Entering Gaussian System, Link 0=g09 Input=isavuconazole_2113413_APFD_methanol_UV.com Output=isavuconazole_2113413_APFD_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-13686.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 13688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 8-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_APFD_methanol_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=meth anol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=3,74=-44/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 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_APFD_methanol_UV -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18096 5.33737 7.76075 F -0.06604 7.39805 1.23534 F 2.94215 10.13956 4.85702 O 2.66653 5.91005 5.07532 H 1.71843 5.73104 5.00936 N 4.86524 6.19104 1.58067 N 4.82404 8.20959 2.60258 N 4.67333 7.21496 3.50513 N 1.85056 7.71791 8.77771 N -0.0329 9.14687 15.99902 C 4.93849 7.5438 1.46822 C 4.68936 6.02348 2.87871 C 4.37628 7.50536 4.88271 C 2.86613 7.30358 5.16776 C 2.03376 8.08684 4.10555 C 1.29855 7.37981 3.15089 C 0.63713 8.08984 2.15771 C 0.64146 9.48722 2.12282 C 1.40287 10.18059 3.04937 C 2.0959 9.47667 3.99831 C 2.50063 7.83432 6.49618 C 2.16511 7.10939 7.62278 C 1.7725 5.49402 9.38689 C 1.6385 6.84158 9.76505 C 1.28236 7.31307 11.11021 C 1.2031 6.43297 12.19868 C 0.86392 6.90047 13.45946 C 0.60038 8.26475 13.64464 C 0.67949 9.15479 12.56342 C 1.019 8.6768 11.30793 C 0.25118 8.75105 14.94307 H 5.08839 8.05312 0.52597 H 4.57076 5.08881 3.40586 H 1.27347 6.2968 3.12576 H 0.00876 9.98528 1.38718 H 2.49818 8.91217 6.61807 H 1.63346 4.61555 10.00361 H 1.41454 5.37607 12.07531 H 0.80513 6.21781 14.30052 H 0.47413 10.20954 12.71364 H 1.08279 9.35478 10.46375 H 4.66626 8.53588 5.07483 H 4.94072 6.83336 5.53326 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180957 5.337365 7.760748 2 9 0 -0.066042 7.398047 1.235343 3 9 0 2.942147 10.139561 4.857016 4 8 0 2.666532 5.910046 5.075316 5 1 0 1.718434 5.731043 5.009365 6 7 0 4.865235 6.191039 1.580665 7 7 0 4.824045 8.209592 2.602578 8 7 0 4.673333 7.214963 3.505134 9 7 0 1.850564 7.717912 8.777709 10 7 0 -0.032896 9.146871 15.999022 11 6 0 4.938487 7.543799 1.468215 12 6 0 4.689358 6.023483 2.878713 13 6 0 4.376278 7.505359 4.882713 14 6 0 2.866134 7.303582 5.167759 15 6 0 2.033761 8.086841 4.105547 16 6 0 1.298554 7.379805 3.150888 17 6 0 0.637127 8.089836 2.157712 18 6 0 0.641455 9.487224 2.122823 19 6 0 1.402874 10.180586 3.049375 20 6 0 2.095903 9.476669 3.998305 21 6 0 2.500625 7.834315 6.496180 22 6 0 2.165105 7.109388 7.622777 23 6 0 1.772504 5.494021 9.386894 24 6 0 1.638496 6.841583 9.765051 25 6 0 1.282363 7.313067 11.110214 26 6 0 1.203102 6.432968 12.198679 27 6 0 0.863921 6.900468 13.459462 28 6 0 0.600377 8.264753 13.644641 29 6 0 0.679491 9.154792 12.563419 30 6 0 1.019004 8.676803 11.307928 31 6 0 0.251183 8.751054 14.943065 32 1 0 5.088388 8.053115 0.525969 33 1 0 4.570757 5.088809 3.405862 34 1 0 1.273470 6.296803 3.125761 35 1 0 0.008764 9.985276 1.387177 36 1 0 2.498175 8.912171 6.618065 37 1 0 1.633463 4.615553 10.003609 38 1 0 1.414537 5.376070 12.075309 39 1 0 0.805131 6.217809 14.300515 40 1 0 0.474128 10.209544 12.713641 41 1 0 1.082795 9.354780 10.463750 42 1 0 4.666259 8.535878 5.074827 43 1 0 4.940722 6.833356 5.533261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202522 0.000000 3 F 5.663228 5.448084 0.000000 4 O 2.788421 4.942317 4.244104 0.000000 5 H 2.817626 4.495164 4.577741 0.967099 0.000000 6 N 6.791725 5.088576 5.479377 4.138338 4.676530 7 N 6.468564 5.142070 3.514088 4.007145 4.645498 8 N 5.277079 5.258055 3.657576 2.862784 3.632652 9 N 2.609669 7.788644 4.735797 4.200226 4.262103 10 N 9.342518 14.866933 11.574999 11.708599 11.640773 11 C 7.215836 5.012064 4.712465 4.565316 5.118063 12 C 5.531464 5.215738 4.889635 2.988270 3.667641 13 C 4.219327 5.748829 2.999402 2.346348 3.198183 14 C 3.325518 4.906167 2.853965 1.410790 1.953249 15 C 4.576219 3.622386 2.367178 2.465621 2.542853 16 C 5.118692 2.351971 3.637104 2.781183 2.519653 17 C 6.430670 1.350475 4.098870 4.169218 3.855523 18 C 7.167817 2.377569 3.632429 5.061063 4.858076 19 C 6.801414 3.631935 2.374576 4.892727 4.872327 20 C 5.594377 4.077822 1.375841 3.769134 3.898005 21 C 2.817105 5.869797 2.862859 2.397747 2.691876 22 C 1.777457 6.772049 4.175545 2.859966 2.988189 23 C 1.683961 8.570493 6.593095 4.422903 4.384275 24 C 2.564014 8.716136 6.055161 4.890627 4.884285 25 C 3.991214 9.966870 7.060201 6.348574 6.317699 26 C 4.674589 11.078666 8.406136 7.290910 7.241858 27 C 6.054190 12.269535 9.424056 8.632743 8.573324 28 C 6.759292 12.457366 9.285534 9.123978 9.068502 29 C 6.316075 11.487701 8.091850 8.399309 8.358540 30 C 5.008440 10.211244 6.888571 7.015322 6.988462 31 C 8.183091 13.777986 10.530794 10.548825 10.485785 32 H 8.256542 5.244089 5.264748 5.581639 6.070375 33 H 4.973727 5.616372 5.501665 2.662251 3.334581 34 H 4.819456 2.565290 4.533047 2.427132 2.016443 35 H 8.181926 2.592760 4.546243 6.105211 5.843091 36 H 3.766376 6.151543 2.192006 3.379523 3.649039 37 H 2.418923 9.354843 7.662554 5.199136 5.118009 38 H 4.382275 11.125887 8.782266 7.131096 7.081379 39 H 6.740670 13.147267 10.446370 9.416147 9.348611 40 H 7.154198 11.829946 8.235446 9.035282 8.997841 41 H 4.965058 9.503269 5.958904 6.588599 6.579196 42 H 4.860183 6.199272 2.364699 3.300591 4.069528 43 H 3.849154 6.622587 3.922066 2.496829 3.445679 6 7 8 9 10 6 N 0.000000 7 N 2.262865 0.000000 8 N 2.188339 1.351521 0.000000 9 N 7.950913 6.871359 6.001752 0.000000 10 N 15.511855 14.280514 13.489926 7.598467 0.000000 11 C 1.359401 1.320287 2.080259 7.936894 15.441141 12 C 1.320582 2.207592 1.346211 6.762248 14.289778 13 C 3.587483 2.428056 1.438852 4.647086 12.070945 14 C 4.254574 3.351779 2.457263 3.772902 11.363025 15 C 4.241030 3.171698 2.843942 4.690284 12.118147 16 C 4.074307 3.663097 3.397322 5.663934 13.037248 17 C 4.670686 4.212188 4.344181 6.740558 13.897774 18 C 5.385080 4.399610 4.830113 6.991417 13.896744 19 C 5.482840 3.973519 4.438304 6.251320 13.069941 20 C 4.930471 3.316066 3.464344 5.098639 12.192529 21 C 5.696843 4.549643 3.748415 2.375185 9.921972 22 C 6.681406 5.786433 4.822586 1.342798 8.896293 23 C 8.425439 7.919165 6.780232 2.307139 7.766789 24 C 8.821521 7.957398 6.966793 1.337075 6.853488 25 C 10.242472 9.258895 8.327397 2.434611 5.384532 26 C 11.234410 10.409264 9.393175 3.711243 4.830690 27 C 12.554665 11.630491 10.662981 4.853915 3.507132 28 C 12.962593 11.822418 10.977278 5.054605 2.592735 29 C 12.121269 10.830009 10.087925 4.215167 3.508693 30 C 10.751379 9.512084 8.739261 2.830719 4.830509 31 C 14.366520 13.171631 12.358853 6.452675 1.162935 32 H 2.151629 2.099206 3.122530 8.870574 16.335214 33 H 2.152434 3.232446 2.130941 6.570264 14.008896 34 H 3.911430 4.066825 3.542035 5.856373 13.249541 35 H 6.165954 5.274200 5.823966 7.946894 14.635938 36 H 6.195396 4.693338 4.159587 2.551415 9.719247 37 H 9.158193 8.824522 7.630722 