Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_dmso_NMR.com Output=isavuconazole_2113413_wB97XD_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2661.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= 2663. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------- # wB97XD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=dmso) ------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=21,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------- isavuconazole_2113413_wB97XD_dmso_NMR ------------------------------------- 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: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 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 2 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= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 = 0.00993 SCF Done: E(RwB97XD) = -1754.31476048 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.48D-12 3.33D-08 XBig12= 6.07D+02 4.44D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 9.44D+00 9.72D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 1.58D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 4.69D-03 4.34D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.95D-04 4.12D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 3.47D-06 4.04D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 6.83D-08 5.85D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 1.16D-09 9.49D-06. 3 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 2.17D-11 1.26D-06. 1 vectors produced by pass 9 Test12= 1.48D-12 3.33D-08 XBig12= 3.41D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 262.5592 Anisotropy = 159.6325 XX= 331.4278 YX= -10.1871 ZX= 45.6482 XY= 24.6811 YY= 281.2475 ZY= -128.6944 XZ= 47.6253 YZ= -106.0707 ZZ= 175.0022 Eigenvalues: 91.4875 327.2092 368.9808 2 F Isotropic = 317.1749 Anisotropy = 132.0085 XX= 319.2009 YX= 25.1751 ZX= -29.1630 XY= 17.0242 YY= 236.5157 ZY= 18.1690 XZ= -26.2362 YZ= 12.5565 ZZ= 395.8079 Eigenvalues: 228.6040 317.7401 405.1805 3 F Isotropic = 248.0613 Anisotropy = 165.3613 XX= 204.2803 YX= 63.5720 ZX= 17.9986 XY= 17.7729 YY= 231.8967 ZY= 36.7008 XZ= -28.5683 YZ= 118.3588 ZZ= 308.0071 Eigenvalues: 154.6780 231.2038 358.3022 4 O Isotropic = 260.5072 Anisotropy = 33.3969 XX= 281.0896 YX= 0.2204 ZX= 2.6038 XY= -5.7009 YY= 265.2164 ZY= -14.9564 XZ= 8.1341 YZ= -7.4652 ZZ= 235.2156 Eigenvalues: 231.1275 267.6223 282.7718 5 H Isotropic = 24.1296 Anisotropy = 22.2561 XX= 15.4079 YX= 4.5345 ZX= -6.9013 XY= 2.9032 YY= 21.5846 ZY= 6.5868 XZ= -6.6596 YZ= 5.9841 ZZ= 35.3962 Eigenvalues: 10.4707 22.9510 38.9670 6 N Isotropic = 15.3194 Anisotropy = 340.1473 XX= 146.1304 YX= -161.0913 ZX= -19.6202 XY= -160.7826 YY= -27.9729 ZY= -18.5545 XZ= -23.9739 YZ= -41.9533 ZZ= -72.1994 Eigenvalues: -143.3069 -52.8192 242.0842 7 N