Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_dmso_UV.com Output=isavuconazole_2113413_wB97XD_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-106074.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= 106076. 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 28-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_wB97XD_dmso_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dm so) ---------------------------------------------------------------------- 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=21,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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; ------------------------------------ isavuconazole_2113413_wB97XD_dmso_UV ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.72862 5.2404 7.31439 F -1.08064 8.01707 3.88698 F 3.9436 9.7083 4.06882 O 3.1138 5.63246 4.84965 H 3.28161 5.41836 3.91022 N 5.20451 7.48816 0.92716 N 4.34802 6.04986 2.43359 N 4.95667 7.0843 3.06166 N 2.06764 7.50443 8.47407 N -0.54219 9.41172 15.373 C 4.52076 6.34103 1.15679 C 5.45627 7.92906 2.14908 C 4.96109 7.1533 4.51295 C 3.56306 6.91595 5.05427 C 2.45066 8.03046 4.95628 C 1.0929 7.55962 4.61821 C 0.15387 8.43552 4.21134 C 0.39659 9.85404 4.35258 C 1.68636 10.26496 4.33289 C 2.69406 9.39444 4.47361 C 3.12041 7.53727 6.30738 C 2.33911 6.87121 7.36967 C 1.06805 5.46492 8.88016 C 1.3466 6.71994 9.34641 C 0.94262 7.28177 10.65007 C 0.4096 6.47048 11.65974 C 0.02399 7.01312 12.87483 C 0.17379 8.38676 13.09886 C 0.71183 9.20716 12.10128 C 1.09183 8.65322 10.88893 C -0.22208 8.95356 14.35657 H 4.14057 5.70264 0.37267 H 5.98265 8.83344 2.41449 H 0.85628 6.50821 4.71514 H -0.44261 10.4921 4.6248 H 3.76659 8.30937 6.71213 H 0.51022 4.67285 9.35771 H 0.30191 5.4024 11.50739 H -0.38641 6.37773 13.65118 H 0.82851 10.27049 12.27699 H 1.50885 9.28236 10.11187 H 5.36159 8.11893 4.80735 H 5.60386 6.36266 4.90787 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728618 5.240395 7.314392 2 9 0 -1.080636 8.017068 3.886982 3 9 0 3.943601 9.708301 4.068819 4 8 0 3.113802 5.632460 4.849647 5 1 0 3.281606 5.418360 3.910217 6 7 0 5.204505 7.488163 0.927164 7 7 0 4.348025 6.049862 2.433587 8 7 0 4.956674 7.084295 3.061657 9 7 0 2.067637 7.504428 8.474066 10 7 0 -0.542187 9.411715 15.373000 11 6 0 4.520765 6.341025 1.156789 12 6 0 5.456267 7.929061 2.149076 13 6 0 4.961087 7.153297 4.512951 14 6 0 3.563057 6.915947 5.054271 15 6 0 2.450662 8.030458 4.956277 16 6 0 1.092897 7.559618 4.618210 17 6 0 0.153867 8.435522 4.211344 18 6 0 0.396592 9.854038 4.352577 19 6 0 1.686357 10.264963 4.332894 20 6 0 2.694064 9.394443 4.473611 21 6 0 3.120406 7.537270 6.307377 22 6 0 2.339108 6.871205 7.369668 23 6 0 1.068050 5.464923 8.880161 24 6 0 1.346601 6.719942 9.346405 25 6 0 0.942619 7.281767 10.650066 26 6 0 0.409599 6.470481 11.659743 27 6 0 0.023987 7.013120 12.874826 28 6 0 0.173791 8.386756 13.098858 29 6 0 0.711829 9.207160 12.101284 30 6 0 1.091829 8.653216 10.888928 31 6 0 -0.222077 8.953561 14.356566 32 1 0 4.140568 5.702643 0.372670 33 1 0 5.982652 8.833442 2.414486 34 1 0 0.856275 6.508215 4.715135 35 1 0 -0.442609 10.492104 4.624799 36 1 0 3.766587 8.309366 6.712132 37 1 0 0.510220 4.672847 9.357711 38 1 0 0.301910 5.402397 11.507394 39 1 0 -0.386413 6.377731 13.651184 40 1 0 0.828511 10.270488 12.276986 41 1 0 1.508853 9.282357 10.111866 42 1 0 5.361588 8.118931 4.807350 43 1 0 5.603858 6.362659 4.907872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229623 0.000000 3 F 5.949965 5.304365 0.000000 4 O 2.854368 4.919999 4.232108 0.000000 5 H 3.745911 5.077694 4.343614 0.978021 0.000000 6 N 7.611237 6.967299 4.048319 4.816694 4.108556 7 N 5.598106 5.954210 4.027619 2.744973 1.927818 8 N 5.648546 6.164441 2.987658 2.949731 2.510228 9 N 2.566247 5.587107 5.270911 4.211311 5.162763 10 N 9.354017 11.582900 12.165310 11.763927 12.726495 11 C 6.850076 6.452811 4.489052 4.014824 3.157244 12 C 6.914100 6.764552 3.023122 4.249071 3.759573 13 C 4.685736 6.135174 2.785781 2.416355 2.488765 14 C 3.358688 4.913137 2.985493 1.375151 1.905477 15 C 3.723776 3.689666 2.414872 2.490285 2.933899 16 C 3.612801 2.338418 3.611812 2.802063 3.142720 17 C 4.724149 1.343247 4.000295 4.126233 4.356225 18 C 5.642016 2.402798 3.561324 5.045000 5.309824 19 C 5.842722 3.592787 2.339820 4.874907 5.119867 20 C 5.124279 4.060746 1.350447 3.803958 4.058553 21 C 2.868238 4.872091 3.225239 2.398608 3.203458 22 C 1.742210 5.013657 4.638870 2.912927 3.868703 23 C 1.714175 6.005175 7.030225 4.523076 5.440803 24 C 2.542454 6.113863 6.597546 4.952418 5.915277 25 C 3.988949 7.097431 7.629336 6.409299 7.373514 26 C 4.704785 8.064028 8.977459 7.375120 8.331299 27 C 6.080029 9.110952 10.008653 8.709574 9.670551 28 C 6.765879 9.304242 9.874186 9.180375 10.144014 29 C 6.299478 8.491408 8.672715 8.434109 9.383621 30 C 4.982987 7.358773 7.467241 7.048848 7.997614 31 C 8.196647 10.546390 11.124758 10.608455 11.571502 32 H 7.363334 6.705813 5.453954 4.593745 3.651420 33 H 7.417268 7.261181 2.767657 4.940303 4.603873 34 H 3.020677 2.591158 4.493312 2.425174 2.778112 35 H 6.287176 2.660311 4.490245 6.026173 6.334294 36 H 3.732910 5.618050 2.995907 3.325779 4.055102 37 H 2.445763 6.606324 8.069466 5.293594 6.157236 38 H 4.432043 8.174266 9.334619 7.230855 8.160634 39 H 6.776564 9.925171 11.030115 9.501262 10.452808 40 H 7.123157 8.894656 8.797377 9.049819 9.978158 41 H 4.920530 6.859708 6.529000 6.602163 7.518881 42 H 5.269696 6.508433 2.254376 3.352144 3.524806 43 H 4.697691 6.961447 3.828026 2.595565 2.698124 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186456 1.354613 0.000000 9 N 8.172878 6.618408 6.149571 0.000000 10 N 15.665462 14.235331 13.682965 7.618675 0.000000 11 C 1.355047 1.320919 2.090691 7.804735 15.400106 12 C 1.323195 2.200122 1.340159 7.188089 14.596297 13 C 3.609606 2.432523 1.452940 4.917904 12.382534 