3.342842 7.697699 38 H 11.077411 10.458787 9.351427 4.067986 5.631121 39 H 13.352144 12.528392 11.510758 5.817613 3.488068 40 H 12.624316 11.187278 10.554499 4.857403 3.489996 41 H 10.159986 8.781027 8.117458 2.472153 5.650418 42 H 4.212722 2.498674 2.051537 4.723192 11.907704 43 H 4.005157 3.239837 2.080966 4.567051 11.816149 11 12 13 14 15 11 C 0.000000 12 C 2.088763 0.000000 13 C 3.460687 2.511970 0.000000 14 C 4.247232 3.194140 1.550000 0.000000 15 C 3.960789 3.579771 2.535645 1.560331 0.000000 16 C 4.013402 3.662136 3.533747 2.555560 1.397069 17 C 4.390360 4.605457 4.663528 3.827147 2.396801 18 C 4.761291 5.380928 5.049127 4.357651 2.798354 19 C 4.685432 5.302038 4.399898 3.860807 2.428433 20 C 4.268211 4.461389 3.141393 2.585186 1.395344 21 C 5.595355 4.599536 2.495909 1.476474 2.448848 22 C 6.764539 5.482443 3.543167 2.560521 3.652886 23 C 8.771004 7.151558 5.577882 4.719284 5.889278 24 C 8.956592 7.576193 5.636779 4.780756 5.808346 25 C 10.314486 9.001569 6.956368 6.149894 7.087220 26 C 11.416212 9.959088 8.046268 7.277189 8.302053 27 C 12.680929 11.285181 9.287797 8.539537 9.501144 28 C 12.946209 11.732360 9.571076 8.826949 9.647827 29 C 11.993244 10.939729 8.682172 7.931215 8.631927 30 C 10.652042 9.568870 7.343498 6.557385 7.297402 31 C 14.317816 13.140990 10.944352 10.222023 11.003207 32 H 1.081527 3.132736 4.448410 5.200618 4.705875 33 H 3.149076 1.079615 2.838772 3.303822 3.989249 34 H 4.211271 3.435699 3.764958 2.778478 2.177673 35 H 5.501777 6.310978 6.119145 5.445075 3.885126 36 H 5.860761 5.208508 2.918533 2.196893 2.685069 37 H 9.609930 7.879397 6.488265 5.668370 6.855451 38 H 11.385417 9.783710 8.064690 7.316877 8.440902 39 H 13.546616 12.065759 10.154106 9.425172 10.437441 40 H 12.389363 11.489869 9.157665 8.432475 9.002089 41 H 9.953174 9.035354 6.739092 5.952750 6.552767 42 H 3.750464 3.337001 1.087642 2.183493 2.840983 43 H 4.126661 2.786701 1.092427 2.158384 3.472753 16 17 18 19 20 16 C 0.000000 17 C 1.388535 0.000000 18 C 2.435141 1.397830 0.000000 19 C 2.804561 2.398472 1.385283 0.000000 20 C 2.398066 2.727474 2.373386 1.369765 0.000000 21 C 3.583648 4.728659 5.031389 4.311671 3.016705 22 C 4.563094 5.758726 6.182646 5.561408 4.329620 23 C 6.532119 7.764561 8.366102 7.890796 6.708425 24 C 6.644727 7.773833 8.148445 7.503650 6.356749 25 C 7.959622 9.009273 9.268814 8.556536 7.478119 26 C 9.097699 10.192476 10.543567 9.889101 8.792459 27 C 10.328861 11.366424 11.630141 10.927926 9.882716 28 C 10.554119 11.488319 11.586562 10.796948 9.836521 29 C 9.598414 10.460146 10.445956 9.596487 8.687405 30 C 8.264239 9.176972 9.228514 8.403119 7.431695 31 C 11.917749 12.808256 12.847290 12.034526 11.122827 32 H 4.659011 4.741061 4.937796 4.947396 4.799853 33 H 4.002623 5.102694 6.035864 6.007392 5.072397 34 H 1.083584 2.134717 3.403544 3.886689 3.398423 35 H 3.400399 2.140387 1.090655 2.178208 3.381245 36 H 3.975997 4.902498 4.897479 3.942602 2.709912 37 H 7.396826 8.638369 9.317942 8.909777 7.740024 38 H 9.147333 10.311529 10.795889 10.225018 9.083896 39 H 11.220868 12.287407 12.609998 11.943578 10.882178 40 H 10.006665 10.767886 10.616740 9.708833 8.895186 41 H 7.577930 8.413618 8.353645 7.467085 6.545474 42 H 4.047157 4.994238 5.081184 4.178182 2.941210 43 H 4.386308 5.611952 6.095720 5.467175 4.175666 21 22 23 24 25 21 C 0.000000 22 C 1.381055 0.000000 23 C 3.789903 2.423975 0.000000 24 C 3.523393 2.222245 1.406017 0.000000 25 C 4.800539 3.603184 2.553233 1.469215 0.000000 26 C 6.013804 4.724603 3.018605 2.505809 1.402003 27 C 7.213748 5.983613 4.403343 3.775196 2.421631 28 C 7.409232 6.328198 5.213372 4.260789 2.791797 29 C 6.470825 5.549835 4.968524 3.755195 2.422233 30 C 5.104694 4.165414 3.793183 2.476343 1.402934 31 C 8.789213 7.742402 6.617682 5.690566 4.221598 32 H 6.510592 7.733103 9.801022 9.936307 11.272078 33 H 4.623128 5.258543 6.615675 7.218702 8.667058 34 H 3.902509 4.656013 6.332083 6.671597 8.048873 35 H 6.077657 7.197447 9.342249 9.095472 10.163671 36 H 1.084728 2.090552 4.458336 3.863923 4.920847 37 H 4.838849 3.488584 1.082301 2.238782 2.936738 38 H 6.192676 4.836609 2.714706 2.745028 2.168141 39 H 8.148339 6.872891 5.059975 4.653389 3.406664 40 H 6.957386 6.195746 5.915166 4.625267 3.407903 41 H 4.479249 3.779459 4.067035 2.667048 2.150892 42 H 2.683730 3.844827 6.018358 5.834054 7.026515 43 H 2.807705 3.485157 5.165454 5.367757 6.687011 26 27 28 29 30 26 C 0.000000 27 C 1.386785 0.000000 28 C 2.410295 1.401792 0.000000 29 C 2.795627 2.432876 1.402665 0.000000 30 C 2.421183 2.794372 2.409411 1.385641 0.000000 31 C 3.716359 2.449734 1.429801 2.451360 3.716084 32 H 12.408565 13.654668 13.866744 12.866712 11.541209 33 H 9.511125 10.867273 11.431672 10.748722 9.377169 34 H 9.074213 10.359417 10.722533 9.878780 8.525081 35 H 11.442636 12.489492 12.391756 11.227108 10.057534 36 H 6.242348 7.315904 7.307090 6.222034 4.923227 37 H 2.882107 4.213781 5.257475 5.297866 4.309589 38 H 1.084877 2.131395 3.386761 3.880372 3.411768 39 H 2.149974 1.084827 2.159184 3.414551 3.879171 40 H 3.880608 3.414406 2.159841 1.085008 2.149933 41 H 3.400211 3.878897 3.396904 2.147384 1.084601 42 H 8.195423 9.350639 9.489290 8.506256 7.223149 43 H 7.652314 8.913443 9.310316 8.542264 7.219761 31 32 33 34 35 31 C 0.000000 32 H 15.222954 0.000000 33 H 12.852152 4.165193 0.000000 34 H 12.112683 4.939347 3.522756 0.000000 35 H 13.614117 5.502500 6.990154 4.269308 0.000000 36 H 8.624416 6.675389 5.406657 4.531693 5.891597 37 H 6.588725 10.657345 7.237536 7.089499 10.281852 38 H 4.579076 12.411729 9.230577 8.997892 11.724212 39 H 2.671527 14.541415 11.582230 11.184843 13.475248 40 H 2.673430 13.209123 11.385914 10.386334 11.338238 41 H 4.595686 10.793452 8.954226 7.951960 9.161618 42 H 10.813016 4.593840 3.831038 4.508141 6.114882 43 H 10.687083 5.155831 2.775994 4.419579 7.172783 36 37 38 39 40 36 H 0.000000 37 H 5.538101 0.000000 38 H 6.592404 2.217714 0.000000 39 H 8.315409 4.660124 2.455899 0.000000 40 H 6.552556 6.323058 4.965310 4.308327 0.000000 41 H 4.121710 4.793249 4.305497 4.963713 2.482560 42 H 2.687707 6.989971 8.340553 10.266210 8.872801 43 H 3.385898 5.986704 7.573378 9.713226 9.105326 41 42 43 41 H 0.000000 42 H 6.523213 0.000000 43 H 6.749141 1.784397 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): 0.3400438 0.0577834 0.0549564 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 2815.1652784276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1205262544 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: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.04D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3458. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3486 3412. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3458. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2888 228. Restarting incremental Fock formation. Error on total polarization charges = 0.02341 SCF Done: E(RAPFD) = -1753.98668510 A.U. after 24 cycles NFock= 24 Conv=0.34D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 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 0.12292209D+03 **** Warning!!: The smallest alpha delta epsilon is 0.35880265D-01 Would need an additional 357089300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3458. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3486 3412. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3458. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2888 228. 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 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 116 NMult 100 NNew 16 *********************************************************************** 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 -0.2445 1.3147 -2.4446 7.7643 0.1760 2 0.0878 -0.3409 0.8962 0.9271 0.0321 3 -0.2041 0.2988 -0.9945 1.1200 0.0545 4 0.5337 0.1282 -1.7748 3.4511 0.2079 5 0.0542 0.1509 -0.0934 0.0345 0.0023 6 -0.0424 0.2788 0.2235 0.1295 0.0087 7 0.1052 0.0510 -0.4859 0.2497 0.0178 8 -0.0400 -0.0572 0.2446 0.0647 0.0051 9 0.0473 -0.0528 -0.0658 0.0094 0.0007 10 -0.3271 -0.0873 0.7576 0.6886 0.0570 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0084 -0.0450 0.0833 0.0090 0.1771 2 -0.0047 0.0178 -0.0464 0.0025 0.0319 3 0.0148 -0.0218 0.0726 0.0060 0.0544 4 -0.0483 -0.0117 0.1602 0.0281 0.2076 5 -0.0056 -0.0151 0.0093 0.0003 0.0023 6 0.0044 -0.0281 -0.0225 0.0013 0.0088 7 -0.0112 -0.0056 0.0521 0.0029 0.0179 8 0.0043 0.0068 -0.0292 0.0009 0.0052 9 -0.0051 0.0063 0.0080 0.0001 0.0007 10 0.0414 0.0108 -0.0941 0.0107 0.0573 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.6442 -0.4499 -0.3175 2 -0.7209 0.1516 0.1754 3 1.4415 -0.2679 -0.2659 4 2.1178 -1.3887 0.5569 5 0.6417 -0.1517 0.0405 6 0.2386 0.1582 -0.1388 7 0.8779 -0.3368 0.1127 8 -0.5600 0.0531 0.5233 9 0.1463 -0.0819 -0.0643 10 -1.4448 0.9055 -0.7757 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0640 -1.4576 2.0623 -0.0137 0.2694 0.8533 2 -0.0395 0.5337 -1.1232 0.0095 -0.1384 -0.5229 3 0.1115 -0.6260 1.8609 0.1710 0.2449 0.8534 4 -0.4528 -0.2207 5.1682 -0.7513 -0.1473 2.2214 5 -0.1818 -0.4109 -0.5762 -0.0756 0.2057 -0.2081 6 0.0366 -0.6397 -0.8238 -0.0515 0.0276 -0.8205 7 -0.0859 -0.1595 1.9621 -0.1720 -0.0536 0.6258 8 0.1039 0.1909 -0.7023 0.0402 -0.1203 -0.3684 9 -0.0578 0.1924 0.1355 -0.0188 0.0486 0.1442 10 0.5285 0.2801 -2.1023 0.6099 -0.0802 -1.1085 <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 49.5309 -46.0427 153.2441 52.2441 87.38 2 -23.1038 -12.5065 7.9419 -9.2228 93.09 3 20.7809 10.3263 44.4147 25.1740 86.11 4 -65.1979 0.2568 89.6922 8.2504 89.58 5 18.1182 -4.7832 -19.8800 -2.1816 94.27 6 2.1504 -2.1444 -1.9005 -0.6315 91.33 7 -4.9844 -6.7612 -2.1416 -4.6290 92.37 8 -45.4904 -53.9016 -3.8133 -34.4018 138.12 9 -4.4276 -5.4634 -0.6561 -3.5157 150.19 10 74.6615 70.4248 -14.2689 43.6058 83.18 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) 1 284.2397 418.2895 -548.9171 51.2041 2 44.7659 36.5409 -111.1482 -9.9471 3 208.0765 56.6081 -187.0001 25.8949 4 -799.2889 125.9300 698.9185 8.5199 5 -24.6145 16.1968 2.6726 -1.9151 6 7.1578 -31.1945 21.9448 -0.6973 7 -65.3171 12.1468 38.7151 -4.8184 8 -15.8371 2.1471 -90.5161 -34.7354 9 -4.8911 -3.0552 -2.9927 -3.6463 10 -334.2248 55.8727 415.6127 45.7535 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0020 -0.0591 -0.2037 0.2649 0.1766 2 -0.0004 -0.0061 -0.0416 0.0480 0.0320 3 -0.0030 -0.0065 -0.0722 0.0817 0.0545 4 -0.0258 -0.0015 -0.2844 0.3117 0.2078 5 -0.0003 -0.0023 -0.0009 0.0034 0.0023 6 -0.0002 -0.0078 -0.0050 0.0131 0.0087 7 -0.0012 -0.0003 -0.0253 0.0268 0.0178 8 -0.0002 -0.0004 -0.0071 0.0077 0.0051 9 -0.0002 -0.0003 -0.0005 0.0011 0.0007 10 -0.0135 -0.0009 -0.0713 0.0858 0.0572 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9253 eV 1339.96 nm f=0.1760 =0.000 107 ->109 0.10528 108 ->109 0.77901 108 <-109 -0.35204 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1753.95268163 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 1.4148 eV 876.31 nm f=0.0321 =0.000 107 ->109 0.69780 108 ->109 -0.11976 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9878 eV 623.71 nm f=0.0545 =0.000 105 ->109 -0.15297 106 ->109 0.68657 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4592 eV 504.16 nm f=0.2079 =0.000 104 ->109 0.12087 105 ->109 0.66439 106 ->109 0.14256 108 ->110 -0.13602 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6867 eV 461.47 nm f=0.0023 =0.000 104 ->109 0.64539 108 ->110 0.27641 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7281 eV 454.47 nm f=0.0087 =0.000 104 ->109 -0.25640 105 ->109 0.16358 108 ->110 0.63307 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9105 eV 425.99 nm f=0.0178 =0.000 103 ->109 0.70343 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2306 eV 383.78 nm f=0.0051 =0.000 99 ->109 -0.19975 100 ->109 0.58591 101 ->109 0.22956 102 ->109 0.24456 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2445 eV 382.14 nm f=0.0007 =0.000 100 ->109 -0.22343 102 ->109 0.66080 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3810 eV 366.71 nm f=0.0570 =0.000 97 ->109 -0.10882 99 ->109 0.17023 100 ->109 -0.17536 101 ->109 0.64636 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03205 -24.74581 -24.73775 -19.21590 -14.45415 Alpha occ. eigenvalues -- -14.40066 -14.38812 -14.36993 -14.35728 -10.32028 Alpha occ. eigenvalues -- -10.30993 -10.29152 -10.29087 -10.28850 -10.28057 Alpha occ. eigenvalues -- -10.27944 -10.27267 -10.26813 -10.26553 -10.26024 Alpha occ. eigenvalues -- -10.25319 -10.25314 -10.24234 -10.23999 -10.23929 Alpha occ. eigenvalues -- -10.23651 -10.23201 -10.21768 -10.20812 -10.18006 Alpha occ. eigenvalues -- -8.06379 -6.00921 -6.00555 -6.00427 -1.25531 Alpha occ. eigenvalues -- -1.24253 -1.12112 -1.10179 -1.03496 -0.94857 Alpha occ. eigenvalues -- -0.94344 -0.91686 -0.89534 -0.87903 -0.86854 Alpha occ. eigenvalues -- -0.86629 -0.83492 -0.80147 -0.79979 -0.77069 Alpha occ. eigenvalues -- -0.76191 -0.74715 -0.69748 -0.68752 -0.66068 Alpha occ. eigenvalues -- -0.65687 -0.64158 -0.63429 -0.62853 -0.61748 Alpha occ. eigenvalues -- -0.60471 -0.59056 -0.57453 -0.57082 -0.55572 Alpha occ. eigenvalues -- -0.55014 -0.53949 -0.52765 -0.51830 -0.51773 Alpha occ. eigenvalues -- -0.50238 -0.49301 -0.48835 -0.48198 -0.47882 Alpha occ. eigenvalues -- -0.47721 -0.46494 -0.46257 -0.45734 -0.45483 Alpha occ. eigenvalues -- -0.44666 -0.44409 -0.43896 -0.43390 -0.43197 Alpha occ. eigenvalues -- -0.42784 -0.41056 -0.40671 -0.39801 -0.39479 Alpha occ. eigenvalues -- -0.39138 -0.38654 -0.37857 -0.36801 -0.36299 Alpha occ. eigenvalues -- -0.35766 -0.34606 -0.34420 -0.33532 -0.33307 Alpha occ. eigenvalues -- -0.31555 -0.30867 -0.29773 -0.28931 -0.27799 Alpha occ. eigenvalues -- -0.27108 -0.25023 -0.20454 Alpha virt. eigenvalues -- -0.16866 -0.09005 -0.04355 -0.03120 -0.01694 Alpha virt. eigenvalues -- -0.01402 -0.00931 -0.00661 0.00080 0.00440 Alpha virt. eigenvalues -- 0.00770 0.01098 0.01378 0.01558 0.01965 Alpha virt. eigenvalues -- 0.02144 