Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/88586/Gau-2535.inp" -scrdir="/home/rzepa/run/88586/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2536. 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 26-Feb-2014 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6604544.cx1b/rwf ---------------------------------------------------------------------- # scrf(cpcm,solvent=chloroform) MN12L/6-311++G(d,p) td(nstates=250) in tegral=(acc2e=12,grid=ultrafine) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=9,16=1,25=1,30=1,70=2101,72=7,74=-68,75=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=7,87=12/2; 8/6=1,10=2,87=12,108=250/1; 9/41=250,42=1,70=2,87=12/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 0 1.47244 -0.79073 -0.41083 6 0 2.06887 0.37384 0.06165 7 0 0.07759 -0.59728 -0.51277 6 0 -0.26873 0.69778 0.10708 6 0 1.05328 1.50159 0.17994 6 0 -0.88416 -1.5456 -0.22264 6 0 -2.04152 -0.78744 0.47808 7 0 -2.48558 0.25614 -0.44576 6 0 -1.52237 1.18829 -0.66643 8 0 -1.62133 2.16996 -1.36994 8 0 -0.8262 -2.72836 -0.44794 6 0 -3.13041 -1.6617 1.0361 6 0 -3.7399 0.21494 -1.17206 1 0 -3.87941 -1.06058 1.55249 1 0 -2.70192 -2.37673 1.7385 1 0 -3.78732 -0.66134 -1.82333 1 0 -3.79184 1.11474 -1.78287 1 0 -4.58591 0.20431 -0.48347 16 0 -1.05156 0.17027 1.71963 6 0 2.19707 -1.93743 -0.69052 6 0 3.57256 -1.89469 -0.46479 6 0 3.43525 0.40414 0.27649 6 0 4.18701 -0.7421 0.0154 1 0 1.71155 -2.82977 -1.06166 1 0 4.16824 -2.77726 -0.66787 1 0 5.25747 -0.73283 0.18435 1 0 3.91719 1.30446 0.64235 1 0 -3.61259 -2.22221 0.23282 6 0 1.24786 2.43611 -1.03087 1 0 1.11132 1.90506 -1.97504 1 0 0.54996 3.2714 -1.00238 1 0 2.26943 2.8229 -1.00032 6 0 1.18083 2.31002 1.47152 1 0 2.1357 2.84036 1.48098 1 0 0.38492 3.05582 1.53879 1 0 1.14573 1.67031 2.35677 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472441 -0.790734 -0.410829 2 6 0 2.068870 0.373840 0.061654 3 7 0 0.077594 -0.597280 -0.512767 4 6 0 -0.268731 0.697777 0.107075 5 6 0 1.053282 1.501594 0.179938 6 6 0 -0.884163 -1.545596 -0.222643 7 6 0 -2.041518 -0.787437 0.478082 8 7 0 -2.485580 0.256137 -0.445764 9 6 0 -1.522365 1.188294 -0.666432 10 8 0 -1.621327 2.169965 -1.369943 11 8 0 -0.826199 -2.728359 -0.447944 12 6 0 -3.130412 -1.661696 1.036099 13 6 0 -3.739902 0.214943 -1.172055 14 1 0 -3.879408 -1.060582 1.552487 15 1 0 -2.701920 -2.376731 1.738495 16 1 0 -3.787320 -0.661335 -1.823332 17 1 0 -3.791838 1.114737 -1.782865 18 1 0 -4.585906 0.204308 -0.483473 19 16 0 -1.051555 0.170265 1.719626 20 6 0 2.197073 -1.937425 -0.690515 21 6 0 3.572559 -1.894685 -0.464792 22 6 0 3.435251 0.404143 0.276488 23 6 0 4.187010 -0.742101 0.015399 24 1 0 1.711545 -2.829765 -1.061663 25 1 0 4.168240 -2.777256 -0.667869 26 1 0 5.257471 -0.732826 0.184354 27 1 0 3.917187 1.304455 0.642350 28 1 0 -3.612585 -2.222209 0.232820 29 6 0 1.247856 2.436106 -1.030873 30 1 0 1.111321 1.905058 -1.975038 31 1 0 0.549957 3.271399 -1.002375 32 1 0 2.269431 2.822896 -1.000323 33 6 0 1.180826 2.310022 1.471522 34 1 0 2.135703 2.840358 1.480979 35 1 0 0.384917 3.055823 1.538787 36 1 0 1.145733 1.670305 2.356771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391115 0.000000 3 N 1.411883 2.288714 0.000000 4 C 2.348525 2.360376 1.476928 0.000000 5 C 2.404052 1.522248 2.416005 1.548919 0.000000 6 C 2.481696 3.533477 1.381467 2.349509 3.633336 7 C 3.624649 4.291534 2.347036 2.342281 3.860873 8 N 4.094275 4.584140 2.702345 2.327036 3.803447 9 C 3.598715 3.753720 2.402448 1.552584 2.729186 10 O 4.388284 4.346618 3.358382 2.485646 3.162655 11 O 3.006578 4.273728 2.315716 3.515284 4.671101 12 C 4.902900 5.667935 3.717966 3.823535 5.314387 13 C 5.362776 5.940464 3.958237 3.730728 5.143731 14 H 5.706988 6.297790 4.487515 4.268258 5.725388 15 H 4.955832 5.756551 3.995037 4.246709 5.618901 16 H 5.447660 6.238567 4.081574 4.237231 5.667696 17 H 5.764194 6.188625 4.417766 4.019703 5.241893 18 H 6.139947 6.679218 4.731980 4.385232 5.824389 19 S 3.439900 3.539402 2.616807 1.868530 2.928039 20 C 1.384997 2.433956 2.513916 3.696029 3.727304 21 C 2.373208 2.772081 3.728316 4.669411 4.277516 22 C 2.398491 1.383499 3.591606 3.719463 2.624404 23 C 2.748258 2.394573 4.145749 4.683512 3.857654 24 H 2.153695 3.413592 2.820474 4.210819 4.553631 25 H 3.358522 3.856030 4.637859 5.688858 5.360065 26 H 3.831977 3.377416 5.228334 5.708897 4.761077 27 H 3.387593 2.149309 4.437721 4.263389 2.907686 28 H 5.321738 6.248816 4.100453 4.441114 5.969910 29 C 3.293538 2.473989 3.292321 2.572304 1.541828 30 H 3.137587 2.722066 3.077097 2.774395 2.193188 31 H 4.207354 3.440218 3.928043 2.919702 2.187101 32 H 3.747135 2.676919 4.091389 3.490663 2.148924 33 C 3.639089 2.554437 3.688757 2.561692 1.529056 34 H 4.147732 2.846517 4.475287 3.501367 2.157923 35 H 4.447439 3.494374 4.201010 2.835037 2.169979 36 H 3.717938 2.792949 3.810133 2.829779 2.185317 6 7 8 9 10 6 C 0.000000 7 C 1.550900 0.000000 8 N 2.420860 1.462781 0.000000 9 C 2.842254 2.341569 1.358453 0.000000 10 O 3.957916 3.512547 2.294292 1.211775 0.000000 11 O 1.205425 2.470162 3.414786 3.984038 5.047365 12 C 2.577508 1.503796 2.507949 3.688749 4.769487 13 C 3.486564 2.571425 1.450007 2.473972 2.889573 14 H 3.515369 2.146344 2.769388 3.941662 4.906726 15 H 2.800194 2.133220 3.427796 4.459196 5.612710 16 H 3.431099 2.891407 2.105701 3.144768 3.593515 17 H 4.238660 3.434205 2.057023 2.530285 2.448495 18 H 4.102816 2.895178 2.101304 3.222885 3.665838 19 S 2.597038 1.854360 2.598599 2.636535 3.724094 20 C 3.141090 4.544639 5.176761 4.858489 5.649111 21 C 4.476926 5.799385 6.428643 5.958496 6.657111 22 C 4.765286 5.608520 5.966556 5.107049 5.603378 23 C 5.139948 6.245854 6.762589 6.065334 6.643499 24 H 3.015086 4.541740 5.245758 5.172928 6.016675 25 H 5.219386 6.620701 7.316018 6.936034 7.647679 26 H 6.208535 7.305101 7.831343 7.097937 7.626264 27 H 5.650130 6.317370 6.578631 5.595992 5.955969 28 H 2.847725 2.141723 2.805854 4.099903 5.081845 29 C 4.588321 4.846458 4.362701 3.060062 2.901381 30 H 4.354292 4.817439 4.242089 3.026963 2.811349 31 H 5.086071 5.038020 4.314639 2.957482 2.462263 32 H 5.443681 5.814161 5.431935 4.142599 3.962441 33 C 4.690433 4.578720 4.619195 3.624412 3.993194 34 H 5.590931 5.622800 5.634429 4.552159 4.763660 35 H 5.087854 4.667261 4.473973 3.462424 3.642866 36 H 4.595201 4.441682 4.800053 4.060891 4.668477 11 12 13 14 15 11 O 0.000000 12 C 2.941012 0.000000 13 C 4.204406 2.961283 0.000000 14 H 4.013140 1.090408 3.011570 0.000000 15 H 2.902152 1.090064 4.033049 1.775760 0.000000 16 H 3.864262 3.099774 1.092828 3.400593 4.099669 17 H 5.034522 4.011561 1.088768 3.982996 5.077228 18 H 4.768353 2.812389 1.090863 2.498844 3.892083 19 S 3.626454 2.853934 3.948547 3.088636 3.035004 20 C 3.134420 5.607078 6.333423 6.536324 5.485728 21 C 4.477094 6.872902 7.643483 7.765111 6.667528 22 C 5.338289 6.924784 7.322356 7.568212 6.894606 23 C 5.412224 7.445277 8.072293 8.217735 7.286867 24 H 2.612868 5.404585 6.245055 6.420478 5.246408 25 H 4.999518 7.577487 8.470311 8.523004 7.290412 26 H 6.433739 8.482031 9.148269 9.244554 8.274641 27 H 6.320763 7.656484 7.944187 8.198088 7.652793 28 H 2.912658 1.091752 2.815953 1.778227 1.766422 29 C 5.595821 6.342995 5.461797 6.722307 6.814215 30 H 5.249243 6.307216 5.199580 6.793072 6.831168 31 H 6.180477 6.483511 5.270067 6.701690 7.070251 32 H 6.380006 7.308686 6.553090 7.707559 7.697505 33 C 5.753067 5.878002 5.965854 6.080583 6.092015 34 H 6.595773 6.942505 6.960900 7.169659 7.119475 35 H 6.234634 5.904678 5.695033 5.927010 6.251487 36 H 5.577023 5.579590 6.200010 5.775522 5.618291 16 17 18 19 20 16 H 0.000000 17 H 1.776539 0.000000 18 H 1.783900 1.774217 0.000000 19 S 4.552858 4.546276 4.164906 0.000000 20 C 6.222912 6.809991 7.116087 4.561219 0.000000 21 C 7.585157 8.064011 8.424172 5.515263 1.394539 22 C 7.596711 7.548291 8.059555 4.718980 2.819773 23 C 8.183972 8.387110 8.837908 5.583849 2.426307 24 H 5.959844 6.809292 7.014114 4.936646 1.081554 25 H 8.312831 8.930491 9.249800 6.452462 2.142739 26 H 9.265212 9.443169 9.910413 6.555642 3.403306 27 H 8.324863 8.083732 8.647566 5.209156 3.904498 28 H 2.587397 3.902605 2.710796 3.807020 5.889463 29 C 5.964489 5.264031 6.270036 4.241058 4.488277 30 H 5.532275 4.970162 6.129903 4.619316 4.194464 31 H 5.912050 4.910350 6.004448 4.426190 5.471937 32 H 7.035726 6.345799 7.356615 5.046139 4.770940 33 C 6.660893 6.061941 6.442921 3.102199 4.873189 34 H 7.632989 6.983279 7.482504 4.164728 5.248463 35 H 6.521401 5.678597 6.076986 3.228405 5.760748 36 H 6.873487 6.467213 6.562608 2.735717 4.838076 21 22 23 24 25 21 C 0.000000 22 C 2.419289 0.000000 23 C 1.391612 1.395415 0.000000 24 H 2.166565 3.901278 3.412672 0.000000 25 H 1.083978 3.398585 2.146873 2.488610 0.000000 26 H 2.147146 2.149808 1.083752 4.303871 2.468279 27 H 3.402797 1.084748 2.157374 4.986010 4.294190 28 H 7.226357 7.521411 7.941768 5.512819 7.852424 29 C 4.947771 3.259258 4.453573 5.286336 5.986615 30 H 4.772482 3.566899 4.519862 4.859328 5.742605 31 H 6.009454 4.263985 5.511098 6.211039 7.056210 32 H 4.923465 2.973171 4.173488 5.680456 5.922643 33 C 5.210495 3.184794 4.524698 5.754659 6.275511 34 H 5.317068 3.012435 4.380616 6.228582 6.348728 35 H 6.219559 4.234306 5.585772 6.569812 7.294359 36 H 5.153626 3.342549 4.533331 5.679477 6.169667 26 27 28 29 30 26 H 0.000000 27 H 2.481257 0.000000 28 H 8.994360 8.324815 0.000000 29 C 5.253182 3.347482 6.849869 0.000000 30 H 5.367678 3.883855 6.650132 1.091834 0.000000 31 H 6.293078 4.232284 7.002299 1.088848 1.768641 32 H 4.793225 2.778334 7.846772 1.092774 1.770230 33 C 5.247357 3.030901 6.712100 2.506466 3.470966 34 H 4.918772 2.497195 7.760818 2.694641 3.724003 35 H 6.319029 4.043244 6.748570 2.780623 3.768141 36 H 5.234580 3.279336 6.504185 3.474624 4.338302 31 32 33 34 35 31 H 0.000000 32 H 1.777006 0.000000 33 C 2.728078 2.749203 0.000000 34 H 2.977824 2.484964 1.092308 0.000000 35 H 2.555624 3.170604 1.092801 1.764942 0.000000 36 H 3.768596 3.723069 1.092765 1.765241 1.779775 36 36 H 0.000000 Stoichiometry C15H16N2O2S Framework group C1[X(C15H16N2O2S)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472441 -0.790734 -0.410829 2 6 0 2.068870 0.373840 0.061654 3 7 0 0.077594 -0.597280 -0.512767 4 6 0 -0.268731 0.697777 0.107075 5 6 0 1.053282 1.501594 0.179938 6 6 0 -0.884163 -1.545596 -0.222643 7 6 0 -2.041518 -0.787437 0.478082 8 7 0 -2.485580 0.256137 -0.445764 9 6 0 -1.522365 1.188294 -0.666432 10 8 0 -1.621327 2.169965 -1.369943 11 8 0 -0.826199 -2.728359 -0.447944 12 6 0 -3.130412 -1.661696 1.036099 13 6 0 -3.739902 0.214943 -1.172055 14 1 0 -3.879408 -1.060582 1.552487 15 1 0 -2.701920 -2.376731 1.738495 16 1 0 -3.787320 -0.661335 -1.823332 17 1 0 -3.791838 1.114737 -1.782865 18 1 0 -4.585906 0.204308 -0.483473 19 16 0 -1.051555 0.170265 1.719626 20 6 0 2.197073 -1.937425 -0.690515 21 6 0 3.572559 -1.894685 -0.464792 22 6 0 3.435251 0.404143 0.276488 23 6 0 4.187010 -0.742101 0.015399 24 1 0 1.711545 -2.829765 -1.061663 25 1 0 4.168240 -2.777256 -0.667869 26 1 0 5.257471 -0.732826 0.184354 27 1 0 3.917187 1.304455 0.642350 28 1 0 -3.612585 -2.222209 0.232820 29 6 0 1.247856 2.436106 -1.030873 30 1 0 1.111321 1.905058 -1.975038 31 1 0 0.549957 3.271399 -1.002375 32 1 0 2.269431 2.822896 -1.000323 33 6 0 1.180826 2.310022 1.471522 34 1 0 2.135703 2.840358 1.480979 35 1 0 0.384917 3.055823 1.538787 36 1 0 1.145733 1.670305 2.356771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5683894 0.3055725 0.2481748 Standard basis: 6-311++G(d,p) (5D, 7F) There are 580 symmetry adapted cartesian basis functions of A symmetry. There are 560 symmetry adapted basis functions of A symmetry. 560 basis functions, 878 primitive gaussians, 580 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1824.2056870942 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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 on. ------------------------------------------------------------------------------ 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= 36. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 560 RedAO= T EigKep= 1.35D-06 NBF= 560 NBsUse= 556 1.00D-06 EigRej= 9.46D-07 NBFU= 556 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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 Petite list 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= 19157187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2046 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1892 632. Error on total polarization charges = 0.01366 SCF Done: E(RMN12L) = -1238.78820751 A.U. after 18 cycles NFock= 18 Conv=0.50D-08 -V/T= 2.0024 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: 25 556 NBasis= 560 NAE= 76 NBE= 76 NFC= 24 NFV= 0 NROrb= 532 NOA= 52 NOB= 52 NVA= 480 NVB= 480 **** Warning!!: The largest alpha MO coefficient is 0.98700869D+02 Would need an additional 24534400000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 19157187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2046 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1892 632. Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 1000 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 1000 NMult 0 NNew 1000 CISAX will form 1000 AO SS matrices at one time. New state 5 was old state 6 New state 6 was old state 5 New state 10 was old state 11 New state 11 was old state 12 New state 12 was old state 14 New state 13 was old state 15 New state 14 was old state 10 New state 15 was old state 16 New state 16 was old state 17 New state 17 was old state 18 New state 18 was old state 20 New state 20 was old state 21 New state 21 was old state 23 New state 23 was old state 24 New state 24 was old state 25 New state 25 was old state 27 New state 27 was old state 28 New state 28 was old state 29 New state 29 was old state 32 New state 32 was old state 33 New state 33 was old state 34 New state 34 was old state 35 New state 35 was old state 36 New state 36 was old state 37 New state 37 was old state 41 New state 39 was old state 40 New state 40 was old state 42 New state 41 was old state 45 New state 42 was old state 44 New state 44 was old state 46 New state 45 was old state 49 New state 46 was old state 47 New state 47 was old state 50 New state 48 was old state 51 New state 49 was old state 52 New state 50 was old state 53 New state 51 was old state 54 New state 52 was old state 55 New state 53 was old state 39 New state 54 was old state 58 New state 55 was old state 57 New state 57 was old state 60 New state 58 was old state 65 New state 60 was old state 61 New state 61 was old state 63 New state 63 was old state 64 New state 64 was old state 66 New state 65 was old state 67 New state 66 was old state 69 New state 67 was old state 68 New state 68 was old state 70 New state 69 was old state 75 New state 70 was old state 71 New state 71 was old state 72 New state 72 was old state 74 New state 73 was old state 77 New state 74 was old state 78 New state 75 was old state 79 New state 76 was old state 87 New state 77 was old state 80 New state 78 was old state 81 New state 79 was old state 73 New state 80 was old state 84 New state 81 was old state 83 New state 82 was old state 85 New state 83 was old state 88 New state 84 was old state 86 New state 85 was old state 90 New state 86 was old state 89 New state 87 was old state 91 New state 88 was old state 92 New state 89 was old state 82 New state 90 was old state 94 New state 91 was old state 93 New state 92 was old state 96 New state 93 was old state 95 New state 94 was old state 97 New state 95 was old state 98 New state 96 was old state 100 New state 97 was old state 99 New state 98 was old state 106 New state 99 was old state 101 New state 100 was old state 102 New state 101 was old state 104 New state 102 was old state 103 New state 103 was old state 105 New state 104 was old state 107 New state 105 was old state 108 New state 106 was old state 109 New state 107 was old state 116 New state 108 was old state 111 New state 109 was old state 113 New state 110 was old state 112 New state 111 was old state 110 New state 112 was old state 114 New state 113 was old state 118 New state 114 was old state 124 New state 116 was old state 117 New state 117 was old state 133 New state 118 was old state 119 New state 119 was old state 121 New state 121 was old state 122 New state 122 was old state 126 New state 123 was old state 125 New state 124 was old state 127 New state 125 was old state 128 New state 126 was old state 131 New state 127 was old state 132 New state 128 was old state 129 New state 129 was old state 130 New state 130 was old state 123 New state 131 was old state 134 New state 132 was old state 141 New state 133 was old state 135 New state 134 was old state 136 New state 135 was old state 137 New state 136 was old state 138 New state 137 was old state 143 New state 138 was old state 153 New state 139 was old state 142 New state 141 was old state 144 New state 142 was old state 145 New state 143 was old state 139 New state 144 was old state 146 New state 145 was old state 147 New state 146 was old state 149 New state 147 was old state 150 New state 148 was old state 155 New state 149 was old state 152 New state 150 was old state 148 New state 152 was old state 154 New state 153 was old state 159 New state 154 was old state 160 New state 155 was old state 157 New state 157 was old state 161 New state 158 was old state 162 New state 159 was old state 163 New state 160 was old state 158 New state 161 was old state 165 New state 162 was old state 164 New state 163 was old state 167 New state 164 was old state 166 New state 165 was old state 169 New state 166 was old state 168 New state 167 was old state 171 New state 168 was old state 175 New state 169 was old state 173 New state 170 was old state 174 New state 171 was old state 177 New state 173 was old state 170 New state 174 was old state 178 New state 175 was old state 180 New state 176 was old state 179 New state 177 was old state 182 New state 178 was old state 183 New state 179 was old state 192 New state 180 was old state 181 New state 181 was old state 176 New state 182 was old state 185 New state 183 was old state 186 New state 184 was old state 187 New state 185 was old state 188 New state 186 was old state 190 New state 187 was old state 189 New state 188 was old state 193 New state 189 was old state 191 New state 190 was old state 194 New state 191 was old state 198 New state 192 was old state 196 New state 193 was old state 195 New state 194 was old state 199 New state 195 was old state 200 New state 196 was old state 197 New state 197 was old state 203 New state 198 was old state 201 New state 199 was old state 202 New state 200 was old state 204 New state 201 was old state 206 New state 202 was old state 205 New state 203 was old state 210 New state 204 was old state 211 New state 205 was old state 208 New state 206 was old state 207 New state 207 was old state 221 New state 208 was old state 215 New state 209 was old state 212 New state 210 was old state 209 New state 211 was old state 213 New state 212 was old state 214 New state 213 was old state 216 New state 214 was old state 217 No map to state 215 New state 216 was old state 220 New state 217 was old state 219 New state 218 was old state 222 New state 219 was old state 223 New state 220 was old state 224 New state 221 was old state 228 New state 222 was old state 225 New state 223 was old state 226 New state 224 was old state 227 New state 225 was old state 218 New state 226 was old state 229 New state 227 was old state 230 New state 228 was old state 234 New state 229 was old state 233 New state 230 was old state 232 New state 231 was old state 236 New state 232 was old state 239 New state 233 was old state 240 New state 234 was old state 237 New state 236 was old state 243 New state 237 was old state 238 New state 238 was old state 246 New state 239 was old state 250 New state 240 was old state 242 New state 242 was old state 245 New state 243 was old state 249 New state 244 was old state 247 New state 245 was old state 244 New state 246 was old state 253 New state 247 was old state 248 New state 248 was old state 254 New state 249 was old state 251 New state 250 was old state 255 Iteration 2 Dimension 2000 NMult 1000 NNew 1000 New state 12 was old state 14 New state 13 was old state 12 New state 14 was old state 13 New state 18 was old state 19 New state 19 was old state 18 New state 23 was old state 25 New state 24 was old state 23 New state 25 was old state 24 New state 27 was old state 28 New state 28 was old state 27 New state 32 was old state 34 New state 33 was old state 32 New state 34 was old state 33 New state 44 was old state 45 New state 45 was old state 44 New state 47 was old state 49 New state 48 was old state 47 New state 49 was old state 48 New state 52 was old state 53 New state 53 was old state 52 New state 57 was old state 58 New state 58 was old state 57 New state 59 was old state 60 New state 60 was old state 59 New state 61 was old state 62 New state 62 was old state 61 New state 65 was old state 66 New state 66 was old state 65 New state 67 was old state 69 New state 68 was old state 67 New state 69 was old state 68 New state 75 was old state 77 New state 76 was old state 82 New state 77 was old state 75 New state 78 was old state 76 New state 79 was old state 78 New state 80 was old state 79 New state 81 was old state 80 New state 82 was old state 81 New state 86 was old state 89 New state 88 was old state 86 New state 89 was old state 88 New state 93 was old state 94 New state 94 was old state 93 New state 97 was old state 98 New state 98 was old state 97 New state 99 was old state 102 New state 100 was old state 99 New state 101 was old state 100 New state 102 was old state 103 New state 103 was old state 101 New state 104 was old state 105 New state 105 was old state 104 New state 108 was old state 111 New state 110 was old state 108 New state 111 was old state 110 New state 112 was old state 114 New state 113 was old state 112 New state 114 was old state 113 New state 115 was old state 117 New state 116 was old state 115 New state 117 was old state 116 New state 118 was old state 120 New state 119 was old state 118 New state 120 was old state 119 New state 124 was old state 125 New state 125 was old state 124 New state 126 was old state 127 New state 127 was old state 126 New state 131 was old state 132 New state 132 was old state 131 New state 133 was old state 137 New state 134 was old state 133 New state 135 was old state 134 New state 136 was old state 135 New state 137 was old state 136 New state 146 was old state 148 New state 147 was old state 146 New state 148 was old state 147 New state 153 was old state 156 New state 154 was old state 153 New state 155 was old state 154 New state 156 was old state 155 New state 158 was old state 159 New state 159 was old state 158 New state 162 was old state 163 New state 163 was old state 162 New state 164 was old state 165 New state 165 was old state 164 New state 166 was old state 170 New state 168 was old state 166 New state 169 was old state 168 New state 170 was old state 171 New state 171 was old state 169 New state 172 was old state 173 New state 173 was old state 172 New state 174 was old state 179 New state 177 was old state 174 New state 178 was old state 177 New state 179 was old state 180 New state 180 was old state 181 New state 181 was old state 178 New state 182 was old state 185 New state 183 was old state 182 New state 184 was old state 183 New state 185 was old state 184 New state 186 was old state 190 New state 187 was old state 186 New state 189 was old state 187 New state 190 was old state 189 New state 193 was old state 194 New state 194 was old state 