14 C 4.478258 2.869540 2.437421 3.778570 11.382357 15 C 4.910345 3.726488 3.280992 3.577465 10.925801 16 C 5.525780 4.200928 4.192560 3.977536 11.034911 17 C 6.098547 5.142252 5.120015 4.764478 11.225863 18 C 6.359783 5.811033 5.489289 5.029884 11.069177 19 C 5.629119 5.334690 4.735786 4.991516 11.295060 20 C 4.744840 4.252471 3.528428 4.468580 11.369710 21 C 5.769972 4.327318 3.756563 2.409137 9.955584 22 C 7.077923 5.392147 5.045396 1.301677 8.877464 23 C 9.189881 7.256632 7.183227 2.307308 7.767045 24 C 9.292858 7.566017 7.256958 1.377057 6.865348 25 C 10.617961 8.979137 8.586943 2.459719 5.389567 26 C 11.798943 10.040422 9.745755 3.737201 4.831670 27 C 13.031119 11.342162 10.983385 4.876943 3.509228 28 C 13.200973 11.689025 11.194542 5.074826 2.595166 29 C 12.165527 10.800686 10.209805 4.230156 3.509776 30 C 10.840120 9.427251 8.869313 2.846660 4.832415 31 C 14.558297 13.094836 12.565373 6.476618 1.159963 32 H 2.151164 2.100233 3.131396 8.554302 16.146062 33 H 2.151143 3.228109 2.128609 7.335675 14.520021 34 H 5.849455 4.196173 4.458602 4.073009 11.134455 35 H 7.388238 6.890943 6.573343 5.481277 10.802823 36 H 6.017295 4.873333 4.030270 2.576581 9.736084 37 H 10.051688 8.035447 8.076282 3.350258 7.729692 38 H 11.845975 9.956115 9.789080 4.091137 5.632942 39 H 13.942457 12.180184 11.882167 5.839037 3.491987 40 H 12.478346 11.273561 10.588477 4.862995 3.493080 41 H 10.061597 8.801471 8.150116 2.481060 5.648277 42 H 3.934258 3.308037 2.069268 4.967145 12.172050 43 H 4.155993 2.792319 2.085214 5.150363 12.513573 11 12 13 14 15 11 C 0.000000 12 C 2.093241 0.000000 13 C 3.481019 2.536714 0.000000 14 C 4.054393 3.612589 1.517844 0.000000 15 C 4.644956 4.113918 2.695957 1.577707 0.000000 16 C 5.021622 5.027137 3.890896 2.589624 1.476315 17 C 5.725995 5.711821 4.984419 3.826514 2.448320 18 C 6.289922 5.844764 5.306066 4.376215 2.812312 19 C 5.789542 4.943452 4.520923 3.906187 2.442495 20 C 4.864309 3.896225 3.188052 2.689843 1.467197 21 C 5.469969 4.785521 2.599136 1.467057 1.586588 22 C 6.606102 6.171736 3.887825 2.619373 2.679695 23 C 8.505250 8.404518 6.089242 4.792490 4.887786 24 C 8.791400 8.375731 6.050999 4.834616 4.712709 25 C 10.188740 9.646701 7.336809 6.189785 5.937505 26 C 11.279649 10.865040 8.500524 7.333144 7.178852 27 C 12.569213 12.057791 9.711620 8.584611 8.344288 28 C 12.872226 12.166009 9.907443 8.852445 8.462430 29 C 11.937533 11.099084 8.936294 7.939745 7.447100 30 C 10.574420 9.795802 7.607496 6.570258 6.118055 31 C 14.267235 13.502444 11.269556 10.247527 9.816368 32 H 1.080243 3.137454 4.463135 4.870628 5.411465 33 H 3.151358 1.079550 2.875767 4.061981 4.424979 34 H 5.110603 5.455583 4.160107 2.758247 2.217531 35 H 7.341228 6.891671 6.352958 5.386901 3.813213 36 H 5.941800 4.880690 2.756759 2.175211 2.211894 37 H 9.280216 9.329026 7.030971 5.733316 5.866131 38 H 11.216719 10.978595 8.584627 7.387064 7.378413 39 H 13.423548 12.993923 10.616240 9.476017 9.294187 40 H 12.358487 11.378619 9.331415 8.420113 7.825720 41 H 9.895274 8.989967 6.913658 5.949699 5.388353 42 H 4.146629 2.666727 1.086057 2.177810 2.916076 43 H 3.904380 3.175902 1.092806 2.119535 3.567428 16 17 18 19 20 16 C 0.000000 17 C 1.347043 0.000000 18 C 2.412419 1.446046 0.000000 19 C 2.784330 2.389593 1.353787 0.000000 20 C 2.439514 2.727804 2.346115 1.339059 0.000000 21 C 2.639049 3.741733 4.075269 3.659971 2.644533 22 C 3.097979 4.146972 4.666208 4.600617 3.857443 23 C 4.748957 5.608747 6.341467 6.640808 6.123947 24 C 4.808872 5.543887 5.971884 6.149626 5.719505 25 C 6.040122 6.588659 6.824448 7.025615 6.758665 26 C 7.157954 7.707492 8.052534 8.349307 8.087572 27 C 8.343437 8.780434 8.991016 9.289917 9.131288 28 C 8.570315 8.887670 8.871301 9.091625 9.042239 29 C 7.671767 7.947194 7.782049 7.900414 7.883256 30 C 6.365364 6.746650 6.682007 6.777372 6.653786 31 C 9.925110 10.165394 10.063469 10.287657 10.313634 32 H 5.546284 6.172344 6.862295 6.520835 5.704339 33 H 5.512597 6.112428 6.000157 4.918098 3.920399 34 H 1.082050 2.112272 3.396658 3.866303 3.430177 35 H 3.310181 2.180885 1.088803 2.160856 3.326625 36 H 3.477823 4.395634 4.394357 3.716516 2.708999 37 H 5.579949 6.385124 7.204791 7.609458 7.135620 38 H 7.262239 7.902791 8.427187 8.776941 8.434034 39 H 9.229292 9.676621 9.958007 10.307157 10.139908 40 H 8.128688 8.299206 7.947090 7.990277 8.070961 41 H 5.772444 6.113042 5.893501 5.864601 5.762570 42 H 4.309330 5.251268 5.279072 4.282276 2.975567 43 H 4.676044 5.872335 6.293941 5.559262 4.224594 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889216 2.423800 0.000000 24 C 3.612492 2.217079 1.367497 0.000000 25 C 4.864873 3.588837 2.539531 1.475934 0.000000 26 C 6.093795 4.721052 3.028330 2.508333 1.400622 27 C 7.279693 5.973834 4.409573 3.779552 2.421903 28 C 7.451737 6.309446 5.209051 4.270206 2.794401 29 C 6.493007 5.522039 4.950441 3.765441 2.422073 30 C 5.133329 4.137204 3.768411 2.486329 1.400068 31 C 8.829922 7.727394 6.620123 5.705394 4.229604 32 H 6.295025 7.319069 9.048441 9.453521 10.878666 33 H 5.002711 6.455975 8.792337 8.602985 9.779285 34 H 2.953046 3.062205 4.298924 4.661964 5.985753 35 H 4.925159 5.327585 6.757421 6.302701 6.966273 36 H 1.085131 2.130342 4.480325 3.914332 4.953593 37 H 4.931787 3.482804 1.080098 2.211393 2.943402 38 H 6.288225 4.840284 2.737377 2.738097 2.162765 39 H 8.220329 6.865087 5.070635 4.653125 3.404455 40 H 6.954099 6.157824 5.889758 4.632828 3.404753 41 H 4.485150 3.744680 4.035369 2.679221 2.147706 42 H 2.758860 4.154236 6.485832 6.219350 7.373294 43 H 3.083157 4.120395 6.095782 6.160557 7.452832 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408063 1.399824 0.000000 29 C 2.788497 2.425965 1.399179 0.000000 30 C 2.413281 2.788188 2.407818 1.386023 0.000000 31 C 3.719886 2.453857 1.435203 2.454137 3.720359 32 H 11.912503 13.227528 13.597634 12.712131 11.339858 33 H 11.050669 