Isotropic = -10.3735 Anisotropy = 283.1385 XX= 101.3685 YX= -125.8823 ZX= -22.5981 XY= -136.7736 YY= -46.3602 ZY= -67.3376 XZ= -27.3411 YZ= -46.5963 ZZ= -86.1290 Eigenvalues: -169.1998 -40.3063 178.3855 8 N Isotropic = 48.9987 Anisotropy = 137.9252 XX= 121.5861 YX= -34.7101 ZX= -11.7660 XY= -36.0680 YY= 76.2687 ZY= -27.4200 XZ= -13.5251 YZ= -19.0546 ZZ= -50.8587 Eigenvalues: -57.0029 63.0501 140.9489 9 N Isotropic = -54.6732 Anisotropy = 405.7600 XX= 86.0226 YX= -105.5259 ZX= 188.7898 XY= -94.0305 YY= -49.0977 ZY= -20.5157 XZ= 198.2814 YZ= 7.3033 ZZ= -200.9445 Eigenvalues: -304.7561 -75.0970 215.8335 10 N Isotropic = 5.3230 Anisotropy = 372.8806 XX= -101.6320 YX= -34.1333 ZX= -96.0978 XY= -34.8247 YY= -49.4967 ZY= 125.6206 XZ= -96.2305 YZ= 125.8735 ZZ= 167.0978 Eigenvalues: -133.4566 -104.4844 253.9101 11 C Isotropic = 48.8433 Anisotropy = 112.6576 XX= 93.3909 YX= -50.7549 ZX= -18.4390 XY= -53.9640 YY= 34.1718 ZY= -30.3395 XZ= -19.9045 YZ= -30.6471 ZZ= 18.9672 Eigenvalues: -25.5127 48.0942 123.9483 12 C Isotropic = 54.7139 Anisotropy = 109.2108 XX= 93.7181 YX= -57.7605 ZX= 0.4385 XY= -61.4851 YY= 22.1641 ZY= 3.3922 XZ= -4.9741 YZ= -3.5893 ZZ= 48.2594 Eigenvalues: -11.6163 48.2368 127.5211 13 C Isotropic = 142.2959 Anisotropy = 25.6545 XX= 143.3282 YX= -3.8505 ZX= -9.3089 XY= 1.0472 YY= 130.5684 ZY= 4.8550 XZ= -10.5028 YZ= -0.6953 ZZ= 152.9912 Eigenvalues: 130.3494 137.1395 159.3989 14 C Isotropic = 116.3249 Anisotropy = 38.1446 XX= 121.0959 YX= 19.9309 ZX= 7.3676 XY= 11.5611 YY= 129.2790 ZY= -8.9388 XZ= 15.8690 YZ= -0.4382 ZZ= 98.5998 Eigenvalues: 90.4847 116.7353 141.7546 15 C Isotropic = 152.0211 Anisotropy = 63.2950 XX= 146.8865 YX= 32.7056 ZX= -14.6980 XY= 28.6453 YY= 164.1240 ZY= 26.4534 XZ= 26.7629 YZ= 10.1914 ZZ= 145.0527 Eigenvalues: 121.5223 140.3232 194.2177 16 C Isotropic = 74.4191 Anisotropy = 151.9612 XX= 41.1798 YX= -39.8654 ZX= -38.1490 XY= -32.0273 YY= 18.8617 ZY= 20.0598 XZ= -30.1332 YZ= 9.3033 ZZ= 163.2159 Eigenvalues: -8.0791 55.6099 175.7266 17 C Isotropic = 37.4551 Anisotropy = 85.7990 XX= -0.3049 YX= -56.2288 ZX= -19.6044 XY= -55.7827 YY= 21.9505 ZY= -11.1199 XZ= 9.8451 YZ= -18.8151 ZZ= 90.7196 Eigenvalues: -47.5566 65.2674 94.6544 18 C Isotropic = 55.6080 Anisotropy = 149.1646 XX= 43.2526 YX= 12.3493 ZX= 3.2183 XY= 20.8516 YY= -9.9606 ZY= -50.6519 XZ= 13.3601 YZ= -68.3937 ZZ= 133.5320 Eigenvalues: -35.7378 47.5108 155.0511 19 C Isotropic = 19.8228 Anisotropy = 147.2587 XX= -71.0160 YX= 16.5974 ZX= 67.6679 XY= 1.4841 YY= 13.2464 ZY= -24.8757 XZ= -89.9274 YZ= 19.4199 ZZ= 117.2380 Eigenvalues: -72.5879 14.0609 117.9953 20 C Isotropic = 28.8624 Anisotropy = 94.6008 XX= 2.9427 YX= -51.0871 ZX= 5.0959 XY= -43.3526 YY= 27.6870 ZY= 35.3728 XZ= 64.6376 YZ= 60.7664 ZZ= 55.9575 Eigenvalues: -61.6345 56.2921 91.9296 21 C Isotropic = 145.9144 