0.02895 0.03008 0.03431 0.03536 Alpha virt. eigenvalues -- 0.03895 0.04283 0.04591 0.04884 0.05320 Alpha virt. eigenvalues -- 0.05436 0.05753 0.06152 0.06553 0.06684 Alpha virt. eigenvalues -- 0.07050 0.07354 0.07786 0.07890 0.08056 Alpha virt. eigenvalues -- 0.08374 0.08509 0.08928 0.09129 0.09493 Alpha virt. eigenvalues -- 0.09578 0.09976 0.10506 0.10607 0.10716 Alpha virt. eigenvalues -- 0.11079 0.11129 0.11411 0.11535 0.11910 Alpha virt. eigenvalues -- 0.12247 0.12486 0.12828 0.12946 0.13057 Alpha virt. eigenvalues -- 0.13269 0.13384 0.13505 0.13711 0.13798 Alpha virt. eigenvalues -- 0.13902 0.13990 0.14327 0.14574 0.14813 Alpha virt. eigenvalues -- 0.14974 0.15198 0.15398 0.15528 0.15703 Alpha virt. eigenvalues -- 0.16082 0.16189 0.16360 0.16832 0.17001 Alpha virt. eigenvalues -- 0.17200 0.17294 0.17677 0.18134 0.18424 Alpha virt. eigenvalues -- 0.18582 0.18871 0.18990 0.19218 0.19298 Alpha virt. eigenvalues -- 0.19596 0.19848 0.20148 0.20367 0.20602 Alpha virt. eigenvalues -- 0.20822 0.21108 0.21351 0.21587 0.21712 Alpha virt. eigenvalues -- 0.22108 0.22265 0.22607 0.22760 0.23049 Alpha virt. eigenvalues -- 0.23398 0.23503 0.23698 0.23964 0.24186 Alpha virt. eigenvalues -- 0.24461 0.24560 0.24903 0.25088 0.25335 Alpha virt. eigenvalues -- 0.25465 0.25580 0.25707 0.26128 0.26293 Alpha virt. eigenvalues -- 0.26480 0.26690 0.26901 0.27130 0.27440 Alpha virt. eigenvalues -- 0.27628 0.27757 0.28073 0.28461 0.28581 Alpha virt. eigenvalues -- 0.28670 0.28764 0.29289 0.29612 0.29742 Alpha virt. eigenvalues -- 0.30045 0.30095 0.30487 0.30676 0.30800 Alpha virt. eigenvalues -- 0.31143 0.31513 0.31770 0.31944 0.32347 Alpha virt. eigenvalues -- 0.32560 0.32707 0.33215 0.33591 0.33885 Alpha virt. eigenvalues -- 0.34164 0.34484 0.34869 0.35120 0.35575 Alpha virt. eigenvalues -- 0.35870 0.36098 0.36202 0.36474 0.36786 Alpha virt. eigenvalues -- 0.37153 0.37374 0.37658 0.38234 0.38568 Alpha virt. eigenvalues -- 0.38694 0.38873 0.39221 0.39689 0.40134 Alpha virt. eigenvalues -- 0.40676 0.41148 0.41372 0.41591 0.41917 Alpha virt. eigenvalues -- 0.41957 0.42681 0.43004 0.43319 0.43504 Alpha virt. eigenvalues -- 0.43864 0.44005 0.44594 0.44745 0.45048 Alpha virt. eigenvalues -- 0.45486 0.45630 0.46068 0.46519 0.47007 Alpha virt. eigenvalues -- 0.47470 0.47704 0.48039 0.48453 0.48745 Alpha virt. eigenvalues -- 0.49188 0.49472 0.49799 0.50351 0.50820 Alpha virt. eigenvalues -- 0.50847 0.51544 0.51717 0.52005 0.52437 Alpha virt. eigenvalues -- 0.52682 0.53388 0.53641 0.53755 0.54167 Alpha virt. eigenvalues -- 0.54341 0.55006 0.55307 0.55645 0.56624 Alpha virt. eigenvalues -- 0.56821 0.57419 0.57818 0.57928 0.58214 Alpha virt. eigenvalues -- 0.58332 0.58998 0.59249 0.59340 0.59595 Alpha virt. eigenvalues -- 0.60077 0.60509 0.60591 0.60774 0.61311 Alpha virt. eigenvalues -- 0.62125 0.62194 0.62498 0.62826 0.63021 Alpha virt. eigenvalues -- 0.63361 0.64254 0.64510 0.64779 0.65076 Alpha virt. eigenvalues -- 0.65295 0.65653 0.66093 0.66627 0.66967 Alpha virt. eigenvalues -- 0.67289 0.67817 0.67974 0.68212 0.68627 Alpha virt. eigenvalues -- 0.68680 0.69277 0.69484 0.69910 0.70267 Alpha virt. eigenvalues -- 0.70760 0.70973 0.71442 0.71740 0.72246 Alpha virt. eigenvalues -- 0.72534 0.72729 0.73102 0.73513 0.73575 Alpha virt. eigenvalues -- 0.74132 0.74359 0.74791 0.74996 0.75414 Alpha virt. eigenvalues -- 0.75490 0.75797 0.75876 0.76225 0.76762 Alpha virt. eigenvalues -- 0.77190 0.77693 0.77886 0.78009 0.78394 Alpha virt. eigenvalues -- 0.78783 0.79120 0.79515 0.80000 0.80135 Alpha virt. eigenvalues -- 0.80716 0.80893 0.81345 0.81731 0.82242 Alpha virt. eigenvalues -- 0.82648 0.83120 0.83324 0.83438 0.83899 Alpha virt. eigenvalues -- 0.84325 0.84961 0.85325 0.86040 0.86173 Alpha virt. eigenvalues -- 0.86345 0.86934 0.87145 0.87421 0.88069 Alpha virt. eigenvalues -- 0.88224 0.88611 0.88822 0.88982 0.89548 Alpha virt. eigenvalues -- 0.89604 0.89909 0.90487 0.90712 0.90851 Alpha virt. eigenvalues -- 0.91253 0.91370 0.91732 0.92301 0.92737 Alpha virt. eigenvalues -- 0.93312 0.93485 0.94297 0.94578 0.94656 Alpha virt. eigenvalues -- 0.94880 0.95632 0.95866 0.95967 0.96309 Alpha virt. eigenvalues -- 0.96407 0.97229 0.97328 0.97368 0.98251 Alpha virt. eigenvalues -- 0.99078 0.99255 1.00328 1.00416 1.00809 Alpha virt. eigenvalues -- 1.01288 1.01762 1.01859 1.02427 1.02672 Alpha virt. eigenvalues -- 1.03223 1.03594 1.04795 1.04931 1.05617 Alpha virt. eigenvalues -- 1.05907 1.06140 1.06807 1.06974 1.07830 Alpha virt. eigenvalues -- 1.08581 1.09291 1.09660 1.09816 1.10087 Alpha virt. eigenvalues -- 1.10672 1.11037 1.11947 1.12355 1.12883 Alpha virt. eigenvalues -- 1.13440 1.13956 1.14361 1.15133 1.15380 Alpha virt. eigenvalues -- 1.16575 1.17024 1.17598 1.18194 1.18443 Alpha virt. eigenvalues -- 1.19025 1.19663 1.20034 1.20885 1.21635 Alpha virt. eigenvalues -- 1.21891 1.22434 1.23280 1.23340 1.23972 Alpha virt. eigenvalues -- 1.24078 1.25058 1.25552 1.25783 1.27417 Alpha virt. eigenvalues -- 1.27789 1.28450 1.28606 1.29061 1.29703 Alpha virt. eigenvalues -- 1.30159 1.31181 1.31614 1.32194 1.32552 Alpha virt. eigenvalues -- 1.33069 1.33444 1.33928 1.34607 1.35517 Alpha virt. eigenvalues -- 1.36241 1.36723 1.37767 1.39524 1.39837 Alpha virt. eigenvalues -- 1.40748 1.40873 1.41611 1.41888 1.42664 Alpha virt. eigenvalues -- 1.42857 1.43528 1.44083 1.44452 1.45026 Alpha virt. eigenvalues -- 1.45441 1.45921 1.46094 1.46766 1.47378 Alpha virt. eigenvalues -- 1.47614 1.49183 1.49783 1.50721 1.51313 Alpha virt. eigenvalues -- 1.51702 1.52443 1.53226 1.53633 1.54511 Alpha virt. eigenvalues -- 1.55188 1.55741 1.55835 1.56262 1.56905 Alpha virt. eigenvalues -- 1.57741 1.58510 1.59778 1.60345 1.61554 Alpha virt. eigenvalues -- 1.62341 1.63032 1.63412 1.64400 1.65816 Alpha virt. eigenvalues -- 1.66810 1.67717 1.68188 1.69082 1.69434 Alpha virt. eigenvalues -- 1.70367 1.70896 1.72348 1.73026 1.73521 Alpha virt. eigenvalues -- 1.74210 1.74815 1.75466 1.76695 1.77126 Alpha virt. eigenvalues -- 1.78245 1.79249 1.79578 1.80431 1.80973 Alpha virt. eigenvalues -- 1.81603 1.82401 1.84260 1.84473 1.85782 Alpha virt. eigenvalues -- 1.87118 1.87281 1.88057 1.88696 1.88990 Alpha virt. eigenvalues -- 1.90855 1.93005 1.95847 1.96643 1.96771 Alpha virt. eigenvalues -- 1.97241 1.97985 1.98256 1.99776 1.99947 Alpha virt. eigenvalues -- 2.01581 2.02989 2.04029 2.04401 2.04830 Alpha virt. eigenvalues -- 2.05294 2.06235 2.06399 2.07497 2.07955 Alpha virt. eigenvalues -- 2.09137 2.09973 2.11077 2.12692 2.13189 Alpha virt. eigenvalues -- 2.14071 2.14720 2.15313 2.15786 2.17149 Alpha virt. eigenvalues -- 2.19110 2.20843 2.23043 2.24029 2.24939 Alpha virt. eigenvalues -- 2.25892 2.26666 2.29061 2.30017 2.30144 Alpha virt. eigenvalues -- 2.30472 2.32781 2.33381 2.36054 2.36924 Alpha virt. eigenvalues -- 2.38207 2.39947 2.41987 2.43671 2.43943 Alpha virt. eigenvalues -- 2.45079 2.46231 2.47251 2.47619 2.50785 Alpha virt. eigenvalues -- 2.51389 2.52996 2.53598 2.55062 2.55521 Alpha