12.175302 12.169560 11.034278 9.786153 34 H 6.959061 8.217554 8.618672 7.865136 6.540049 35 H 8.148015 8.965712 8.753406 7.673437 6.706364 36 H 6.255375 7.325715 7.328331 6.259436 4.971739 37 H 2.922493 4.252458 5.282280 5.303568 4.304211 38 H 1.084256 2.131089 3.384608 3.872591 3.402102 39 H 2.146643 1.083918 2.157562 3.407931 3.872091 40 H 3.872535 3.408096 2.156984 1.084044 2.147466 41 H 3.392776 3.871461 3.392140 2.144455 1.083306 42 H 8.613645 9.736374 9.784379 8.718141 7.449959 43 H 8.519373 9.748355 10.033686 9.152503 7.834417 31 32 33 34 35 31 C 0.000000 32 H 15.005015 0.000000 33 H 13.458320 4.167036 0.000000 34 H 10.004986 5.503865 6.081070 0.000000 35 H 9.855102 7.875598 6.994328 4.191257 0.000000 36 H 8.646491 6.864666 4.863678 3.962582 5.180602 37 H 6.621882 9.745300 9.770693 5.004182 7.561223 38 H 4.582915 11.781660 11.257170 6.903980 8.592412 39 H 2.675719 14.045221 13.147581 9.022986 9.920023 40 H 2.676319 13.173749 11.220480 8.446127 7.760208 41 H 4.595835 10.704775 8.914374 6.102985 5.948075 42 H 11.093306 5.195741 2.573333 4.785473 6.273275 43 H 11.398777 4.810914 3.530613 4.753723 7.327497 36 37 38 39 40 36 H 0.000000 37 H 5.552232 0.000000 38 H 6.591585 2.279643 0.000000 39 H 8.314389 4.705793 2.453752 0.000000 40 H 6.591350 6.321160 4.956601 4.303257 0.000000 41 H 4.195505 4.776358 4.296312 4.955367 2.475280 42 H 2.491684 7.491132 8.824426 10.690402 8.998525 43 H 3.228093 6.971491 8.519768 10.598541 9.611395 41 42 43 41 H 0.000000 42 H 6.658455 0.000000 43 H 7.237075 1.775751 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259057 0.0643755 0.0619651 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9197950384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 = 2863.8856456937 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.26D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 9.11D-07 NBFU= 981 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2457 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3242 240. Error on total polarization charges = 0.02175 SCF Done: E(RwB97XD) = -1754.70974078 A.U. after 18 cycles NFock= 18 Conv=0.79D-08 -V/T= 2.0033 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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12715344D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2457 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3242 240. 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 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 18 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 12 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 10 New state 9 was old state 7 New state 10 was old state 9 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 136 NMult 120 NNew 16 Iteration 7 Dimension 148 NMult 136 NNew 12 Iteration 8 Dimension 154 NMult 148 NNew 6 *********************************************************************** 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 0.0431 -0.9850 0.5569 1.2822 0.0778 2 0.4057 0.6183 -0.2678 0.6186 0.0524 3 0.3291 -0.9093 1.0542 2.0465 0.2081 4 -0.4169 1.0378 2.3283 6.6715 0.7361 5 1.1096 -0.6524 -0.6623 2.0954 0.2445 6 0.1141 -0.4176 0.1941 0.2251 0.0272 7 0.0917 -0.2804 0.4386 0.2794 0.0352 8 -0.2884 0.0629 1.0463 1.1818 0.1525 9 0.0157 0.0481 -0.3879 0.1530 0.0200 10 -0.1394 0.1477 0.7962 0.6752 0.0905 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0041 0.0893 -0.0510 0.0106 0.0776 2 -0.0516 -0.0792 0.0339 0.0101 0.0529 3 -0.0502 0.1392 -0.1605 0.0477 0.2083 4 0.0684 -0.1718 -0.3849 0.1824 0.7346 5 -0.1941 0.1141 0.1151 0.0639 0.2436 6 -0.0208 0.0752 -0.0349 0.0073 0.0269 7 -0.0171 0.0535 -0.0830 0.0100 0.0354 8 0.0562 -0.0109 -0.2031 0.0445 0.1534 9 -0.0038 -0.0094 0.0761 0.0059 0.0200 10 0.0279 -0.0301 -0.1600 0.0273 0.0904 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6237 0.3322 0.1800 2 0.8806 -0.4180 1.3602 3 -3.8220 0.7270 1.8242 4 -1.7026 2.4602 -1.1036 5 -0.2263 -2.6492 3.4265 6 -1.6474 -0.0011 0.6947 7 -0.9057 0.4057 1.8462 8 -2.3817 1.7489 -0.9856 9 0.5513 -0.6071 0.4864 10 -1.7670 1.4299 -0.2947 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1620 3.1655 -1.3821 0.2718 -0.1570 -0.0241 2 -0.3372 -2.6077 0.8881 -1.2039 -0.3152 -0.0841 3 -0.2803 3.8973 -4.4150 -0.4649 -0.6475 -0.9014 4 0.1153 -4.4237 -15.7063 0.7308 1.2474 -9.2211 5 -1.4549 3.5826 4.3545 -2.6174 -1.7738 2.7736 6 -0.2957 2.3051 -1.5710 -0.1822 0.0964 0.7367 7 -0.2584 1.7290 -3.2291 -0.0611 -0.1056 -0.8811 8 0.6427 -0.9005 -6.2434 0.7852 0.2730 -3.8339 9 -0.1131 -0.1154 2.4356 -0.1290 -0.0734 1.2200 10 0.2769 -0.7028 -5.0680 0.0536 0.0791 -2.3036 <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 80.1761 44.2172 86.0315 70.1416 80.92 2 37.3984 127.4628 23.0818 62.6477 78.41 3 -62.2452 -301.9163 365.5743 0.4709 89.98 4 -138.4233 -88.3804 -261.4915 -162.7650 94.81 5 -13.6592 405.7837 157.2615 183.1286 82.88 6 -49.2538 -22.8262 110.7117 12.8773 86.29 7 -225.7434 -238.8555 30.8181 -144.5936 123.52 8 45.0529 19.3766 108.8405 57.7567 85.86 9 58.0621 72.1278 16.1817 48.7905 56.29 10 -3.5652 -101.7496 -53.4211 -52.9120 96.85 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 49.4785 231.4198 -70.8704 70.0093 2 -252.6573 182.7799 257.5714 62.5647 3 889.5566 467.5006 -1359.9848 -0.9759 4 -502.0076 -1805.4186 1817.0604 -163.4553 5 177.5411 -1222.1500 1604.8245 186.7385 6 132.8899 -0.3140 -95.3379 12.4127 7 58.7574 80.4352 -572.6432 -144.4835 8 -485.7025 -77.7955 729.2205 55.2408 9 -6.1058 20.6527 133.3976 49.3148 10 -174.1486 -149.3298 165.9360 -52.5141 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0002 -0.0880 -0.0284 0.1166 0.0777 2 -0.0209 -0.0490 -0.0091 0.0790 0.0526 3 -0.0165 -0.1266 -0.1692 0.3123 0.2082 4 -0.0285 -0.1783 -0.8962 1.1030 0.7353 5 -0.2154 -0.0744 -0.0762 0.3660 0.2440 6 -0.0024 -0.0314 -0.0068 0.0405 0.0270 7 -0.0016 -0.0150 -0.0364 0.0530 0.0353 