193 New state 195 was old state 198 New state 196 was old state 195 New state 197 was old state 196 New state 198 was old state 197 New state 202 was old state 203 New state 203 was old state 204 New state 204 was old state 202 New state 206 was old state 208 New state 208 was old state 206 New state 209 was old state 212 New state 211 was old state 209 New state 212 was old state 214 New state 213 was old state 211 New state 214 was old state 213 New state 215 was old state 216 New state 216 was old state 217 New state 217 was old state 215 New state 219 was old state 220 New state 220 was old state 221 New state 221 was old state 219 New state 224 was old state 225 New state 225 was old state 226 New state 226 was old state 224 New state 228 was old state 229 New state 229 was old state 228 New state 230 was old state 231 New state 231 was old state 230 New state 234 was old state 236 New state 235 was old state 234 New state 236 was old state 235 New state 239 was old state 240 New state 240 was old state 239 New state 241 was old state 243 New state 242 was old state 241 New state 243 was old state 242 New state 244 was old state 245 New state 245 was old state 244 New state 249 was old state 250 New state 250 was old state 249 Iteration 3 Dimension 2250 NMult 2000 NNew 250 Iteration 4 Dimension 2481 NMult 2250 NNew 231 Iteration 5 Dimension 2704 NMult 2481 NNew 223 Iteration 6 Dimension 2909 NMult 2704 NNew 205 Iteration 7 Dimension 3044 NMult 2909 NNew 135 Iteration 8 Dimension 3110 NMult 3044 NNew 66 Iteration 9 Dimension 3139 NMult 3110 NNew 29 Iteration 10 Dimension 3146 NMult 3139 NNew 7 Iteration 11 Dimension 3148 NMult 3146 NNew 2 Convergence on energies, max DE= 3.19D-06. *********************************************************************** 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 -0.1841 -0.1158 -0.2196 0.0955 0.0091 2 -0.0951 0.0213 0.0555 0.0126 0.0013 3 0.1653 -0.2060 -0.1459 0.0910 0.0096 4 0.0004 -0.0323 0.0490 0.0034 0.0004 5 -0.0994 0.0623 -0.1871 0.0488 0.0054 6 0.1615 -0.0888 0.3390 0.1489 0.0166 7 -0.2972 -0.0564 0.0138 0.0917 0.0104 8 0.0583 -0.1329 -0.0878 0.0288 0.0033 9 -0.0277 -0.1172 -0.1541 0.0382 0.0044 10 0.2406 -0.0833 -0.1393 0.0842 0.0100 11 -0.2163 0.1643 0.1400 0.0934 0.0111 12 0.5916 -0.4035 -0.0152 0.5131 0.0612 13 0.0261 -0.0051 -0.0240 0.0013 0.0002 14 0.0552 0.1950 0.0082 0.0411 0.0049 15 0.1165 0.0686 0.0480 0.0206 0.0025 16 0.1478 0.0664 -0.0525 0.0290 0.0036 17 -0.0363 0.0090 -0.0341 0.0026 0.0003 18 0.7795 0.0742 0.0953 0.6222 0.0771 19 -0.0953 -0.0218 -0.0385 0.0110 0.0014 20 -0.5766 -0.2309 0.1303 0.4028 0.0504 21 -0.2112 -0.0124 -0.0755 0.0505 0.0064 22 0.1038 0.2747 -0.2375 0.1426 0.0181 23 0.6124 0.0185 -0.0392 0.3769 0.0480 24 -0.0828 0.0545 -0.0199 0.0102 0.0013 25 -0.0844 -0.0405 0.1172 0.0225 0.0029 26 0.0242 0.2020 0.1084 0.0532 0.0069 27 0.2079 0.0883 -0.0666 0.0554 0.0072 28 0.0552 -0.1252 0.0418 0.0205 0.0027 29 0.0348 0.2333 0.0773 0.0616 0.0081 30 0.0248 0.0016 -0.0057 0.0007 0.0001 31 -0.3288 -0.0237 0.1696 0.1374 0.0181 32 -0.0585 -0.1149 0.0391 0.0182 0.0024 33 -0.0101 0.0113 0.1834 0.0339 0.0045 34 -0.1651 -0.0273 0.2165 0.0749 0.0100 35 -0.0787 -0.0503 -0.0815 0.0154 0.0021 36 0.0739 0.1901 0.0056 0.0416 0.0056 37 0.0320 0.2631 0.1669 0.0981 0.0132 38 0.1336 -0.1642 -0.0098 0.0449 0.0061 39 -0.1842 0.0653 0.0229 0.0387 0.0053 40 -0.0089 -0.0488 -0.1368 0.0212 0.0029 41 -0.1107 0.0273 0.1116 0.0255 0.0035 42 -0.0510 -0.0302 -0.0530 0.0063 0.0009 43 -0.1797 0.0332 0.0291 0.0342 0.0047 44 0.0334 0.1092 -0.0840 0.0201 0.0028 45 -0.0098 -0.0467 -0.0427 0.0041 0.0006 46 -0.1015 -0.0589 -0.0924 0.0223 0.0031 47 -0.1249 -0.0581 0.0379 0.0204 0.0029 48 0.1264 -0.0742 -0.0087 0.0216 0.0030 49 -0.0249 -0.2719 0.0607 0.0782 0.0111 50 0.0175 -0.0044 -0.0193 0.0007 0.0001 51 -0.0696 0.0922 0.0054 0.0134 0.0019 52 0.0312 -0.1758 -0.1143 0.0449 0.0064 53 -0.0212 0.1673 0.0749 0.0341 0.0049 54 0.0599 0.1040 0.0363 0.0157 0.0023 55 -0.2218 -0.1263 -0.0419 0.0669 0.0097 56 -0.0882 0.1912 -0.0393 0.0459 0.0066 57 0.1550 -0.2388 -0.1817 0.1141 0.0165 58 -0.1591 -0.0749 0.0966 0.0403 0.0059 59 -0.3766 -0.1439 -0.1579 0.1875 0.0274 60 -0.0405 0.2510 -0.0737 0.0701 0.0102 61 -0.2035 0.0893 -0.0806 0.0559 0.0082 62 0.2165 0.0376 -0.0719 0.0535 0.0079 63 -0.2401 0.0483 -0.0043 0.0600 0.0089 64 0.1973 0.0549 -0.0125 0.0421 0.0062 65 -0.6632 -0.0519 -0.0824 0.4493 0.0669 66 0.1347 -0.0158 0.1292 0.0351 0.0052 67 -0.1505 0.1850 0.0120 0.0570 0.0086 68 0.2494 0.1059 0.0778 0.0795 0.0119 69 -0.0934 -0.0108 0.0703 0.0138 0.0021 70 0.0078 -0.0307 0.0465 0.0032 0.0005 71 0.2535 -0.3370 0.1015 0.1881 0.0286 72 -0.0446 -0.2560 -0.0459 0.0696 0.0106 73 0.5557 -0.1154 -0.0743 0.3276 0.0500 74 -0.4244 0.2946 0.1909 0.3034 0.0465 75 0.1524 -0.1056 -0.0856 0.0417 0.0064 76 -0.3324 0.0597 0.0650 0.1183 0.0182 77 -0.0106 -0.0348 0.0568 0.0045 0.0007 78 -0.1166 0.1138 -0.0481 0.0289 0.0045 79 -0.0684 -0.0624 -0.0239 0.0092 0.0014 80 0.3806 0.0696 -0.0460 0.1518 0.0235 81 0.0716 -0.0935 0.0674 0.0184 0.0029 82 0.2042 0.0749 0.0887 0.0552 0.0086 83 0.2016 -0.1228 0.1092 0.0676 0.0106 84 -0.1856 0.2017 0.0227 0.0756 0.0119 85 -0.2555 0.0163 0.0186 0.0659 0.0104 86 -0.3849 0.2552 0.2109 0.2578 0.0407 87 0.8557 -0.1311 0.1407 0.7692 0.1217 88 0.0354 -0.1025 -0.1228 0.0269 0.0043 89 0.0397 -0.1669 0.0263 0.0301 0.0048 90 0.0061 -0.1152 0.0605 0.0170 0.0027 91 -0.7706 0.0155 -0.0269 0.5947 0.0951 92 -0.0637 0.3375 0.1981 0.1572 0.0252 93 -0.3625 -0.1261 -0.1272 0.1635 0.0262 94 0.0215 0.0991 0.0015 0.0103 0.0017 95 0.2214 -0.0210 0.0623 0.0533 0.0086 96 -0.2263 0.0938 -0.2660 0.1308 0.0211 97 -0.4496 0.1494 0.0407 0.2261 0.0367 98 -0.1582 0.1443 0.1637 0.0727 0.0118 99 0.3540 -0.6527 -0.1908 0.5877 0.0959 100 -0.0617 -0.0934 -0.0015 0.0125 0.0021 101 0.0958 -0.0272 0.1051 0.0210 0.0034 102 0.0934 0.2223 0.1146 0.0713 0.0117 103 0.1163 0.3372 0.0848 0.1344 0.0221 104 0.3306 -0.0565 0.0558 0.1156 0.0190 105 -0.2855 0.1253 0.0014 0.0972 0.0161 106 -0.1460 0.3992 0.0095 0.1808 0.0299 107 -0.2649 -0.0586 -0.0745 0.0791 0.0131 108 -0.0494 -0.0273 0.0605 0.0068 0.0011 109 0.1525 -0.2054 -0.1788 0.0974 0.0163 110 -0.1063 0.0518 0.1606 0.0398 0.0067 111 -0.4148 0.0011 -0.1415 0.1921 0.0322 112 0.1603 -0.0545 -0.0017 0.0287 0.0048 113 -0.1411 0.0266 0.1417 0.0407 0.0068 114 0.1397 -0.0973 -0.0605 0.0326 0.0055 115 0.3493 -0.3643 -0.1159 0.2681 0.0453 116 0.0662 -0.1104 0.0963 0.0259 0.0044 117 0.0420 0.0463 0.0537 0.0068 0.0012 118 0.2010 -0.1043 -0.0175 0.0516 0.0088 119 -0.0539 0.0906 0.0065 0.0112 0.0019 120 0.0635 -0.0344 -0.0559 0.0083 0.0014 121 0.0807 0.1145 0.0248 0.0202 0.0035 122 0.0045 -0.0542 -0.1523 0.0261 0.0045 123 0.0861 0.1597 0.0940 0.0418 0.0072 124 0.0612 -0.0406 0.0504 0.0079 0.0014 125 -0.0003 -0.0436 -0.0150 0.0021 0.0004 126 0.0347 0.0932 0.0092 0.0100 0.0017 127 -0.0823 -0.0801 -0.1711 0.0424 0.0073 128 0.3214 0.3215 0.0301 0.2075 0.0359 129 -0.1414 -0.2681 0.1280 0.1082 0.0187 130 -0.2125 -0.1455 0.1950 0.1043 0.0181 131 -0.2119 -0.0903 0.0865 0.0606 0.0105 132 -0.2688 -0.0932 0.0345 0.0821 0.0143 133 -0.4399 -0.3631 0.0017 0.3254 0.0566 134 -0.1092 -0.0324 -0.0983 0.0226 0.0040 135 -0.0980 -0.0776 0.0403 0.0173 0.0030 136 -0.0529 0.2951 0.0418 0.0916 0.0160 137 0.0630 -0.0993 0.0582 0.0172 0.0030 138 0.0015 0.1238 -0.1286 0.0319 0.0056 139 0.0683 0.0481 0.1003 0.0170 0.0030 140 0.1226 -0.1421 -0.0800 0.0416 0.0074 141 0.0328 0.0064 -0.0944 0.0100 0.0018 142 0.0661 0.0692 0.0491 0.0116 0.0021 143 0.2554 -0.2017 -0.0210 0.1064 0.0189 144 -0.0828 -0.4013 -0.0797 0.1743 0.0311 145 -0.0804 0.1225 -0.0068 0.0215 0.0038 146 0.0718 -0.1313 -0.0121 0.0225 0.0040 147 0.0491 -0.1305 0.0000 0.0194 0.0035 148 -0.0272 0.1542 -0.0238 0.0251 0.0045 149 0.0134 0.1259 -0.1388 0.0353 0.0063 150 -0.0674 0.0482 0.0198 0.0073 0.0013 151 -0.0620 0.3115 0.1319 0.1183 0.0213 152 -0.0098 0.0482 -0.0440 0.0044 0.0008 153 0.1306 -0.6478 0.0447 0.4387 0.0793 154 -0.0013 0.1505 0.0983 0.0323 0.0059 155 -0.2132 0.0460 -0.1692 0.0762 0.0138 156 -0.1347 -0.0735 -0.0019 0.0235 0.0043 157 0.1144 0.0381 0.0375 0.0159 0.0029 158 -0.1820 -0.0253 0.0614 0.0375 0.0069 159 0.0406 0.0703 -0.0828 0.0134 0.0025 160 0.1435 0.0256 0.0076 0.0213 0.0039 161 -0.2410 0.0841 -0.0632 0.0692 0.0127 162 0.2041 -0.3803 -0.1812 0.2191 0.0402 163 -0.0346 -0.0261 0.0090 0.0020 0.0004 164 0.0487 0.0325 0.1382 0.0225 0.0041 165 0.0086 -0.2981 -0.1319 0.1063 0.0196 166 -0.0569 0.1823 0.1476 0.0582 0.0107 167 0.0312 0.0895 0.1510 0.0318 0.0059 168 0.2475 0.0988 -0.0519 0.0737 0.0136 169 0.1511 -0.0266 0.0152 0.0238 0.0044 170 0.2457 0.0954 -0.0342 0.0707 0.0131 171 0.0725 -0.1824 -0.1879 0.0738 0.0137 172 0.1351 0.2529 -0.0571 0.0854 0.0159 173 0.2243 0.4577 0.2135 0.3054 0.0568 174 -0.0803 -0.2461 -0.2496 0.1293 0.0240 175 -0.1443 -0.2772 0.0004 0.0977 0.0182 176 -0.1733 0.3169 -0.0765 0.1363 0.0254 177 0.0758 -0.0217 -0.0334 0.0073 0.0014 178 -0.1165 -0.0553 -0.0449 0.0186 0.0035 179 0.1667 0.0667 -0.1341 0.0502 0.0094 180 0.0389 -0.0497 -0.0941 0.0128 0.0024 181 0.0752 0.0704 0.1519 0.0337 0.0063 182 -0.1500 -0.1550 -0.2799 0.1249 0.0235 183 0.0064 -0.0844 -0.0266 0.0079 0.0015 184 0.0223 0.1254 -0.0752 0.0219 0.0041 185 -0.0504 -0.0820 -0.1921 0.0461 0.0087 186 0.0788 0.3030 0.1274 0.1143 0.0216 187 0.1910 0.0252 -0.0535 0.0400 0.0076 188 0.0753 -0.1239 -0.0209 0.0214 0.0041 189 -0.1589 -0.0186 -0.0529 0.0284 0.0054 190 0.1520 0.1046 0.0852 0.0413 0.0078 191 0.0389 -0.0295 0.0229 0.0029 0.0006 192 -0.1640 0.0264 0.2366 0.0836 0.0159 193 0.1843 0.3196 0.0880 0.1438 0.0274 194 -0.0793 -0.1802 0.1839 0.0726 0.0139 195 0.0920 0.1126 -0.0366 0.0225 0.0043 196 0.0070 0.2005 0.1419 0.0604 0.0115 197 0.2342 0.3466 -0.0546 0.1779 0.0341 198 0.0817 -0.3770 0.0683 0.1535 0.0294 199 -0.0134 0.2979 -0.0162 0.0892 0.0171 200 -0.1143 -0.0828 -0.0914 0.0283 0.0054 201 -0.1899 -0.2348 -0.0210 0.0916 0.0177 202 -0.0243 -0.1343 0.0603 0.0223 0.0043 203 -0.0738 -0.0530 -0.0990 0.0181 0.0035 204 -0.0674 0.0243 -0.1804 0.0377 0.0073 205 -0.0108 -0.1562 -0.0018 0.0245 0.0047 206 -0.1515 0.0682 -0.0691 0.0324 0.0063 207 0.0354 0.1804 -0.0049 0.0338 0.0066 208 0.0117 0.0099 0.0587 0.0037 0.0007 209 0.0133 -0.1557 0.0988 0.0342 0.0066 210 -0.0180 -0.2057 -0.0558 0.0458 0.0089 211 0.0899 -0.0173 -0.0702 0.0133 0.0026 212 0.1793 -0.0176 -0.0222 0.0330 0.0064 213 0.0739 -0.1144 0.0235 0.0191 0.0037 214 -0.3374 -0.0211 0.0957 0.1235 0.0241 215 0.0224 0.1035 -0.0023 0.0112 0.0022 216 0.0611 0.0835 0.0001 0.0107 0.0021 217 -0.0629 0.0703 -0.0686 0.0136 0.0027 218 0.0256 -0.0291 0.0899 0.0096 0.0019 219 0.0907 0.0221 -0.0107 0.0088 0.0017 220 0.0592 -0.2764 0.0326 0.0810 0.0159 221 -0.0342 -0.0152 0.0823 0.0082 0.0016 222 -0.1120 0.0174 0.0445 0.0148 0.0029 223 -0.0271 0.0215 0.0511 0.0038 0.0007 224 0.0275 -0.0766 0.0144 0.0068 0.0013 225 0.0854 -0.0653 -0.1045 0.0225 0.0044 226 -0.2863 0.0238 0.0277 0.0833 0.0164 227 -0.1306 -0.1266 0.1628 0.0596 0.0118 228 -0.0524 -0.0871 0.0085 0.0104 0.0021 229 -0.2003 -0.1998 -0.1181 0.0940 0.0186 230 -0.1062 0.3044 -0.0774 0.1099 0.0218 231 0.0296 0.0446 -0.0203 0.0033 0.0006 232 -0.1174 0.1148 0.0054 0.0270 0.0054 233 -0.0849 0.0513 0.0415 0.0116 0.0023 234 -0.0405 0.1784 0.0038 0.0335 0.0067 235 0.0497 -0.0090 -0.0905 0.0107 0.0021 236 -0.0114 -0.1405 0.0306 0.0208 0.0041 237 0.1010 0.1381 0.0707 0.0343 0.0068 238 0.0926 -0.0653 0.0599 0.0164 0.0033 239 -0.0818 -0.0717 0.0074 0.0119 0.0024 240 -0.0380 -0.0257 0.1191 0.0163 0.0033 241 -0.0970 -0.1340 0.1141 0.0404 0.0081 242 -0.1231 -0.2461 0.1035 0.0864 0.0173 243 0.0984 -0.0817 -0.0091 0.0164 0.0033 244 -0.1264 0.0569 0.0323 0.0203 0.0041 245 0.0344 -0.1268 0.1250 0.0329 0.0066 246 -0.0413 -0.1597 0.0598 0.0308 0.0062 247 0.1881 0.0359 0.0114 0.0368 0.0074 248 -0.0138 0.1398 0.0381 0.0212 0.0043 249 -0.0791 0.0028 0.1459 0.0275 0.0055 250 0.1408 -0.0761 -0.0576 0.0289 