virt. eigenvalues -- 2.56379 2.57998 2.59842 2.60762 2.63036 Alpha virt. eigenvalues -- 2.65662 2.65809 2.67164 2.68627 2.70583 Alpha virt. eigenvalues -- 2.71536 2.73403 2.73757 2.75974 2.77551 Alpha virt. eigenvalues -- 2.79612 2.79773 2.82365 2.82948 2.83430 Alpha virt. eigenvalues -- 2.83939 2.85675 2.87694 2.88274 2.89407 Alpha virt. eigenvalues -- 2.90508 2.90721 2.91109 2.91999 2.92400 Alpha virt. eigenvalues -- 2.93481 2.94452 2.94934 2.95590 2.95798 Alpha virt. eigenvalues -- 2.97570 2.99110 2.99579 2.99885 3.01769 Alpha virt. eigenvalues -- 3.03038 3.03755 3.05217 3.06625 3.07509 Alpha virt. eigenvalues -- 3.07884 3.08768 3.09407 3.13009 3.13534 Alpha virt. eigenvalues -- 3.14477 3.15078 3.15402 3.15588 3.16154 Alpha virt. eigenvalues -- 3.17018 3.17649 3.18200 3.21924 3.22121 Alpha virt. eigenvalues -- 3.22935 3.23778 3.24275 3.25141 3.26039 Alpha virt. eigenvalues -- 3.26468 3.28239 3.28808 3.28850 3.30069 Alpha virt. eigenvalues -- 3.30310 3.32150 3.32984 3.33165 3.33412 Alpha virt. eigenvalues -- 3.34648 3.35996 3.36466 3.37268 3.38658 Alpha virt. eigenvalues -- 3.39789 3.40039 3.40555 3.41258 3.41969 Alpha virt. eigenvalues -- 3.42289 3.42989 3.43556 3.43598 3.44017 Alpha virt. eigenvalues -- 3.44411 3.44912 3.45483 3.46482 3.46949 Alpha virt. eigenvalues -- 3.47516 3.48079 3.48308 3.48871 3.49212 Alpha virt. eigenvalues -- 3.49754 3.50926 3.52108 3.52922 3.53192 Alpha virt. eigenvalues -- 3.54102 3.54794 3.55203 3.55903 3.56515 Alpha virt. eigenvalues -- 3.56618 3.57705 3.57870 3.59346 3.59748 Alpha virt. eigenvalues -- 3.60019 3.60511 3.60847 3.61042 3.62226 Alpha virt. eigenvalues -- 3.62598 3.63309 3.64111 3.65016 3.65398 Alpha virt. eigenvalues -- 3.65570 3.65953 3.66728 3.66830 3.67296 Alpha virt. eigenvalues -- 3.68204 3.69373 3.69894 3.71082 3.72095 Alpha virt. eigenvalues -- 3.72589 3.72936 3.73285 3.74291 3.75440 Alpha virt. eigenvalues -- 3.76464 3.76880 3.77487 3.78078 3.79139 Alpha virt. eigenvalues -- 3.80175 3.82798 3.82958 3.83809 3.84313 Alpha virt. eigenvalues -- 3.85353 3.86545 3.86972 3.87713 3.88566 Alpha virt. eigenvalues -- 3.89069 3.90182 3.91722 3.91825 3.92510 Alpha virt. eigenvalues -- 3.93525 3.94845 3.96777 3.98646 3.99627 Alpha virt. eigenvalues -- 4.00239 4.00600 4.01500 4.02218 4.02741 Alpha virt. eigenvalues -- 4.03531 4.04028 4.06150 4.07078 4.07331 Alpha virt. eigenvalues -- 4.08044 4.08297 4.08629 4.10883 4.12240 Alpha virt. eigenvalues -- 4.13145 4.14075 4.14465 4.16073 4.17873 Alpha virt. eigenvalues -- 4.18230 4.20697 4.21875 4.24624 4.26517 Alpha virt. eigenvalues -- 4.31261 4.32270 4.39816 4.41525 4.46622 Alpha virt. eigenvalues -- 4.50164 4.53135 4.53901 4.56026 4.63837 Alpha virt. eigenvalues -- 4.65113 4.66371 4.67938 4.75199 4.78723 Alpha virt. eigenvalues -- 4.79855 4.80270 4.81807 4.83374 4.86553 Alpha virt. eigenvalues -- 4.87838 4.97040 4.98721 4.99739 5.01450 Alpha virt. eigenvalues -- 5.03581 5.04151 5.07173 5.08953 5.11144 Alpha virt. eigenvalues -- 5.12136 5.13717 5.15861 5.17444 5.19000 Alpha virt. eigenvalues -- 5.19184 5.23540 5.28193 5.28924 5.29519 Alpha virt. eigenvalues -- 5.32488 5.35403 5.39221 5.42463 5.48737 Alpha virt. eigenvalues -- 5.54919 5.56054 5.60701 5.62360 5.66550 Alpha virt. eigenvalues -- 5.75626 5.80818 5.91018 5.94992 6.40137 Alpha virt. eigenvalues -- 6.49594 6.53696 6.63338 6.80064 6.84058 Alpha virt. eigenvalues -- 6.96403 7.03344 7.15367 7.21538 7.43601 Alpha virt. eigenvalues -- 8.20149 8.26421 8.27468 8.29042 8.32787 Alpha virt. eigenvalues -- 8.34571 8.35375 8.35895 8.36807 8.40139 Alpha virt. eigenvalues -- 8.41396 8.43586 8.44014 8.46179 8.49628 Alpha virt. eigenvalues -- 8.51555 8.52425 8.53952 8.55502 8.56888 Alpha virt. eigenvalues -- 8.57412 8.57715 8.59580 8.66277 8.67948 Alpha virt. eigenvalues -- 8.70394 8.70753 8.72608 8.76092 8.77143 Alpha virt. eigenvalues -- 8.77702 8.77937 8.78545 8.79775 8.81635 Alpha virt. eigenvalues -- 8.86219 8.88283 8.89900 8.94926 8.99154 Alpha virt. eigenvalues -- 9.10684 9.17246 9.21683 9.23565 9.27950 Alpha virt. eigenvalues -- 9.30357 9.52368 9.59481 9.77280 9.79644 Alpha virt. eigenvalues -- 17.34144 17.75696 17.86254 23.76461 23.78305 Alpha virt. eigenvalues -- 23.89167 23.97906 24.00523 24.03555 24.10359 Alpha virt. eigenvalues -- 24.10560 24.11541 24.11980 24.13053 24.15320 Alpha virt. eigenvalues -- 24.16551 24.18362 24.23052 24.23648 24.25597 Alpha virt. eigenvalues -- 24.27084 24.28244 24.31352 24.32049 35.69551 Alpha virt. eigenvalues -- 35.69783 35.79403 35.81810 35.94717 50.18644 Alpha virt. eigenvalues -- 66.97520 67.01317 189.54431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.015379 0.000051 -0.002668 -0.040255 -0.042534 0.001080 2 F 0.000051 9.340232 0.000219 0.000888 0.000617 -0.000127 3 F -0.002668 0.000219 9.250616 -0.005107 0.000340 0.000113 4 O -0.040255 0.000888 -0.005107 8.356483 0.067946 0.000827 5 H -0.042534 0.000617 0.000340 0.067946 0.638929 -0.002276 6 N 0.001080 -0.000127 0.000113 0.000827 -0.002276 7.004885 7 N -0.000802 -0.001263 -0.008857 0.015683 0.004807 -0.028196 8 N 0.023314 0.001310 -0.007495 0.025566 -0.050367 0.076772 9 N -0.068571 -0.000010 -0.002720 0.007126 0.010086 -0.000007 10 N 0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000415 -0.004136 -0.000589 0.000070 -0.002024 0.222553 12 C -0.007129 -0.002286 0.000786 -0.011410 0.033093 0.207714 13 C -0.145934 -0.001243 0.068877 -0.141641 0.009367 -0.004765 14 C -0.791847 0.019691 -0.231267 0.417557 -0.238514 0.018909 15 C -0.166617 -0.016711 -0.351879 -0.168108 0.199345 -0.029569 16 C -0.091392 -0.158375 -0.012395 0.028811 -0.014443 0.008163 17 C -0.023937 0.509428 -0.046894 0.151975 -0.122262 0.010539 18 C -0.016335 -0.314034 0.088602 0.007518 0.043922 -0.006604 19 C 0.061015 0.040422 -0.253722 0.031249 -0.032331 0.004032 20 C 0.182169 -0.073158 0.673253 -0.023709 0.065227 0.022497 21 C -0.138170 0.006069 0.044130 -0.001088 -0.055661 0.017040 22 C -0.352308 0.000906 0.086926 -0.274625 0.085681 0.005208 23 C -3.258788 -0.000037 0.001001 0.086823 0.048079 -0.000335 24 C 2.370136 0.000016 -0.000875 -0.103704 0.071376 -0.000011 25 C 0.365087 -0.000001 -0.000554 -0.006089 0.003019 -0.000001 26 C -0.318804 0.000000 0.000084 -0.001731 0.004481 -0.000005 27 C -0.116200 0.000000 0.000005 0.000014 -0.000025 0.000000 28 C -0.022467 0.000000 -0.000004 -0.000063 0.000203 0.000000 29 C 0.017083 0.000000 -0.000001 0.000274 -0.000155 0.000000 30 C 0.352105 0.000000 0.000261 -0.000973 -0.002067 0.000009 31 C -0.010720 0.000000 0.000000 0.000000 0.000017 0.000000 32 H 0.000156 0.000409 0.000211 -0.000268 -0.000345 -0.021762 33 H -0.000784 -0.000032 0.000152 -0.001901 -0.005922 -0.003865 34 H 0.033265 -0.028988 -0.002817 0.004798 -0.035488 0.001765 35 H -0.000057 -0.009723 -0.002744 -0.000499 0.000059 0.000332 36 H 0.068896 -0.000258 0.028357 0.017115 -0.000788 -0.000195 37 H -0.237823 0.000000 -0.000005 0.003171 0.002290 0.000001 38 H 0.014025 0.000000 0.000005 -0.000237 -0.000150 