8 -0.0162 -0.0007 -0.2125 0.2294 0.1530 9 -0.0001 -0.0005 -0.0295 0.0300 0.0200 10 -0.0039 -0.0044 -0.1274 0.1357 0.0905 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.4759 eV 500.77 nm f=0.0778 =0.000 106 ->109 0.15858 107 ->109 -0.34673 108 ->109 0.58226 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.61875365 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 3.4575 eV 358.60 nm f=0.0524 =0.000 106 ->109 0.66481 107 ->109 0.16604 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.1506 eV 298.71 nm f=0.2081 =0.000 103 ->109 -0.13004 104 ->109 0.30106 106 ->109 -0.12484 107 ->109 0.46524 108 ->109 0.33198 108 ->111 0.11573 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.5034 eV 275.31 nm f=0.7361 =0.000 107 ->110 0.48557 108 ->110 0.47049 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7627 eV 260.32 nm f=0.2445 =0.000 100 ->109 0.19079 102 ->109 -0.30687 103 ->109 -0.19611 104 ->109 0.36455 105 ->109 0.10050 105 ->110 -0.10361 107 ->109 -0.20260 107 ->111 -0.13177 108 ->109 -0.10543 108 ->111 -0.20648 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9242 eV 251.78 nm f=0.0272 =0.000 102 ->109 -0.11981 104 ->110 -0.10892 105 ->110 0.49303 107 ->109 -0.10968 107 ->111 0.20241 107 ->112 0.12216 107 ->113 -0.19444 108 ->111 0.17277 108 ->113 -0.14513 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1454 eV 240.96 nm f=0.0352 =0.000 102 ->109 -0.13203 105 ->110 -0.12408 107 ->117 -0.10829 107 ->120 0.14528 108 ->111 0.34829 108 ->112 -0.20815 108 ->115 -0.10801 108 ->117 0.18879 108 ->119 -0.12314 108 ->120 -0.21729 108 ->121 0.13710 108 ->122 0.13628 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2669 eV 235.40 nm f=0.1525 =0.000 101 ->109 0.12095 105 ->110 -0.15704 107 ->109 -0.15087 107 ->111 0.19510 107 ->112 -0.11123 107 ->117 0.11409 107 ->120 -0.12461 108 ->111 0.32950 108 ->113 0.15490 108 ->115 0.12116 108 ->117 -0.15125 108 ->120 0.21128 108 ->121 -0.10269 108 ->122 -0.11549 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3410 eV 232.14 nm f=0.0200 =0.000 100 ->109 -0.14788 101 ->109 0.40252 101 ->110 -0.14136 101 ->111 0.28565 101 ->113 0.12316 102 ->109 -0.21810 102 ->111 -0.18182 103 ->109 -0.12666 104 ->109 -0.11664 108 ->111 -0.12797 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4704 eV 226.65 nm f=0.0905 =0.000 97 ->109 -0.17672 101 ->109 0.21627 101 ->111 0.10957 102 ->109 0.29236 103 ->109 0.25963 104 ->109 0.28845 104 ->110 -0.10726 105 ->109 0.13869 107 ->110 0.11219 107 ->111 -0.18300 108 ->110 -0.10808 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07088 -24.84390 -24.83621 -19.28638 -14.54433 Alpha occ. eigenvalues -- -14.48295 -14.45357 -14.44848 -14.44501 -10.40896 Alpha occ. eigenvalues -- -10.40641 -10.39177 -10.38022 -10.37064 -10.36020 Alpha occ. eigenvalues -- -10.35795 -10.35334 -10.35264 -10.34491 -10.34354 Alpha occ. eigenvalues -- -10.34294 -10.33436 -10.33132 -10.32902 -10.32212 Alpha occ. eigenvalues -- -10.31930 -10.31868 -10.31104 -10.30743 -10.28202 Alpha occ. eigenvalues -- -8.11022 -6.05837 -6.05463 -6.05178 -1.35676 Alpha occ. eigenvalues -- -1.35044 -1.21374 -1.18446 -1.09419 -1.03262 Alpha occ. eigenvalues -- -1.02858 -1.01964 -0.99190 -0.97122 -0.95945 Alpha occ. eigenvalues -- -0.91936 -0.91633 -0.87541 -0.87374 -0.86689 Alpha occ. eigenvalues -- -0.85976 -0.82915 -0.76909 -0.75274 -0.74679 Alpha occ. eigenvalues -- -0.73510 -0.73020 -0.72706 -0.71486 -0.68502 Alpha occ. eigenvalues -- -0.67346 -0.66316 -0.66271 -0.65767 -0.63852 Alpha occ. eigenvalues -- -0.63815 -0.62137 -0.61703 -0.59580 -0.59064 Alpha occ. eigenvalues -- -0.58774 -0.57722 -0.57616 -0.56407 -0.56121 Alpha occ. eigenvalues -- -0.55146 -0.54603 -0.53944 -0.53455 -0.53343 Alpha occ. eigenvalues -- -0.53016 -0.51804 -0.51596 -0.50654 -0.50465 Alpha occ. eigenvalues -- -0.49849 -0.49040 -0.48126 -0.47784 -0.47412 Alpha occ. eigenvalues -- -0.46659 -0.46118 -0.45215 -0.45160 -0.43289 Alpha occ. eigenvalues -- -0.42741 -0.42196 -0.39569 -0.39236 -0.38704 Alpha occ. eigenvalues -- -0.38399 -0.37704 -0.37039 -0.36305 -0.35725 Alpha occ. eigenvalues -- -0.34126 -0.31734 -0.30187 Alpha virt. eigenvalues -- -0.05180 -0.01421 0.01933 0.03624 0.03827 Alpha virt. eigenvalues -- 0.04393 0.04815 0.04900 0.05248 0.05445 Alpha virt. eigenvalues -- 0.05930 0.06436 0.06743 0.06878 0.07148 Alpha virt. eigenvalues -- 0.07867 0.08169 0.08192 0.08640 0.08767 Alpha virt. eigenvalues -- 0.08830 0.09230 0.09528 0.09698 0.10337 Alpha virt. eigenvalues -- 0.10349 0.10710 0.10950 0.11341 0.11431 Alpha virt. eigenvalues -- 0.11687 0.11932 0.12344 0.12498 0.13167 Alpha virt. eigenvalues -- 0.13381 0.13726 0.13815 0.14298 0.14334 Alpha virt. eigenvalues -- 0.14627 0.15090 0.15360 0.15656 0.15779 Alpha virt. eigenvalues -- 0.15902 0.16051 0.16169 0.16336 0.16568 Alpha virt. eigenvalues -- 0.16744 0.17036 0.17338 0.17457 0.17873 Alpha virt. eigenvalues -- 0.18072 0.18487 0.18589 0.18789 0.18952 Alpha virt. eigenvalues -- 0.19217 0.19324 0.19792 0.19923 0.20055 Alpha virt. eigenvalues -- 0.20198 0.20366 0.20447 0.20833 0.21213 Alpha virt. eigenvalues -- 0.21312 0.21520 0.21866 0.21990 0.22315 Alpha virt. eigenvalues -- 0.22581 0.22720 0.23131 0.23266 0.23579 Alpha virt. eigenvalues -- 0.23664 0.23928 0.24118 0.24631 0.24959 Alpha virt. eigenvalues -- 0.25181 0.25365 0.25571 0.26135 0.26349 Alpha virt. eigenvalues -- 0.26539 0.26742 0.26959 0.27395 0.27463 Alpha virt. eigenvalues -- 0.27761 0.28023 0.28187 0.28466 0.28619 Alpha virt. eigenvalues -- 0.28992 0.29134 0.29206 0.29443 0.29710 Alpha virt. eigenvalues -- 0.29815 0.30325 0.30390 0.30554 0.30874 Alpha virt. eigenvalues -- 0.31138 0.31239 0.31736 0.32143 0.32239 Alpha virt. eigenvalues -- 0.32277 0.32540 0.32884 0.32904 0.33301 Alpha virt. eigenvalues -- 0.33431 0.33770 0.33859 0.34085 0.34157 Alpha virt. eigenvalues -- 