Anisotropy = 18.8739 XX= 156.2173 YX= 3.7406 ZX= -11.4424 XY= 0.4846 YY= 146.2219 ZY= -14.4642 XZ= 3.3942 YZ= -3.8451 ZZ= 135.3038 Eigenvalues: 129.8692 149.3770 158.4970 22 C Isotropic = 33.2564 Anisotropy = 117.3591 XX= 69.1401 YX= -50.3857 ZX= 44.1718 XY= -32.2282 YY= 21.5508 ZY= -9.0202 XZ= 60.5183 YZ= 24.5485 ZZ= 9.0785 Eigenvalues: -36.1966 24.4701 111.4959 23 C Isotropic = 75.1317 Anisotropy = 121.8926 XX= 108.5916 YX= -56.7617 ZX= 49.8334 XY= -52.4351 YY= 53.5737 ZY= 20.9579 XZ= 47.0728 YZ= 5.2942 ZZ= 63.2299 Eigenvalues: -3.0673 72.0690 156.3935 24 C Isotropic = 50.0868 Anisotropy = 94.5606 XX= 75.5816 YX= -27.1771 ZX= 53.3554 XY= -30.5354 YY= 56.6502 ZY= 15.1697 XZ= 42.3745 YZ= -9.9721 ZZ= 18.0286 Eigenvalues: -13.2188 50.3520 113.1272 25 C Isotropic = 60.6922 Anisotropy = 175.9105 XX= 152.0331 YX= -8.4109 ZX= 61.9969 XY= -15.0774 YY= 26.8757 ZY= -31.9327 XZ= 63.4330 YZ= -27.3982 ZZ= 3.1677 Eigenvalues: -30.1033 34.2139 177.9659 26 C Isotropic = 74.0827 Anisotropy = 164.8475 XX= 166.9114 YX= -23.8834 ZX= 33.3040 XY= -26.3964 YY= -14.2066 ZY= -12.3748 XZ= 43.0729 YZ= -11.8729 ZZ= 69.5434 Eigenvalues: -18.2230 56.4901 183.9811 27 C Isotropic = 65.5118 Anisotropy = 176.4892 XX= 151.0137 YX= -39.3138 ZX= 65.2770 XY= -34.9799 YY= 21.8019 ZY= 19.8940 XZ= 67.8158 YZ= 32.3510 ZZ= 23.7197 Eigenvalues: -33.2146 46.5787 183.1712 28 C Isotropic = 87.0636 Anisotropy = 131.3423 XX= 153.6534 YX= -2.9177 ZX= 51.8979 XY= -2.2004 YY= 77.3837 ZY= -37.3974 XZ= 50.3631 YZ= -37.7688 ZZ= 30.1538 Eigenvalues: -3.2618 89.8275 174.6252 29 C Isotropic = 65.2099 Anisotropy = 176.9236 XX= 160.9615 YX= -25.9029 ZX= 44.7736 XY= -31.0903 YY= -27.5700 ZY= -13.7928 XZ= 43.1256 YZ= -27.0404 ZZ= 62.2381 Eigenvalues: -34.0031 46.4737 183.1590 30 C Isotropic = 72.4411 Anisotropy = 170.0293 XX= 156.2618 YX= -32.1134 ZX= 60.8376 XY= -36.6708 YY= 23.6037 ZY= 21.3320 XZ= 62.1234 YZ= 22.1653 ZZ= 37.4578 Eigenvalues: -17.6484 49.1777 185.7940 31 C Isotropic = 81.8856 Anisotropy = 313.4809 XX= -4.1047 YX= -31.0695 ZX= -78.9246 XY= -31.2614 YY= 31.8498 ZY= 106.8265 XZ= -78.8414 YZ= 106.8419 ZZ= 217.9116 Eigenvalues: -29.7566 -15.4594 290.8728 32 H Isotropic = 23.6162 Anisotropy = 4.5218 XX= 21.2481 YX= 1.4518 ZX= -0.3675 XY= 1.3964 YY= 23.0849 ZY= 0.4389 XZ= -0.9459 YZ= 0.5742 ZZ= 26.5157 Eigenvalues: 20.3629 23.8551 26.6308 33 H Isotropic = 23.4022 Anisotropy = 6.5108 XX= 22.4570 YX= 2.0462 ZX= -2.9132 XY= 1.9787 YY= 22.8770 ZY= -2.0348 XZ= -2.7161 YZ= -0.5640 ZZ= 24.8725 Eigenvalues: 20.1382 22.3256 27.7427 34 H Isotropic = 24.9465 Anisotropy = 8.6891 XX= 28.5286 YX= -0.8549 ZX= 3.1889 XY= -0.6881 YY= 21.6943 ZY= -1.1645 XZ= 3.6398 YZ= -1.9112 ZZ= 24.6166 Eigenvalues: 20.9501 23.1502 30.7392 35 H Isotropic = 24.5233 Anisotropy = 2.8703 XX= 24.6256 YX= -1.6724 ZX= 0.7432 XY= 1.5519 YY= 26.1155 