0.0058 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0223 0.0146 0.0300 0.0016 0.0075 2 0.0147 -0.0034 -0.0081 0.0003 0.0013 3 -0.0259 0.0282 0.0226 0.0020 0.0083 4 0.0009 0.0058 -0.0092 0.0001 0.0005 5 0.0154 -0.0095 0.0292 0.0012 0.0047 6 -0.0256 0.0119 -0.0517 0.0035 0.0138 7 0.0457 0.0084 -0.0017 0.0022 0.0085 8 -0.0106 0.0222 0.0136 0.0008 0.0031 9 0.0041 0.0193 0.0247 0.0010 0.0038 10 -0.0383 0.0133 0.0246 0.0022 0.0084 11 0.0360 -0.0264 -0.0241 0.0026 0.0097 12 -0.0986 0.0684 0.0021 0.0144 0.0537 13 -0.0038 0.0003 0.0056 0.0000 0.0002 14 -0.0098 -0.0334 -0.0009 0.0012 0.0045 15 -0.0196 -0.0124 -0.0065 0.0006 0.0021 16 -0.0251 -0.0109 0.0102 0.0009 0.0031 17 0.0061 -0.0013 0.0056 0.0001 0.0003 18 -0.1341 -0.0130 -0.0172 0.0185 0.0662 19 0.0161 0.0041 0.0082 0.0003 0.0012 20 0.1004 0.0412 -0.0226 0.0123 0.0437 21 0.0359 0.0018 0.0148 0.0015 0.0053 22 -0.0176 -0.0475 0.0415 0.0043 0.0150 23 -0.1092 -0.0022 0.0072 0.0120 0.0418 24 0.0142 -0.0091 0.0028 0.0003 0.0010 25 0.0149 0.0071 -0.0203 0.0007 0.0024 26 -0.0048 -0.0367 -0.0203 0.0018 0.0061 27 -0.0369 -0.0171 0.0111 0.0018 0.0061 28 -0.0132 0.0227 -0.0072 0.0007 0.0025 29 -0.0066 -0.0423 -0.0152 0.0021 0.0070 30 -0.0035 0.0000 0.0000 0.0000 0.0000 31 0.0587 0.0036 -0.0325 0.0045 0.0152 32 0.0134 0.0212 -0.0081 0.0007 0.0023 33 0.0008 -0.0005 -0.0367 0.0014 0.0045 34 0.0317 0.0046 -0.0411 0.0027 0.0091 35 0.0142 0.0092 0.0145 0.0005 0.0016 36 -0.0134 -0.0354 -0.0006 0.0014 0.0047 37 -0.0066 -0.0497 -0.0314 0.0035 0.0116 38 -0.0250 0.0304 0.0006 0.0015 0.0051 39 0.0362 -0.0127 -0.0031 0.0015 0.0048 40 0.0015 0.0095 0.0254 0.0007 0.0024 41 0.0217 -0.0044 -0.0221 0.0010 0.0032 42 0.0122 0.0051 0.0078 0.0002 0.0008 43 0.0367 -0.0081 -0.0068 0.0015 0.0047 44 -0.0053 -0.0195 0.0149 0.0006 0.0020 45 0.0009 0.0098 0.0091 0.0002 0.0006 46 0.0196 0.0109 0.0197 0.0009 0.0028 47 0.0261 0.0111 -0.0094 0.0009 0.0028 48 -0.0215 0.0146 0.0017 0.0007 0.0021 49 0.0041 0.0542 -0.0138 0.0031 0.0099 50 -0.0060 0.0008 0.0049 0.0001 0.0002 51 0.0143 -0.0174 -0.0021 0.0005 0.0016 52 -0.0045 0.0372 0.0223 0.0019 0.0059 53 0.0068 -0.0348 -0.0148 0.0015 0.0046 54 -0.0119 -0.0193 -0.0096 0.0006 0.0019 55 0.0457 0.0236 0.0072 0.0027 0.0083 56 0.0169 -0.0384 0.0092 0.0018 0.0057 57 -0.0341 0.0488 0.0373 0.0049 0.0151 58 0.0313 0.0136 -0.0194 0.0015 0.0047 59 0.0779 0.0290 0.0324 0.0080 0.0242 60 0.0076 -0.0491 0.0140 0.0027 0.0081 61 0.0425 -0.0180 0.0163 0.0024 0.0072 62 -0.0435 -0.0100 0.0149 0.0022 0.0067 63 0.0489 -0.0090 -0.0014 0.0025 0.0074 64 -0.0392 -0.0109 0.0008 0.0017 0.0050 65 0.1367 0.0123 0.0184 0.0192 0.0573 66 -0.0302 0.0027 -0.0278 0.0017 0.0050 67 0.0331 -0.0399 -0.0026 0.0027 0.0080 68 -0.0524 -0.0230 -0.0185 0.0036 0.0107 69 0.0202 0.0031 -0.0149 0.0006 0.0019 70 -0.0001 0.0091 -0.0121 0.0002 0.0007 71 -0.0583 0.0728 -0.0209 0.0091 0.0267 72 0.0108 0.0552 0.0104 0.0033 0.0096 73 -0.1176 0.0243 0.0160 0.0147 0.0428 74 0.0911 -0.0608 -0.0408 0.0137 0.0396 75 -0.0336 0.0239 0.0183 0.0020 0.0059 76 0.0693 -0.0121 -0.0142 0.0051 0.0149 77 0.0019 0.0052 -0.0120 0.0002 0.0005 78 0.0257 -0.0265 0.0108 0.0015 0.0043 79 0.0142 0.0130 0.0067 0.0004 0.0012 80 -0.0819 -0.0143 0.0112 0.0070 0.0202 81 -0.0154 0.0210 -0.0156 0.0009 0.0026 82 -0.0454 -0.0158 -0.0205 0.0027 0.0078 83 -0.0450 0.0298 -0.0238 0.0035 0.0099 84 0.0428 -0.0458 -0.0056 0.0040 0.0112 85 0.0570 -0.0040 -0.0033 0.0033 0.0093 86 0.0876 -0.0559 -0.0471 0.0130 0.0366 87 -0.1869 0.0287 -0.0310 0.0367 0.1032 88 -0.0084 0.0244 0.0273 0.0014 0.0040 89 -0.0096 0.0360 -0.0065 0.0014 0.0040 90 -0.0015 0.0256 -0.0140 0.0009 0.0024 91 0.1721 -0.0054 0.0054 0.0297 0.0825 92 0.0118 -0.0737 -0.0446 0.0076 0.0209 93 0.0802 0.0298 0.0293 0.0082 0.0227 94 -0.0029 -0.0224 -0.0006 0.0005 0.0014 95 -0.0499 0.0049 -0.0152 0.0027 0.0076 96 0.0508 -0.0217 0.0613 0.0068 0.0187 97 0.1021 -0.0344 -0.0112 0.0117 0.0321 98 0.0380 -0.0340 -0.0383 0.0041 0.0111 99 -0.0810 0.1508 0.0457 0.0314 0.0855 100 0.0141 0.0210 0.0005 0.0006 0.0017 101 -0.0213 0.0070 -0.0262 0.0012 0.0032 102 -0.0204 -0.0497 -0.0259 0.0036 0.0096 103 -0.0276 -0.0805 -0.0195 0.0076 0.0206 104 -0.0789 0.0126 -0.0129 0.0066 0.0177 105 0.0667 -0.0289 -0.0014 0.0053 0.0142 106 0.0344 -0.0934 -0.0036 0.0099 0.0267 107 0.0598 0.0130 0.0187 0.0041 0.0110 108 0.0105 0.0074 -0.0146 0.0004 0.0010 109 -0.0340 0.0477 0.0411 0.0051 0.0136 110 0.0295 -0.0157 -0.0391 0.0026 0.0070 111 0.0959 0.0001 0.0345 0.0104 0.0275 112 -0.0369 0.0116 0.0017 0.0015 0.0040 113 0.0310 -0.0054 -0.0364 0.0023 0.0061 114 -0.0359 0.0239 0.0139 0.0021 0.0054 115 -0.0800 0.0864 0.0258 0.0145 0.0383 116 -0.0186 0.0270 -0.0253 0.0017 0.0045 117 -0.0090 -0.0101 -0.0132 0.0004 0.0009 118 -0.0472 0.0238 0.0040 0.0028 0.0074 119 0.0131 -0.0222 -0.0014 0.0007 0.0017 120 -0.0156 0.0083 0.0130 0.0005 0.0012 121 -0.0180 -0.0286 -0.0062 0.0012 0.0031 122 -0.0015 0.0121 0.0379 0.0016 0.0041 123 -0.0167 -0.0402 -0.0250 0.0025 0.0065 124 -0.0175 0.0100 -0.0111 0.0005 0.0014 125 0.0021 0.0098 0.0070 0.0001 0.0004 126 -0.0087 -0.0208 -0.0001 0.0005 0.0013 127 0.0206 0.0152 0.0443 0.0026 0.0067 128 -0.0785 -0.0778 -0.0073 0.0123 0.0315 129 0.0305 0.0653 -0.0307 0.0061 0.0157 130 0.0533 0.0353 -0.0497 0.0065 0.0168 131 0.0511 0.0208 -0.0212 0.0035 0.0089 132 0.0648 0.0241 -0.0108 0.0049 0.0125 133 0.1078 0.0877 -0.0011 0.0193 0.0493 134 0.0286 0.0071 0.0252 0.0015 0.0038 135 0.0219 0.0185 -0.0109 0.0009 0.0024 136 0.0112 -0.0706 -0.0111 0.0052 0.0133 137 -0.0160 0.0251 -0.0162 0.0011 0.0029 138 0.0027 -0.0297 0.0319 0.0019 0.0048 139 -0.0150 -0.0103 -0.0247 0.0009 0.0024 140 -0.0303 0.0358 0.0202 0.0026 0.0065 141 -0.0070 0.0028 0.0216 0.0005 0.0013 142 -0.0166 -0.0171 -0.0147 0.0008 0.0020 143 -0.0637 0.0550 0.0081 0.0072 0.0179 144 0.0194 0.1004 0.0215 0.0109 0.0272 145 0.0147 -0.0344 0.0040 0.0014 0.0035 146 -0.0223 0.0294 0.0029 0.0014 0.0034 147 -0.0086 0.0326 0.0006 0.0011 0.0028 148 0.0056 -0.0393 0.0082 0.0016 0.0041 149 -0.0029 -0.0307 0.0370 0.0023 0.0057 150 0.0178 -0.0120 -0.0055 0.0005 0.0012 151 0.0178 -0.0766 -0.0344 0.0074 0.0182 152 0.0023 -0.0116 0.0114 0.0003 0.0007 153 -0.0328 0.1636 -0.0115 0.0280 0.0688 154 0.0015 -0.0387 -0.0250 0.0021 0.0052 155 0.0545 -0.0127 0.0426 0.0049 0.0121 156 0.0340 0.0188 0.0024 0.0015 0.0037 157 -0.0275 -0.0094 -0.0106 0.0010 0.0023 158 0.0464 0.0045 -0.0177 0.0025 0.0061 159 -0.0089 -0.0189 0.0236 0.0010 0.0024 160 -0.0382 -0.0069 -0.0012 0.0015 0.0037 161 0.0604 -0.0210 0.0172 0.0044 0.0106 162 -0.0535 0.0950 0.0471 0.0141 0.0341 163 0.0082 0.0094 -0.0041 0.0002 0.0004 164 -0.0165 -0.0080 -0.0360 0.0016 0.0039 165 -0.0016 0.0754 0.0333 0.0068 0.0164 166 0.0131 -0.0456 -0.0372 0.0036 0.0088 167 -0.0101 -0.0198 -0.0376 0.0019 0.0046 168 -0.0653 -0.0221 0.0126 0.0049 0.0118 169 -0.0396 0.0040 -0.0046 0.0016 0.0039 170 -0.0662 -0.0263 0.0091 0.0052 0.0124 171 -0.0170 0.0479 0.0491 0.0050 0.0120 172 -0.0386 -0.0658 0.0144 0.0060 0.0144 173 -0.0595 -0.1190 -0.0568 0.0209 0.0501 174 0.0217 0.0630 0.0649 0.0087 0.0207 175 0.0344 0.0741 -0.0052 0.0067 0.0160 176 0.0451 -0.0839 0.0212 0.0095 0.0227 177 -0.0179 0.0047 0.0094 0.0004 0.0010 178 0.0294 0.0123 0.0115 0.0011 0.0027 179 -0.0429 -0.0198 0.0363 0.0036 0.0084 180 -0.0113 0.0118 0.0252 0.0009 0.0021 181 -0.0183 -0.0174 -0.0415 0.0024 0.0056 182 0.0391 0.0394 0.0744 0.0086 0.0204 183 -0.0029 0.0233 0.0063 0.0006 0.0014 184 -0.0063 -0.0316 0.0193 0.0014 0.0033 185 0.0127 0.0218 0.0511 0.0032 0.0076 186 -0.0205 -0.0817 -0.0333 0.0082 0.0193 187 -0.0500 -0.0056 0.0134 0.0027 0.0064 188 -0.0204 0.0334 0.0057 0.0016 0.0037 189 0.0418 0.0042 0.0142 0.0020 0.0046 190 -0.0384 -0.0248 -0.0206 0.0025 0.0059 191 -0.0128 0.0078 -0.0061 0.0003 0.0006 192 0.0427 -0.0079 -0.0635 0.0059 0.0138 193 -0.0493 -0.0851 -0.0237 0.0102 0.0239 194 0.0189 0.0465 -0.0501 0.0050 0.0117 195 -0.0250 -0.0289 0.0096 0.0016 0.0036 196 -0.0051 -0.0534 -0.0377 0.0043 0.0100 197 -0.0620 -0.0935 0.0131 0.0128 0.0296 198 -0.0221 0.1008 -0.0218 0.0111 0.0258 199 0.0077 -0.0845 0.0065 0.0072 0.0168 200 0.0269 0.0180 0.0261 0.0017 0.0040 201 0.0490 0.0611 0.0061 0.0062 0.0142 202 0.0064 0.0377 -0.0172 0.0018 0.0041 203 0.0204 0.0133 0.0267 0.0013 0.0030 204 0.0194 -0.0061 0.0491 0.0028 0.0065 205 0.0023 0.0430 0.0007 0.0019 0.0043 206 0.0414 -0.0183 0.0188 0.0024 0.0055 207 -0.0096 -0.0505 -0.0003 0.0026 0.0060 208 -0.0024 -0.0014 -0.0162 0.0003 0.0006 209 -0.0043 0.0396 -0.0279 0.0024 0.0054 210 0.0043 0.0543 0.0139 0.0032 0.0072 211 -0.0242 0.0050 0.0184 0.0010 0.0022 212 -0.0515 0.0049 0.0058 0.0027 0.0062 213 -0.0168 0.0286 -0.0060 0.0011 0.0026 214 0.0978 0.0024 -0.0288 0.0104 0.0237 215 -0.0082 -0.0280 0.0033 0.0009 0.0020 216 -0.0178 -0.0219 -0.0013 0.0008 0.0018 217 0.0181 -0.0203 0.0185 0.0011 0.0025 218 -0.0083 0.0102 -0.0249 0.0008 0.0018 219 -0.0242 -0.0073 0.0038 0.0007 0.0015 220 -0.0153 0.0765 -0.0092 0.0062 0.0140 221 0.0097 0.0052 -0.0255 0.0008 0.0017 222 0.0317 -0.0079 -0.0116 0.0012 0.0027 223 0.0069 -0.0066 -0.0153 0.0003 0.0007 224 -0.0072 0.0194 -0.0024 0.0004 0.0010 225 -0.0236 0.0161 0.0311 0.0018 0.0040 226 0.0784 -0.0105 -0.0039 0.0063 0.0141 227 0.0368 0.0349 -0.0450 0.0046 0.0104 228 0.0170 0.0252 -0.0034 0.0009 0.0021 229 0.0542 0.0528 0.0339 0.0069 0.0154 230 0.0305 -0.0844 0.0218 0.0085 0.0191 231 -0.0101 -0.0130 0.0045 0.0003 0.0007 232 0.0382 -0.0310 -0.0005 0.0024 0.0054 233 0.0258 -0.0127 -0.0123 0.0010 0.0022 234 0.0141 -0.0518 0.0006 0.0029 0.0064 235 -0.0171 0.0002 0.0268 0.0010 0.0023 236 0.0032 0.0362 -0.0090 0.0014 0.0031 237 -0.0262 -0.0392 -0.0195 0.0026 0.0058 238 -0.0273 0.0165 -0.0190 0.0014 0.0031 239 0.0218 0.0189 -0.0018 0.0008 0.0019 240 0.0087 0.0055 -0.0344 0.0013 0.0029 241 0.0302 0.0338 -0.0339 0.0032 0.0071 242 0.0375 0.0699 -0.0301 0.0072 0.0160 243 -0.0321 0.0223 0.0028 0.0015 0.0034 244 0.0352 -0.0161 -0.0085 0.0016 0.0035 245 -0.0058 0.0364 -0.0374 0.0028 0.0061 246 0.0074 0.0447 -0.0205 0.0025 0.0055 247 -0.0557 -0.0082 -0.0025 0.0032 0.0070 248 0.0063 -0.0440 -0.0088 0.0021 0.0045 249 0.0279 0.0027 -0.0449 0.0028 0.0062 250 -0.0453 0.0213 0.0132 0.0027 0.0059 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.2884 -0.0598 0.5433 2 0.0044 0.0857 0.0710 3 0.2797 -0.4854 -0.3996 4 -0.0021 0.2492 0.0685 5 -0.1317 0.0803 -0.1391 6 0.3914 -0.7443 0.0179 7 -0.0158 -0.0315 0.0844 8 -0.0028 -0.0503 -0.1561 9 -0.0567 0.1875 0.0195 10 -0.1052 -0.1473 0.1919 11 0.0745 0.0459 -0.0988 12 -0.0696 -0.0119 0.5116 13 0.1114 0.1446 -0.1581 14 -0.0086 0.0490 -0.3555 15 -0.0469 -0.0363 -0.1065 16 0.0207 0.0044 -0.1391 17 -0.1205 0.0950 0.0959 18 -0.2013 0.3631 -0.5038 19 -0.1941 -0.0603 0.0789 20 -0.0089 -0.2043 0.5104 21 0.0200 -0.3710 0.4475 22 0.0493 0.1593 0.2632 23 0.1558 -0.1505 0.1125 24 0.1272 0.1049 0.3301 25 -0.1982 0.0577 -0.0172 26 0.0568 -0.2003 -0.0434 27 0.0238 0.1270 -0.0882 28 -0.0753 -0.1048 -0.1237 29 0.1955 -0.1095 -0.3755 30 -0.0368 -0.0789 0.0064 31 0.0050 -0.1235 0.0611 32 -0.0050 0.2717 0.2127 33 0.2087 0.1051 -0.0715 34 -0.0174 -0.0361 0.0583 35 0.0138 0.1054 0.0098 36 0.0267 0.0054 -0.2810 37 0.0756 0.1738 -0.4368 38 -0.0619 0.0146 0.0261 39 0.0698 -0.1873 -0.1745 40 0.0296 0.0039 -0.1170 41 -0.1535 -0.1048 0.2179 42 -0.0919 0.0996 -0.1370 43 -0.0552 0.0954 0.1359 44 -0.0633 0.2028 0.0474 45 -0.1219 -0.0690 0.1252 46 -0.0200 -0.1133 -0.1694 47 0.1290 -0.0087 0.1798 48 -0.0560 0.2220 0.2379 49 0.0514 -0.0336 0.3827 50 -0.0092 0.0006 -0.1087 51 -0.0137 -0.0186 -0.0267 52 -0.0009 -0.0151 0.1351 53 0.2840 0.1700 0.0017 54 0.0481 0.2351 -0.2531 55 -0.0583 -0.1656 0.0819 56 -0.0710 0.0846 -0.4008 57 0.0159 0.0703 0.1766 58 -0.0108 0.0044 0.2465 59 -0.1638 -0.2084 0.6089 60 0.1668 -0.2485 -0.0388 61 -0.4661 0.0537 -0.0879 62 0.2229 0.0165 -0.1821 63 0.0539 -0.2179 0.1897 64 0.0375 0.1119 0.0236 65 0.1815 -0.1999 0.3129 66 0.0550 0.0971 -0.3448 67 -0.1433 0.2497 -0.3538 68 -0.0850 -0.0731 -0.1921 69 0.1041 