949 5.813235 4.189452 1.340486 22 C 1.715563 6.006574 10.146953 5.111254 5.867917 23 C 7.497672 3.587468 1.341101 4.989526 4.889827 24 C 3.981617 7.622058 11.115769 5.148925 6.606785 25 C 7.097832 5.188722 6.301245 4.032988 2.089253 26 C 4.705641 8.724170 12.422788 6.530659 7.789060 27 C 4.968938 8.020894 11.039558 4.835898 6.609380 28 C 6.079628 9.992353 13.521557 7.446501 8.794832 29 C 6.287200 9.382035 12.256428 6.007852 7.765121 30 C 6.759447 10.288409 13.446896 7.222862 8.784898 31 C 8.190484 11.681280 14.707482 8.451282 10.023131 32 H 2.775280 2.360267 6.080095 3.304464 4.075739 33 H 3.334541 3.904167 7.419212 2.568643 2.075252 34 H 3.346034 2.317229 6.386501 3.352830 2.059630 35 H 4.387964 4.966497 6.945147 2.534403 5.202437 36 H 4.787584 3.924982 5.467803 3.116323 5.151493 37 H 3.827542 4.629355 7.092709 3.850248 5.928581 38 H 5.212936 4.584268 6.350711 0.972467 2.488879 39 H 6.458437 4.491683 4.493320 2.328601 3.847714 40 H 6.948972 2.570443 2.608375 5.836207 5.085334 41 H 8.352828 5.191097 2.597624 4.752809 5.391993 42 H 5.822918 3.152828 5.825115 4.845606 2.128035 43 H 2.452447 6.815644 11.105675 6.150819 6.683408 44 H 8.043890 6.190775 6.756436 4.633742 3.130105 45 H 4.439304 8.714734 12.667091 7.041152 8.081540 46 H 4.898188 7.387386 10.111370 3.882207 5.891558 47 H 6.780266 10.858733 14.518108 8.493287 9.731314 48 H 7.108248 9.845521 12.366847 6.148331 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612548 10.697946 12.767909 0.000000 10 C 3.203381 2.980921 4.424080 10.334280 0.000000 11 C 2.491427 4.471345 5.864654 10.046162 1.558376 12 C 3.551059 2.430197 3.603350 10.353228 1.548997 13 C 4.652168 3.361854 4.203307 11.780245 1.536037 14 C 3.034524 5.407023 6.926109 10.127908 2.553816 15 C 1.297424 4.929549 6.487618 8.869557 2.546987 16 C 5.509463 4.205381 4.389561 12.885806 2.574306 17 C 5.475741 3.644341 4.509971 12.167588 2.548410 18 C 1.379284 6.027062 7.802502 6.864834 4.411189 19 C 6.842339 5.099585 4.859988 14.184195 3.864219 20 C 6.815253 4.634740 4.967944 13.523823 3.842657 21 C 6.049056 2.199935 1.323606 12.300795 3.533929 22 C 2.314160 6.502328 7.984995 7.766155 4.791669 23 C 7.380634 5.253400 5.111361 14.449652 4.328432 24 C 2.458210 6.738686 8.669563 5.389341 5.515962 25 C 6.440668 1.321884 1.355362 11.802740 4.085029 26 C 3.736022 7.974271 9.821093 4.831787 6.818801 27 C 2.841323 6.461797 8.566196 4.832346 5.546845 28 C 4.873829 8.820972 10.747523 3.509327 7.912051 29 C 4.223920 7.475545 9.609663 3.509792 6.841018 30 C 5.069628 8.599545 10.652006 2.595179 7.922538 31 C 6.470770 9.730521 11.798623 1.159994 9.244021 32 H 3.327947 4.961065 5.978740 10.940127 2.140769 33 H 2.963636 2.720377 4.198927 9.368006 2.164682 34 H 3.990770 3.305019 3.917091 10.997445 2.197733 35 H 2.808370 5.334539 7.110484 9.347128 2.829926 36 H 4.068583 5.512318 6.830496 11.091602 2.771297 37 H 3.275025 6.411613 7.883660 10.194417 3.500352 38 H 3.769368 1.992633 4.082508 9.652611 1.934927 39 H 5.246929 3.540000 4.826481 11.463856 2.713404 40 H 7.577857 5.922406 5.387630 15.027220 4.725769 41 H 7.554735 5.218238 5.569424 13.929829 4.711392 42 H 6.374978 3.227743 2.152822 12.896821 3.924985 43 H 3.356717 7.350452 8.732389 7.730777 5.807826 44 H 7.161904 2.101101 2.150387 12.001433 4.923955 45 H 4.091007 8.430882 10.131138 5.633759 7.126031 46 H 2.472407 5.646721 7.817589 5.650010 4.744180 47 H 5.836495 9.802007 11.669110 3.492051 8.899941 48 H 4.856339 7.560054 9.748420 3.492513 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075549 0.000000 15 C 1.507525 2.900558 3.870909 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838024 4.492071 17 C 3.567037 3.638495 1.394848 3.628269 4.912626 18 C 3.672784 4.411545 5.890146 4.293265 2.217670 19 C 4.447796 4.387819 2.448941 4.861080 5.831808 20 C 4.744608 4.798037 2.438513 4.689405 6.168572 21 C 4.829769 2.528396 3.456412 6.032863 5.414015 22 C 3.915461 4.551062 6.181981 4.770534 2.436318 23 C 5.075496 5.073335 2.792495 5.193699 6.529355 24 C 4.941010 5.523366 7.021057 5.352714 3.585948 25 C 5.612396 3.475148 4.082737 6.531266 6.171756 26 C 6.160047 6.702877 8.326531 6.588478 4.722504 27 C 5.225865 5.710049 7.008865 5.442159 4.126441 28 C 7.353917 7.816501 9.424273 7.674040 5.972482 29 C 6.587248 6.980409 8.277343 6.710035 5.511135 30 C 7.538296 7.938129 9.403712 7.727685 6.302803 31 C 8.919003 9.261755 10.705444 9.041685 7.719909 32 H 1.093369 2.820469 2.635074 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184146 2.624530 34 H 2.746416 1.088995 2.863251 4.224679 3.072336 35 H 2.167545 4.191444 3.541565 1.090542 2.755588 36 H 2.171110 4.245535 2.704412 1.092564 3.447503 37 H 2.163677 4.706013 4.018103 1.092474 2.726290 38 H 3.224472 2.424239 2.713666 3.780684 3.754849 39 H 3.754619 3.880250 2.130406 3.633746 4.938848 40 H 5.160707 5.067992 3.424295 5.641657 6.474507 41 H 5.625663 5.706045 3.422494 5.392151 7.024244 42 H 4.987955 2.864167 3.752813 6.272096 5.569083 43 H 4.950316 5.421681 7.181546 5.813783 3.495956 44 H 6.467529 4.458257 4.880711 7.254563 7.021160 45 H 6.338562 6.920605 8.607335 6.861665 4.845966 46 H 4.582873 5.062858 6.147768 4.727697 3.726421 47 H 8.289245 8.742241 10.415556 8.629907 6.866062 48 H 7.054415 7.379916 8.513136 7.064599 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796701 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756213 1.390717 8.135562 2.424631 0.000000 21 C 3.512214 4.146633 6.838984 