ZY= -0.6332 XZ= -2.1187 YZ= -1.4803 ZZ= 22.8290 Eigenvalues: 22.3194 24.8137 26.4369 36 H Isotropic = 27.6916 Anisotropy = 9.7782 XX= 25.7218 YX= 6.1764 ZX= 1.0938 XY= 4.7160 YY= 26.9595 ZY= 4.2537 XZ= 0.9344 YZ= 1.8972 ZZ= 30.3936 Eigenvalues: 20.6725 28.1919 34.2104 37 H Isotropic = 23.6864 Anisotropy = 6.9730 XX= 20.0998 YX= 1.6316 ZX= -2.6866 XY= 1.5474 YY= 23.6140 ZY= 0.1648 XZ= -2.9828 YZ= 1.4259 ZZ= 27.3453 Eigenvalues: 18.5132 24.2108 28.3350 38 H Isotropic = 23.5046 Anisotropy = 9.2163 XX= 18.9944 YX= 0.6664 ZX= -2.8330 XY= 1.2043 YY= 22.9676 ZY= 0.5814 XZ= -3.9940 YZ= 0.3122 ZZ= 28.5519 Eigenvalues: 17.7002 23.1649 29.6488 39 H Isotropic = 23.6517 Anisotropy = 6.1343 XX= 20.2547 YX= 0.3067 ZX= -1.6389 XY= 0.5152 YY= 26.2056 ZY= 1.9258 XZ= -1.4624 YZ= 2.4521 ZZ= 24.4948 Eigenvalues: 19.5556 23.6583 27.7412 40 H Isotropic = 23.6732 Anisotropy = 6.8430 XX= 20.8306 YX= 1.0751 ZX= -2.8732 XY= 0.7671 YY= 23.2153 ZY= -0.0589 XZ= -2.9503 YZ= -0.7293 ZZ= 26.9736 Eigenvalues: 19.5309 23.2534 28.2352 41 H Isotropic = 23.1250 Anisotropy = 9.4765 XX= 18.1667 YX= -0.1078 ZX= -3.8620 XY= 0.3983 YY= 25.0941 ZY= 3.6804 XZ= -3.0698 YZ= 2.6817 ZZ= 26.1141 Eigenvalues: 16.6620 23.2702 29.4426 42 H Isotropic = 26.9106 Anisotropy = 6.1116 XX= 27.2146 YX= 2.6911 ZX= -1.0945 XY= 4.0353 YY= 27.9845 ZY= 0.0588 XZ= -0.1308 YZ= 1.1505 ZZ= 25.5327 Eigenvalues: 23.7902 25.9566 30.9850 43 H Isotropic = 26.8940 Anisotropy = 6.9880 XX= 29.1166 YX= -3.5138 ZX= 1.8999 XY= -1.8183 YY= 24.4757 ZY= -2.4647 XZ= 1.0990 YZ= -1.9276 ZZ= 27.0897 Eigenvalues: 22.7439 26.3854 31.5526 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09405 -24.85558 -24.84469 -19.30577 -14.56129 Alpha occ. eigenvalues -- -14.49911 -14.46905 -14.46489 -14.45868 -10.41608 Alpha occ. eigenvalues -- -10.41034 -10.39755 -10.39039 -10.38099 -10.37051 Alpha occ. eigenvalues -- -10.36288 -10.36274 -10.36096 -10.35542 -10.35322 Alpha occ. eigenvalues -- -10.35321 -10.34298 -10.33962 -10.33853 -10.33074 Alpha occ. eigenvalues -- -10.33000 -10.32839 -10.32259 -10.31880 -10.28758 Alpha occ. eigenvalues -- -8.11273 -6.06191 -6.05808 -6.05507 -1.34184 Alpha occ. eigenvalues -- -1.33355 -1.20693 -1.17605 -1.08840 -1.02523 Alpha occ. eigenvalues -- -1.01966 -1.01048 -0.98455 -0.96342 -0.95064 Alpha occ. eigenvalues -- -0.91492 -0.90936 -0.86916 -0.86475 -0.85830 Alpha occ. eigenvalues -- -0.85153 -0.82029 -0.76114 -0.74592 -0.73970 Alpha occ. eigenvalues -- -0.72348 -0.72118 -0.71729 -0.70560 -0.67760 Alpha occ. eigenvalues -- -0.66420 -0.65577 -0.65312 -0.64354 -0.63045 Alpha occ. eigenvalues -- -0.62822 -0.61163 -0.60416 -0.58644 -0.58249 Alpha occ. eigenvalues -- -0.57455 -0.56679 -0.56073 -0.55629 -0.55272 Alpha occ. eigenvalues -- -0.54202 -0.53505 -0.53226 -0.52604 -0.52512 Alpha occ. eigenvalues -- -0.52264 -0.51035 -0.50524 -0.49851 -0.49577 Alpha occ. eigenvalues -- -0.49047 -0.47698 -0.46869 -0.46708 -0.46372 Alpha occ. eigenvalues -- -0.45618 -0.45312 -0.44436 -0.44267 -0.42348 Alpha occ. eigenvalues -- -0.41666 -0.41133 -0.38703 -0.38182 -0.38052 Alpha occ. eigenvalues -- -0.37550 -0.36862 -0.36292 -0.35403 -0.34998 Alpha occ. eigenvalues -- -0.32865 -0.30861 -0.28988 Alpha virt. eigenvalues -- -0.03684 -0.00181 0.03414 0.05234 0.06544 Alpha virt. eigenvalues -- 0.08142 0.09681 0.10458 0.10821 0.11539 Alpha virt. eigenvalues -- 0.13538 0.15238 0.16639 0.17491 0.18081 Alpha virt. eigenvalues -- 0.18490 0.19562 0.20380 0.20909 0.21521 Alpha virt. eigenvalues -- 0.21981 0.22772 0.23188 0.24117 0.24222 Alpha virt. eigenvalues -- 0.24517 0.25265 0.25929 0.26249 0.27225 Alpha virt. eigenvalues -- 0.27529 0.27974 0.28340 0.29028 0.31096 Alpha virt. eigenvalues -- 0.31233 0.32184 0.32432 0.32799 0.33309 Alpha virt. eigenvalues -- 0.34930 0.35483 0.37217 0.37684 0.38193 Alpha virt. eigenvalues -- 0.40090 0.40528 0.40830 0.42421 0.43279 Alpha virt. eigenvalues -- 0.43481 0.44780 0.45946 0.47209 0.47702 Alpha virt. eigenvalues -- 0.48311 0.50003 0.51202 0.52953 0.54143 Alpha virt. eigenvalues -- 0.55043 0.56111 0.57389 0.57684 0.57803 Alpha virt. eigenvalues -- 0.58756 0.59306 0.59677 0.60401 0.61075 Alpha virt. eigenvalues -- 0.61781 0.61973 0.62167 0.62853 0.62973 Alpha virt. eigenvalues -- 0.63522 0.63786 0.64117 0.65062 0.65527 Alpha virt. eigenvalues -- 0.66140 0.66365 0.66814 0.67290 0.67513 Alpha virt. eigenvalues -- 0.68127 0.68426 0.68559 0.69946 0.70500 Alpha virt. eigenvalues -- 0.71097 0.71254 0.72591 0.72986 0.73049 Alpha virt. eigenvalues -- 0.73465 0.73823 0.74431 0.74769 0.75774 Alpha virt. eigenvalues -- 0.76015 0.76975 0.77621 0.78628 0.79274 Alpha virt. eigenvalues -- 0.80160 0.80371 0.82000 0.82343 0.83870 Alpha virt. eigenvalues -- 0.84236 0.84687 0.85767 0.86326 0.86673 Alpha virt. eigenvalues -- 0.86812 0.87599 0.87777 0.88009 0.89493 Alpha virt. eigenvalues -- 0.90303 0.90929 0.91107 0.91348 0.92140 Alpha virt. eigenvalues -- 0.92516 0.92855 0.93291 0.94057 0.94261 Alpha virt. eigenvalues -- 0.94719 0.95062 0.95821 0.96497 0.97258 Alpha virt. eigenvalues -- 0.97672 0.98728 0.99616 1.00068 1.00848 Alpha virt. eigenvalues -- 1.01134 1.02174 1.02951 1.04035 1.05048 Alpha virt. eigenvalues -- 1.06394 1.07029 1.07864 1.08264 1.08997 Alpha virt. eigenvalues -- 1.10043 1.11148 1.11531 1.12075 1.13072 Alpha virt. eigenvalues -- 1.15771 1.18198 1.18909 1.19092 1.19427 Alpha virt. eigenvalues -- 1.21606 1.22818 1.23284 1.25082 1.26234 Alpha virt. eigenvalues -- 1.27594 1.27873 1.28539 1.29248 1.30366 Alpha virt. eigenvalues -- 1.31207 1.31698 1.33421 1.33572 1.35587 Alpha virt. eigenvalues -- 1.36894 1.37759 1.39096 1.39639 1.40157 Alpha virt. eigenvalues -- 1.41643 1.42468 1.42647 1.43313 1.44324 Alpha virt. eigenvalues -- 1.44967 1.45329 1.45941 1.46035 1.47710 Alpha virt. eigenvalues -- 1.48279 1.49333 1.49671 1.50454 1.50913 Alpha virt. eigenvalues -- 1.51381 1.53304 1.53568 1.55171 1.56477 Alpha virt. eigenvalues -- 1.57176 1.57657 1.59394 1.59621 1.59928 Alpha virt. eigenvalues -- 1.60108 1.60885 1.61251 1.62269 1.64559 Alpha virt. eigenvalues -- 1.66320 1.69325 1.71053 1.73147 1.73532 Alpha virt. eigenvalues -- 1.73949 1.75046 1.76679 1.79525 1.80268 Alpha virt. eigenvalues -- 1.80706 1.81850 1.83308 1.83571 1.85183 Alpha virt. eigenvalues -- 1.85707 1.86894 1.88010 1.88506 1.88874 Alpha virt. eigenvalues -- 1.89246 1.90213 1.91124 1.91366 1.93454 Alpha virt. eigenvalues -- 1.94715 1.95295 1.95939 1.96470 1.97927 Alpha virt. eigenvalues -- 1.98236 1.99784 1.99847 2.00750 2.01075 Alpha virt. eigenvalues -- 2.01831 2.02317 2.02670 2.03839 2.04809 Alpha virt. eigenvalues -- 2.05077 2.05472 2.06088 2.06944 2.08012 Alpha virt. eigenvalues -- 2.08468 2.09031 2.09802 2.10549 2.11670 Alpha virt. eigenvalues -- 2.12555 2.14361 2.14781 2.15417 2.16679 Alpha virt. eigenvalues -- 2.18089 2.18864 2.19485 2.20206 2.20597 Alpha virt. eigenvalues -- 2.22116 2.23296 2.24074 2.25958 2.26420 Alpha virt. eigenvalues -- 2.28035 2.28244 2.29608 2.30894 2.32323 Alpha virt. eigenvalues -- 2.33729 2.34730 2.35642 2.36235 2.36559 Alpha virt. eigenvalues -- 2.37046 2.38243 2.38647 2.39016 2.40814 Alpha virt. eigenvalues -- 2.41902 2.44052 2.44254 2.45444 2.46606 Alpha virt. eigenvalues -- 2.47202 2.47844 2.48646 2.49206 2.49763 Alpha virt. eigenvalues -- 2.50801 2.52426 2.53292 2.53758 2.55359 Alpha virt. eigenvalues -- 2.55832 2.56565 2.57148 2.57822 2.58064 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37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000184 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004068 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004185 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 -0.000000 0.000000 0.000051 42 H 0.000000 0.000004 0.000995 -0.000011 0.000000 0.001318 43 H -0.000000 -0.000001 -0.000006 -0.000007 -0.000000 0.000487 37 38 39 40 41 42 1 S -0.026132 -0.000003 -0.000000 -0.000000 0.000097 -0.000011 2 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.009128 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002604 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000051 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000197 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003225 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033633 9 N 0.003840 0.000023 0.000001 -0.000004 0.015667 -0.000004 10 N 0.000000 -0.000000 0.000516 0.000508 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000212 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002042 