0.34478 0.34740 0.35210 0.35345 0.35716 Alpha virt. eigenvalues -- 0.35778 0.35972 0.36372 0.36513 0.36743 Alpha virt. eigenvalues -- 0.37019 0.37383 0.37563 0.37714 0.38360 Alpha virt. eigenvalues -- 0.38653 0.39151 0.39286 0.39527 0.39746 Alpha virt. eigenvalues -- 0.39946 0.40091 0.40503 0.40858 0.40943 Alpha virt. eigenvalues -- 0.41569 0.41907 0.42045 0.42567 0.42791 Alpha virt. eigenvalues -- 0.42884 0.43563 0.43810 0.44277 0.44436 Alpha virt. eigenvalues -- 0.44652 0.45338 0.45870 0.45952 0.46304 Alpha virt. eigenvalues -- 0.46547 0.47170 0.47728 0.48006 0.48237 Alpha virt. eigenvalues -- 0.48714 0.48926 0.49067 0.49489 0.49762 Alpha virt. eigenvalues -- 0.50537 0.50856 0.51111 0.51550 0.52158 Alpha virt. eigenvalues -- 0.52225 0.52898 0.52978 0.53497 0.53666 Alpha virt. eigenvalues -- 0.54036 0.54321 0.54583 0.54864 0.55284 Alpha virt. eigenvalues -- 0.56009 0.56328 0.56897 0.57125 0.57582 Alpha virt. eigenvalues -- 0.57853 0.58217 0.58873 0.59200 0.59600 Alpha virt. eigenvalues -- 0.60209 0.60421 0.61317 0.61574 0.61844 Alpha virt. eigenvalues -- 0.62034 0.62518 0.62851 0.63021 0.63284 Alpha virt. eigenvalues -- 0.63967 0.64098 0.64827 0.64999 0.65250 Alpha virt. eigenvalues -- 0.65533 0.65983 0.66154 0.66531 0.66682 Alpha virt. eigenvalues -- 0.66894 0.67504 0.67604 0.67994 0.68409 Alpha virt. eigenvalues -- 0.68710 0.69099 0.69554 0.69835 0.70378 Alpha virt. eigenvalues -- 0.70930 0.71307 0.71771 0.72332 0.72579 Alpha virt. eigenvalues -- 0.72609 0.73340 0.73715 0.74058 0.74398 Alpha virt. eigenvalues -- 0.74769 0.75322 0.75554 0.75772 0.76103 Alpha virt. eigenvalues -- 0.76436 0.76685 0.76995 0.77070 0.77799 Alpha virt. eigenvalues -- 0.78042 0.78524 0.78650 0.78874 0.79360 Alpha virt. eigenvalues -- 0.79700 0.80323 0.80690 0.80872 0.81196 Alpha virt. eigenvalues -- 0.81351 0.81851 0.82179 0.82467 0.82914 Alpha virt. eigenvalues -- 0.83083 0.83226 0.83563 0.83705 0.84258 Alpha virt. eigenvalues -- 0.84706 0.85032 0.85308 0.85478 0.86022 Alpha virt. eigenvalues -- 0.86066 0.86689 0.86898 0.87097 0.87276 Alpha virt. eigenvalues -- 0.87556 0.87884 0.88661 0.88848 0.89190 Alpha virt. eigenvalues -- 0.89746 0.90255 0.90483 0.90759 0.91352 Alpha virt. eigenvalues -- 0.91623 0.92135 0.92547 0.92753 0.93144 Alpha virt. eigenvalues -- 0.93837 0.94189 0.94588 0.94911 0.95064 Alpha virt. eigenvalues -- 0.95411 0.95678 0.96088 0.96199 0.96693 Alpha virt. eigenvalues -- 0.97154 0.97470 0.97491 0.97904 0.98245 Alpha virt. eigenvalues -- 0.98747 0.99109 0.99447 0.99746 1.00356 Alpha virt. eigenvalues -- 1.00721 1.01325 1.01968 1.02208 1.02496 Alpha virt. eigenvalues -- 1.02880 1.03416 1.04036 1.04103 1.04495 Alpha virt. eigenvalues -- 1.04716 1.05530 1.05935 1.06490 1.06992 Alpha virt. eigenvalues -- 1.07227 1.07782 1.07889 1.09097 1.09209 Alpha virt. eigenvalues -- 1.09241 1.09811 1.09967 1.10557 1.11183 Alpha virt. eigenvalues -- 1.11894 1.12571 1.12873 1.13638 1.14218 Alpha virt. eigenvalues -- 1.14294 1.15158 1.15455 1.16115 1.17246 Alpha virt. eigenvalues -- 1.17799 1.18234 1.18711 1.19028 1.19458 Alpha virt. eigenvalues -- 1.19642 1.19955 1.20645 1.20996 1.21998 Alpha virt. eigenvalues -- 1.22096 1.22739 1.23472 1.23770 1.25144 Alpha virt. eigenvalues -- 1.25494 1.26229 1.26657 1.26720 1.27538 Alpha virt. eigenvalues -- 1.27931 1.28510 1.29256 1.29658 1.30528 Alpha virt. eigenvalues -- 1.30777 1.31196 1.31653 1.32284 1.32793 Alpha virt. eigenvalues -- 1.33155 1.33915 1.34824 1.35144 1.35890 Alpha virt. eigenvalues -- 1.36226 1.36391 1.36772 1.37218 1.37985 Alpha virt. eigenvalues -- 1.38713 1.38816 1.39595 1.39908 1.40162 Alpha virt. eigenvalues -- 1.41470 1.42151 1.42964 1.43665 1.44101 Alpha virt. eigenvalues -- 1.45091 1.45720 1.45873 1.46992 1.47260 Alpha virt. eigenvalues -- 1.47788 1.48781 1.49038 1.49816 1.50739 Alpha virt. eigenvalues -- 1.50899 1.51745 1.51837 1.51990 1.52414 Alpha virt. eigenvalues -- 1.53299 1.53738 1.54406 1.55870 1.56117 Alpha virt. eigenvalues -- 1.56542 1.57374 1.57704 1.58439 1.59482 Alpha virt. eigenvalues -- 1.60186 1.60342 1.60778 1.61508 1.61697 Alpha virt. eigenvalues -- 1.62344 1.62752 1.63199 1.64480 1.64717 Alpha virt. eigenvalues -- 1.65457 1.66110 1.66905 1.67270 1.68342 Alpha virt. eigenvalues -- 1.68745 1.68883 1.70306 1.70839 1.71921 Alpha virt. eigenvalues -- 1.72404 1.74530 1.75201 1.76324 1.77359 Alpha virt. eigenvalues -- 1.78058 1.78908 1.80346 1.80531 1.81503 Alpha virt. eigenvalues -- 1.82274 1.82487 1.83142 1.84404 1.84505 Alpha virt. eigenvalues -- 1.85726 1.86224 1.87366 1.88366 1.88738 Alpha virt. eigenvalues -- 1.89343 1.90451 1.91129 1.93457 1.93947 Alpha virt. eigenvalues -- 1.94850 1.96373 1.97008 1.97523 1.98259 Alpha virt. eigenvalues -- 2.00159 2.00484 2.01276 2.01882 2.04935 Alpha virt. eigenvalues -- 2.05358 2.05857 2.07247 2.08602 2.09610 Alpha virt. eigenvalues -- 2.10323 2.10943 2.12006 2.12897 2.13055 Alpha virt. eigenvalues -- 2.13764 2.14157 2.15707 2.17310 2.17822 Alpha virt. eigenvalues -- 2.18493 2.19375 2.20609 2.21290 2.22956 Alpha virt. eigenvalues -- 2.23544 2.24474 2.25170 2.26565 2.28184 Alpha virt. eigenvalues -- 2.30396 2.30809 2.32306 2.33264 2.35299 Alpha virt. eigenvalues -- 2.35723 2.36779 2.37602 2.38432 2.39374 Alpha virt. eigenvalues -- 2.41271 2.42262 2.43280 2.45360 2.46264 Alpha virt. eigenvalues -- 2.47825 2.49150 2.50048 2.50770 2.51627 Alpha virt. eigenvalues -- 2.52957 2.54123 2.55682 2.56362 2.59079 Alpha virt. eigenvalues -- 2.59605 2.61051 2.61861 2.63118 2.64017 Alpha virt. eigenvalues -- 2.64508 2.64889 2.66003 2.68643 2.71993 Alpha virt. eigenvalues -- 2.73393 2.73915 2.74435 2.75295 2.78402 Alpha virt. eigenvalues -- 2.80152 2.80728 2.84640 2.85982 2.88244 Alpha virt. eigenvalues -- 2.88563 2.89751 2.91605 2.92267 2.92773 Alpha virt. eigenvalues -- 2.93289 2.95034 2.96030 2.97421 2.97969 Alpha virt. eigenvalues -- 