0.0452 0.0338 70 -0.0737 0.1633 0.0622 71 -0.3153 0.0127 -0.2518 72 -0.0143 0.0724 0.2791 73 0.0671 -0.1529 0.0973 74 -0.1121 0.1316 -0.0406 75 0.0067 -0.3993 0.5851 76 -0.0212 0.0210 -0.4777 77 0.0213 -0.0029 0.0907 78 0.0953 -0.0157 0.0016 79 0.0310 -0.1134 0.1112 80 -0.0491 0.2387 0.2207 81 -0.2498 0.1170 -0.0035 82 -0.1502 -0.1959 -0.0116 83 -0.3795 -0.1760 0.0296 84 0.0395 0.0281 0.0888 85 -0.1768 -0.4419 -0.1538 86 -0.2643 0.2039 0.1701 87 0.1506 0.2452 -0.1782 88 -0.0645 -0.1290 0.4468 89 -0.1319 0.0541 0.1466 90 0.1069 0.2549 -0.1509 91 -0.1843 -0.2127 0.3264 92 -0.1999 0.0724 -0.5371 93 -0.1260 -0.4417 0.3478 94 -0.0868 0.4290 -0.2473 95 0.1710 0.0247 -0.0869 96 0.1568 0.1217 0.1208 97 -0.0742 -0.0195 -0.0529 98 0.0143 0.0065 -0.3428 99 0.0108 -0.2760 0.8416 100 0.1169 -0.0860 0.2963 101 0.1389 0.0898 -0.0956 102 -0.1900 0.1029 -0.5144 103 -0.1370 0.1668 -0.7983 104 -0.1415 -0.0365 -0.0949 105 0.0679 0.0534 -0.1142 106 0.2614 0.3728 -0.1682 107 -0.3169 -0.2553 0.0946 108 0.0050 -0.0637 0.3916 109 -0.0167 0.2739 0.2798 110 0.0549 -0.0351 -0.0837 111 0.1597 0.1503 0.1180 112 -0.0636 -0.1128 0.1485 113 -0.0751 0.1952 -0.0147 114 -0.0287 -0.2301 0.3426 115 0.1126 0.0008 0.6732 116 0.0842 -0.0793 -0.2259 117 -0.0604 0.2228 -0.2282 118 -0.1156 0.1473 0.5680 119 -0.0797 0.0045 -0.1032 120 -0.1150 0.0123 -0.0800 121 0.0797 -0.0164 0.0260 122 -0.1302 0.2273 -0.2452 123 0.1187 0.2951 -0.0346 124 -0.0950 0.2447 0.0796 125 -0.3006 0.3128 -0.1660 126 -0.0799 -0.0601 -0.0994 127 -0.1505 -0.0673 -0.1207 128 0.0970 -0.0566 0.1310 129 -0.2317 0.1545 -0.1307 130 -0.1534 0.1093 -0.1532 131 0.0558 -0.0145 -0.1707 132 0.0590 0.0730 -0.5015 133 -0.2384 -0.1635 -0.0377 134 0.0195 -0.1754 0.0257 135 -0.0307 -0.0756 -0.0874 136 -0.0189 0.1585 -0.0351 137 -0.0903 0.1245 -0.1266 138 0.1175 -0.2478 0.1656 139 0.0208 0.0334 -0.1072 140 -0.2076 0.0870 0.2103 141 0.1071 0.0627 0.0372 142 -0.0046 -0.1305 0.0441 143 -0.2080 -0.2269 0.2561 144 0.0801 -0.1837 0.3950 145 0.0148 0.1722 -0.2156 146 0.0609 0.0306 0.1412 147 0.0025 -0.1577 0.1473 148 -0.0094 0.1675 -0.2394 149 0.2734 -0.2202 0.0276 150 0.0316 -0.0191 -0.0098 151 -0.0311 0.1795 -0.4541 152 0.1048 0.1059 -0.0518 153 0.0089 -0.1586 0.8883 154 -0.0318 0.0648 -0.3621 155 0.2712 -0.1245 0.1595 156 0.0419 -0.0539 -0.2274 157 -0.0911 0.0437 -0.1214 158 -0.0539 0.1514 -0.0726 159 0.0929 0.0887 0.1931 160 0.1673 -0.1476 0.1775 161 0.1888 -0.1369 -0.1807 162 -0.0035 -0.3846 0.6199 163 -0.0696 -0.0223 0.1673 164 0.0303 -0.3240 0.4008 165 -0.1110 -0.0561 0.2222 166 0.1150 0.1325 -0.0533 167 0.0205 -0.2324 -0.1491 168 0.0723 -0.2703 0.1273 169 0.1224 0.2898 0.2560 170 0.2607 -0.2752 0.0112 171 -0.2164 0.0020 -0.1505 172 0.1849 0.2521 -0.1470 173 0.0338 -0.0543 -0.0026 174 -0.0480 0.1604 0.0040 175 0.0056 0.1035 0.2310 176 0.3797 -0.3084 0.4677 177 -0.0473 -0.3578 0.1217 178 -0.1994 0.0355 0.2701 179 -0.2753 -0.0301 -0.0520 180 0.1572 0.0042 -0.0782 181 0.3098 0.3420 -0.0955 182 -0.1315 -0.2181 -0.0339 183 -0.0764 0.1284 0.1380 184 0.0430 0.1103 -0.1049 185 -0.0669 -0.2901 0.1594 186 0.2478 0.2091 0.0057 187 0.0409 0.0272 0.2426 188 -0.0262 -0.0962 0.2350 189 0.0308 -0.0579 0.0228 190 -0.2713 -0.1573 0.1290 191 -0.2055 0.0688 0.0841 192 -0.1226 0.0192 -0.5579 193 -0.0789 0.3153 -0.0598 194 -0.0195 -0.1607 -0.3518 195 0.0447 -0.2344 0.2643 196 0.0521 -0.2778 -0.2338 197 0.2315 -0.1051 0.2968 198 -0.0201 0.0987 -0.2064 199 0.1333 0.1094 -0.0624 200 -0.0911 -0.0355 -0.2848 201 0.1712 -0.1132 0.2204 202 -0.2216 0.1506 -0.0857 203 0.1009 0.1009 0.4369 204 0.1405 -0.1782 0.1106 205 0.0561 -0.1933 -0.1944 206 -0.2375 -0.0283 0.3757 207 0.1817 -0.0170 -0.0794 208 -0.0469 -0.0643 -0.1662 209 0.0467 0.2524 0.0845 210 0.0439 -0.3097 -0.2309 211 0.3113 -0.1633 0.1401 212 0.0086 0.0849 0.1748 213 -0.0387 0.2266 0.0749 214 0.2193 0.5002 0.2809 215 -0.1723 0.0410 -0.2115 216 -0.0723 -0.2602 0.2212 217 0.2348 -0.0556 0.0318 218 0.0370 0.0483 -0.1370 219 0.1467 -0.0762 -0.0154 220 -0.2001 -0.1317 0.2263 221 0.2127 0.3829 0.1693 222 0.1447 0.2718 -0.0573 223 -0.0428 0.0293 0.0308 224 0.0751 0.0108 0.1329 225 0.0794 -0.1449 -0.3141 226 -0.1946 -0.2266 -0.0843 227 -0.0839 -0.0732 -0.1248 228 0.0875 -0.1109 -0.0319 229 0.0951 0.1571 0.1965 230 0.0576 0.3311 0.1163 231 0.0873 0.0322 0.1945 232 0.0488 -0.1303 -0.2530 233 -0.2211 0.0453 -0.0769 234 0.0792 0.2042 -0.2956 235 0.0056 -0.0698 -0.0829 236 0.1893 0.1913 -0.0669 237 0.0680 0.0333 -0.1506 238 -0.0728 0.0483 -0.1114 239 0.0697 -0.1754 -0.1999 240 -0.0124 0.1313 0.0208 241 -0.0057 0.2552 -0.0506 242 0.0560 0.1865 0.1113 243 0.1302 -0.3239 0.1337 244 -0.1227 -0.0418 -0.1676 245 -0.1171 0.0581 0.2551 246 0.2533 0.1991 0.0057 247 0.0894 -0.1726 0.1357 248 0.1199 -0.0592 0.2530 249 0.0469 0.6161 0.2403 250 0.0623 0.3183 0.1209 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.2309 -0.2533 0.1118 -0.0766 -0.1055 -0.0228 2 -0.0529 -0.0391 0.0079 0.0810 -0.0211 0.0253 3 -0.0429 -0.0522 0.1329 -0.0650 -0.0635 -0.1244 4 0.0521 0.0340 -0.0388 0.0844 -0.1526 0.0792 5 -0.0833 -0.0268 0.0122 0.0288 0.1100 0.0796 6 0.1146 0.0685 -0.0992 -0.0585 0.1349 -0.1286 7 0.1468 0.0656 -0.0445 -0.1052 -0.0306 -0.0348 8 0.1999 -0.0550 -0.1365 -0.0880 -0.1661 0.1224 9 -0.1000 -0.0041 0.0475 0.0854 -0.0772 0.0196 10 -0.2231 0.0118 -0.0015 0.1082 0.2592 -0.0373 11 0.1118 0.0430 0.0117 -0.0257 0.0172 0.0648 12 -0.4490 -0.0162 0.0415 0.5442 0.1152 -0.0282 13 0.0968 0.0514 -0.1411 -0.0184 0.0542 -0.1166 14 0.1826 0.0040 0.0134 -0.2237 -0.0609 0.0288 15 -0.1163 0.1321 0.0610 -0.0709 0.0518 0.0168 16 -0.0418 0.0902 -0.0202 0.0139 0.0549 0.0772 17 -0.0691 -0.0086 0.0576 0.1128 -0.0225 0.0593 18 -0.3736 0.0222 0.0348 0.0160 0.0085 0.0652 19 0.0681 0.0805 -0.1037 0.0563 -0.0481 -0.1260 20 0.6318 -0.0901 -0.0187 -0.1169 0.1035 -0.0063 21 0.1898 -0.0233 0.0822 0.0634 -0.0057 0.0025 22 -0.1078 -0.1276 0.0380 0.0856 -0.1625 0.0697 23 -0.6116 0.0269 0.1001 0.2828 -0.0602 -0.0082 24 0.0590 -0.0021 -0.0118 0.0327 -0.0547 0.0508 25 0.1211 0.1142 -0.1441 0.0323 -0.0341 -0.1798 26 -0.0507 -0.0084 -0.0191 0.0434 0.0941 0.0449 27 -0.1230 0.0618 0.0370 0.0060 0.0218 -0.0112 28 -0.1097 -0.0066 -0.0426 -0.0668 0.0980 0.0700 29 -0.3182 0.0842 -0.0118 -0.1000 0.1046 -0.0760 30 0.2041 -0.0437 0.0203 -0.0592 -0.0249 0.1225 31 0.1639 0.0387 -0.0853 -0.0714 0.0814 -0.0598 32 0.1148 -0.1651 0.0133 0.0310 -0.0287 0.0258 33 -0.0241 -0.0054 0.0721 0.0423 -0.2235 0.0894 34 0.2809 -0.0078 -0.0238 -0.0562 0.0351 -0.0451 35 -0.1611 0.0432 -0.1114 0.0358 -0.0293 -0.1280 36 -0.1445 0.0410 -0.0396 -0.0471 0.0050 -0.0371 37 0.0169 0.0305 0.0004 -0.3215 -0.1626 0.1292 38 -0.2151 0.1135 0.0624 0.0897 -0.0434 -0.0206 39 -0.0538 -0.0220 0.0042 0.0970 0.1730 0.0279 40 -0.2473 -0.0346 0.0898 0.0504 -0.2033 0.0307 41 0.3670 0.0189 -0.0359 0.0195 0.1252 0.0943 42 0.1281 -0.0363 0.0326 -0.0429 -0.0970 -0.0616 43 -0.0655 -0.0006 0.1804 0.0163 0.1997 -0.0913 44 -0.1594 -0.0103 0.0003 0.0137 -0.0629 -0.0372 45 0.0254 0.0399 -0.0953 0.0168 0.0857 -0.1251 46 0.0451 0.0823 -0.0140 -0.0338 0.0974 -0.0558 47 -0.0256 -0.1005 -0.0043 0.1304 -0.0564 -0.0275 48 0.2721 -0.0395 0.1909 0.1018 0.0172 -0.0476 49 -0.0518 -0.0500 0.0241 0.2852 -0.1001 0.0608 50 -0.0395 -0.0144 0.0775 -0.0347 -0.0215 0.0480 51 0.1757 0.0011 -0.1005 -0.1177 -0.0638 0.0197 52 0.1457 0.1805 0.1427 0.1128 -0.0157 -0.0626 53 -0.0400 0.0465 -0.0463 -0.0904 0.0031 -0.0955 54 -0.2336 0.0081 0.0542 0.0268 -0.0832 0.0200 55 0.1815 -0.0563 -0.0654 0.1500 -0.0271 -0.0073 56 0.0251 0.1494 0.1221 -0.3695 -0.1482 -0.0393 57 -0.6021 -0.0244 0.2129 0.1997 -0.0081 -0.0812 58 0.5353 -0.2429 -0.1481 -0.0127 0.1471 -0.0168 59 0.3943 -0.1462 -0.1070 0.1885 0.2589 -0.0618 60 -0.2038 0.0203 -0.0172 0.1930 -0.1162 0.0559 61 0.4750 -0.1805 -0.0809 0.0943 -0.0125 0.1820 62 -0.3033 0.0443 0.1583 0.0156 0.1174 0.0454 63 0.2715 -0.0356 -0.1772 -0.0204 -0.0746 0.0236 64 -0.4254 -0.0185 0.0329 0.1611 -0.0615 0.0267 65 0.9214 -0.2111 -0.0550 -0.0446 0.1281 -0.1954 66 -0.4945 0.0692 -0.0366 0.1034 0.0708 -0.0150 67 -0.1502 0.1112 -0.0558 -0.2259 -0.0484 0.0481 68 0.1920 0.0409 0.0257 -0.0629 -0.0112 -0.0114 69 0.0651 -0.0322 -0.0108 -0.0411 -0.1083 0.0245 70 0.1269 0.0243 -0.0411 0.0308 -0.0691 -0.0583 71 -0.1630 0.0652 -0.0992 -0.0821 -0.1138 -0.0583 72 0.0952 -0.0818 0.0058 0.1591 0.1539 -0.1069 73 -0.6843 0.0540 0.0680 0.3595 0.1208 -0.0988 74 0.9348 -0.1300 -0.0645 -0.4407 0.0040 0.1347 75 0.4364 -0.2380 0.0009 0.1502 0.0888 0.1573 76 0.3288 0.1331 0.0475 -0.4762 -0.0818 -0.0082 77 0.0756 0.1168 -0.0018 -0.0159 0.0553 0.0289 78 0.2629 -0.1056 0.1345 -0.0993 0.0231 0.1278 79 0.2843 0.0891 0.0893 0.0038 0.0710 -0.0305 80 0.1522 -0.0601 0.1342 0.1754 -0.0190 0.1053 81 0.0015 -0.0282 0.1225 0.1133 -0.1727 0.0017 82 -0.2388 0.1557 0.0353 0.2718 0.1380 0.1199 83 0.0605 0.0915 -0.1359 0.0055 0.0509 0.1450 84 0.3638 -0.0480 -0.0372 0.0744 0.0207 -0.1478 85 0.2968 -0.0357 -0.0126 -0.1548 0.1043 -0.0456 86 0.0354 0.3874 -0.1398 0.0739 0.2280 0.0026 87 -1.6890 0.1943 -0.0524 0.3228 0.0014 -0.1195 88 0.5831 -0.1780 0.0089 0.2817 -0.0162 -0.0620 89 -0.0915 0.0068 -0.1093 0.1860 -0.0585 -0.0138 90 -0.0349 0.0589 -0.0871 -0.0934 -0.1846 -0.0120 91 1.3099 -0.1674 -0.1071 -0.1785 0.0798 -0.0967 92 0.4137 0.2969 0.0646 -0.4353 -0.2901 0.1449 93 0.5983 -0.1649 -0.1243 0.1093 0.0754 0.0746 94 -0.4064 0.2728 0.0371 -0.0378 -0.1268 -0.0147 95 -0.3304 -0.0488 -0.0686 0.0647 0.0222 -0.0142 96 0.7533 -0.3684 0.2827 -0.1247 -0.0403 0.0003 97 0.8354 -0.0017 -0.0139 -0.3149 0.0060 -0.0300 98 0.0779 0.1522 -0.0480 -0.2504 -0.1064 0.0678 99 -0.4511 -0.3152 -0.0153 0.9545 0.3362 -0.1009 100 0.0642 -0.1159 0.0657 0.0718 0.0454 -0.0409 101 -0.0247 -0.0561 0.0348 0.2226 -0.1534 0.0520 102 0.0489 0.1413 -0.2096 -0.1981 0.0135 0.0349 103 -0.6694 0.2003 -0.0105 -0.2966 -0.1181 0.0541 104 -0.5721 0.1502 -0.0177 -0.1030 0.0550 -0.0524 105 0.2633 0.1528 -0.0697 -0.1888 -0.0823 0.0210 106 0.4383 0.1150 -0.1037 -0.1624 -0.0449 0.0181 107 0.7762 0.1461 -0.0407 -0.2931 0.0087 -0.0154 108 0.1054 -0.0769 -0.0574 0.2489 0.2288 -0.0699 109 -0.1105 -0.0795 0.0527 0.2049 -0.0742 -0.0296 110 0.2648 -0.0074 -0.0957 0.0037 -0.0866 -0.0611 111 0.6284 -0.1291 0.0083 -0.0744 -0.1807 -0.0086 112 -0.4047 0.0276 -0.0303 0.0448 0.0876 0.0225 113 -0.0314 -0.1089 -0.1215 -0.1017 -0.2404 0.0445 114 -0.3720 0.0195 -0.2008 0.2088 0.2375 0.1029 115 -0.2992 -0.1996 0.1322 0.7336 -0.0834 -0.0895 116 0.2240 0.1158 -0.0243 -0.0775 0.1527 -0.0850 117 -0.1362 0.1315 0.0865 -0.0315 -0.1917 0.1009 118 0.5095 -0.2020 -0.2123 0.2851 0.1132 0.1283 119 0.1609 -0.2143 0.0433 0.1439 0.0868 -0.0230 120 0.2653 0.0780 -0.0355 -0.0218 -0.0384 -0.0285 121 0.0022 0.0879 -0.1089 0.1884 0.0140 -0.1403 122 -0.2582 -0.0474 0.2250 -0.0550 -0.0426 -0.0077 123 0.0003 0.0644 -0.0896 0.1830 0.0758 0.0755 124 0.3965 -0.0076 -0.0666 0.1532 0.1395 0.0474 125 -0.0365 0.0876 -0.1089 -0.0346 0.1098 -0.0857 126 0.2001 0.0697 -0.2413 0.1148 0.0697 -0.1438 127 -0.2738 -0.1521 0.2143 -0.1937 0.0561 -0.1527 128 -0.2126 0.0369 -0.0504 0.0917 -0.0603 -0.0483 129 0.0013 0.1253 -0.1200 0.0221 -0.0619 0.0266 130 0.1254 -0.0501 -0.0518 -0.1074 0.1333 -0.0183 131 0.4588 0.2078 -0.0823 -0.0831 0.0925 -0.0962 132 -0.2576 0.1339 0.1738 -0.2450 -0.0330 0.0531 133 0.1307 -0.0126 0.0586 -0.1484 0.1227 -0.1729 134 -0.0505 -0.2907 -0.0255 0.1713 0.0807 -0.0947 135 0.3530 -0.0559 0.1138 0.2241 0.2037 0.0315 136 0.1828 0.0288 -0.0312 -0.1510 -0.1078 0.0935 137 -0.4690 0.0368 0.0187 0.0863 -0.2056 0.1055 138 0.2565 -0.1214 -0.0569 -0.0557 0.1601 -0.1331 139 -0.1043 0.1778 -0.0108 0.0863 0.1565 -0.0157 140 -0.2206 -0.0223 -0.2457 0.3047 -0.0248 -0.0620 141 -0.0064 -0.0732 0.1895 0.0456 -0.1541 0.0420 142 0.0014 0.0100 -0.1461 -0.0349 0.0115 0.0914 143 -0.2341 -0.0861 -0.2314 0.4991 -0.0089 0.0300 144 -0.0299 -0.2134 0.0205 0.3070 0.3509 -0.0294 145 -0.0220 0.1372 0.0118 -0.0729 0.0991 -0.0088 146 -0.3865 -0.0101 0.1516 0.1722 