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385267 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026877 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000396 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000188 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000107 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000510 21 C -0.000058 0.000000 0.000000 -0.000000 -0.000024 0.000833 22 C 0.001949 -0.000002 -0.000000 0.000000 -0.000284 0.000258 23 C 0.364515 0.004319 0.000003 0.000001 0.000569 -0.000000 24 C -0.004971 -0.009054 -0.000150 -0.000143 -0.009505 0.000000 25 C -0.004952 -0.033333 0.002209 0.002414 -0.038998 0.000000 26 C 0.002345 0.376792 -0.025001 0.000438 0.003948 -0.000000 27 C 0.000090 -0.029371 0.381632 0.003387 0.000431 -0.000000 28 C 0.000000 0.003025 -0.037857 -0.038585 0.003213 0.000000 29 C 0.000002 0.000479 0.003323 0.382199 -0.031819 -0.000000 30 C -0.000188 0.004024 0.000495 -0.025268 0.380236 -0.000000 31 C 0.000000 -0.000184 -0.004068 -0.004185 -0.000172 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000995 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000051 0.001318 37 H 0.456457 0.001799 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001799 0.526785 -0.003655 0.000013 -0.000116 0.000000 39 H -0.000001 -0.003655 0.507031 -0.000114 0.000013 0.000000 40 H 0.000000 0.000013 -0.000114 0.508532 -0.003694 0.000000 41 H -0.000008 -0.000116 0.000013 -0.003694 0.517123 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485518 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017961 43 1 S 0.000054 2 F -0.000000 3 F 0.000285 4 O 0.000059 5 H 0.000121 6 N -0.000134 7 N 0.000246 8 N -0.040482 9 N -0.000002 10 N 0.000000 11 C 0.000106 12 C 0.000902 13 C 0.389135 14 C -0.041194 15 C 0.004933 16 C -0.000070 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000082 21 C -0.003594 22 C -0.000048 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000006 34 H -0.000007 35 H -0.000000 36 H 0.000487 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017961 43 H 0.501223 Mulliken charges: 1 1 S 0.327376 2 F -0.301829 3 F -0.288160 4 O -0.569615 5 H 0.367006 6 N -0.516947 7 N -0.334769 8 N -0.262788 9 N -0.491099 10 N -0.518661 11 C 0.210250 12 C 0.272244 13 C -0.112381 14 C 0.318867 15 C -0.145332 16 C -0.142921 17 C 0.336875 18 C -0.178982 19 C -0.176123 20 C 0.350440 21 C -0.162772 22 C 0.092479 23 C -0.389275 24 C 0.254625 25 C 0.069946 26 C -0.160152 27 C -0.121186 28 C 0.043192 29 C -0.116350 30 C -0.150284 31 C 0.267833 32 H 0.181711 33 H 0.206194 34 H 0.178173 35 H 0.172148 36 H 0.214779 37 H 0.205314 38 H 0.158460 39 H 0.175625 40 H 0.174502 41 H 0.163272 42 H 0.192452 43 H 0.205863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327376 2 F -0.301829 