2.98757 2.99381 2.99816 3.00989 3.01544 Alpha virt. eigenvalues -- 3.02560 3.03595 3.04079 3.04502 3.05119 Alpha virt. eigenvalues -- 3.06205 3.07084 3.07589 3.08843 3.09458 Alpha virt. eigenvalues -- 3.11737 3.12464 3.14048 3.14918 3.16068 Alpha virt. eigenvalues -- 3.17869 3.18766 3.19314 3.20790 3.21555 Alpha virt. eigenvalues -- 3.22456 3.23428 3.23665 3.23924 3.24360 Alpha virt. eigenvalues -- 3.26463 3.27754 3.28212 3.29962 3.31437 Alpha virt. eigenvalues -- 3.32091 3.32661 3.33841 3.34602 3.35523 Alpha virt. eigenvalues -- 3.36064 3.36473 3.37884 3.38204 3.39793 Alpha virt. eigenvalues -- 3.40446 3.41012 3.41362 3.42625 3.43222 Alpha virt. eigenvalues -- 3.43661 3.44532 3.45194 3.45664 3.46245 Alpha virt. eigenvalues -- 3.47067 3.48046 3.48442 3.49295 3.50053 Alpha virt. eigenvalues -- 3.50246 3.50404 3.50863 3.51272 3.51598 Alpha virt. eigenvalues -- 3.53374 3.53911 3.54412 3.54525 3.54856 Alpha virt. eigenvalues -- 3.55931 3.56555 3.57103 3.57355 3.58076 Alpha virt. eigenvalues -- 3.58664 3.59455 3.59665 3.60850 3.61227 Alpha virt. eigenvalues -- 3.62090 3.63811 3.64237 3.65132 3.66304 Alpha virt. eigenvalues -- 3.66380 3.67575 3.68173 3.68888 3.69237 Alpha virt. eigenvalues -- 3.69319 3.69412 3.69886 3.70263 3.71855 Alpha virt. eigenvalues -- 3.72481 3.72867 3.74209 3.74306 3.74892 Alpha virt. eigenvalues -- 3.75291 3.75625 3.76596 3.77041 3.77721 Alpha virt. eigenvalues -- 3.77891 3.78706 3.79246 3.79563 3.79853 Alpha virt. eigenvalues -- 3.81648 3.83351 3.83664 3.83988 3.84858 Alpha virt. eigenvalues -- 3.85274 3.86083 3.86841 3.87069 3.88152 Alpha virt. eigenvalues -- 3.89089 3.90767 3.91051 3.92266 3.92780 Alpha virt. eigenvalues -- 3.93364 3.94206 3.95296 3.96805 3.97328 Alpha virt. eigenvalues -- 3.97710 3.98627 4.00257 4.00728 4.01777 Alpha virt. eigenvalues -- 4.02203 4.02900 4.04330 4.05592 4.06041 Alpha virt. eigenvalues -- 4.07188 4.07498 4.08553 4.08911 4.10122 Alpha virt. eigenvalues -- 4.10874 4.11666 4.13657 4.14249 4.14723 Alpha virt. eigenvalues -- 4.16417 4.16894 4.17099 4.18501 4.20615 Alpha virt. eigenvalues -- 4.22446 4.23192 4.23700 4.24440 4.26717 Alpha virt. eigenvalues -- 4.28665 4.29568 4.31879 4.34185 4.37055 Alpha virt. eigenvalues -- 4.39174 4.41505 4.47541 4.50357 4.53346 Alpha virt. eigenvalues -- 4.55583 4.59660 4.63449 4.66482 4.70076 Alpha virt. eigenvalues -- 4.72178 4.77776 4.78568 4.84868 4.86545 Alpha virt. eigenvalues -- 4.88599 4.90137 4.93139 4.93285 4.95744 Alpha virt. eigenvalues -- 5.03381 5.08391 5.09390 5.11621 5.11964 Alpha virt. eigenvalues -- 5.13470 5.14462 5.15923 5.17307 5.18187 Alpha virt. eigenvalues -- 5.19045 5.21127 5.21458 5.24443 5.26980 Alpha virt. eigenvalues -- 5.28084 5.29090 5.33364 5.34919 5.39449 Alpha virt. eigenvalues -- 5.39907 5.41865 5.43926 5.49399 5.55744 Alpha virt. eigenvalues -- 5.60682 5.65005 5.66694 5.72946 5.78525 Alpha virt. eigenvalues -- 5.84445 5.89148 6.04850 6.06486 6.47355 Alpha virt. eigenvalues -- 6.54166 6.59136 6.69118 6.87173 6.92251 Alpha virt. eigenvalues -- 7.05552 7.15914 7.21430 7.36755 7.55941 Alpha virt. eigenvalues -- 8.30649 8.35221 8.36456 8.37373 8.39592 Alpha virt. eigenvalues -- 8.42413 8.43734 8.44531 8.44877 8.49200 Alpha virt. eigenvalues -- 8.50983 8.52666 8.53787 8.56103 8.58705 Alpha virt. eigenvalues -- 8.59893 8.60136 8.60727 8.63053 8.64908 Alpha virt. eigenvalues -- 8.65539 8.66151 8.68647 8.72149 8.74471 Alpha virt. eigenvalues -- 8.76435 8.78962 8.81107 8.81657 8.83717 Alpha virt. eigenvalues -- 8.85142 8.85635 8.88336 8.89802 8.91776 Alpha virt. eigenvalues -- 8.93940 8.94061 8.98869 9.03414 9.07802 Alpha virt. eigenvalues -- 9.18570 9.23604 9.25263 9.32587 9.37335 Alpha virt. eigenvalues -- 9.38652 9.59097 9.65138 9.83720 9.85414 Alpha virt. eigenvalues -- 17.48522 17.88664 17.97533 23.80175 23.83999 Alpha virt. eigenvalues -- 23.97813 24.00210 24.07886 24.08379 24.12411 Alpha virt. eigenvalues -- 24.14645 24.15023 24.16744 24.20121 24.21073 Alpha virt. eigenvalues -- 24.22686 24.27328 24.30029 24.30156 24.31533 Alpha virt. eigenvalues -- 24.33298 24.37905 24.40613 24.44736 35.73245 Alpha virt. eigenvalues -- 35.75833 35.85669 35.87600 36.00995 50.25514 Alpha virt. eigenvalues -- 67.00530 67.02723 189.60996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.607753 -0.006150 -0.000208 -0.003069 -0.006595 0.000396 2 F -0.006150 9.278545 0.000116 0.000154 0.000937 0.000019 3 F -0.000208 0.000116 9.225359 -0.003253 0.000493 -0.002974 4 O -0.003069 0.000154 -0.003253 8.413644 0.068077 -0.000504 5 H -0.006595 0.000937 0.000493 0.068077 0.444468 0.001439 6 N 0.000396 0.000019 -0.002974 -0.000504 0.001439 6.954516 7 N 0.001368 0.000199 -0.012703 0.003372 -0.007189 -0.007010 8 N 0.010234 0.000271 -0.005681 0.018937 -0.024010 0.006455 9 N -0.264762 0.000785 0.000619 0.005061 -0.000569 -0.000005 10 N 0.000036 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.000804 -0.000365 -0.004599 0.032022 -0.031946 0.304324 12 C -0.006094 0.000205 0.008007 -0.048223 0.037969 0.212310 13 C -0.151588 0.003945 -0.016047 0.067265 -0.202969 -0.008060 14 C -0.850792 0.005856 0.045407 0.141041 -0.065671 0.025039 15 C -0.409078 -0.017060 0.187136 -0.006692 0.028591 0.025881 16 C -0.093575 -0.101624 0.018678 -0.096670 0.144257 0.008080 17 C -0.109158 0.420478 0.015343 0.056054 0.080226 -0.001976 18 C 0.069665 -0.208251 0.039594 0.005976 0.024975 0.002314 19 C -0.010211 0.000694 -0.242761 -0.004252 -0.024284 -0.011009 20 C 0.297780 -0.032579 0.199495 0.007400 0.014486 -0.004842 21 C 0.266270 -0.010533 -0.160638 0.035295 0.007917 -0.004447 22 C -1.011162 -0.008454 -0.025802 -0.128222 0.057375 -0.002934 23 C -3.327618 0.005833 -0.000107 0.033108 0.005469 -0.000006 24 C 2.934131 -0.000826 -0.001074 0.008383 -0.005595 -0.000337 25 C 0.420737 0.000245 -0.000199 0.000930 0.000056 -0.000006 26 C -0.183726 0.000034 0.000018 