0.0100 -0.0159 147 -0.1916 0.1044 0.0033 0.1905 0.1330 0.0192 148 -0.1334 -0.1324 0.0684 -0.1872 -0.0074 -0.0204 149 0.3791 0.0342 -0.0988 0.1116 0.2030 0.1009 150 0.2466 -0.3671 0.0008 0.0908 0.0181 -0.0650 151 0.2203 0.1179 -0.0283 -0.1777 0.0598 0.0700 152 -0.3765 -0.0862 -0.0025 -0.2762 0.0388 0.1462 153 -0.3002 -0.2368 -0.0485 0.9751 0.2541 -0.2451 154 -0.1335 0.2767 0.0210 -0.0778 -0.0691 0.0536 155 -0.2190 -0.0888 -0.0486 0.3700 -0.1144 -0.0778 156 -0.2425 0.1205 0.0085 -0.2764 0.0588 0.0723 157 -0.4154 0.2392 0.0373 0.1003 -0.0823 -0.1619 158 -0.0068 0.1327 0.0894 -0.2743 -0.1226 -0.0050 159 0.0032 -0.0823 -0.0013 0.2484 0.0737 0.0237 160 -0.2342 0.0727 -0.0448 -0.0138 0.1104 0.0159 161 0.6724 -0.0099 -0.0130 -0.3213 0.0922 0.0274 162 -0.7274 -0.0268 0.0690 0.7360 0.3071 0.0109 163 -0.1180 -0.0110 -0.0721 0.0530 0.0779 -0.0097 164 0.2947 0.2304 -0.0308 0.0785 -0.0696 -0.1383 165 0.0955 -0.1581 0.1614 0.2430 0.3131 -0.0758 166 0.1825 0.1451 -0.0075 -0.2876 -0.0831 0.1303 167 -0.1807 0.1043 -0.0660 -0.1113 0.0747 0.1072 168 -0.3633 -0.0967 0.0749 -0.0301 -0.0603 0.1663 169 0.0487 -0.0617 0.0023 -0.0193 0.1209 -0.0696 170 -0.5115 0.0892 0.0321 0.0549 0.0997 0.1309 171 0.0702 -0.1365 0.0126 0.1216 0.1242 0.1334 172 -0.2750 0.1390 0.0287 -0.0811 -0.4173 -0.0097 173 -0.3015 -0.0295 -0.0203 -0.1439 -0.2656 0.0204 174 -0.2623 -0.2521 0.1119 0.1045 0.0808 0.0013 175 0.2817 -0.1161 -0.1185 0.0654 -0.2122 0.1273 176 0.8935 0.0420 -0.0386 0.0503 0.0020 -0.1380 177 0.1753 -0.0496 0.1433 0.0604 0.1059 -0.0734 178 0.3384 0.0317 -0.0178 0.0817 -0.0639 -0.1496 179 -0.4611 -0.0403 0.2430 -0.1460 -0.0454 0.1426 180 -0.4241 0.0688 0.2086 0.1476 -0.2548 -0.0117 181 -0.4621 0.2599 -0.0599 0.0704 -0.1627 0.1446 182 0.2604 -0.0763 0.1961 -0.0512 0.1136 0.1214 183 0.0088 0.1963 0.0063 -0.0062 -0.1171 0.0838 184 -0.3995 -0.1553 0.0197 0.0867 -0.0502 0.0286 185 -0.0381 -0.1712 0.0615 0.0814 0.1461 0.0208 186 0.2176 -0.0839 -0.0953 -0.4695 -0.0703 0.0164 187 -0.0329 -0.1474 0.1713 0.3184 0.1533 0.0245 188 -0.1269 0.1092 0.1366 0.1621 0.0768 -0.0548 189 0.1427 0.0087 -0.0496 0.1430 0.2768 -0.0978 190 0.2738 0.0811 -0.1144 0.1385 -0.0146 0.1089 191 -0.0272 0.0394 -0.0836 0.1529 -0.1666 0.0878 192 -0.1798 0.1684 0.0542 -0.3506 0.0559 -0.0668 193 -0.2556 0.1793 0.0257 -0.1468 -0.2969 -0.0081 194 -0.9542 0.4113 0.0640 -0.3163 0.0571 0.1018 195 0.0718 -0.1963 -0.0836 0.3374 0.0447 0.0355 196 -0.0297 0.2315 -0.0527 -0.1488 -0.1619 0.0393 197 0.5692 -0.1183 0.1233 0.1409 -0.0517 0.0441 198 -0.7554 0.0768 -0.0216 0.1416 0.0663 -0.0325 199 0.1775 -0.1448 -0.0154 0.0741 0.1608 -0.0245 200 -0.0994 0.1456 0.0195 -0.1568 -0.0938 -0.0692 201 -0.1394 0.0081 0.1198 0.0778 0.0886 -0.1697 202 -0.0931 0.0264 0.0657 0.0233 -0.0790 0.0355 203 0.5098 -0.3135 0.2208 0.0946 0.0285 -0.2300 204 0.2018 0.2147 -0.0306 0.1408 0.0359 0.0754 205 -0.1009 0.2094 -0.1141 -0.0827 0.0292 -0.1063 206 0.2118 -0.1628 -0.0243 0.2678 0.1237 -0.0668 207 0.3088 -0.0688 0.0593 -0.1655 -0.0799 -0.0014 208 -0.0641 -0.1869 -0.0975 0.0201 -0.0609 0.0032 209 -0.2687 -0.0017 -0.1088 0.1623 -0.0917 -0.1221 210 -0.0943 0.1523 -0.0499 -0.1484 0.0422 0.0686 211 -0.2707 0.0414 -0.0328 0.1818 0.0965 0.1617 212 -0.1176 -0.0873 0.2112 -0.0779 -0.1635 -0.0354 213 -0.0341 -0.0974 0.0533 -0.1981 -0.1674 -0.0768 214 0.2653 0.0240 -0.0252 0.1387 -0.2234 0.0007 215 -0.0935 0.1758 -0.0346 -0.0114 -0.0358 -0.0739 216 0.5288 -0.0988 -0.0141 0.2227 0.0639 -0.0765 217 0.4706 -0.2033 0.0009 -0.0389 0.1244 0.1354 218 0.1163 0.0433 -0.0093 -0.2373 -0.2292 0.1965 219 -0.1202 0.0552 -0.0324 0.0945 0.0795 -0.2274 220 0.1820 -0.1037 0.1261 0.2067 -0.0826 0.1884 221 -0.0683 -0.0186 0.0027 0.0519 -0.1622 0.0220 222 -0.1983 0.1004 -0.1249 0.3715 0.0268 -0.0304 223 -0.4738 0.2647 -0.0977 0.2140 0.0117 0.0619 224 -0.3554 0.1739 -0.0382 0.0510 0.0518 -0.0094 225 -0.7301 -0.0759 0.0169 -0.2664 0.0098 0.0863 226 0.3017 0.1371 0.0425 -0.2726 0.1163 -0.1015 227 0.2642 0.2695 -0.1893 -0.0564 -0.0009 0.0200 228 -0.0940 0.2719 -0.0653 0.1954 0.0637 0.1036 229 0.0350 -0.0193 0.1338 0.0396 -0.0498 -0.0538 230 0.0682 0.2781 0.0586 0.1323 -0.1685 0.0959 231 -0.1126 -0.0225 0.1830 -0.0088 0.0718 0.1459 232 0.2824 -0.0998 0.1633 -0.1732 0.1265 0.0191 233 0.3305 0.0179 -0.1198 -0.2418 0.0071 -0.0171 234 0.1842 0.0660 0.0556 -0.2692 -0.0340 0.0614 235 -0.3506 0.1458 0.0218 0.0384 0.0765 -0.0012 236 -0.3013 -0.0016 0.1073 0.0248 -0.1122 0.1010 237 -0.0447 -0.0895 0.1104 0.1294 0.0906 0.0492 238 -0.3728 -0.4229 -0.0641 -0.1209 -0.1576 -0.1979 239 0.0572 -0.0061 0.2214 0.0131 -0.1529 -0.1678 240 -0.1372 0.1772 0.0975 0.0639 -0.1074 0.0523 241 -0.4867 0.0729 -0.0623 -0.0190 -0.2451 -0.0765 242 0.4058 -0.1455 0.0261 0.0732 0.1362 -0.1134 243 -0.2315 -0.0693 -0.1547 0.2129 -0.0807 0.0426 244 0.3143 -0.1454 -0.1324 0.0653 0.0814 -0.0159 245 -0.1724 0.1343 -0.0288 0.3239 0.0486 0.1187 246 -0.0597 0.0655 -0.0179 0.2926 -0.1942 -0.0221 247 -0.3472 0.2653 -0.2669 -0.1561 0.2110 0.0879 248 0.0978 0.1787 -0.1053 0.1508 0.1876 -0.1855 249 0.7239 -0.0291 0.0036 0.1232 -0.5405 0.2447 250 -0.2520 0.1200 0.0343 -0.0199 -0.2544 0.2059 <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 36.2297 60.5775 11.1907 35.9993 28.24 2 -3.6442 1.1862 -1.2119 -1.2233 114.87 3 -49.8374 -25.7347 -57.7245 -44.4322 168.38 4 2.0415 0.4778 1.0669 1.1954 73.14 5 -6.2096 -12.0557 -10.7016 -9.6556 163.81 6 -17.6411 -22.5546 -43.4351 -27.8769 113.57 7 0.0599 -5.4745 0.7236 -1.5637 105.42 8 -1.5458 -4.5000 -7.1418 -4.3958 134.16 9 15.7219 -3.6442 3.7022 5.2599 51.66 10 3.9098 14.9703 8.1514 9.0105 57.15 11 4.4747 13.4823 -2.6174 5.1132 54.86 12 -12.9133 18.9427 22.0526 9.3607 83.42 13 -1.8911 -1.4977 -1.6044 -1.6644 140.81 14 -6.2051 -0.1609 1.4958 -1.6234 95.71 15 4.3299 1.5851 2.0340 2.6497 45.41 16 -1.3951 -7.6993 1.4751 -2.5398 118.95 17 1.9236 -0.8990 -2.2989 -0.4248 102.66 18 7.1701 51.7275 58.7945 39.2307 69.59 19 2.0014 -9.4484 -2.9175 -3.4548 132.53 20 -40.6529 -29.5642 -8.3180 -26.1784 109.98 21 12.8727 12.0957 -0.0759 8.2975 72.81 22 -1.5083 9.7988 0.9512 3.0806 83.00 23 5.6432 -32.1224 -32.3014 -19.5935 126.44 24 -0.7920 6.2008 1.1575 2.1888 73.59 25 0.6365 -8.4719 -0.1944 -2.6766 113.77 26 19.7306 2.3134 7.0065 9.6835 27.59 27 -4.9311 -2.7507 -6.9687 -4.8835 127.64 28 -5.8502 0.8744 3.2093 -0.5888 95.74 29 29.2597 6.1115 -2.8267 10.8482 62.88 30 -0.0046 -0.5401 0.9987 0.1513 65.68 31 -0.7283 -13.4252 6.5192 -2.5447 103.34 32 7.8499 -2.1106 8.4435 4.7276 64.01 33 1.6014 7.8532 0.2833 3.2460 72.21 34 -0.7363 -11.8570 1.5506 -3.6809 147.64 35 3.3554 -3.5194 4.7854 1.5405 56.57 36 0.3383 0.4994 -2.1411 -0.4344 91.99 37 12.3729 3.9537 -0.3582 5.3228 80.69 38 3.1975 3.5128 0.2749 2.3284 42.10 39 8.3745 7.6032 2.9380 6.3052 57.68 40 0.4800 -7.1694 -3.2704 -3.3199 151.78 41 -7.2752 -9.7300 -9.3872 -8.7975 149.12 42 -0.6720 -4.4444 -0.6071 -1.9078 124.51 43 -0.3179 -10.5178 -1.7899 -4.2086 123.76 44 -7.2550 1.7626 -4.3986 -3.2970 122.16 45 -0.3888 1.2914 0.2818 0.3948 82.00 46 -10.5912 -6.9957 0.8925 -5.5648 144.22 47 -4.0140 3.6519 5.6260 1.7547 76.27 48 5.9645 4.1169 6.1236 5.4017 55.65 49 -9.3614 -1.4777 -12.1702 -7.6698 108.48 50 -1.1222 -0.9773 0.5365 -0.5210 124.05 51 -0.7921 -0.1781 1.5811 0.2036 76.58 52 9.1429 1.2854 -2.3389 2.6964 65.52 53 -7.3912 -0.1207 -5.6425 -4.3848 108.34 54 -6.5045 3.0773 -5.3478 -2.9250 108.19 55 -2.5998 -5.6986 -11.2346 -6.5110 126.48 56 -26.1022 -3.5130 3.1085 -8.8356 117.08 57 29.0758 2.2099 -0.4450 10.2802 44.97 58 -10.4747 -9.5380 3.6326 -5.4600 121.50 59 19.8693 -6.3652 -10.4612 1.0143 89.09 60 13.9511 -2.4940 30.2180 13.8917 33.91 61 -1.7455 -24.1068 -45.3058 -23.7194 161.89 62 -2.3429 -23.3515 -14.4869 -13.3938 157.91 63 1.6741 5.5604 6.5506 4.5950 72.77 64 -2.7583 -4.1729 -1.5382 -2.8231 123.00 65 1.4141 7.3989 80.1915 29.6681 60.59 66 10.7027 17.7536 -2.6295 8.6089 56.71 67 -16.3466 -4.4404 -22.5666 -14.4512 125.65 68 9.6292 11.6686 9.0847 10.1275 43.59 69 0.9221 2.3070 2.1999 1.8097 54.56 70 1.5455 -0.5759 1.3398 0.7698 75.06 71 25.0749 39.2342 11.8040 25.3710 50.47 72 0.0717 -0.0945 20.8869 6.9547 65.91 73 1.0353 -0.7367 -31.3412 -10.3475 115.42 74 18.2713 -21.9363 -47.2482 -16.9711 142.91 75 2.7375 3.7529 -3.6311 0.9531 88.33 76 18.9155 -3.0890 -0.2537 5.1910 81.49 77 -1.8300 -1.7999 0.3950 -1.0783 149.44 78 -0.0489 10.4431 -1.5779 2.9388 39.11 79 -2.4655 1.1091 0.4892 -0.2891 94.96 80 1.1391 -6.2427 14.4665 3.1210 83.60 81 6.6195 8.5530 4.1044 6.4257 40.55 82 -0.0756 10.8444 19.9137 10.2275 38.18 83 -11.4636 15.0480 29.9448 11.1764 63.29 84 -1.8796 -7.0924 8.7050 -0.0890 90.00 85 4.8152 -19.0262 -9.1822 -7.7977 105.80 86 -15.1347 -40.9808 -70.9576 -42.3577 174.69 87 3.7716 14.4469 -64.6814 -15.4876 103.91 88 25.4534 8.2648 -5.2324 9.4953 57.06 89 2.7882 2.4498 1.4449 2.2276 73.07 90 21.6843 0.9812 2.3932 8.3529 22.86 91 3.4882 -67.2974 -21.1838 -28.3310 112.84 92 24.4517 5.7171 17.5922 15.9203 71.13 93 -3.0133 4.2024 -39.6868 -12.8325 104.56 94 -17.9752 0.6087 -9.5942 -8.9869 144.21 95 0.5120 -8.0493 -13.1515 -6.8963 134.36 96 -5.4734 33.5869 9.0136 12.3757 48.40 97 7.2562 -19.7059 -5.8805 -6.1101 128.73 98 27.3103 9.6339 1.9630 12.9691 52.08 99 -14.6970 3.0860 0.0467 -3.8548 91.46 100 -3.7281 1.6868 1.9676 -0.0246 90.00 101 -2.3384 6.1454 -3.2930 0.1713 88.44 102 20.0520 16.2555 -1.7214 11.5287 68.72 103 -2.2269 17.2906 1.9508 5.6715 85.28 104 2.0012 21.7539 10.3969 11.3840 32.23 105 -4.9846 8.3108 5.6573 2.9945 72.40 106 -53.8777 13.7419 -31.6772 -23.9376 121.42 107 -10.1770 -17.9485 -30.2099 -19.4452 140.09 108 -16.3676 -3.9267 2.8526 -5.8139 142.73 109 51.5200 6.5694 12.8107 23.6334 26.36 110 3.2594 4.5502 7.5078 5.1058 3.91 111 2.1403 29.6804 22.6757 18.1655 40.15 112 -2.7969 2.3781 4.0473 1.2095 80.24 113 2.6098 -5.7702 -4.8559 -2.6721 106.47 114 -4.9498 -1.1289 6.8803 0.2672 89.13 115 60.9045 -4.7543 -32.5537 7.8655 84.11 116 1.9756 5.2487 -1.6156 1.8696 78.94 117 -1.0532 3.1000 1.5926 1.2131 77.69 118 5.8855 0.7464 24.5711 10.4010 69.23 119 2.4451 -1.3594 -3.8244 -0.9129 107.11 120 -1.2401 2.0476 1.5621 0.7899 73.80 121 -0.6261 2.8838 -5.3643 -1.0355 112.63 122 -11.1448 -9.6330 3.3219 -5.8186 116.39 123 -17.1771 3.0033 -21.4470 -11.8736 143.95 124 -2.1107 2.2609 8.6610 2.9371 59.34 125 0.8099 -2.3440 5.0692 1.1783 76.84 126 3.6807 2.6854 -1.0349 1.7771 52.09 127 -21.5561 -4.0978 -0.1735 -8.6091 154.91 128 -2.6243 -5.6090 -3.1429 -3.7920 102.62 129 23.7747 -2.1106 -2.4852 6.3929 73.00 130 16.4595 -9.3358 1.8524 2.9921 80.33 131 4.2781 -0.2798 12.7355 5.5780 54.60 132 14.4486 13.6332 1.8239 9.9686 72.03 133 -33.7381 -60.2685 -14.4074 -36.1380 170.83 134 4.2453 -7.8651 3.4964 -0.0411 90.00 135 -8.9698 4.5883 1.3571 -1.0081 107.81 136 -22.5545 -0.6118 -6.5349 -9.9004 158.61 137 12.0072 4.3159 1.4699 5.9310 11.21 138 20.9363 9.4113 4.4120 11.5865 22.10 139 2.3756 6.2651 -3.3290 1.7706 55.32 140 19.1521 8.3410 8.8388 12.1106 29.78 141 3.1710 -1.6159 -0.9358 0.2064 85.49 142 3.0416 -3.4470 4.8070 1.4672 64.53 143 -7.7993 12.4177 2.8951 2.5045 85.20 144 -50.9789 3.8026 25.0024 -7.3913 100.44 145 -4.8431 -0.6437 -11.8197 -5.7688 129.25 146 1.9952 -1.4381 -0.6899 -0.0443 90.00 147 -12.1874 -0.2831 -0.8670 -4.4458 134.14 148 -13.6577 -0.7839 -8.1965 -7.5460 136.58 149 23.8166 -5.4877 0.0415 6.1235 65.63 150 0.0051 -0.0599 2.2674 0.7375 90.00 151 16.4087 13.3345 -26.3525 1.1302 88.23 152 -5.8874 4.0884 -2.3214 -1.3734 127.52 153 -116.0826 11.4258 9.5111 -31.7152 103.98 154 7.5630 9.2847 0.0521 5.6333 67.54 155 29.4625 2.0362 28.6387 20.0458 13.31 156 -4.3094 5.1781 -1.2147 -0.1153 90.83 157 -1.2411 12.0299 -2.0471 2.9139 46.21 158 9.5225 -8.1411 -2.7618 -0.4601 93.48 159 13.0912 -3.0234 -4.7472 1.7735 73.61 160 2.0390 -9.3259 -7.1243 -4.8037 120.30 161 -4.9264 19.8840 13.7284 9.5620 55.16 162 -2.4161 -7.5248 -8.4553 -6.1321 94.74 163 -2.3589 -1.4251 0.0458 -1.2461 127.45 164 -19.5248 -12.5965 0.4521 -10.5564 126.33 165 -15.7840 -0.4942 24.8732 2.8650 80.80 166 3.6743 -7.0467 -3.1389 -2.1704 103.30 167 20.2845 0.1628 5.1138 8.5204 34.24 168 7.5076 -17.3585 17.1818 2.4436 82.35 169 -0.5214 -4.2734 -7.6139 -4.1362 107.41 170 13.3072 -33.5382 -5.0750 -8.4353 111.39 171 -9.2461 -15.1774 15.2671 -3.0521 101.15 172 -60.0718 -9.7899 4.2543 -21.8692 164.49 173 -21.3545 -14.2603 47.2872 3.8908 60.19 174 15.2882 -9.5624 17.9102 7.8787 53.27 175 27.6411 4.6872 -15.4857 5.6142 71.27 176 46.8612 25.0043 62.0783 44.6479 36.75 177 -0.6219 3.4562 -2.0998 0.2448 87.89 178 6.6421 -10.1660 -2.2787 -1.9342 101.63 179 -9.4222 11.4578 24.4395 8.8251 51.21 180 6.0489 -9.2095 -6.1206 -3.0937 134.43 181 -9.7340 -1.8139 -7.7230 -6.4236 109.58 182 -24.3188 1.1128 -17.5520 -13.5860 132.97 183 8.1895 1.1019 0.9051 3.3988 34.44 184 -6.7820 -5.1870 -2.4886 -4.8192 166.65 185 3.5210 4.2480 -5.2986 0.8235 87.05 186 -9.2186 -26.4689 -20.0536 -18.5804 139.53 187 10.2370 -5.3463 -2.2847 0.8687 85.35 188 -4.4037 2.5722 -1.5335 -1.1216 97.69 189 1.1752 -5.6001 7.8365 1.1372 63.59 190 -2.4669 8.0032 23.4510 9.6625 46.72 191 0.4713 2.3868 3.7058 2.1880 45.18 192 71.7861 6.2842 -3.6836 24.7956 46.90 193 -58.3939 2.7501 2.3833 -17.7535 130.09 194 28.7854 4.1187 -8.7805 8.0412 69.14 195 17.0661 -3.3404 6.4881 6.7379 54.31 196 25.3973 3.3655 28.8399 19.2009 13.55 197 13.2036 -18.5208 3.7350 -0.5274 90.83 198 5.7477 10.7596 20.1104 12.2059 52.07 199 5.4263 -0.0568 -26.5544 -7.0616 123.56 200 -12.8394 -9.3833 -3.5755 -8.5994 147.17 201 -12.8406 1.1604 18.5803 2.3000 83.15 202 11.8978 0.8322 1.2749 4.6683 60.97 203 18.5175 7.9628 10.3188 12.2663 24.80 204 16.6273 3.3033 2.6038 7.5115 46.43 205 -11.8769 -0.2348 -8.1298 -6.7472 133.61 206 18.1572 -12.8682 -10.7362 -1.8157 95.88 207 -3.7715 -2.1247 3.8212 -0.6917 94.79 208 2.8899 3.8053 0.3558 2.3503 17.18 209 8.1802 3.0298 6.8318 6.0139 55.55 210 -29.5815 -0.8013 -17.7519 -16.0449 155.17 211 5.6020 -14.8006 -4.7933 -4.6640 119.66 212 2.1612 3.4571 -3.2124 0.8020 84.37 213 14.5139 0.3783 1.2733 5.3885 34.87 214 -12.5279 21.0835 26.6509 11.7355 76.56 215 -3.5004 1.6298 0.7977 -0.3576 93.14 216 7.8751 3.1927 5.0979 5.3885 47.19 217 4.2436 9.6419 0.4834 4.7897 41.81 218 14.6190 -5.3265 -0.6343 2.8861 31.50 219 1.7248 1.8515 -10.9338 -2.4525 136.06 220 -9.2813 -0.0009 -12.5440 -7.2754 110.54 221 -3.3719 -0.8712 3.5929 -0.2167 91.19 222 -6.6825 10.2948 3.8273 2.4799 73.40 223 -4.6214 3.5120 -1.1922 -0.7672 152.05 224 -1.4765 -0.8031 0.7226 -0.5190 101.75 225 -24.6015 -6.4511 -2.3980 -11.1502 158.86 226 5.9391 -28.6256 -7.3443 -10.0103 120.73 227 6.7275 0.8688 -7.6515 -0.0184 90.00 228 -5.9263 4.8089 -1.7470 -0.9548 105.71 229 22.5618 9.0160 16.3637 15.9805 25.59 230 -43.7499 5.1622 -17.7236 -18.7704 136.06 231 1.6031 -1.7031 -0.9083 -0.3361 96.63 232 9.6810 3.1199 1.4830 4.7613 64.91 233 4.0876 -9.7088 -7.0402 -4.2205 135.60 234 -15.0461 2.3345 -10.1613 -7.6243 119.23 235 -1.4490 -3.9401 -0.1369 -1.8420 132.54 236 13.4647 2.0657 3.7227 6.4177 38.49 237 3.1468 2.8326 -6.3257 -0.1155 90.97 238 9.2512 8.5353 -6.1813 3.8684 21.18 239 -0.1075 -2.0742 -1.2135 -1.1318 100.43 240 -1.8935 2.1666 -0.5126 -0.0799 91.21 241 22.7644 -1.6592 2.9254 8.0102 46.30 242 -2.4162 -3.8903 34.0714 9.2550 51.77 243 -5.2505 -6.7944 -13.9406 -8.6618 138.84 244 3.3643 -3.3992 -5.1766 -1.7372 105.28 245 -25.0292 3.0115 6.1676 -5.2834 116.61 246 13.4641 8.9411 2.6540 8.3531 48.32 247 3.7571 -12.4740 -0.4674 -3.0614 107.01 248 8.5599 -1.5406 -4.3440 0.8918 84.95 249 -15.5044 3.3524 -6.2204 -6.1241 102.91 250 15.8726 -12.0528 9.2138 4.3446 71.92 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 37.5327 -4.9011 84.3577 38.9964 2 0.2971 -1.2931 -2.7843 -1.2601 3 -32.6879 -70.7109 -41.2299 -48.2096 4 0.0006 5.6929 -2.3723 1.1071 5 -9.2557 -3.5402 -18.4027 -10.3995 6 -44.7097 -46.7413 -4.2985 -31.9165 7 -3.3160 -1.2558 -0.8236 -1.7985 8 0.1158 -4.7251 -9.6960 -4.7684 9 -1.1098 15.5414 2.1222 5.5179 10 17.8996 -8.6799 18.9041 9.3746 11 11.3928 -5.3292 9.7842 5.2826 12 29.1382 -3.4090 5.4848 10.4047 13 -2.0586 0.5257 -2.6862 -1.4064 14 0.3354 -6.7543 2.0677 -1.4504 15 3.8662 1.7578 3.6188 3.0809 16 -2.1629 -0.2081 -5.1591 -2.5100 17 -3.0916 -0.6040 2.3129 -0.4609 18 110.9375 -19.0623 33.9637 41.9463 19 -13.0844 -0.9302 2.1463 -3.9561 20 -3.6236 -33.3625 -47.0320 -28.0060 21 2.9943 -3.2504 23.8908 7.8782 22 -3.6193 -30.9522 44.1967 3.2084 23 -67.4512 1.9681 3.1199 -20.7877 24 7.4489 -4.0466 4.6438 2.6821 25 -11.8279 1.6536 1.4260 -2.9161 26 -0.9727 28.6133 3.3275 10.3227 27 -3.4990 -7.9279 -4.1511 -5.1927 28 2.9428 -9.2751 3.6575 -0.8916 29 -4.8057 18.0680 20.5280 11.2635 30 0.6456 0.0916 0.0259 0.2544 31 1.1664 -2.0671 -7.3310 -2.7439 32 -0.2053 22.0722 -5.8830 5.3280 33 1.4940 -0.8386 9.2753 3.3102 34 -2.0339 -0.6965 -8.9320 -3.8875 35 0.7682 3.7465 0.5674 1.6940 36 -1.3977 -0.7199 1.1221 -0.3318 37 -1.7096 -32.3414 51.5558 5.8349 38 5.8525 1.6990 0.1817 2.5777 39 9.0873 8.6447 2.8218 6.8513 40 0.1861 0.1343 -11.3229 -3.6675 41 -12.0192 2.0225 -17.1992 -9.0653 42 -3.3114 2.1312 -5.1328 -2.1043 43 -7.0098 -2.2399 -2.7942 -4.0146 44 1.4951 -15.6625 2.8134 -3.7846 45 -0.8455 -2.2786 3.7802 0.2187 46 -1.4329 -4.7204 -11.0673 -5.7402 47 11.3868 -0.3583 -4.8195 2.0696 48 5.0092 11.6491 1.4630 6.0404 49 0.9041 -6.4694 -16.4390 -7.3348 50 0.1138 0.0018 -1.4810 -0.4551 51 -0.6739 1.2107 0.1014 0.2127 52 0.0203 -1.8803 10.9136 3.0179 53 4.2656 -20.1098 -0.0916 -5.3119 54 -2.0381 -17.2935 6.4900 -4.2805 55 -9.1451 -14.7843 2.4296 -7.1666 56 -4.4251 -11.4366 -11.1490 -9.0036 57 -1.7466 11.8760 22.6955 10.9416 58 -1.2189 0.2309 -16.8460 -5.9447 59 -43.6203 -21.2160 68.0077 1.0572 60 4.7771 44.1045 -2.0242 15.6191 61 -67.0840 -3.3911 -5.0144 -25.1631 62 -34.1265 -0.4402 -9.2668 -14.6112 63 9.1501 7.4459 0.5779 5.7246 64 -5.2257 -4.3490 0.2093 -3.1218 65 85.1272 -7.3367 18.2406 32.0103 66 -5.2401 1.0857 31.5097 9.1184 67 -15.2606 -32.6776 3.0101 -14.9760 68 14.9891 5.4770 10.5726 10.3463 69 6.8763 0.3446 -1.6814 1.8465 70 0.4086 3.5445 -2.0444 0.6363 71 56.5402 3.0143 18.0767 25.8771 72 -0.4499 13.1095 9.0671 7.2422 73 -26.3644 -12.4806 5.1088 -11.2454 74 -33.6521 -27.4113 5.4836 -18.5266 75 -0.7236 -29.8115 35.3975 1.6208 76 -4.9815 -0.8846 21.9490 5.3609 77 0.1603 -0.0713 -3.6403 -1.1838 78 7.8594 1.2619 0.0540 3.0584 79 1.4988 -5.0096 1.8823 -0.5428 80 13.2016 -11.7419 7.1862 2.8820 81 12.6434 7.7414 0.1652 6.8500 82 21.6846 10.3726 0.7272 10.9281 83 54.1164 -15.2834 -2.2814 12.1839 84 5.1868 -4.0099 -1.4258 -0.0830 85 -31.9561 5.1067 2.0174 -8.2773 86 -71.9369 -36.7993 -25.3652 -44.7004 87 -91.1571 22.7325 17.7253 -16.8998 88 1.6166 -9.3539 38.8072 10.3566 89 3.7055 6.3895 -2.7279 2.4557 90 -0.4602 20.7588 6.4587 8.9191 91 -100.4203 2.3362 6.2178 -30.6221 92 -9.0060 -17.2912 75.2597 16.3208 93 -32.2898 -39.4014 31.2879 -13.4678 94 1.3213 -30.0668 0.2566 -9.4963 95 -26.7725 0.3671 3.8293 -7.5254 96 25.0950 -8.0722 22.7163 13.2464 97 -23.5943 2.0582 1.5204 -6.6719 98 1.5975 -0.6666 39.6924 13.5411 99 -2.7007 -127.3791 113.5340 -5.5153 100 5.1041 -5.6832 0.3080 -0.0904 101 -9.4122 1.7243 7.1058 -0.1941 102 12.5526 -16.1778 41.6735 12.6828 103 11.2749 -39.7656 47.8733 6.4609 104 33.0897 -1.4570 3.7473 11.7933 105 13.7184 -4.7276 0.1106 3.0338 106 26.9888 -105.2324 1.1274 -25.7054 107 -59.3468 -10.5885 4.9871 -21.6494 108 0.1730 -1.2324 -16.7438 -5.9344 109 1.8053 39.7790 35.3777 25.6540 110 4.1319 1.2850 9.5105 4.9758 111 46.8572 -0.1152 11.8021 19.5147 112 7.2058 -4.3485 0.1834 1.0136 113 -7.4959 -3.6750 1.4704 -3.2335 114 2.8392 -15.8301 14.6650 0.5580 115 -27.8015 0.1963 55.1515 9.1821 116 -3.9426 -6.1909 15.3793 1.7486 117 1.7950 -7.3009 8.6625 1.0522 118 16.4380 10.8663 7.0252 11.4432 119 -3.0336 -0.2882 0.4732 -0.9495 120 5.1625 0.3001 -3.1624 0.7667 121 -4.5466 1.3285 -0.4556 -1.2246 122 0.4185 8.7113 -26.4081 -5.7594 123 -7.2259 -33.3358 2.2979 -12.7546 124 4.1139 7.0221 -2.8375 2.7662 125 -0.0639 9.6493 -1.7592 2.6087 126 1.9580 3.9593 0.6488 2.1887 127 -8.7604 -3.8123 -14.5957 -9.0561 128 -22.0512 12.8584 -2.7852 -3.9927 129 -23.1735 29.2836 11.8301 5.9801 130 -23.0481 11.2453 21.1255 3.1075 131 8.3638 -0.9232 10.4482 5.9630 132 11.2122 4.8113 12.2398 9.4211 133 -74.1676 -41.9767 0.0440 -38.7001 134 1.5045 -4.0206 1.7844 -0.2439 135 -2.1246 -4.1501 2.4905 -1.2614 136 -0.7062 -33.0781 1.0388 -10.9152 137 4.0249 8.7422 5.2085 5.9918 138 -0.1252 21.7018 15.0619 12.2128 139 -1.0055 -1.1380 7.6039 1.8201 140 18.0075 8.7454 11.8985 12.8838 141 -2.4813 -0.2838 2.4847 -0.0935 142 0.2150 6.3832 -1.5331 1.6884 143 37.5650 -32.3613 3.8001 3.0013 144 4.6894 -52.1237 22.2647 -8.3899 145 0.8396 -14.9156 -1.0358 -5.0372 146 -3.0925 2.8376 1.2040 0.3164 147 -0.0873 -14.5523 -0.0027 -4.8808 148 -0.1815 -18.2706 -4.0229 -7.4917 149 -2.5857 19.6067 2.7130 6.5780 150 1.5047 0.6514 0.1369 0.7643 151 -1.3619 -39.5508 42.3634 0.4836 152 0.7238 -3.6109 -1.6110 -1.4994 153 -0.8256 -72.6439 -28.0870 -33.8521 154 -0.0295 -6.8964 25.1809 6.0850 155 40.8987 4.0497 19.0854 21.3446 156 3.9955 -2.7998 -0.3029 0.2976 157 7.3680 -1.1769 3.2180 3.1363 158 -6.9321 2.7067 3.1509 -0.3581 159 -2.6636 -4.4073 11.3043 1.4112 160 -16.9713 2.6703 -0.9595 -5.0868 161 32.1733 8.1456 -8.0721 10.7490 162 0.5012 -103.4249 79.4272 -7.8321 163 -1.7015 -0.4110 -1.0681 -1.0602 164 -1.0435 7.4444 -39.1826 -10.9273 165 0.6778 -11.8282 20.7219 3.1905 166 4.6236 -17.0830 5.5642 -2.2984 167 -0.4516 14.7059 15.9109 10.0551 168 -12.6650 18.8899 4.6763 3.6337 169 -13.0794 5.4461 -2.7443 -3.4592 170 -45.2994 18.5693 0.2715 -8.8195 171 11.0960 0.2575 -19.9964 -2.8809 172 -17.6578 -45.0858 -5.9363 -22.8933 173 -5.3559 17.5659 0.3993 4.2031 174 -2.7282 27.9154 0.7039 8.6304 175 0.5730 20.2964 -0.0696 6.9333 176 46.5376 69.1122 25.3074 46.9857 177 2.5364 -5.4885 2.8712 -0.0270 178 -16.4188 1.3907 8.5838 -2.1481 179 32.4572 1.4194 -4.9266 9.6500 180 -4.3202 0.1477 -5.2049 -3.1258 181 -16.4811 -17.0168 10.2622 -7.7453 182 -13.9491 -23.9139 -6.7177 -14.8602 183 0.3449 7.6688 2.5963 3.5367 184 -0.6792 -9.7820 -5.5735 -5.3449 185 -2.3844 -16.8141 21.6455 0.8157 186 -13.8099 -44.8023 -0.5135 -19.7086 187 -5.5298 -0.4843 9.1846 1.0568 188 1.3944 -8.4294 3.4649 -1.1900 189 3.4654 -0.7607 0.8555 1.1867 190 29.1618 11.6354 -7.7733 11.0080 191 5.6502 1.4339 -1.3599 1.9081 192 -14.2162 -0.3582 93.3334 26.2530 193 10.2827 -71.2461 3.7243 -19.0797 194 -1.0944 -20.4873 45.7339 8.0508 195 -2.9043 18.6624 6.8435 7.5339 196 -0.2591 39.3943 23.4506 20.8620 197 -38.3483 25.7508 11.4640 -0.3778 198 1.1635 26.3053 9.9744 12.4811 199 1.2608 -23.0482 -0.7150 -7.5008 200 -7.3662 -2.0769 -18.4123 -9.2851 201 22.9817 -18.7980 3.2763 2.4866 202 -3.8106 14.2988 3.6574 4.7152 203 5.2693 3.7839 30.5896 13.2143 204 6.6943 3.0589 14.1065 7.9532 205 0.4300 -21.3590 -0.2542 -7.0611 206 -25.4501 1.3671 18.3582 -1.9083 207 -4.5443 2.1712 -0.2724 -0.8818 208 0.3873 0.4514 6.8935 2.5774 209 -0.4386 27.8034 -5.9027 7.1540 210 0.5569 -45.0656 -9.1075 -17.8721 211 -19.8044 -1.9928 6.9618 -4.9451 212 -1.0881 1.0598 2.7451 0.9056 213 2.0246 18.3251 -1.2455 6.3681 214 52.3238 7.4743 -19.0057 13.5975 215 2.7290 -3.0045 -0.3371 -0.2042 216 3.1255 15.3740 -0.0204 6.1597 217 10.4428 2.7642 1.5435 4.9169 218 -0.6698 0.9951 8.7165 3.0139 219 -9.4101 1.1929 -0.1166 -2.7779 220 8.3800 -25.7399 -5.2102 -7.5234 221 5.1521 4.1113 -9.8536 -0.1967 222 11.4546 -3.3398 1.8000 3.3049 223 -0.8191 -0.4445 -1.1143 -0.7926 224 -1.4583 0.5845 -1.3520 -0.7419 225 -4.7969 -6.6883 -23.2132 -11.5661 226 -39.3984 3.8170 1.6493 -11.3107 227 -7.7478 -6.5590 14.3617 0.0183 228 3.2418 -6.8336 0.1924 -1.1332 229 13.4656 22.1916 16.4074 17.3549 230 4.3242 -71.2633 6.3631 -20.1920 231 -1.8262 -1.0155 2.7972 -0.0148 232 4.0484 10.5775 0.9741 5.2000 233 -13.2748 -1.6429 2.2585 -4.2197 234 2.2703 -25.7671 0.7951 -7.5672 235 -0.1969 -0.4449 -5.3051 -1.9823 236 1.5270 19.0068 1.4477 7.3272 237 -4.8602 -3.2497 7.5368 -0.1910 