3 F -0.288160 4 O -0.202609 6 N -0.516947 7 N -0.334769 8 N -0.262788 9 N -0.491099 10 N -0.518661 11 C 0.391961 12 C 0.478438 13 C 0.285934 14 C 0.318867 15 C -0.145332 16 C 0.035252 17 C 0.336875 18 C -0.006835 19 C -0.176123 20 C 0.350440 21 C 0.052007 22 C 0.092479 23 C -0.183961 24 C 0.254625 25 C 0.069946 26 C -0.001691 27 C 0.054439 28 C 0.043192 29 C 0.058152 30 C 0.012987 31 C 0.267833 Electronic spatial extent (au): = 100028.3693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8655 Y= -6.0053 Z= -2.6693 Tot= 7.6244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.5246 YY= -265.2151 ZZ= -292.8306 XY= 27.8009 XZ= 37.6246 YZ= -76.6606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 83.6655 YY= -28.0250 ZZ= -55.6405 XY= 27.8009 XZ= 37.6246 YZ= -76.6606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -921.5190 YYY= -5042.2897 ZZZ= -6229.0665 XYY= -173.2844 XXY= -1153.7245 XXZ= -1061.1906 XZZ= -63.3533 YZZ= -2984.9866 YYZ= -2207.2859 XYZ= 327.1281 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7164.8086 YYYY= -74210.6436 ZZZZ= -115760.8377 XXXY= -6546.9790 XXXZ= -3676.6597 YYYX= -6785.1790 YYYZ= -38778.1677 ZZZX= -1408.2725 ZZZY= -58793.2482 XXYY= -10412.6295 XXZZ= -12123.6112 YYZZ= -39959.4877 XXYZ= -8067.5599 YYXZ= 1169.3566 ZZXY= 300.8344 N-N= 2.863885645694D+03 E-N=-9.833645099667D+03 KE= 1.741405057402D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\30-Jun-2023\0\\# wB97XD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_wB97XD_dmso_NMR\\0,1\S,0,1.72861 8,5.240395,7.314392\F,0,-1.080636,8.017068,3.886982\F,0,3.943601,9.708 301,4.068819\O,0,3.113802,5.63246,4.849647\H,0,3.281606,5.41836,3.9102 17\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,0,3.563057,6.915947,5.054271 \C,0,2.450662,8.030458,4.956277\C,0,1.092897,7.559618,4.61821\C,0,0.15 3867,8.435522,4.211344\C,0,0.396592,9.854038,4.352577\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,0,1.06805,5.464923,8.880161\C, 0,1.346601,6.719942,9.346405\C,0,0.942619,7.281767,10.650066\C,0,0.409 599,6.470481,11.659743\C,0,0.023987,7.01312,12.874826\C,0,0.173791,8.3 86756,13.098858\C,0,0.711829,9.20716,12.101284\C,0,1.091829,8.653216,1 0.888928\C,0,-0.222077,8.953561,14.356566\H,0,4.140568,5.702643,0.3726 7\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,-0.386413,6.37773 1,13.651184\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,0,5.603858,6.362659,4.907872\\V ersion=ES64L-G16RevA.03\HF=-1754.3147605\RMSD=7.056e-09\Dipole=1.52082 03,-2.3626678,-1.050174\Quadrupole=62.2032601,-20.8359196,-41.3673405, 20.6692939,27.9729473,-56.9952794\PG=C01 [X(C21H13F2N5O1S1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 30 minutes 12.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 44.2 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:57:20 2023.