4.231665 4.779729 22 C 6.655544 7.280630 1.367525 8.010961 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900534 7.769775 1.475712 9.254053 9.142615 25 C 4.684377 4.172366 7.311625 5.295847 4.835219 26 C 9.124103 9.134308 2.510020 10.489378 10.501553 27 C 8.073707 7.529199 2.484021 9.380177 8.907324 28 C 10.313386 10.123064 3.780480 11.671354 11.503174 29 C 9.392490 8.694733 3.763646 10.680741 10.061206 30 C 10.434970 9.928179 4.269690 11.759693 11.305415 31 C 11.782703 11.147557 5.704853 13.092410 12.514329 32 H 2.751627 3.851073 4.310075 3.981713 4.821295 33 H 4.138234 4.472328 3.619666 5.461279 5.724296 34 H 2.923691 4.160116 4.698718 4.202664 5.157703 35 H 4.564436 3.834088 4.110044 5.586318 4.990227 36 H 3.375785 3.006446 5.356515 4.162744 3.855257 37 H 4.557384 4.631743 4.321664 5.525834 5.585492 38 H 3.997458 2.872391 4.913073 5.045461 4.186745 39 H 3.350796 1.082976 6.587365 3.865985 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902033 3.399864 1.083115 42 H 3.413464 4.633275 7.090485 4.060012 5.146764 43 H 7.572828 8.317699 2.212357 8.917983 9.575034 44 H 5.568844 4.711392 8.037560 6.063843 5.265442 45 H 9.262021 9.535384 2.740326 10.627905 10.875472 46 H 7.296752 6.558395 2.673253 8.561059 7.928164 47 H 11.252748 11.158072 4.654797 12.618371 12.535898 48 H 9.717823 8.765452 4.630818 10.952227 10.099614 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793456 8.844265 0.000000 24 C 7.842914 2.537896 9.783401 0.000000 25 C 2.091282 7.716063 5.337618 8.015693 0.000000 26 C 8.968586 3.031571 11.090638 1.400532 9.218932 27 C 7.911798 3.763489 9.721595 1.400280 7.722764 28 C 9.999031 4.411664 12.189183 2.421699 10.037926 29 C 9.059573 4.946479 10.951943 2.422017 8.678002 30 C 10.040965 5.207937 12.127695 2.794163 9.793595 31 C 11.272957 6.619144 13.399391 4.229348 10.874171 32 H 4.832733 4.221107 4.846563 5.693975 5.970464 33 H 3.238954 3.841565 6.110556 4.617364 3.884535 34 H 2.644530 4.519182 5.146461 5.957264 4.136235 35 H 6.343425 4.880604 5.735332 4.918558 6.513547 36 H 6.019916 5.791772 4.337560 6.413328 6.495715 37 H 6.910571 4.657015 5.955678 5.393437 7.551916 38 H 3.704691 5.656259 5.087376 5.588708 3.184524 39 H 4.595959 7.261580 3.369161 7.389762 4.182970 40 H 4.722158 8.516174 2.161388 9.973689 6.026400 41 H 5.584172 9.420611 2.144252 9.811971 5.309051 42 H 1.080325 6.935539 4.875579 8.213533 3.150641 43 H 7.626822 1.079884 9.814514 2.942678 8.520649 44 H 3.135540 8.553163 5.900927 8.605775 1.080410 45 H 9.184270 2.744566 11.344294 2.162199 9.659386 46 H 7.222018 4.025510 8.807315 2.146580 6.913829 47 H 10.899172 5.074819 13.184704 3.404353 11.000472 48 H 9.326951 5.884774 11.093198 3.404988 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527795 8.391040 33 H 5.757497 4.828244 6.832129 6.066833 6.965443 34 H 7.023424 6.362522 8.230688 7.672607 8.517344 35 H 6.212371 4.762254 7.163731 5.942820 7.048785 36 H 7.669813 6.423034 8.738873 7.661711 8.736512 37 H 6.492495 5.654637 7.606935 6.901262 7.786386 38 H 6.948187 5.177826 7.789855 6.254168 7.489445 39 H 8.782800 6.971175 9.663804 8.044045 9.336574 40 H 11.150998 10.207380 12.381707 11.535201 12.558742 41 H 11.193714 9.449246 12.122578 10.524508 11.819412 42 H 9.270869 8.448430 10.383502 9.653818 10.558135 43 H 2.929467 4.299337 4.257898 5.300038 5.282890 44 H 9.812768 8.162306 10.524482 8.998442 10.153281 45 H 1.084260 3.402121 2.131749 3.872906 3.385108 46 H 3.392284 1.083461 3.871829 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279827 3.311410 0.000000 34 H 9.881648 2.593500 1.778244 0.000000 35 H 8.298129 3.058454 4.283792 4.731117 0.000000 36 H 10.024211 2.492585 4.743927 4.530580 1.775881 37 H 9.105282 2.474360 4.898115 4.856641 1.774419 38 H 8.656454 4.034875 2.572681 3.479115 3.481529 39 H 10.486982 4.306990 4.508514 4.617256 3.520154 40 H 13.918171 4.511760 6.141407 4.678065 6.461834 41 H 12.964769 5.797294 6.571441 6.157515 5.546182 42 H 11.838366 4.756459 3.632046 2.540603 6.742324 43 H 6.622805 5.156434 4.671926 5.293429 5.938705 44 H 11.138686 6.907501 4.774806 5.187901 7.120407 45 H 4.583631 6.828212 6.012149 7.076300 6.644640 46 H 4.597357 5.589825 4.283260 5.827560 3.960685 47 H 2.675806 8.947584 7.746688 9.088700 8.163806 48 H 2.675811 8.059966 6.517598 8.175676 6.188128 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815707 0.000000 39 H 3.152536 4.691460 2.393578 0.000000 40 H 4.970560 6.179403 6.022931 4.948347 0.000000 41 H 4.520229 6.286861 4.733693 2.493945 4.298062 42 H 6.245994 7.042947 4.522068 5.254078 4.318878 43 H 6.830351 5.623626 6.644747 8.319410 9.355920 44 H 7.183432 8.308051 3.708367 4.557558 6.825319 45 H 7.949719 6.655159 7.500124 9.294516 11.201760 46 H 5.631556 5.100202 4.219266 5.944319 9.440568 47 H 9.706798 8.492890 8.836116 10.724641 13.291464 48 H 7.932131 7.348977 6.309573 8.009311 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041927 0.000000 43 H 10.463814 7.606588 0.000000 44 H 5.539630 4.166562 9.360735 0.000000 45 H 11.637225 9.364652 2.295265 10.334950 0.000000 46 H 8.426116 7.827904 4.765972 7.323292 4.294920 47 H 13.175596 11.237040 4.714670 11.497284 2.454834 48 H 10.460078 10.014770 6.315970 8.904670 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 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): 0.2833770 0.0627179 0.0596615 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 3102.9285058812 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 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8863890396 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: Karplus/York (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= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.20D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3668 3567. Error on total polarization charges = 0.02016 SCF Done: E(RwB97XD) = -1795.39662571 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0034 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 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 0.12719205D+03 Would need an additional 970929500000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3668 3567. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 6 New state 4 was old state 11 New state 5 was old state 14 New state 6 was old state 7 New state 7 was old state 22 New state 8 was old state 5 New state 9 was old state 8 New state 10 was old state 35 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 5 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 No map to state 10 Iteration 5 Dimension 120 NMult 100 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 172 NMult 164 NNew 8 Iteration 10 Dimension 178 NMult 172 NNew 6 Iteration 11 Dimension 180 NMult 178 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 -2.2271 -0.7089 1.2204 6.9519 0.7675 2 0.6279 -0.0126 0.2290 0.4469 0.0537 3 1.1798 0.1562 0.1285 1.4327 0.1854 4 -0.1831 0.0070 -0.2380 0.0902 0.0119 5 -0.0210 -0.0476 -0.0276 0.0035 0.0005 6 -0.3404 0.1071 -0.2092 0.1711 0.0245 7 0.8427 0.3305 -0.4531 1.0247 0.1471 8 -0.9085 0.3353 -0.9024 1.7521 0.2569 9 0.4156 -0.1379 0.7321 0.7277 0.1074 10 -0.2832 -0.1170 0.0819 0.1006 0.0151 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3684 0.1171 -0.2022 0.1903 0.7663 2 -0.1125 0.0022 -0.0412 0.0144 0.0532 3 -0.2292 -0.0302 -0.0266 0.0541 0.1859 4 0.0365 -0.0016 0.0488 0.0037 0.0125 5 0.0043 0.0097 0.0058 0.0001 0.0005 6 0.0721 -0.0198 0.0457 0.0077 0.0238 7 -0.1819 -0.0715 0.0978 0.0478 0.1479 8 0.2008 -0.0758 0.1986 0.0855 0.2592 9 -0.0924 0.0301 -0.1626 0.0359 0.1081 10 0.0629 0.0264 -0.0186 0.0050 0.0148 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1266 1.7975 1.2981 2 0.1121 -0.1611 -0.2505 3 0.3234 -1.1793 -0.9626 4 -0.0390 0.0453 -0.0314 5 0.7651 0.1368 -0.0083 6 0.2050 -0.4355 -0.3566 7 0.0296 -1.3706 -0.9552 8 -0.6231 -2.3572 -0.4894 9 -0.5438 1.5849 0.4105 10 0.0808 0.3667 0.2034 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.8733 -0.3098 -0.6385 0.7657 -1.4068 0.3487 2 -1.2739 0.0479 -0.0615 0.0675 -0.2045 0.0763 3 -0.8391 0.1239 -0.6635 -0.3216 0.9785 0.4363 4 -0.6923 0.0904 -0.1473 -0.0772 -0.4346 -0.0372 5 0.3457 0.0194 -0.0302 0.0347 0.0118 -0.1808 6 0.8083 0.0790 0.0149 -0.0872 0.3126 -0.0613 7 -2.2229 0.1356 -0.0864 -0.5916 1.1351 -0.0059 8 1.8761 0.0646 0.1994 -0.6397 1.5456 -0.1050 9 -1.6557 0.0218 -0.1475 0.3655 -1.2482 0.2688 10 -1.0690 0.2029 -0.0165 -0.2395 -0.2394 0.0782 <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 -90.3005 143.9966 -77.1040 -7.8026 90.32 2 14.9915 -15.8900 -9.4676 -3.4554 93.97 3 180.6294 -286.1016 58.1406 -15.7772 92.06 4 -10.8533 -0.9726 1.0206 -3.6018 137.40 5 2.3832 3.9329 9.5864 5.3008 60.97 6 -8.9704 -3.2114 35.6116 7.8099 82.21 7 45.8037 -65.4570 17.0252 -0.8760 90.13 8 115.0892 -187.0762 -68.3897 -46.7922 93.44 9 -65.5012 28.9168 136.1021 33.1726 84.53 10 26.2352 2.7677 5.5491 11.5173 68.69 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) 1 199.3360 901.1467 -1120.3565 -6.6246 2 -49.7674 -1.4388 40.5785 -3.5425 3 -269.8472 130.3115 87.4622 -17.3579 4 -5.0485 -0.2246 -5.2820 -3.5184 5 11.3825 4.5995 -0.1627 5.2731 6 49.3493 32.9888 -52.7613 9.8589 7 -17.6643 320.3768 -306.0533 -1.1136 8 -400.3252 558.9673 -312.2963 -51.2181 9 159.8329 154.6019 -212.4886 33.9821 10 16.1776 30.3433 -11.7844 11.5788 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8205 -0.0830 -0.2468 1.1503 0.7669 2 -0.0707 0.0000 -0.0094 0.0801 0.0534 3 -0.2704 -0.0047 -0.0034 0.2785 0.1857 4 -0.0067 0.0000 -0.0116 0.0183 0.0122 5 -0.0001 -0.0005 -0.0002 0.0007 0.0005 6 -0.0245 -0.0021 -0.0096 0.0362 0.0242 7 -0.1533 -0.0236 -0.0443 0.2213 0.1475 8 -0.1825 -0.0254 -0.1792 0.3871 0.2580 9 -0.0384 -0.0041 -0.1190 0.1616 0.1077 10 -0.0178 -0.0031 -0.0015 0.0224 0.0149 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5061 eV 275.15 nm f=0.7675 =0.000 113 -> 114 0.67957 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.23103126 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 4.9002 eV 253.02 nm f=0.0537 =0.000 110 -> 114 0.48828 113 -> 115 0.39375 113 -> 118 0.19496 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2831 eV 234.68 nm f=0.1854 =0.000 106 -> 114 0.12116 107 -> 115 0.10641 110 -> 114 -0.26203 113 -> 115 0.49739 113 -> 118 -0.23747 113 -> 120 0.20199 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3907 eV 229.99 nm f=0.0119 =0.000 111 -> 115 0.10502 111 -> 118 -0.16696 111 -> 120 -0.21421 111 -> 121 0.16046 112 -> 116 0.52245 112 -> 117 0.13315 112 -> 118 -0.11154 113 -> 116 0.10519 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4947 eV 225.64 nm f=0.0005 =0.000 105 -> 114 0.14140 105 -> 115 0.13966 108 -> 114 0.32881 108 -> 115 0.32679 108 -> 118 -0.15911 108 -> 120 0.15257 109 -> 114 0.21956 109 -> 115 0.22203 109 -> 118 -0.10564 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8462 eV 212.08 nm