0.000000 39 H -0.000130 0.000000 0.000000 0.000004 0.000003 0.000000 40 H -0.000561 0.000000 0.000001 0.000006 -0.000007 0.000000 41 H 0.008691 0.000001 0.000063 -0.000383 -0.000053 0.000003 42 H 0.014165 0.000152 -0.021119 0.015456 -0.003640 -0.000680 43 H -0.028197 -0.000135 0.004313 -0.003057 -0.004941 -0.000611 7 8 9 10 11 12 1 S -0.000802 0.023314 -0.068571 0.000028 0.000415 -0.007129 2 F -0.001263 0.001310 -0.000010 0.000000 -0.004136 -0.002286 3 F -0.008857 -0.007495 -0.002720 0.000000 -0.000589 0.000786 4 O 0.015683 0.025566 0.007126 0.000000 0.000070 -0.011410 5 H 0.004807 -0.050367 0.010086 0.000000 -0.002024 0.033093 6 N -0.028196 0.076772 -0.000007 0.000000 0.222553 0.207714 7 N 7.214631 -0.020623 0.000408 0.000000 0.268116 -0.098946 8 N -0.020623 6.807315 -0.001604 0.000000 -0.104334 0.324178 9 N 0.000408 -0.001604 7.314330 0.000022 -0.000139 0.001189 10 N 0.000000 0.000000 0.000022 7.036373 0.000000 0.000000 11 C 0.268116 -0.104334 -0.000139 0.000000 5.179268 -0.252448 12 C -0.098946 0.324178 0.001189 0.000000 -0.252448 5.485465 13 C -0.176741 -0.121367 -0.027130 0.000000 -0.035626 -0.283948 14 C -0.035233 -0.416659 0.029609 0.000001 0.160801 -0.257845 15 C 0.023217 0.001015 0.111244 0.000000 -0.047741 0.374145 16 C 0.107369 0.049271 0.011847 0.000000 -0.009251 0.070927 17 C -0.059483 0.036736 0.000110 0.000000 -0.011954 -0.132803 18 C -0.002336 -0.042743 0.000857 0.000000 0.022712 0.035808 19 C 0.045706 0.067680 -0.009279 0.000000 0.007484 -0.083636 20 C 0.185789 0.021167 -0.013425 0.000000 -0.050744 0.140082 21 C 0.005807 0.165714 0.148117 0.000017 0.008286 -0.193273 22 C -0.020902 -0.171053 -0.497852 -0.000047 0.010639 -0.129188 23 C 0.001211 -0.001313 -0.075392 0.000173 -0.000967 0.003954 24 C -0.004865 -0.019152 0.270801 -0.002479 0.000920 -0.008229 25 C -0.000218 -0.001324 -0.143075 0.034896 -0.000007 -0.000366 26 C -0.000082 -0.000332 -0.098808 0.013291 0.000003 -0.000180 27 C -0.000001 -0.000001 -0.028364 -0.067145 0.000000 -0.000004 28 C -0.000001 -0.000003 0.022589 0.660206 0.000000 0.000000 29 C 0.000020 0.000031 0.051496 -0.001455 0.000003 0.000025 30 C 0.000127 0.000489 0.223776 -0.018675 0.000012 0.000142 31 C 0.000000 0.000000 -0.004043 -0.332691 0.000000 0.000000 32 H -0.064629 0.034573 -0.000010 0.000000 0.390199 -0.019359 33 H -0.005775 -0.046971 0.000105 0.000000 -0.028444 0.403436 34 H -0.001558 0.039700 -0.001123 0.000000 -0.004630 -0.000663 35 H 0.000714 -0.001795 0.000008 0.000000 -0.000680 0.000413 36 H -0.010702 -0.010757 -0.067510 0.000000 0.000507 -0.002445 37 H 0.000064 0.000160 0.012722 0.000006 -0.000030 -0.000018 38 H -0.000006 -0.000029 0.003495 -0.000097 0.000002 -0.000016 39 H 0.000000 0.000000 -0.000223 -0.004656 0.000000 0.000000 40 H 0.000000 -0.000001 0.001286 -0.004372 0.000000 0.000001 41 H 0.000046 0.000100 -0.028183 -0.000287 0.000000 -0.000027 42 H 0.022728 0.024011 0.001381 0.000000 -0.001215 0.000942 43 H 0.015418 -0.054304 -0.003563 0.000000 -0.012901 0.002861 13 14 15 16 17 18 1 S -0.145934 -0.791847 -0.166617 -0.091392 -0.023937 -0.016335 2 F -0.001243 0.019691 -0.016711 -0.158375 0.509428 -0.314034 3 F 0.068877 -0.231267 -0.351879 -0.012395 -0.046894 0.088602 4 O -0.141641 0.417557 -0.168108 0.028811 0.151975 0.007518 5 H 0.009367 -0.238514 0.199345 -0.014443 -0.122262 0.043922 6 N -0.004765 0.018909 -0.029569 0.008163 0.010539 -0.006604 7 N -0.176741 -0.035233 0.023217 0.107369 -0.059483 -0.002336 8 N -0.121367 -0.416659 0.001015 0.049271 0.036736 -0.042743 9 N -0.027130 0.029609 0.111244 0.011847 0.000110 0.000857 10 N 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 11 C -0.035626 0.160801 -0.047741 -0.009251 -0.011954 0.022712 12 C -0.283948 -0.257845 0.374145 0.070927 -0.132803 0.035808 13 C 9.644883 -0.753792 -0.134129 -0.341737 0.350039 -0.036220 14 C -0.753792 16.955333 2.267635 -0.388753 0.916698 -0.246535 15 C -0.134129 2.267635 13.522396 -0.182853 -1.241105 -0.761170 16 C -0.341737 -0.388753 -0.182853 8.823383 -1.830287 -0.198581 17 C 0.350039 0.916698 -1.241105 -1.830287 11.424034 -1.625954 18 C -0.036220 -0.246535 -0.761170 -0.198581 -1.625954 7.871736 19 C -0.675666 -0.961727 -1.477498 0.074404 1.298063 -1.244789 20 C -1.053670 -3.477019 -2.243335 0.479767 -2.880717 1.557596 21 C -0.639077 -1.609281 -2.289608 -0.424882 -0.022136 -0.018958 22 C -0.337038 -3.164633 -2.299495 -0.178788 -0.157393 0.107748 23 C 0.068506 0.464949 0.076075 0.060147 0.001731 0.003231 24 C 0.171575 -2.711824 -0.043794 -0.157976 -0.037228 0.009210 25 C 0.028517 -0.289026 0.000360 -0.015071 -0.002600 0.000278 26 C 0.027862 -0.187039 -0.007824 -0.005733 -0.000870 0.000218 27 C 0.002577 0.025973 0.000218 0.000350 0.000094 -0.000042 28 C 0.000110 -0.022565 -0.001864 -0.000274 -0.000088 0.000059 29 C -0.006869 0.043179 0.005767 0.002834 0.000502 -0.000154 30 C -0.038172 -0.087389 -0.025151 -0.000848 -0.000802 0.000522 31 C 0.000073 -0.000623 -0.000110 0.000033 0.000002 0.000001 32 H 0.039542 -0.017413 0.006054 -0.008254 0.009105 -0.005928 33 H 0.087535 -0.018023 -0.030058 0.008503 0.022990 0.000968 34 H -0.095291 -0.142523 -0.112537 0.435618 -0.071311 -0.060607 35 H -0.002156 0.008768 -0.021209 -0.005358 -0.142772 0.433241 36 H 0.193214 -0.338997 -0.134190 -0.027388 0.030846 0.009185 37 H -0.003618 0.036250 0.003380 0.003146 0.000381 0.000090 38 H 0.001545 -0.015070 -0.001466 -0.000499 -0.000060 0.000003 39 H -0.000045 0.000668 0.000054 0.000013 0.000002 0.000000 40 H 0.000109 0.001354 0.000327 0.000037 0.000018 -0.000015 41 H -0.004780 -0.018235 -0.007141 -0.000225 -0.000652 0.000247 42 H 0.100113 -0.131172 -0.223320 0.017758 0.003110 0.011328 43 H 0.498381 -0.001669 0.006991 -0.008652 0.004308 -0.005747 19 20 21 22 23 24 1 S 0.061015 0.182169 -0.138170 -0.352308 -3.258788 2.370136 2 F 0.040422 -0.073158 0.006069 0.000906 -0.000037 0.000016 3 F -0.253722 0.673253 0.044130 0.086926 0.001001 -0.000875 4 O 0.031249 -0.023709 -0.001088 -0.274625 0.086823 -0.103704 5 H -0.032331 0.065227 -0.055661 0.085681 0.048079 0.071376 6 N 0.004032 0.022497 0.017040 0.005208 -0.000335 -0.000011 7 N 0.045706 0.185789 0.005807 -0.020902 0.001211 -0.004865 8 N 0.067680 0.021167 0.165714 -0.171053 -0.001313 -0.019152 9 N -0.009279 -0.013425 0.148117 -0.497852 -0.075392 0.270801 10 N 0.000000 0.000000 0.000017 -0.000047 0.000173 -0.002479 11 C 0.007484 -0.050744 0.008286 0.010639 -0.000967 0.000920 12 C -0.083636 0.140082 -0.193273 -0.129188 0.003954 -0.008229 13 C -0.675666 -1.053670 -0.639077 -0.337038 0.068506 0.171575 14 C -0.961727 -3.477019 -1.609281 -3.164633 0.464949 -2.711824 15 C -1.477498 -2.243335 -2.289608 -2.299495 0.076075 -0.043794 16 C 0.074404 0.479767 -0.424882 -0.178788 0.060147 -0.157976 17 C 1.298063 -2.880717 -0.022136 -0.157393 0.001731 -0.037228 18 C -1.244789 1.557596 -0.018958 0.107748 0.003231 0.009210 19 C 14.024046 -4.758642 0.365232 0.335958 -0.019207 -0.050108 20 C -4.758642 16.016327 0.232365 1.279872 -0.038479 0.118233 21 C 0.365232 0.232365 