0.000626 0.000714 -0.000002 27 C -0.074173 -0.000010 -0.000000 -0.000109 0.000071 -0.000000 28 C -0.012710 0.000012 0.000001 0.000029 0.000020 -0.000000 29 C 0.014854 0.000031 0.000023 -0.000151 -0.000181 0.000000 30 C 0.382585 0.000214 0.000269 -0.002351 -0.000840 0.000002 31 C -0.011938 0.000001 0.000000 0.000002 0.000002 -0.000000 32 H 0.000299 -0.000129 -0.000442 0.004040 -0.008034 -0.026374 33 H 0.000072 0.000002 -0.002379 -0.002443 0.003155 -0.009229 34 H -0.007646 -0.035199 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-0.091985 -0.424652 23 C -1.127113 0.311929 0.007112 -0.096882 0.174654 -1.359323 24 C 1.198368 -0.155450 0.161384 -0.313667 -0.034664 0.277589 25 C 6.847913 0.747682 -0.845747 -0.035910 -1.046454 1.022888 26 C 0.747682 7.070641 -0.219916 0.356184 -0.464896 -0.279609 27 C -0.845747 -0.219916 7.586371 -0.085436 -0.885401 -0.468835 28 C -0.035910 0.356184 -0.085436 8.156764 0.659180 0.032231 29 C -1.046454 -0.464896 -0.885401 0.659180 7.642958 -0.100547 30 C 1.022888 -0.279609 -0.468835 0.032231 -0.100547 6.929795 31 C -1.065713 -0.426898 0.565414 -4.134879 0.144526 -0.332865 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000002 33 H -0.000015 -0.000006 -0.000001 0.000001 0.000003 0.000030 34 H -0.015239 -0.013106 -0.001467 0.000018 0.005190 0.011767 35 H -0.002032 -0.000806 -0.000054 0.000031 0.000796 0.001210 36 H 0.019144 0.000716 -0.000686 0.002609 -0.005751 0.025099 37 H -0.051878 -0.032185 -0.032672 0.003093 0.024891 -0.012593 38 H -0.041153 0.479003 0.001277 0.018434 -0.055331 0.015179 39 H 0.041774 -0.034949 0.368240 -0.028277 0.021823 -0.012087 40 H 0.039935 -0.012290 0.035955 -0.039858 0.348252 -0.026484 41 H -0.097137 -0.004325 -0.021238 0.021533 0.088512 0.405973 42 H -0.000097 0.000867 0.000167 -0.000033 -0.000258 -0.001984 43 H 0.000917 0.000029 0.000029 -0.000026 -0.000136 -0.000347 31 32 33 34 35 36 1 S -0.011938 0.000299 0.000072 -0.007646 -0.001352 0.117754 2 F 0.000001 -0.000129 0.000002 -0.035199 -0.001184 -0.000117 3 F 0.000000 -0.000442 -0.002379 -0.001330 -0.001110 0.029781 4 O 0.000002 0.004040 -0.002443 -0.055319 0.000661 0.001384 5 H 0.000002 -0.008034 0.003155 -0.029174 0.000095 0.010369 6 N -0.000000 -0.026374 -0.009229 0.000122 0.000069 -0.000163 7 N 0.000000 -0.060108 0.001998 -0.000914 0.000296 -0.004639 8 N -0.000000 0.025973 -0.083793 -0.010118 -0.000925 -0.007468 9 N -0.003403 -0.000020 -0.000052 0.006331 0.000512 -0.024874 10 N -0.136815 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C 0.000000 0.418746 -0.025707 0.003026 0.000024 -0.005921 12 C -0.000000 -0.039532 0.423841 0.000883 -0.000278 0.015708 13 C -0.000071 -0.004232 -0.010595 0.090310 -0.003534 -0.076698 14 C -0.000332 0.012854 0.044088 0.430716 0.010557 -0.301441 15 C 0.000822 0.007443 0.007958 0.149519 0.034615 -0.115644 16 C 0.000355 -0.001322 0.007965 0.339021 0.050798 0.082691 17 C 0.000136 -0.003126 0.000676 -0.556165 -0.066484 0.040865 18 C -0.000120 -0.001351 0.005617 -0.131456 0.357841 0.035862 19 C -0.000117 -0.002963 -0.009196 0.122294 -0.011526 0.027766 20 C 0.000121 0.001272 0.000762 -0.007959 -0.125045 -0.020911 21 C 0.000236 0.002448 0.007102 -0.168453 -0.013211 0.331268 22 C -0.008239 -0.000468 0.004358 0.002988 0.000268 0.014415 23 C 0.021983 0.000096 -0.000137 0.018084 0.001697 -0.128699 24 C 0.071449 -0.000012 0.000207 -0.094074 -0.005448 0.082016 25 C -1.065713 0.000003 -0.000015 -0.015239 -0.002032 0.019144 26 C -0.426898 0.000000 -0.000006 -0.013106 -0.000806 0.000716 27 C 0.565414 0.000000 -0.000001 -0.001467 -0.000054 -0.000686 28 C -4.134879 0.000000 0.000001 0.000018 0.000031 0.002609 29 C 0.144526 0.000000 0.000003 0.005190 0.000796 -0.005751 30 C -0.332865 0.000002 0.000030 0.011767 0.001210 0.025099 31 C 12.249817 0.000000 0.000000 0.000015 0.000019 -0.000127 32 H 0.000000 0.647539 0.002408 0.000634 0.000030 -0.000410 33 H 0.000000 0.002408 0.641576 -0.000549 0.000064 0.004835 34 H 0.000015 0.000634 -0.000549 0.927862 0.002691 -0.012616 35 H 0.000019 0.000030 0.000064 0.002691 0.688998 0.000968 36 H -0.000127 -0.000410 0.004835 -0.012616 0.000968 0.897181 37 H 0.004927 -0.000004 0.000001 0.004921 0.000027 -0.002593 38 H 0.003634 0.000000 0.000000 -0.001637 0.000007 0.001156 39 H -0.053955 -0.000000 -0.000000 0.000055 -0.000000 -0.000077 40 H -0.049558 0.000000 -0.000000 -0.000054 0.000023 0.000103 41 H 0.012433 0.000001 -0.000006 0.001186 -0.000450 -0.003585 42 H 0.000007 0.001328 -0.028446 0.005455 -0.000142 -0.043274 43 H -0.000003 0.000089 0.001616 -0.004969 -0.000095 -0.006145 37 38 39 40 41 42 1 S -0.239372 0.025357 -0.000657 -0.000493 0.009250 -0.011258 2 F 0.000071 0.000011 -0.000000 -0.000001 -0.000005 0.000018 3 F 0.000005 -0.000000 -0.000000 -0.000002 0.000113 -0.039746 4 O 0.000411 0.000138 -0.000002 0.000005 -0.000440 0.017700 5 H 0.000780 0.000063 -0.000002 0.000002 -0.000174 -0.012390 6 N 0.000001 -0.000000 0.000000 0.000000 -0.000002 -0.004829 7 N 0.000033 -0.000005 0.000000 -0.000000 0.000031 0.008771 8 N -0.000014 -0.000000 0.000000 0.000000 -0.000001 0.037736 9 N 0.019506 0.001133 -0.000049 0.000807 -0.022641 0.006712 10 N -0.000020 0.000198 -0.003113 -0.002681 -0.000101 -0.000000 11 C -0.000009 -0.000001 0.000000 0.000000 0.000013 0.018805 12 C 0.000019 -0.000000 -0.000000 -0.000000 -0.000032 -0.010230 13 C 0.000831 -0.000874 0.000023 -0.000070 0.004258 0.499336 14 C 0.020184 -0.009475 0.000336 0.000488 0.002591 -0.112799 15 C 0.006196 -0.002795 0.000074 0.000171 -0.007447 -0.066927 16 C -0.002988 0.003965 -0.000151 0.000138 -0.010318 -0.098051 17 C -0.008970 0.003084 -0.000118 0.000303 -0.008053 -0.020630 18 C -0.001331 0.000517 -0.000023 0.000004 -0.000231 0.000006 19 C 0.000877 -0.000281 0.000009 0.000052 -0.003062 0.001977 20 C 0.000924 -0.000847 0.000027 -0.000593 0.016537 0.156619 21 C -0.000256 -0.000079 0.000183 0.001205 -0.009309 -0.024036 22 C 0.097740 -0.056906 0.004518 0.009277 -0.021131 -0.060185 23 C 0.666455 -0.080378 0.011330 0.004236 -0.034189 0.010232 24 C -0.301242 0.049529 -0.000541 0.003094 0.011925 -0.007439 25 C -0.051878 -0.041153 0.041774 0.039935 -0.097137 -0.000097 26 C -0.032185 0.479003 -0.034949 -0.012290 -0.004325 0.000867 27 C -0.032672 0.001277 0.368240 0.035955 -0.021238 0.000167 28 C 0.003093 0.018434 -0.028277 -0.039858 0.021533 -0.000033 29 C 0.024891 -0.055331 0.021823 0.348252 0.088512 -0.000258 30 C -0.012593 0.015179 -0.012087 -0.026484 0.405973 -0.001984 31 C 0.004927 0.003634 -0.053955 -0.049558 0.012433 0.000007 32 H -0.000004 0.000000 -0.000000 0.000000 0.000001 0.001328 33 H 0.000001 0.000000 -0.000000 -0.000000 -0.000006 -0.028446 34 H 0.004921 -0.001637 0.000055 -0.000054 0.001186 0.005455 35 H 0.000027 0.000007 -0.000000 0.000023 -0.000450 -0.000142 36 H -0.002593 0.001156 -0.000077 0.000103 -0.003585 -0.043274 37 H 0.843488 -0.043556 0.002545 -0.000180 -0.001570 0.000094 38 H -0.043556 0.678845 -0.015677 0.001679 -0.003301 -0.000037 39 H 0.002545 -0.015677 0.615450 -0.000726 0.001688 0.000001 40 H -0.000180 0.001679 -0.000726 0.618522 -0.020271 -0.000003 41 H -0.001570 -0.003301 0.001688 -0.020271 0.671864 0.000260 42 H 0.000094 -0.000037 0.000001 -0.000003 0.000260 0.731290 43 H -0.000047 0.000022 -0.000000 0.000000 0.000055 -0.019131 43 1 S 0.004646 2 F -0.000016 3 F -0.002674 4 O 0.017189 5 H -0.003734 6 N 0.002015 7 N -0.003040 8 N -0.055341 9 N -0.004685 10 N 0.000000 11 C 0.004664 12 C -0.028898 13 C 0.391298 14 C -0.074099 15 C -0.072840 16 C 0.005958 17 C 0.007405 18 C 0.001831 19 C -0.028745 20 C 0.005279 21 C 0.085419 22 C 0.045541 23 C -0.002966 24 C 0.004446 25 C 0.000917 26 C 0.000029 27 C 0.000029 28 C -0.000026 29 C -0.000136 30 C -0.000347 31 C -0.000003 32 H 0.000089 33 H 0.001616 34 H -0.004969 35 H -0.000095 36 H -0.006145 37 H -0.000047 38 H 0.000022 39 H -0.000000 40 H 0.000000 41 H 0.000055 42 H -0.019131 43 H 0.615167 Mulliken charges: 1 1 S -0.370607 2 F -0.296174 3 F -0.246732 4 O -0.587204 5 H 0.491351 6 N -0.458272 7 N -0.387746 8 N 0.375812 9 N -0.219280 10 N -0.275130 11 C 0.292385 12 C 0.275117 13 C 0.177117 14 C 0.064714 15 C 0.843437 16 C -0.149328 17 C -0.213092 18 C 0.317534 19 C -0.334957 20 C -0.108301 21 C -0.383259 22 C 0.694844 23 C 0.515426 24 C -0.401120 25 C 0.667460 26 C -0.235268 27 C -0.340438 28 C 1.044141 29 C -0.478032 30 C -0.020527 31 C -0.850864 32 H 0.023323 33 H 0.014217 34 H 0.024357 35 H 0.081380 36 H 0.020150 37 H 0.033459 38 H 0.029102 39 H 0.082329 40 H 0.089014 41 H 0.020797 42 H 0.064542 43 H 0.114321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.370607 2 F -0.296174 3 F -0.246732 4 O -0.095853 6 N -0.458272 7 N -0.387746 8 N 0.375812 9 N -0.219280 10 N -0.275130 11 C 0.315708 12 C 0.289334 13 C 0.355980 14 C 0.064714 15 C 0.843437 16 C -0.124971 17 C -0.213092 18 C 0.398914 19 C -0.334957 20 C -0.108301 21 C -0.363109 22 C 0.694844 23 C 0.548886 24 C -0.401120 25 C 0.667460 26 C -0.206165 27 C -0.258110 28 C 1.044141 29 C -0.389019 30 C 0.000270 31 C -0.850864 Electronic spatial extent (au): = 100053.5301 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9194 Y= -7.0738 Z= -2.4318 Tot= 8.4448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.5490 YY= -286.7120 ZZ= -301.1513 XY= 26.0343 XZ= 40.2715 YZ= -81.7739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 90.9218 YY= -38.2413 ZZ= -52.6805 XY= 26.0343 XZ= 40.2715 YZ= -81.7739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -938.1855 YYY= -5367.4127 ZZZ= -6462.7174 XYY= -216.7907 XXY= -1191.7735 XXZ= -1080.3690 XZZ= -44.7185 YZZ= -3118.0708 YYZ= -2328.0829 XYZ= 339.6193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7314.0450 YYYY= -78634.0992 ZZZZ= -120577.1097 XXXY= -6690.9875 XXXZ= -3686.1187 YYYX= -7479.9267 YYYZ= -40667.8585 ZZZX= -1187.3507 ZZZY= -61462.7269 XXYY= -10820.9664 XXZZ= -12389.1726 YYZZ= -41790.9623 XXYZ= -8254.2765 YYXZ= 1160.2077 ZZXY= 424.5200 N-N= 2.863885645694D+03 E-N=-9.840590421923D+03 KE= 1.748914208183D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 1H13F2N5O1S1\JACOL\29-Jun-2023\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_wB97XD_dm so_UV\\0,1\S,0,1.728618,5.240395,7.314392\F,0,-1.080636,8.017068,3.886 982\F,0,3.943601,9.708301,4.068819\O,0,3.113802,5.63246,4.849647\H,0,3 .281606,5.41836,3.910217\N,0,5.204505,7.488163,0.927164\N,0,4.348025,6 .049862,2.433587\N,0,4.956674,7.084295,3.061657\N,0,2.067637,7.504428, 8.474066\N,0,-0.542187,9.411715,15.373\C,0,4.520765,6.341025,1.156789\ C,0,5.456267,7.929061,2.149076\C,0,4.961087,7.153297,4.512951\C,0,3.56 3057,6.915947,5.054271\C,0,2.450662,8.030458,4.956277\C,0,1.092897,7.5 59618,4.61821\C,0,0.153867,8.435522,4.211344\C,0,0.396592,9.854038,4.3 52577\C,0,1.686357,10.264963,4.332894\C,0,2.694064,9.394443,4.473611\C ,0,3.120406,7.53727,6.307377\C,0,2.339108,6.871205,7.369668\C,0,1.0680 5,5.464923,8.880161\C,0,1.346601,6.719942,9.346405\C,0,0.942619,7.2817 67,10.650066\C,0,0.409599,6.470481,11.659743\C,0,0.023987,7.01312,12.8 74826\C,0,0.173791,8.386756,13.098858\C,0,0.711829,9.20716,12.101284\C ,0,1.091829,8.653216,10.888928\C,0,-0.222077,8.953561,14.356566\H,0,4. 140568,5.702643,0.37267\H,0,5.982652,8.833442,2.414486\H,0,0.856275,6. 508215,4.715135\H,0,-0.442609,10.492104,4.624799\H,0,3.766587,8.309366 ,6.712132\H,0,0.51022,4.672847,9.357711\H,0,0.30191,5.402397,11.507394 \H,0,-0.386413,6.377731,13.651184\H,0,0.828511,10.270488,12.276986\H,0 ,1.508853,9.282357,10.111866\H,0,5.361588,8.118931,4.80735\H,0,5.60385 8,6.362659,4.907872\\Version=ES64L-G16RevA.03\HF=-1754.7097408\RMSD=7. 881e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 21 hours 23 minutes 0.0 seconds. Elapsed time: 0 days 5 hours 21 minutes 4.1 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 00:46:54 2023.