f=0.0245 =0.000 106 -> 126 0.10277 113 -> 117 0.11909 113 -> 118 0.15597 113 -> 119 -0.19863 113 -> 123 -0.16673 113 -> 126 0.32016 113 -> 127 0.21380 113 -> 129 0.15972 113 -> 131 0.17963 113 -> 132 -0.10877 113 -> 135 0.15522 113 -> 137 0.10398 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8606 eV 211.55 nm f=0.1471 =0.000 106 -> 115 -0.16998 107 -> 114 0.45188 109 -> 114 -0.24162 110 -> 114 -0.18376 111 -> 114 0.13083 112 -> 114 0.15725 113 -> 118 0.16721 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9848 eV 207.17 nm f=0.2569 =0.000 107 -> 114 -0.14221 108 -> 114 0.14122 108 -> 115 -0.18277 109 -> 114 0.20926 110 -> 114 -0.28838 112 -> 115 -0.10548 113 -> 115 0.13633 113 -> 116 0.12406 113 -> 117 -0.13653 113 -> 118 0.29808 113 -> 120 -0.11860 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0243 eV 205.81 nm f=0.1074 =0.000 105 -> 114 0.12264 107 -> 114 0.15359 108 -> 114 0.36721 108 -> 115 -0.19840 109 -> 114 0.13862 109 -> 115 -0.16590 110 -> 114 0.15468 113 -> 115 -0.10331 113 -> 118 -0.21133 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1076 eV 203.00 nm f=0.0151 =0.000 109 -> 116 0.10376 111 -> 116 0.38860 111 -> 117 0.10040 112 -> 115 -0.16283 112 -> 117 -0.12563 112 -> 118 0.24769 112 -> 119 -0.12400 112 -> 120 0.28145 112 -> 121 -0.20727 113 -> 120 0.10880 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06469 -24.84220 -24.83644 -19.25966 -14.54037 Alpha occ. eigenvalues -- -14.47886 -14.44790 -14.44512 -14.44334 -10.39656 Alpha occ. eigenvalues -- -10.39270 -10.38168 -10.36806 -10.36715 -10.34991 Alpha occ. eigenvalues -- -10.34652 -10.34439 -10.34210 -10.34030 -10.32836 Alpha occ. eigenvalues -- -10.32746 -10.32044 -10.31864 -10.31793 -10.31702 Alpha occ. eigenvalues -- -10.31138 -10.31133 -10.31005 -10.30621 -10.30494 Alpha occ. eigenvalues -- -10.27853 -8.10454 -6.05258 -6.04900 -6.04616 Alpha occ. eigenvalues -- -1.35565 -1.35189 -1.20934 -1.15273 -1.08664 Alpha occ. eigenvalues -- -1.02799 -1.02782 -0.99215 -0.99092 -0.96560 Alpha occ. eigenvalues -- -0.93535 -0.91399 -0.90838 -0.88180 -0.87483 Alpha occ. eigenvalues -- -0.87421 -0.85326 -0.83528 -0.77930 -0.76238 Alpha occ. eigenvalues -- -0.74595 -0.74348 -0.74250 -0.73141 -0.71064 Alpha occ. eigenvalues -- -0.70478 -0.68935 -0.67458 -0.66194 -0.64881 Alpha occ. eigenvalues -- -0.64408 -0.63844 -0.62549 -0.61686 -0.59964 Alpha occ. eigenvalues -- -0.59765 -0.58932 -0.57903 -0.57534 -0.57398 Alpha occ. eigenvalues -- -0.56355 -0.55581 -0.54767 -0.54702 -0.53693 Alpha occ. eigenvalues -- -0.53477 -0.53232 -0.52926 -0.52553 -0.51967 Alpha occ. eigenvalues -- -0.50991 -0.50151 -0.49735 -0.49091 -0.48566 Alpha occ. eigenvalues -- -0.47496 -0.47389 -0.46625 -0.46204 -0.45914 Alpha occ. eigenvalues -- -0.45752 -0.45519 -0.45023 -0.44845 -0.43885 Alpha occ. eigenvalues -- -0.43202 -0.42293 -0.39775 -0.39098 -0.38479 Alpha occ. eigenvalues -- -0.38296 -0.37033 -0.36655 -0.36213 -0.35651 Alpha occ. eigenvalues -- -0.34999 -0.33635 -0.30899 Alpha virt. eigenvalues -- -0.01309 0.02363 0.03389 0.03739 0.03914 Alpha virt. eigenvalues -- 0.04316 0.04657 0.04772 0.04975 0.05371 Alpha virt. eigenvalues -- 0.05426 0.05699 0.06097 0.06754 0.06975 Alpha virt. eigenvalues -- 0.07194 0.07393 0.07696 0.08280 0.08781 Alpha virt. eigenvalues -- 0.08829 0.08918 0.09119 0.09308 0.09628 Alpha virt. eigenvalues -- 0.10045 0.10324 0.10748 0.10804 0.11100 Alpha virt. eigenvalues -- 0.11419 0.11774 0.12041 0.12585 0.12662 Alpha virt. eigenvalues -- 0.13196 0.13460 0.13738 0.14113 0.14392 Alpha virt. eigenvalues -- 0.14465 0.14928 0.15098 0.15442 0.15652 Alpha virt. eigenvalues -- 0.15761 0.16107 0.16213 0.16550 0.16609 Alpha virt. eigenvalues -- 0.16931 0.16950 0.17122 0.17266 0.17427 Alpha virt. eigenvalues -- 0.17675 0.18012 0.18077 0.18407 0.18559 Alpha virt. eigenvalues -- 0.18806 0.19091 0.19277 0.19335 0.19456 Alpha virt. eigenvalues -- 0.19811 0.19931 0.20112 0.20211 0.20674 Alpha virt. eigenvalues -- 0.20753 0.21058 0.21110 0.21473 0.21747 Alpha virt. eigenvalues -- 0.21930 0.22181 0.22517 0.22565 0.22744 Alpha virt. eigenvalues -- 0.23009 0.23268 0.23568 0.23961 0.24015 Alpha virt. eigenvalues -- 0.24266 0.24493 0.24516 0.24692 0.24852 Alpha virt. eigenvalues -- 0.25157 0.25431 0.25641 0.25725 0.26382 Alpha virt. eigenvalues -- 0.26499 0.26549 0.26696 0.27161 0.27465 Alpha virt. eigenvalues -- 0.27778 0.27904 0.28165 0.28355 0.28698 Alpha virt. eigenvalues -- 0.28960 0.29320 0.29525 0.29625 0.29667 Alpha virt. eigenvalues -- 0.29913 0.30026 0.30204 0.30467 0.30838 Alpha virt. eigenvalues -- 0.30865 0.31079 0.31351 0.31785 0.31915 Alpha virt. eigenvalues -- 0.32214 0.32451 0.32612 0.32751 0.32952 Alpha virt. eigenvalues -- 0.33106 0.33307 0.33645 0.33857 0.34054 Alpha virt. eigenvalues -- 0.34092 0.34208 0.34462 0.34679 0.34892 Alpha virt. eigenvalues -- 0.35209 0.35520 0.35774 0.36081 0.36385 Alpha virt. eigenvalues -- 0.36492 0.36747 0.36972 0.37269 0.37452 Alpha virt. eigenvalues -- 0.37712 0.37939 0.38376 0.38839 0.39156 Alpha virt. eigenvalues -- 0.39439 0.39703 0.40168 0.40657 0.40935 Alpha virt. eigenvalues -- 0.41071 0.41185 0.41398 0.41759 0.42204 Alpha virt. eigenvalues -- 0.42327 0.42674 0.43003 0.43485 0.43783 Alpha virt. eigenvalues -- 0.44015 0.44466 0.44628 0.44690 0.45206 Alpha virt. eigenvalues -- 0.45455 0.45924 0.45997 0.46272 0.46636 Alpha virt. eigenvalues -- 0.47079 0.47566 0.47744 0.48003 