9.409101 0.147202 0.517313 0.489987 22 C 0.335958 1.279872 0.147202 17.567093 0.971228 -5.380524 23 C -0.019207 -0.038479 0.517313 0.971228 12.450833 -4.394363 24 C -0.050108 0.118233 0.489987 -5.380524 -4.394363 14.878487 25 C -0.008372 -0.003091 -0.017313 -0.797995 -0.993229 1.591038 26 C -0.003258 -0.006138 0.095832 -2.117445 -0.241689 0.282457 27 C -0.000214 -0.003023 0.017734 0.259375 -0.065333 0.121311 28 C 0.000137 0.002189 -0.028705 -0.225083 -0.190317 -0.526537 29 C 0.002221 -0.001961 0.072782 0.218762 0.484849 0.120475 30 C 0.010576 0.037444 -0.312253 0.096875 -1.417946 -0.307332 31 C -0.000017 -0.000022 -0.000283 0.004196 0.015027 0.088559 32 H -0.001077 -0.006187 0.000569 0.000231 0.000036 0.000117 33 H -0.009083 -0.012865 -0.008355 0.001788 -0.000111 -0.000817 34 H 0.069147 0.093542 0.071103 0.032510 -0.011994 0.000831 35 H -0.081256 0.082560 0.000415 0.000316 -0.000021 -0.000149 36 H 0.058734 0.107237 0.146295 0.040033 -0.061796 0.000571 37 H 0.000079 0.000191 0.011548 0.117201 0.666415 -0.315042 38 H -0.000075 0.000041 -0.002011 -0.121975 -0.123951 0.027447 39 H 0.000003 -0.000011 0.000520 0.010795 0.017195 0.015832 40 H -0.000071 -0.000363 0.002677 0.005693 0.004620 0.004379 41 H 0.001915 0.007138 -0.025272 0.034197 -0.015523 0.003625 42 H 0.011123 0.109633 0.184720 0.115511 -0.007591 0.015343 43 H -0.001902 -0.050882 0.006181 -0.037002 0.032604 -0.020809 25 26 27 28 29 30 1 S 0.365087 -0.318804 -0.116200 -0.022467 0.017083 0.352105 2 F -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 F -0.000554 0.000084 0.000005 -0.000004 -0.000001 0.000261 4 O -0.006089 -0.001731 0.000014 -0.000063 0.000274 -0.000973 5 H 0.003019 0.004481 -0.000025 0.000203 -0.000155 -0.002067 6 N -0.000001 -0.000005 0.000000 0.000000 0.000000 0.000009 7 N -0.000218 -0.000082 -0.000001 -0.000001 0.000020 0.000127 8 N -0.001324 -0.000332 -0.000001 -0.000003 0.000031 0.000489 9 N -0.143075 -0.098808 -0.028364 0.022589 0.051496 0.223776 10 N 0.034896 0.013291 -0.067145 0.660206 -0.001455 -0.018675 11 C -0.000007 0.000003 0.000000 0.000000 0.000003 0.000012 12 C -0.000366 -0.000180 -0.000004 0.000000 0.000025 0.000142 13 C 0.028517 0.027862 0.002577 0.000110 -0.006869 -0.038172 14 C -0.289026 -0.187039 0.025973 -0.022565 0.043179 -0.087389 15 C 0.000360 -0.007824 0.000218 -0.001864 0.005767 -0.025151 16 C -0.015071 -0.005733 0.000350 -0.000274 0.002834 -0.000848 17 C -0.002600 -0.000870 0.000094 -0.000088 0.000502 -0.000802 18 C 0.000278 0.000218 -0.000042 0.000059 -0.000154 0.000522 19 C -0.008372 -0.003258 -0.000214 0.000137 0.002221 0.010576 20 C -0.003091 -0.006138 -0.003023 0.002189 -0.001961 0.037444 21 C -0.017313 0.095832 0.017734 -0.028705 0.072782 -0.312253 22 C -0.797995 -2.117445 0.259375 -0.225083 0.218762 0.096875 23 C -0.993229 -0.241689 -0.065333 -0.190317 0.484849 -1.417946 24 C 1.591038 0.282457 0.121311 -0.526537 0.120475 -0.307332 25 C 7.316608 0.889859 -0.994058 -0.196836 -0.800531 0.562664 26 C 0.889859 8.871571 -0.374617 0.815142 -1.165012 0.072795 27 C -0.994058 -0.374617 8.342156 -0.390507 -0.651919 -0.759477 28 C -0.196836 0.815142 -0.390507 9.252243 0.018400 0.496579 29 C -0.800531 -1.165012 -0.651919 0.018400 8.478610 -0.869118 30 C 0.562664 0.072795 -0.759477 0.496579 -0.869118 7.785938 31 C -1.151987 -0.607255 0.711166 -4.799925 -0.054430 -0.107077 32 H 0.000006 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000139 -0.000006 -0.000002 -0.000001 -0.000001 -0.000075 34 H -0.000108 -0.000680 -0.000076 0.000010 0.000038 0.000977 35 H -0.000012 -0.000006 0.000000 0.000000 0.000001 0.000003 36 H 0.044443 0.015000 0.001628 0.002907 -0.024013 -0.000968 37 H -0.050113 -0.055538 -0.023821 -0.000669 0.031889 -0.021891 38 H -0.119644 0.604734 0.046300 0.073396 -0.086334 0.041769 39 H 0.066426 -0.052940 0.387060 -0.089377 0.049798 -0.031064 40 H 0.026061 -0.017329 0.048984 -0.067315 0.419126 -0.082865 41 H -0.107300 0.011433 -0.023449 0.023571 0.017742 0.459709 42 H -0.001846 -0.000479 -0.000232 0.000080 0.000600 0.002420 43 H -0.000146 0.002582 0.000713 -0.000141 -0.000464 -0.004743 31 32 33 34 35 36 1 S -0.010720 0.000156 -0.000784 0.033265 -0.000057 0.068896 2 F 0.000000 0.000409 -0.000032 -0.028988 -0.009723 -0.000258 3 F 0.000000 0.000211 0.000152 -0.002817 -0.002744 0.028357 4 O 0.000000 -0.000268 -0.001901 0.004798 -0.000499 0.017115 5 H 0.000017 -0.000345 -0.005922 -0.035488 0.000059 -0.000788 6 N 0.000000 -0.021762 -0.003865 0.001765 0.000332 -0.000195 7 N 0.000000 -0.064629 -0.005775 -0.001558 0.000714 -0.010702 8 N 0.000000 0.034573 -0.046971 0.039700 -0.001795 -0.010757 9 N -0.004043 -0.000010 0.000105 -0.001123 0.000008 -0.067510 10 N -0.332691 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.390199 -0.028444 -0.004630 -0.000680 0.000507 12 C 0.000000 -0.019359 0.403436 -0.000663 0.000413 -0.002445 13 C 0.000073 0.039542 0.087535 -0.095291 -0.002156 0.193214 14 C -0.000623 -0.017413 -0.018023 -0.142523 0.008768 -0.338997 15 C -0.000110 0.006054 -0.030058 -0.112537 -0.021209 -0.134190 16 C 0.000033 -0.008254 0.008503 0.435618 -0.005358 -0.027388 17 C 0.000002 0.009105 0.022990 -0.071311 -0.142772 0.030846 18 C 0.000001 -0.005928 0.000968 -0.060607 0.433241 0.009185 19 C -0.000017 -0.001077 -0.009083 0.069147 -0.081256 0.058734 20 C -0.000022 -0.006187 -0.012865 0.093542 0.082560 0.107237 21 C -0.000283 0.000569 -0.008355 0.071103 0.000415 0.146295 22 C 0.004196 0.000231 0.001788 0.032510 0.000316 0.040033 23 C 0.015027 0.000036 -0.000111 -0.011994 -0.000021 -0.061796 24 C 0.088559 0.000117 -0.000817 0.000831 -0.000149 0.000571 25 C -1.151987 0.000006 -0.000139 -0.000108 -0.000012 0.044443 26 C -0.607255 0.000003 -0.000006 -0.000680 -0.000006 0.015000 27 C 0.711166 0.000000 -0.000002 -0.000076 0.000000 0.001628 28 C -4.799925 0.000000 -0.000001 0.000010 0.000000 0.002907 29 C -0.054430 -0.000001 -0.000001 0.000038 0.000001 -0.024013 30 C -0.107077 -0.000005 -0.000075 0.000977 0.000003 -0.000968 31 C 13.125113 0.000000 0.000000 0.000000 0.000000 -0.000005 32 H 0.000000 0.668004 0.003669 -0.000415 -0.000447 0.000725 33 H 0.000000 0.003669 0.645975 -0.000660 0.000021 0.000273 34 H 0.000000 -0.000415 -0.000660 0.792350 0.002757 -0.005220 35 H 0.000000 -0.000447 0.000021 0.002757 0.683164 -0.000386 36 H -0.000005 0.000725 0.000273 -0.005220 -0.000386 0.906051 37 H 0.003045 -0.000001 0.000155 -0.000201 -0.000001 -0.003340 38 H 0.015765 0.000000 -0.000006 -0.000028 0.000000 0.001407 39 H -0.056468 0.000000 0.000000 0.000000 0.000000 -0.000106 40 H -0.026516 0.000000 0.000000 -0.000003 0.000000 0.000255 41 H 0.013204 -0.000002 -0.000025 0.000212 0.000004 -0.009776 42 H 0.000013 -0.002737 0.008701 0.006883 0.000189 -0.041653 43 H -0.000003 0.000592 -0.013418 -0.006215 0.000006 0.002526 37 38 39 40 41 42 1 S -0.237823 0.014025 -0.000130 -0.000561 0.008691 0.014165 2 F 0.000000 0.000000 0.000000 0.000000 0.000001 0.000152 3 F -0.000005 0.000005 0.000000 0.000001 0.000063 -0.021119 4 O 0.003171 -0.000237 0.000004 0.000006 -0.000383 0.015456 5 H 0.002290 -0.000150 0.000003 -0.000007 -0.000053 -0.003640 6 N 0.000001 0.000000 0.000000 0.000000 0.000003 -0.000680 7 N 0.000064 -0.000006 0.000000 0.000000 0.000046 0.022728 8 N 0.000160 -0.000029 0.000000 -0.000001 0.000100 0.024011 9 N 0.012722 0.003495 -0.000223 0.001286 -0.028183 0.001381 10 N 0.000006 -0.000097 -0.004656 -0.004372 -0.000287 0.000000 11 C -0.000030 0.000002 0.000000 0.000000 0.000000 -0.001215 12 C -0.000018 -0.000016 0.000000 0.000001 -0.000027 0.000942 13 C -0.003618 0.001545 -0.000045 0.000109 -0.004780 0.100113 14 C 0.036250 -0.015070 0.000668 0.001354 -0.018235 -0.131172 15 C 0.003380 -0.001466 0.000054 0.000327 -0.007141 -0.223320 16 C 0.003146 -0.000499 0.000013 0.000037 -0.000225 0.017758 17 C 0.000381 -0.000060 0.000002 0.000018 -0.000652 0.003110 18 C 0.000090 0.000003 0.000000 -0.000015 0.000247 0.011328 19 C 0.000079 -0.000075 0.000003 -0.000071 0.001915 0.011123 20 C 0.000191 0.000041 -0.000011 -0.000363 0.007138 0.109633 21 C 0.011548 -0.002011 0.000520 0.002677 -0.025272 0.184720 22 C 0.117201 -0.121975 0.010795 0.005693 0.034197 0.115511 23 C 0.666415 -0.123951 0.017195 0.004620 -0.015523 -0.007591 24 C -0.315042 0.027447 0.015832 0.004379 0.003625 0.015343 25 C -0.050113 -0.119644 0.066426 0.026061 -0.107300 -0.001846 26 C -0.055538 0.604734 -0.052940 -0.017329 0.011433 -0.000479 27 C -0.023821 0.046300 0.387060 0.048984 -0.023449 -0.000232 28 C -0.000669 0.073396 -0.089377 -0.067315 0.023571 0.000080 29 C 0.031889 -0.086334 0.049798 0.419126 0.017742 0.000600 30 C -0.021891 0.041769 -0.031064 -0.082865 0.459709 0.002420 31 C 0.003045 0.015765 -0.056468 -0.026516 0.013204 0.000013 32 H -0.000001 0.000000 0.000000 0.000000 -0.000002 -0.002737 33 H 0.000155 -0.000006 0.000000 0.000000 -0.000025 0.008701 34 H -0.000201 -0.000028 0.000000 -0.000003 0.000212 0.006883 35 H -0.000001 0.000000 0.000000 0.000000 0.000004 0.000189 36 H -0.003340 0.001407 -0.000106 0.000255 -0.009776 -0.041653 37 H 0.832671 -0.055517 0.003377 -0.000092 -0.002171 0.000099 38 H -0.055517 0.736102 -0.023971 0.001503 -0.001684 -0.000033 39 H 0.003377 -0.023971 0.641585 -0.000429 0.001583 0.000001 40 H -0.000092 0.001503 -0.000429 0.638441 -0.020960 -0.000015 41 H -0.002171 -0.001684 0.001583 -0.020960 0.698624 0.000517 42 H 0.000099 -0.000033 0.000001 -0.000015 0.000517 0.768220 43 H 0.000251 0.000160 -0.000006 0.000022 -0.000547 -0.053997 43 1 S -0.028197 2 F -0.000135 3 F 0.004313 4 O -0.003057 5 H -0.004941 6 N -0.000611 7 N 0.015418 8 N -0.054304 9 N -0.003563 10 N 0.000000 11 C -0.012901 12 C 0.002861 13 C 0.498381 14 C -0.001669 15 C 0.006991 16 C -0.008652 17 C 0.004308 18 C -0.005747 19 C -0.001902 20 C -0.050882 21 C 0.006181 22 C -0.037002 23 C 0.032604 24 C -0.020809 25 C -0.000146 26 C 0.002582 27 C 0.000713 28 C -0.000141 29 C -0.000464 30 C -0.004743 31 C -0.000003 32 H 0.000592 33 H -0.013418 34 H -0.006215 35 H 0.000006 36 H 0.002526 37 H 0.000251 38 H 0.000160 39 H -0.000006 40 H 0.000022 41 H -0.000547 42 H -0.053997 43 H 0.644151 Mulliken charges: 1 1 S -0.644032 2 F -0.309895 3 F -0.296606 4 O -0.454513 5 H 0.325106 6 N -0.503431 7 N -0.370643 8 N 0.373126 9 N -0.151571 10 N -0.313109 11 C 0.295869 12 C 0.399056 13 C -0.232173 14 C 1.187298 15 C 1.420261 16 C -0.120364 17 C -0.359399 18 C 0.381671 19 C -0.837295 20 C -0.716878 21 C -0.380433 22 C 0.727401 23 C 0.942380 24 C -0.566906 25 C 0.771791 26 C -0.443545 27 C -0.467150 28 C 1.194923 29 C -0.374090 30 C -0.056300 31 C -0.824039 32 H -0.005361 33 H 0.003067 34 H -0.002368 35 H 0.056299 36 H 0.064283 37 H 0.041310 38 H -0.014839 39 H 0.064508 40 H 0.066015 41 H -0.015949 42 H 0.054531 43 H 0.091995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.644032 2 F -0.309895 3 F -0.296606 4 O -0.129407 6 N -0.503431 7 N -0.370643 8 N 0.373126 9 N -0.151571 10 N -0.313109 11 C 0.290508 12 C 0.402123 13 C -0.085648 14 C 1.187298 15 C 1.420261 16 C -0.122732 17 C -0.359399 18 C 0.437969 19 C -0.837295 20 C -0.716878 21 C -0.316151 22 C 0.727401 23 C 0.983690 24 C -0.566906 25 C 0.771791 26 C -0.458384 27 C -0.402642 28 C 1.194923 29 C -0.308075 30 C -0.072249 31 C -0.824039 Electronic spatial extent (au): = 101950.7761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0539 Y= -13.7262 Z= 11.6983 Tot= 18.0657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.9653 YY= -391.6207 ZZ= -127.5897 XY= -13.2482 XZ= 51.4214 YZ= -19.1618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.0933 YY= -157.5621 ZZ= 106.4688 XY= -13.2482 XZ= 51.4214 YZ= -19.1618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.7728 YYY= -6685.7034 ZZZ= -4728.2430 XYY= -660.8447 XXY= -1430.7219 XXZ= -1136.1145 XZZ= 194.2207 YZZ= -2066.5647 YYZ= -2102.6680 XYZ= 238.9882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7574.7681 YYYY= -93940.6899 ZZZZ= -108794.5975 XXXY= -8528.9829 XXXZ= -5452.5090 YYYX= -12228.5578 YYYZ= -40283.7400 ZZZX= 238.2318 ZZZY= -50110.2257 XXYY= -12888.2324 XXZZ= -12336.3776 YYZZ= -35188.7151 XXYZ= -9041.7718 YYXZ= -1093.7008 ZZXY= 547.7700 N-N= 2.815120526254D+03 E-N=-9.741134854243D+03 KE= 1.747986445709D+03 1\1\GINC-JACEK-WORKSTATION\SP\RAPFD TD-FC\6-311++G(2d,3p)\C21H13F2N5O1 S1\JACOL\09-Jun-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_APFD_methanol_UV\ \0,1\S,0,2.180957,5.337365,7.760748\F,0,-0.066042,7.398047,1.235343\F, 0,2.942147,10.139561,4.857016\O,0,2.666532,5.910046,5.075316\H,0,1.718 434,5.731043,5.009365\N,0,4.865235,6.191039,1.580665\N,0,4.824045,8.20 9592,2.602578\N,0,4.673333,7.214963,3.505134\N,0,1.850564,7.717912,8.7 77709\N,0,-0.032896,9.146871,15.999022\C,0,4.938487,7.543799,1.468215\ C,0,4.689358,6.023483,2.878713\C,0,4.376278,7.505359,4.882713\C,0,2.86 6134,7.303582,5.167759\C,0,2.033761,8.086841,4.105547\C,0,1.298554,7.3 79805,3.150888\C,0,0.637127,8.089836,2.157712\C,0,0.641455,9.487224,2. 122823\C,0,1.402874,10.180586,3.049375\C,0,2.095903,9.476669,3.998305\ C,0,2.500625,7.834315,6.49618\C,0,2.165105,7.109388,7.622777\C,0,1.772 504,5.494021,9.386894\C,0,1.638496,6.841583,9.765051\C,0,1.282363,7.31 3067,11.110214\C,0,1.203102,6.432968,12.198679\C,0,0.863921,6.900468,1 3.459462\C,0,0.600377,8.264753,13.644641\C,0,0.679491,9.154792,12.5634 19\C,0,1.019004,8.676803,11.307928\C,0,0.251183,8.751054,14.943065\H,0 ,5.088388,8.053115,0.525969\H,0,4.570757,5.088809,3.405862\H,0,1.27347 ,6.296803,3.125761\H,0,0.008764,9.985276,1.387177\H,0,2.498175,8.91217 1,6.618065\H,0,1.633463,4.615553,10.003609\H,0,1.414537,5.37607,12.075 309\H,0,0.805131,6.217809,14.300515\H,0,0.474128,10.209544,12.713641\H ,0,1.082795,9.35478,10.46375\H,0,4.666259,8.535878,5.074827\H,0,4.9407 22,6.833356,5.533261\\Version=ES64L-G09RevD.01\HF=-1753.9866851\RMSD=3 .411e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 1 days 5 hours 3 minutes 30.3 seconds. File lengths (MBytes): RWF= 2022 Int= 0 D2E= 0 Chk= 311 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 9 05:47:10 2023.