0.48251 Alpha virt. eigenvalues -- 0.48529 0.48941 0.49068 0.49617 0.49818 Alpha virt. eigenvalues -- 0.50300 0.50614 0.51047 0.51111 0.51300 Alpha virt. eigenvalues -- 0.51950 0.52122 0.52728 0.52960 0.53297 Alpha virt. eigenvalues -- 0.53352 0.53450 0.53830 0.54437 0.54976 Alpha virt. eigenvalues -- 0.55155 0.55516 0.55560 0.56051 0.56349 Alpha virt. eigenvalues -- 0.56959 0.57266 0.57485 0.57846 0.58408 Alpha virt. eigenvalues -- 0.58606 0.59186 0.59568 0.59903 0.60244 Alpha virt. eigenvalues -- 0.60765 0.60868 0.61337 0.61764 0.62215 Alpha virt. eigenvalues -- 0.62571 0.62906 0.63207 0.63372 0.64001 Alpha virt. eigenvalues -- 0.64398 0.64418 0.64690 0.65424 0.65912 Alpha virt. eigenvalues -- 0.66109 0.66345 0.66524 0.66693 0.67172 Alpha virt. eigenvalues -- 0.67404 0.67818 0.68293 0.68617 0.68827 Alpha virt. eigenvalues -- 0.69157 0.69615 0.69953 0.70022 0.70404 Alpha virt. eigenvalues -- 0.70890 0.71221 0.71450 0.71504 0.71980 Alpha virt. eigenvalues -- 0.72753 0.72857 0.73170 0.73468 0.73766 Alpha virt. eigenvalues -- 0.73921 0.75030 0.75229 0.75344 0.75799 Alpha virt. eigenvalues -- 0.75957 0.76259 0.76717 0.76868 0.77257 Alpha virt. eigenvalues -- 0.77480 0.77791 0.78068 0.78601 0.78972 Alpha virt. eigenvalues -- 0.79162 0.79420 0.79854 0.79944 0.80571 Alpha virt. eigenvalues -- 0.81023 0.81409 0.81540 0.81618 0.82289 Alpha virt. eigenvalues -- 0.82687 0.82793 0.83193 0.83451 0.83631 Alpha virt. eigenvalues -- 0.84148 0.84197 0.84304 0.84937 0.85016 Alpha virt. eigenvalues -- 0.85372 0.85734 0.85932 0.86484 0.86617 Alpha virt. eigenvalues -- 0.87088 0.87488 0.87946 0.88594 0.88712 Alpha virt. eigenvalues -- 0.88938 0.89320 0.89736 0.90296 0.90473 Alpha virt. eigenvalues -- 0.90845 0.90953 0.91056 0.91371 0.92131 Alpha virt. eigenvalues -- 0.92469 0.92908 0.93134 0.93892 0.93977 Alpha virt. eigenvalues -- 0.94167 0.94679 0.95357 0.95454 0.95807 Alpha virt. eigenvalues -- 0.95984 0.96371 0.96470 0.96890 0.96926 Alpha virt. eigenvalues -- 0.97248 0.97800 0.98228 0.98529 0.98677 Alpha virt. eigenvalues -- 0.99104 0.99474 0.99767 0.99856 1.00313 Alpha virt. eigenvalues -- 1.00938 1.01011 1.01358 1.01527 1.01995 Alpha virt. eigenvalues -- 1.02619 1.02787 1.03508 1.03523 1.03953 Alpha virt. eigenvalues -- 1.04066 1.04784 1.05165 1.05406 1.05497 Alpha virt. eigenvalues -- 1.05951 1.06383 1.06597 1.06923 1.07825 Alpha virt. eigenvalues -- 1.08437 1.08777 1.08931 1.09414 1.09742 Alpha virt. eigenvalues -- 1.09953 1.10343 1.10610 1.11314 1.11843 Alpha virt. eigenvalues -- 1.12592 1.12991 1.13165 1.13523 1.14107 Alpha virt. eigenvalues -- 1.14460 1.15099 1.15506 1.15920 1.16448 Alpha virt. eigenvalues -- 1.17084 1.17578 1.17936 1.18347 1.19069 Alpha virt. eigenvalues -- 1.19387 1.19679 1.20242 1.20565 1.20968 Alpha virt. eigenvalues -- 1.21194 1.22065 1.22561 1.23611 1.23790 Alpha virt. eigenvalues -- 1.24161 1.25149 1.25771 1.26337 1.26843 Alpha virt. eigenvalues -- 1.27166 1.27576 1.28009 1.28548 1.29056 Alpha virt. eigenvalues -- 1.29199 1.29525 1.30023 1.30464 1.30684 Alpha virt. eigenvalues -- 1.31499 1.32420 1.32624 1.32732 1.33690 Alpha virt. eigenvalues -- 1.34221 1.35379 1.35823 1.36219 1.36726 Alpha virt. eigenvalues -- 1.36917 1.37156 1.37694 1.37843 1.39147 Alpha virt. eigenvalues -- 1.39196 1.40059 1.40315 1.41156 1.41724 Alpha virt. eigenvalues -- 1.42443 1.42615 1.43051 1.43976 1.44350 Alpha virt. eigenvalues -- 1.44728 1.45366 1.46142 1.46266 1.47764 Alpha virt. eigenvalues -- 1.48415 1.49341 1.49780 1.50415 1.50690 Alpha virt. eigenvalues -- 1.51040 1.51393 1.52028 1.52358 1.52469 Alpha virt. eigenvalues -- 1.52851 1.53185 1.53441 1.54517 1.55082 Alpha virt. eigenvalues -- 1.55504 1.56154 1.56628 1.57654 1.58232 Alpha virt. eigenvalues -- 1.59124 1.59441 1.60454 1.61007 1.61570 Alpha virt. eigenvalues -- 1.62037 1.62886 1.63306 1.64027 1.64298 Alpha virt. eigenvalues -- 1.64815 1.65867 1.66703 1.66757 1.68560 Alpha virt. eigenvalues -- 1.68904 1.69828 1.70169 1.70515 1.72173 Alpha virt. eigenvalues -- 1.72565 1.73440 1.73991 1.75210 1.75458 Alpha virt. eigenvalues -- 1.76133 1.76745 1.78117 1.79086 1.79496 Alpha virt. eigenvalues -- 1.81029 1.81787 1.82166 1.82578 1.83253 Alpha virt. eigenvalues -- 1.83961 1.85109 1.85584 1.86166 1.87506 Alpha virt. eigenvalues -- 1.87566 1.88008 1.88825 1.89238 1.90122 Alpha virt. eigenvalues -- 1.92109 1.92899 1.93245 1.94320 1.95721 Alpha virt. eigenvalues -- 1.96509 1.97370 1.98028 1.98555 1.99980 Alpha virt. eigenvalues -- 2.00260 2.00949 2.01547 2.02219 2.04137 Alpha virt. eigenvalues -- 2.04358 2.05109 2.05701 2.06625 2.06892 Alpha virt. eigenvalues -- 2.07985 2.09236 2.09553 2.10288 2.11365 Alpha virt. eigenvalues -- 2.12243 2.12666 2.13207 2.13367 2.15656 Alpha virt. eigenvalues -- 2.16488 2.17461 2.17905 2.18160 2.19638 Alpha virt. eigenvalues -- 2.20670 2.21628 2.21734 2.23511 2.24840 Alpha virt. eigenvalues -- 2.25931 2.26291 2.27263 2.27750 2.29115 Alpha virt. eigenvalues -- 2.31251 2.32362 2.33155 2.34025 2.35970 Alpha virt. eigenvalues -- 2.36658 2.37647 2.38403 2.38900 2.39786 Alpha virt. eigenvalues -- 2.40825 2.42742 2.43465 2.44305 2.45213 Alpha virt. eigenvalues -- 2.46688 2.47740 2.48643 2.49635 2.51045 Alpha virt. eigenvalues -- 2.51424 2.53141 2.54669 2.55407 2.56104 Alpha virt. eigenvalues -- 2.56511 2.57689 2.58822 2.59501 2.61255 Alpha virt. eigenvalues -- 2.61914 2.62811 2.64614 2.65310 2.65704 Alpha virt. eigenvalues -- 2.65929 2.67113 2.68598 2.70942 2.71683 Alpha virt. eigenvalues -- 2.72991 2.73843 2.75510 2.75873 2.76570 Alpha virt. eigenvalues -- 2.78604 2.80072 2.80830 2.84753 2.84998 Alpha virt. eigenvalues -- 2.87964 2.88688 2.89129 2.91365 2.92411 Alpha virt. eigenvalues -- 2.93068 2.93438 2.96742 2.97225 2.98033 Alpha virt. eigenvalues -- 2.98770 2.99399 2.99889 3.00138 3.00419 Alpha virt. eigenvalues -- 3.00840 3.03036 3.03348 3.04175 3.04514 Alpha virt. eigenvalues -- 3.05118 3.05827 3.07188 3.08147 3.09604 Alpha virt. eigenvalues -- 3.10016 3.11493 3.11799 3.12803 3.13905 Alpha virt. eigenvalues -- 3.15387 3.17316 3.18706 3.19334 3.19539 Alpha virt. eigenvalues -- 3.21649 3.22046 3.22836 3.23244 3.23814 Alpha virt. eigenvalues -- 3.24065 3.25438 3.26362 3.27676 3.28218 Alpha virt. eigenvalues -- 3.28568 3.29154 3.30888 3.32035 3.32580 Alpha virt. eigenvalues -- 3.32846 3.33667 3.34623 3.35141 3.36175 Alpha virt. eigenvalues -- 3.37422 3.38092 3.40427 3.40674 3.40860 Alpha virt. eigenvalues -- 3.41868 3.42344 3.43521 3.44021 3.44289 Alpha virt. eigenvalues -- 3.45265 3.45836 3.47015 3.47205 3.48366 Alpha virt. eigenvalues -- 3.48708 3.48942 3.49652 3.50272 3.50723 Alpha virt. eigenvalues -- 3.51308 3.52022 3.52318 3.53009 3.53838 Alpha virt. eigenvalues -- 3.54157 3.54411 3.54756 3.55186 3.55725 Alpha virt. eigenvalues -- 3.57000 3.57441 3.58207 3.58468 3.58540 Alpha virt. eigenvalues -- 3.58949 3.59264 3.60108 3.61084 3.62187 Alpha virt. eigenvalues -- 3.62702 3.63874 3.64810 3.65551 3.65813 Alpha virt. eigenvalues -- 3.66468 3.66815 3.67904 3.68626 3.69030 Alpha virt. eigenvalues -- 3.69458 3.69862 3.70398 3.70863 3.71185 Alpha virt. eigenvalues -- 3.72292 3.72468 3.73424 3.73820 3.74173 Alpha virt. eigenvalues -- 3.74872 3.75637 3.76248 3.76440 3.76756 Alpha virt. eigenvalues -- 3.77069 3.78150 3.78642 3.78882 3.79956 Alpha virt. eigenvalues -- 3.80301 3.81136 3.81776 3.82360 3.83765 Alpha virt. eigenvalues -- 3.84097 3.84551 3.84735 3.86127 3.86379 Alpha virt. eigenvalues -- 3.86987 3.87796 3.88113 3.89129 3.90257 Alpha virt. eigenvalues -- 3.91959 3.92680 3.93220 3.93624 3.94107 Alpha virt. eigenvalues -- 3.94372 3.95856 3.96090 3.97206 3.97573 Alpha virt. eigenvalues -- 3.98851 3.99722 4.00736 4.00994 4.01648 Alpha virt. eigenvalues -- 4.03797 4.04899 4.06547 4.08096 4.08489 Alpha virt. eigenvalues -- 4.09168 4.09905 4.10415 4.10994 4.13759 Alpha virt. eigenvalues -- 4.14081 4.15228 4.16400 4.16802 4.17144 Alpha virt. eigenvalues -- 4.17315 4.18717 4.19346 4.20859 4.22316 Alpha virt. eigenvalues -- 4.22953 4.23233 4.24936 4.26412 4.26764 Alpha virt. eigenvalues -- 4.28312 4.30020 4.30295 4.31853 4.33596 Alpha virt. eigenvalues -- 4.34998 4.35777 4.36502 4.40147 4.41503 Alpha virt. eigenvalues -- 4.48679 4.49469 4.50559 4.53416 4.61990 Alpha virt. eigenvalues -- 4.62719 4.63154 4.65785 4.66974 4.66981 Alpha virt. eigenvalues -- 4.74613 4.77950 4.79689 4.85097 4.88656 Alpha virt. eigenvalues -- 4.90199 4.91481 4.93272 4.93778 4.95850 Alpha virt. eigenvalues -- 4.97090 5.05581 5.11199 5.12390 5.12985 Alpha virt. eigenvalues -- 5.14513 5.16775 5.17442 5.18634 5.20474 Alpha virt. eigenvalues -- 5.21169 5.24176 5.24708 5.27869 5.28156 Alpha virt. eigenvalues -- 5.32587 5.35124 5.37540 5.39530 5.40233 Alpha virt. eigenvalues -- 5.42067 5.45616 5.50165 5.50995 5.56356 Alpha virt. eigenvalues -- 5.64110 5.64545 5.68828 5.75635 5.76827 Alpha virt. eigenvalues -- 5.84521 5.89717 6.04114 6.05688 6.45941 Alpha virt. eigenvalues -- 6.57119 6.60995 6.73567 6.86679 6.97539 Alpha virt. eigenvalues -- 7.10346 7.19211 7.29593 7.36514 7.59229 Alpha virt. eigenvalues -- 8.27987 8.35429 8.36869 8.37877 8.39737 Alpha virt. eigenvalues -- 8.40590 8.42205 8.44130 8.44971 8.48059 Alpha virt. eigenvalues -- 8.49266 8.52352 8.52557 8.53071 8.53629 Alpha virt. eigenvalues -- 8.57918 8.58453 8.59944 8.60871 8.61433 Alpha virt. eigenvalues -- 8.62945 8.63200 8.63646 8.64368 8.65648 Alpha virt. eigenvalues -- 8.66245 8.66352 8.68531 8.69364 8.70187 Alpha virt. eigenvalues -- 8.72084 8.75863 8.77147 8.79499 8.81889 Alpha virt. eigenvalues -- 8.82856 8.83471 8.85507 8.86561 8.87146 Alpha virt. eigenvalues -- 8.87548 8.88911 8.89621 8.91053 8.91646 Alpha virt. eigenvalues -- 8.93393 8.95241 8.99257 9.01103 9.04828 Alpha virt. eigenvalues -- 9.06161 9.08097 9.17619 9.27300 9.28277 Alpha virt. eigenvalues -- 9.30568 9.36407 9.37231 9.62084 9.67115 Alpha virt. eigenvalues -- 9.86616 9.89496 17.49900 17.91124 18.00073 Alpha virt. eigenvalues -- 23.84307 23.87451 23.99772 24.07559 24.11821 Alpha virt. eigenvalues -- 24.14609 24.15744 24.16450 24.17907 24.19832 Alpha virt. eigenvalues -- 24.20923 24.21095 24.22923 24.25204 24.29284 Alpha virt. eigenvalues -- 24.30466 24.30553 24.32996 24.33518 24.37952 Alpha virt. eigenvalues -- 24.38718 24.42891 35.74412 35.76655 35.87255 Alpha virt. eigenvalues -- 35.90439 36.01047 50.30506 66.99828 67.05623 Alpha virt. eigenvalues -- 189.58752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.904004 -0.004971 0.000020 -0.005081 -0.059009 -0.147681 2 F -0.004971 9.228366 -0.001075 -0.002021 -0.021669 0.000218 3 F 0.000020 -0.001075 9.350581 0.000026 0.000275 -0.000002 4 O -0.005081 -0.002021 0.000026 8.443910 -0.006331 0.008409 5 N -0.059009 -0.021669 0.000275 -0.006331 6.737037 0.003085 6 N -0.147681 0.000218 -0.000002 0.008409 0.003085 7.197580 7 N -0.013868 -0.001472 -0.000011 0.021142 0.128950 0.001420 8 N -0.000736 0.002081 0.000218 -0.003554 0.032417 -0.000187 9 N 0.000046 0.000000 0.000000 0.000000 0.000000 0.000031 10 C -0.504724 -0.114259 -0.000458 0.365588 -0.097878 -0.093627 11 C 0.381989 -0.096209 0.000818 -0.133099 -0.115421 -0.245287 12 C 0.802447 0.128869 0.002078 -0.029955 -0.777360 0.015245 13 C -0.195973 -0.053495 0.008837 -0.118497 0.099638 0.019498 14 C -0.092424 0.014086 -0.000647 0.080072 -0.026926 0.051111 15 C -1.953050 0.027150 0.000059 0.000886 -0.079836 0.093158 16 C -0.121427 0.264984 -0.026257 0.025257 0.207511 0.019304 17 C -0.054856 -0.022064 -0.076278 -0.160770 0.250792 0.019621 18 C 2.684432 0.002433 -0.000002 -0.043303 -0.037751 0.172390 19 C -0.022883 -0.042209 -0.151829 0.026577 0.075445 0.001293 20 C 0.009211 -0.000282 -0.140300 0.039963 -0.033202 0.000758 21 C 0.009741 -0.032646 -0.003051 -0.031510 0.208759 0.007417 22 C -2.829794 -0.003620 0.000000 0.011869 0.021437 0.158225 23 C -0.012376 0.031430 0.385957 0.007240 0.047453 0.000364 24 C 0.316352 0.000106 0.000000 -0.015331 -0.000695 -0.218220 25 C -0.000986 -0.000888 0.000114 0.025948 -0.116362 0.000303 26 C -0.165264 -0.000011 0.000000 -0.001560 -0.000493 -0.030924 27 C 0.205039 0.000024 0.000000 0.004454 0.003401 0.127730 28 C 0.028854 0.000000 0.000000 -0.000630 -0.000003 -0.023845 29 C -0.041114 -0.000002 0.000000 0.006222 0.001550 0.064273 30 C -0.040582 0.000000 0.000000 0.000629 0.000289 0.019119 31 C -0.013060 0.000000 0.000000 0.000128 0.000030 -0.001227 32 H -0.176716 0.030243 -0.000080 -0.011519 -0.030270 0.021466 33 H -0.074806 0.003233 -0.000031 0.010527 0.029470 -0.023631 34 H -0.085513 -0.042554 -0.000182 0.017531 0.111372 0.002986 35 H 0.006899 -0.000536 0.000047 -0.019360 -0.000548 -0.016537 36 H -0.013369 0.000491 -0.000880 0.008841 0.009044 0.005376 37 H -0.001321 -0.000524 -0.000001 0.003498 -0.002159 0.008113 38 H 0.001928 -0.000401 0.000092 0.086059 -0.013398 -0.007581 39 H -0.002866 -0.001024 -0.004478 0.025698 0.000041 0.004539 40 H 0.001488 -0.019573 -0.014978 0.000099 -0.001586 -0.000049 41 H 0.000235 0.000638 -0.013919 -0.000312 -0.003057 -0.000057 42 H 0.000960 0.007839 -0.000085 -0.001515 -0.065933 0.000507 43 H -0.211930 -0.000107 0.000000 -0.000332 -0.000019 0.010004 44 H -0.000097 -0.000095 -0.000047 0.001634 0.030548 -0.000061 45 H 0.030323 0.000003 0.000000 0.000236 -0.000098 0.001707 46 H -0.007673 0.000006 0.000000 0.006321 -0.001251 0.019643 47 H -0.001188 0.000000 0.000000 -0.000012 0.000003 -0.000010 48 H 0.001317 0.000000 0.000000 -0.000148 -0.000001 -0.000070 7 8 9 10 11 12 1 S -0.013868 -0.000736 0.000046 -0.504724 0.381989 0.802447 2 F -0.001472 0.002081 0.000000 -0.114259 -0.096209 0.128869 3 F -0.000011 0.000218 0.000000 -0.000458 0.000818 0.002078 4 O 0.021142 -0.003554 0.000000 0.365588 -0.133099 -0.029955 5 N 0.128950 0.032417 0.000000 -0.097878 -0.115421 -0.777360 6 N 0.001420 -0.000187 0.000031 -0.093627 -0.245287 0.015245 7 N 7.209743 -0.021895 0.000000 -0.101005 -0.154060 -0.531512 8 N -0.021895 6.901445 0.000000 0.008153 -0.001318 0.075704 9 N 0.000000 0.000000 6.868841 -0.000009 0.000024 0.000001 10 C -0.101005 0.008153 -0.000009 14.339068 -1.442202 -3.267805 11 C -0.154060 -0.001318 0.000024 -1.442202 8.814601 0.800876 12 C -0.531512 0.075704 0.000001 -3.267805 0.800876 15.637200 13 C 0.245213 -0.006238 -0.000001 2.494462 -1.491132 -2.507192 14 C -0.008291 0.000174 0.000000 0.134374 -0.379025 -0.164137 15 C -0.033553 0.002214 0.000015 -2.009662 1.014860 0.635152 16 C 0.103570 0.015701 0.000000 -0.480689 -0.712313 -0.893036 17 C 0.173331 -0.000750 0.000000 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0.000752 -0.002815 0.000421 -0.035108 35 H -0.011791 0.011523 -0.004816 0.000142 0.000500 -0.000045 36 H -0.012881 0.000206 -0.003197 -0.000921 -0.001534 0.000016 37 H 0.564708 -0.000890 0.000240 0.000036 -0.000140 -0.000029 38 H -0.000890 0.433111 -0.026025 -0.000423 0.000074 0.001331 39 H 0.000240 -0.026025 0.680249 0.002410 -0.001898 -0.000083 40 H 0.000036 -0.000423 0.002410 0.670036 0.001920 -0.000206 41 H -0.000140 0.000074 -0.001898 0.001920 0.632619 -0.000095 42 H -0.000029 0.001331 -0.000083 -0.000206 -0.000095 0.631138 43 H -0.000997 -0.000202 0.000053 -0.000003 0.000001 -0.000102 44 H 0.000011 -0.004356 -0.000540 0.000003 0.000098 0.001689 45 H 0.000653 0.000083 -0.000010 0.000000 0.000000 0.000012 46 H 0.000767 -0.008145 0.001059 0.000001 -0.000030 0.000004 47 H -0.000031 -0.000009 0.000000 0.000000 0.000000 0.000000 48 H 0.000006 0.000351 -0.000046 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.211930 -0.000097 0.030323 -0.007673 -0.001188 0.001317 2 F -0.000107 -0.000095 0.000003 0.000006 0.000000 0.000000 3 F 0.000000 -0.000047 0.000000 0.000000 0.000000 0.000000 4 O -0.000332 0.001634 0.000236 0.006321 -0.000012 -0.000148 5 N -0.000019 0.030548 -0.000098 -0.001251 0.000003 -0.000001 6 N 0.010004 -0.000061 0.001707 0.019643 -0.000010 -0.000070 7 N 0.000033 -0.066197 0.000017 -0.002477 -0.000002 0.000020 8 N 0.000004 -0.030631 0.000000 -0.000051 0.000000 0.000001 9 N -0.000023 0.000000 0.000154 -0.000210 -0.002620 -0.002363 10 C 0.020124 0.008915 -0.009685 0.016092 0.000508 -0.001784 11 C -0.004652 0.001766 -0.001828 -0.004563 0.000157 0.000483 12 C -0.022048 -0.004731 0.006762 -0.012725 -0.000313 0.001066 13 C 0.007715 -0.000101 -0.001519 0.003227 0.000060 -0.000274 14 C -0.005560 0.000235 0.000327 0.002736 -0.000011 0.000140 15 C 0.027277 0.000390 -0.022685 -0.076286 0.002461 0.007663 16 C 0.002193 0.001335 -0.000020 -0.001302 0.000003 0.000020 17 C 0.000638 0.002214 -0.000237 0.000357 0.000004 -0.000126 18 C -0.210802 -0.000378 0.024346 -0.003097 -0.002483 -0.001772 19 C -0.000014 0.003168 0.000033 -0.000272 0.000000 0.000008 20 C -0.000004 -0.000075 -0.000009 -0.000122 0.000000 -0.000001 21 C -0.000774 -0.026826 0.000087 -0.001052 -0.000003 0.000021 22 C 0.575585 0.000002 -0.053629 0.023872 0.009834 -0.003214 23 C 0.000063 -0.001431 -0.000005 -0.000085 0.000000 -0.000003 24 C -0.045700 0.000037 -0.032574 -0.162384 0.032429 0.046401 25 C 0.000070 0.418969 0.000001 0.000579 0.000000 -0.000028 26 C 0.043229 -0.000034 0.390754 0.012805 -0.019903 -0.007413 27 C -0.013762 -0.000090 0.010087 0.392700 -0.008269 -0.023736 28 C -0.037385 0.000006 0.010858 -0.039820 0.368437 0.032333 29 C 0.015046 0.000093 -0.015769 0.147506 0.009523 0.346404 30 C 0.008239 0.000012 -0.002620 0.019277 -0.022342 -0.022776 31 C 0.003238 0.000001 0.007506 0.030817 -0.052249 -0.064389 32 H 0.007252 -0.000053 0.000193 0.000311 -0.000013 -0.000023 33 H -0.004405 -0.003258 -0.000415 -0.004435 0.000024 0.000078 34 H 0.006008 0.002896 -0.000995 0.000015 0.000043 -0.000011 35 H -0.000097 -0.000034 -0.000109 -0.005415 0.000012 0.000276 36 H -0.000013 0.000013 -0.000051 0.000021 0.000001 -0.000020 37 H -0.000997 0.000011 0.000653 0.000767 -0.000031 0.000006 38 H -0.000202 -0.004356 0.000083 -0.008145 -0.000009 0.000351 39 H 0.000053 -0.000540 -0.000010 0.001059 0.000000 -0.000046 40 H -0.000003 0.000003 0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000098 0.000000 -0.000030 0.000000 0.000001 42 H -0.000102 0.001689 0.000012 0.000004 0.000000 0.000000 43 H 0.832912 0.000004 -0.036313 0.000897 0.002259 -0.000400 44 H 0.000004 0.640399 -0.000001 0.000098 0.000000 -0.000005 45 H -0.036313 -0.000001 0.673888 -0.003202 -0.014602 0.001875 46 H 0.000897 0.000098 -0.003202 0.693913 0.001593 -0.019066 47 H 0.002259 0.000000 -0.014602 0.001593 0.616186 -0.000820 48 H -0.000400 -0.000005 0.001875 -0.019066 -0.000820 0.615816 Mulliken charges: 1 1 S -0.529948 2 F -0.280492 3 F -0.314533 4 O -0.643926 5 N 0.492707 6 N -0.245900 7 N -0.417889 8 N -0.441594 9 N -0.275716 10 C 0.165948 11 C 0.022606 12 C -0.330947 13 C 0.181791 14 C -0.417458 15 C 1.126874 16 C 0.195743 17 C 0.097449 18 C -0.201002 19 C 0.036198 20 C -0.238078 21 C 0.296356 22 C 0.487011 23 C -0.360617 24 C 0.782658 25 C 0.250414 26 C -0.185440 27 C -0.064262 28 C -0.333175 29 C -0.506437 30 C 0.966783 31 C -0.824786 32 H 0.075153 33 H 0.151852 34 H 0.107541 35 H 0.071802 36 H 0.049963 37 H 0.076742 38 H 0.490836 39 H 0.063120 40 H 0.079790 41 H 0.082971 42 H 0.011518 43 H 0.032800 44 H 0.024507 45 H 0.036471 46 H -0.020954 47 H 0.081342 48 H 0.094209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.529948 2 F -0.280492 3 F -0.314533 4 O -0.153089 5 N 0.492707 6 N -0.245900 7 N -0.417889 8 N -0.441594 9 N -0.275716 10 C 0.165948 11 C 0.097759 12 C -0.071554 13 C 0.181791 14 C -0.218951 15 C 1.126874 16 C 0.195743 17 C 0.160569 18 C -0.201002 19 C 0.115988 20 C -0.155107 21 C 0.307873 22 C 0.519811 23 C -0.360617 24 C 0.782658 25 C 0.274921 26 C -0.148969 27 C -0.085217 28 C -0.251834 29 C -0.412228 30 C 0.966783 31 C -0.824786 Electronic spatial extent (au): = 17342.2166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1279 Y= -3.7796 Z= 5.9353 Tot= 8.7068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -263.1824 YY= -193.4509 ZZ= -167.9679 XY= -5.5718 XZ= 27.7945 YZ= -7.2850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9820 YY= 14.7495 ZZ= 40.2325 XY= -5.5718 XZ= 27.7945 YZ= -7.2850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -620.1903 YYY= 3.9395 ZZZ= -31.3170 XYY= 13.8625 XXY= -166.6546 XXZ= 249.7861 XZZ= -34.0214 YZZ= 13.3498 YYZ= -32.9848 XYZ= 22.7259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26853.4133 YYYY= -2936.8920 ZZZZ= -1949.6586 XXXY= -773.0018 XXXZ= 1765.1989 YYYX= 410.8864 YYYZ= 78.8545 ZZZX= 73.4201 ZZZY= 169.9540 XXYY= -4001.1963 XXZZ= -3502.5678 YYZZ= -802.7426 XXYZ= 80.1261 YYXZ= 70.9650 ZZXY= -41.2039 N-N= 3.102886389040D+03 E-N=-1.041387303879D+04 KE= 1.789335038583D+03 1\1\GINC-JACEK-WORKSTATION\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C22H17F2N5 O1S1\JACOL\23-Jun-2023\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates=10) nos ymm scrf=(cpcm, solvent=acetonitrile)\\Ravuconazole_Conformer3D_COMPOU ND_CID_467825_wB97XD_opt_acetonitrile_UV\\0,1\S,0,0.763176,-1.701335,2 .596183\F,0,-3.549685,-0.999788,1.766536\F,0,-6.991866,-0.956877,-1.39 8962\O,0,-0.814839,0.236484,-1.26566\N,0,-2.119186,2.019127,0.700677\N ,0,1.555771,-1.052685,0.24986\N,0,-1.848953,2.725756,-0.421603\N,0,-3. 658758,3.572154,0.623532\N,0,8.633158,0.990314,-1.670462\C,0,-1.51415, -0.222366,-0.134596\C,0,-0.878716,-1.580854,0.288805\C,0,-1.367175,0.8 17519,1.004012\C,0,-2.998765,-0.433021,-0.467693\C,0,-0.818942,-2.5618 49,-0.88658\C,0,0.489498,-1.408402,0.897807\C,0,-3.943044,-0.806074,0. 487346\C,0,-3.470919,-0.247507,-1.767022\C,0,2.659022,-0.984273,1.0748 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ES64L-G09RevD.01\HF=-1795.3966257\RMSD=5.160e-09\PG=C01 [X(C22H17F2N5O 1S1)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 2 days 12 hours 58 minutes 44.6 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 23 17:25:29 2023.