238 4.7678 2.2302 4.7173 3.9051 239 4.0334 -8.8981 1.0509 -1.2712 240 -0.3345 2.3879 -1.7493 0.1014 241 -0.3880 24.1738 4.0817 9.2892 242 4.8710 32.4541 -8.1492 9.7253 243 -9.0545 -18.7120 0.8607 -8.9686 244 -10.9676 1.6792 3.8347 -1.8179 245 2.8521 5.2121 -22.5543 -4.8300 246 7.4054 22.4809 -0.2410 9.8818 247 -11.8949 4.3811 -1.0970 -2.8703 248 1.1662 5.8584 -6.8218 0.0676 249 2.6231 -1.2055 -24.7925 -7.7916 250 -6.2055 17.1194 4.9254 5.2798 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0041 -0.0017 -0.0066 0.0124 0.0083 2 -0.0014 -0.0001 -0.0004 0.0019 0.0013 3 -0.0043 -0.0058 -0.0033 0.0134 0.0089 4 0.0000 -0.0002 -0.0004 0.0006 0.0004 5 -0.0015 -0.0006 -0.0055 0.0076 0.0051 6 -0.0041 -0.0011 -0.0175 0.0227 0.0151 7 -0.0136 -0.0005 0.0000 0.0141 0.0094 8 -0.0006 -0.0030 -0.0012 0.0048 0.0032 9 -0.0001 -0.0023 -0.0038 0.0062 0.0041 10 -0.0092 -0.0011 -0.0034 0.0137 0.0092 11 -0.0078 -0.0043 -0.0034 0.0155 0.0103 12 -0.0584 -0.0276 0.0000 0.0860 0.0573 13 -0.0001 0.0000 -0.0001 0.0002 0.0002 14 -0.0005 -0.0065 0.0000 0.0071 0.0047 15 -0.0023 -0.0008 -0.0003 0.0034 0.0023 16 -0.0037 -0.0007 -0.0005 0.0050 0.0033 17 -0.0002 0.0000 -0.0002 0.0004 0.0003 18 -0.1046 -0.0010 -0.0016 0.1072 0.0714 19 -0.0015 -0.0001 -0.0003 0.0019 0.0013 20 -0.0579 -0.0095 -0.0029 0.0703 0.0469 21 -0.0076 0.0000 -0.0011 0.0087 0.0058 22 -0.0018 -0.0131 -0.0099 0.0248 0.0165 23 -0.0669 0.0000 -0.0003 0.0672 0.0448 24 -0.0012 -0.0005 -0.0001 0.0017 0.0012 25 -0.0013 -0.0003 -0.0024 0.0039 0.0026 26 -0.0001 -0.0074 -0.0022 0.0097 0.0065 27 -0.0077 -0.0015 -0.0007 0.0099 0.0066 28 -0.0007 -0.0028 -0.0003 0.0039 0.0026 29 -0.0002 -0.0099 -0.0012 0.0113 0.0075 30 -0.0001 0.0000 0.0000 0.0001 0.0001 31 -0.0193 -0.0001 -0.0055 0.0249 0.0166 32 -0.0008 -0.0024 -0.0003 0.0035 0.0024 33 0.0000 0.0000 -0.0067 0.0068 0.0045 34 -0.0052 -0.0001 -0.0089 0.0143 0.0095 35 -0.0011 -0.0005 -0.0012 0.0028 0.0018 36 -0.0010 -0.0067 0.0000 0.0077 0.0052 37 -0.0002 -0.0131 -0.0052 0.0185 0.0124 38 -0.0033 -0.0050 0.0000 0.0083 0.0056 39 -0.0067 -0.0008 -0.0001 0.0076 0.0050 40 0.0000 -0.0005 -0.0035 0.0040 0.0026 41 -0.0024 -0.0001 -0.0025 0.0050 0.0033 42 -0.0006 -0.0002 -0.0004 0.0012 0.0008 43 -0.0066 -0.0003 -0.0002 0.0071 0.0047 44 -0.0002 -0.0021 -0.0013 0.0036 0.0024 45 0.0000 -0.0005 -0.0004 0.0009 0.0006 46 -0.0020 -0.0006 -0.0018 0.0044 0.0030 47 -0.0033 -0.0006 -0.0004 0.0043 0.0028 48 -0.0027 -0.0011 0.0000 0.0038 0.0025 49 -0.0001 -0.0147 -0.0008 0.0157 0.0105 50 -0.0001 0.0000 -0.0001 0.0002 0.0001 51 -0.0010 -0.0016 0.0000 0.0026 0.0017 52 -0.0001 -0.0065 -0.0026 0.0092 0.0062 53 -0.0001 -0.0058 -0.0011 0.0071 0.0047 54 -0.0007 -0.0020 -0.0003 0.0031 0.0020 55 -0.0101 -0.0030 -0.0003 0.0134 0.0090 56 -0.0015 -0.0073 -0.0004 0.0092 0.0061 57 -0.0053 -0.0116 -0.0068 0.0237 0.0158 58 -0.0050 -0.0010 -0.0019 0.0079 0.0053 59 -0.0293 -0.0042 -0.0051 0.0386 0.0258 60 -0.0003 -0.0123 -0.0010 0.0137 0.0091 61 -0.0086 -0.0016 -0.0013 0.0116 0.0077 62 -0.0094 -0.0004 -0.0011 0.0109 0.0072 63 -0.0117 -0.0004 0.0000 0.0122 0.0081 64 -0.0077 -0.0006 0.0000 0.0083 0.0056 65 -0.0907 -0.0006 -0.0015 0.0928 0.0619 66 -0.0041 0.0000 -0.0036 0.0077 0.0051 67 -0.0050 -0.0074 0.0000 0.0124 0.0083 68 -0.0131 -0.0024 -0.0014 0.0169 0.0113 69 -0.0019 0.0000 -0.0011 0.0030 0.0020 70 0.0000 -0.0003 -0.0006 0.0008 0.0006 71 -0.0148 -0.0245 -0.0021 0.0414 0.0276 72 -0.0005 -0.0141 -0.0005 0.0151 0.0101 73 -0.0654 -0.0028 -0.0012 0.0694 0.0462 74 -0.0387 -0.0179 -0.0078 0.0644 0.0429 75 -0.0051 -0.0025 -0.0016 0.0092 0.0061 76 -0.0230 -0.0007 -0.0009 0.0247 0.0164 77 0.0000 -0.0002 -0.0007 0.0009 0.0006 78 -0.0030 -0.0030 -0.0005 0.0065 0.0044 79 -0.0010 -0.0008 -0.0002 0.0019 0.0013 80 -0.0312 -0.0010 -0.0005 0.0327 0.0218 81 -0.0011 -0.0020 -0.0011 0.0041 0.0027 82 -0.0093 -0.0012 -0.0018 0.0123 0.0082 83 -0.0091 -0.0037 -0.0026 0.0153 0.0102 84 -0.0080 -0.0092 -0.0001 0.0173 0.0115 85 -0.0146 -0.0001 -0.0001 0.0147 0.0098 86 -0.0337 -0.0143 -0.0099 0.0579 0.0386 87 -0.1599 -0.0038 -0.0044 0.1680 0.1120 88 -0.0003 -0.0025 -0.0034 0.0062 0.0041 89 -0.0004 -0.0060 -0.0002 0.0066 0.0044 90 0.0000 -0.0030 -0.0008 0.0038 0.0025 91 -0.1326 -0.0001 -0.0001 0.1328 0.0885 92 -0.0008 -0.0249 -0.0088 0.0344 0.0230 93 -0.0291 -0.0038 -0.0037 0.0365 0.0244 94 -0.0001 -0.0022 0.0000 0.0023 0.0015 95 -0.0110 -0.0001 -0.0009 0.0121 0.0081 96 -0.0115 -0.0020 -0.0163 0.0298 0.0199 97 -0.0459 -0.0051 -0.0005 0.0515 0.0343 98 -0.0060 -0.0049 -0.0063 0.0172 0.0115 99 -0.0287 -0.0984 -0.0087 0.1358 0.0905 100 -0.0009 -0.0020 0.0000 0.0028 0.0019 101 -0.0020 -0.0002 -0.0028 0.0050 0.0033 102 -0.0019 -0.0110 -0.0030 0.0159 0.0106 103 -0.0032 -0.0271 -0.0017 0.0320 0.0213 104 -0.0261 -0.0007 -0.0007 0.0275 0.0183 105 -0.0190 -0.0036 0.0000 0.0227 0.0151 106 -0.0050 -0.0373 0.0000 0.0423 0.0282 107 -0.0158 -0.0008 -0.0014 0.0180 0.0120 108 -0.0005 -0.0002 -0.0009 0.0016 0.0011 109 -0.0052 -0.0098 -0.0073 0.0223 0.0149 110 -0.0031 -0.0008 -0.0063 0.0102 0.0068 111 -0.0398 0.0000 -0.0049 0.0447 0.0298 112 -0.0059 -0.0006 0.0000 0.0065 0.0044 113 -0.0044 -0.0001 -0.0052 0.0097 0.0064 114 -0.0050 -0.0023 -0.0008 0.0082 0.0055 115 -0.0279 -0.0315 -0.0030 0.0624 0.0416 116 -0.0012 -0.0030 -0.0024 0.0066 0.0044 117 -0.0004 -0.0005 -0.0007 0.0016 0.0010 118 -0.0095 -0.0025 -0.0001 0.0120 0.0080 119 -0.0007 -0.0020 0.0000 0.0027 0.0018 120 -0.0010 -0.0003 -0.0007 0.0020 0.0013 121 -0.0015 -0.0033 -0.0002 0.0049 0.0033 122 0.0000 -0.0007 -0.0058 0.0064 0.0043 123 -0.0014 -0.0064 -0.0024 0.0102 0.0068 124 -0.0011 -0.0004 -0.0006 0.0020 0.0014 125 0.0000 -0.0004 -0.0001 0.0005 0.0004 126 -0.0003 -0.0019 0.0000 0.0022 0.0015 127 -0.0017 -0.0012 -0.0076 0.0105 0.0070 128 -0.0252 -0.0250 -0.0002 0.0505 0.0336 129 -0.0043 -0.0175 -0.0039 0.0257 0.0172 130 -0.0113 -0.0051 -0.0097 0.0261 0.0174 131 -0.0108 -0.0019 -0.0018 0.0145 0.0097 132 -0.0174 -0.0022 -0.0004 0.0200 0.0134 133 -0.0474 -0.0318 0.0000 0.0792 0.0528 134 -0.0031 -0.0002 -0.0025 0.0058 0.0039 135 -0.0021 -0.0014 -0.0004 0.0040 0.0027 136 -0.0006 -0.0208 -0.0005 0.0219 0.0146 137 -0.0010 -0.0025 -0.0009 0.0044 0.0030 138 0.0000 -0.0037 -0.0041 0.0078 0.0052 139 -0.0010 -0.0005 -0.0025 0.0040 0.0027 140 -0.0037 -0.0051 -0.0016 0.0104 0.0069 141 -0.0002 0.0000 -0.0020 0.0022 0.0015 142 -0.0011 -0.0012 -0.0007 0.0030 0.0020 143 -0.0163 -0.0111 -0.0002 0.0275 0.0184 144 -0.0016 -0.0403 -0.0017 0.0436 0.0291 145 -0.0012 -0.0042 0.0000 0.0054 0.0036 146 -0.0016 -0.0039 0.0000 0.0055 0.0037 147 -0.0004 -0.0043 0.0000 0.0047 0.0031 148 -0.0002 -0.0061 -0.0002 0.0064 0.0043 149 0.0000 -0.0039 -0.0051 0.0090 0.0060 150 -0.0012 -0.0006 -0.0001 0.0019 0.0013 151 -0.0011 -0.0239 -0.0045 0.0295 0.0197 152 0.0000 -0.0006 -0.0005 0.0011 0.0007 153 -0.0043 -0.1060 -0.0005 0.1108 0.0738 154 0.0000 -0.0058 -0.0025 0.0083 0.0055 155 -0.0116 -0.0006 -0.0072 0.0194 0.0129 156 -0.0046 -0.0014 0.0000 0.0060 0.0040 157 -0.0031 -0.0004 -0.0004 0.0039 0.0026 158 -0.0084 -0.0001 -0.0011 0.0096 0.0064 159 -0.0004 -0.0013 -0.0020 0.0036 0.0024 160 -0.0055 -0.0002 0.0000 0.0057 0.0038 161 -0.0146 -0.0018 -0.0011 0.0174 0.0116 162 -0.0109 -0.0361 -0.0085 0.0556 0.0371 163 -0.0003 -0.0002 0.0000 0.0006 0.0004 164 -0.0008 -0.0003 -0.0050 0.0060 0.0040 165 0.0000 -0.0225 -0.0044 0.0269 0.0179 166 -0.0007 -0.0083 -0.0055 0.0145 0.0097 167 -0.0003 -0.0018 -0.0057 0.0078 0.0052 168 -0.0162 -0.0022 -0.0007 0.0190 0.0127 169 -0.0060 -0.0001 -0.0001 0.0062 0.0041 170 -0.0163 -0.0025 -0.0003 0.0191 0.0127 171 -0.0012 -0.0087 -0.0092 0.0192 0.0128 172 -0.0052 -0.0166 -0.0008 0.0227 0.0151 173 -0.0134 -0.0545 -0.0121 0.0800 0.0533 174 -0.0017 -0.0155 -0.0162 0.0334 0.0223 175 -0.0050 -0.0205 0.0000 0.0255 0.0170 176 -0.0078 -0.0266 -0.0016 0.0360 0.0240 177 -0.0014 -0.0001 -0.0003 0.0018 0.0012 178 -0.0034 -0.0007 -0.0005 0.0046 0.0031 179 -0.0072 -0.0013 -0.0049 0.0133 0.0089 180 -0.0004 -0.0006 -0.0024 0.0034 0.0023 181 -0.0014 -0.0012 -0.0063 0.0089 0.0059 182 -0.0059 -0.0061 -0.0208 0.0328 0.0219 183 0.0000 -0.0020 -0.0002 0.0022 0.0014 184 -0.0001 -0.0040 -0.0015 0.0056 0.0037 185 -0.0006 -0.0018 -0.0098 0.0122 0.0082 186 -0.0016 -0.0248 -0.0042 0.0306 0.0204 187 -0.0096 -0.0001 -0.0007 0.0104 0.0069 188 -0.0015 -0.0041 -0.0001 0.0058 0.0039 189 -0.0066 -0.0001 -0.0007 0.0075 0.0050 190 -0.0058 -0.0026 -0.0018 0.0102 0.0068 191 -0.0005 -0.0002 -0.0001 0.0009 0.0006 192 -0.0070 -0.0002 -0.0150 0.0222 0.0148 193 -0.0091 -0.0272 -0.0021 0.0384 0.0256 194 -0.0015 -0.0084 -0.0092 0.0191 0.0127 195 -0.0023 -0.0033 -0.0004 0.0059 0.0039 196 0.0000 -0.0107 -0.0053 0.0161 0.0107 197 -0.0145 -0.0324 -0.0007 0.0476 0.0318 198 -0.0018 -0.0380 -0.0015 0.0413 0.0275 199 -0.0001 -0.0252 -0.0001 0.0254 0.0169 200 -0.0031 -0.0015 -0.0024 0.0070 0.0046 201 -0.0093 -0.0143 -0.0001 0.0238 0.0159 202 -0.0002 -0.0051 -0.0010 0.0063 0.0042 203 -0.0015 -0.0007 -0.0026 0.0049 0.0032 204 -0.0013 -0.0001 -0.0089 0.0103 0.0069 205 0.0000 -0.0067 0.0000 0.0067 0.0045 206 -0.0063 -0.0013 -0.0013 0.0088 0.0059 207 -0.0003 -0.0091 0.0000 0.0094 0.0063 208 0.0000 0.0000 -0.0010 0.0010 0.0007 209 -0.0001 -0.0062 -0.0028 0.0090 0.0060 210 -0.0001 -0.0112 -0.0008 0.0120 0.0080 211 -0.0022 -0.0001 -0.0013 0.0036 0.0024 212 -0.0092 -0.0001 -0.0001 0.0095 0.0063 213 -0.0012 -0.0033 -0.0001 0.0047 0.0031 214 -0.0330 0.0000 -0.0028 0.0358 0.0239 215 -0.0002 -0.0029 0.0000 0.0031 0.0021 216 -0.0011 -0.0018 0.0000 0.0029 0.0019 217 -0.0011 -0.0014 -0.0013 0.0038 0.0026 218 -0.0002 -0.0003 -0.0022 0.0027 0.0018 219 -0.0022 -0.0002 0.0000 0.0024 0.0016 220 -0.0009 -0.0212 -0.0003 0.0224 0.0149 221 -0.0003 -0.0001 -0.0021 0.0025 0.0017 222 -0.0036 -0.0001 -0.0005 0.0042 0.0028 223 -0.0002 -0.0001 -0.0008 0.0011 0.0007 224 -0.0002 -0.0015 0.0000 0.0017 0.0011 225 -0.0020 -0.0010 -0.0033 0.0063 0.0042 226 -0.0224 -0.0002 -0.0001 0.0228 0.0152 227 -0.0048 -0.0044 -0.0073 0.0166 0.0110 228 -0.0009 -0.0022 0.0000 0.0031 0.0021 229 -0.0108 -0.0105 -0.0040 0.0254 0.0169 230 -0.0032 -0.0257 -0.0017 0.0306 0.0204 231 -0.0003 -0.0006 -0.0001 0.0010 0.0006 232 -0.0045 -0.0036 0.0000 0.0080 0.0054 233 -0.0022 -0.0007 -0.0005 0.0034 0.0022 234 -0.0006 -0.0092 0.0000 0.0098 0.0065 235 -0.0008 0.0000 -0.0024 0.0033 0.0022 236 0.0000 -0.0051 -0.0003 0.0054 0.0036 237 -0.0027 -0.0054 -0.0014 0.0094 0.0063 238 -0.0025 -0.0011 -0.0011 0.0048 0.0032 239 -0.0018 -0.0014 0.0000 0.0031 0.0021 240 -0.0003 -0.0001 -0.0041 0.0046 0.0030 241 -0.0029 -0.0045 -0.0039 0.0113 0.0076 242 -0.0046 -0.0172 -0.0031 0.0249 0.0166 243 -0.0032 -0.0018 0.0000 0.0050 0.0033 244 -0.0045 -0.0009 -0.0003 0.0056 0.0038 245 -0.0002 -0.0046 -0.0047 0.0095 0.0063 246 -0.0003 -0.0071 -0.0012 0.0087 0.0058 247 -0.0105 -0.0003 0.0000 0.0108 0.0072 248 -0.0001 -0.0061 -0.0003 0.0066 0.0044 249 -0.0022 0.0000 -0.0066 0.0087 0.0058 250 -0.0064 -0.0016 -0.0008 0.0088 0.0058 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 3.8976 eV 318.11 nm f=0.0091 =0.000 76 -> 77 0.70044 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1238.64497513 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.2142 eV 294.21 nm f=0.0013 =0.000 76 -> 78 0.70616 Excited State 3: Singlet-A 4.3258 eV 286.62 nm f=0.0096 =0.000 75 -> 77 0.69888 Excited State 4: Singlet-A 4.3766 eV 283.29 nm f=0.0004 =0.000 76 -> 79 0.70311 Excited State 5: Singlet-A 4.5538 eV 272.26 nm f=0.0054 =0.000 74 -> 77 -0.22633 76 -> 80 0.66628 Excited State 6: Singlet-A 4.5577 eV 272.03 nm f=0.0166 =0.000 74 -> 77 0.65153 76 -> 80 0.23263 Excited State 7: Singlet-A 4.6405 eV 267.18 nm f=0.0104 =0.000 76 -> 81 0.64846 76 -> 82 0.24486 Excited State 8: Singlet-A 4.6877 eV 264.49 nm f=0.0033 =0.000 75 -> 78 0.70196 Excited State 9: Singlet-A 4.7063 eV 263.44 nm f=0.0044 =0.000 73 -> 77 0.68725 76 -> 82 0.11759 Excited State 10: Singlet-A 4.8257 eV 256.93 nm f=0.0100 =0.000 76 -> 82 0.27808 76 -> 83 0.62753 Excited State 11: Singlet-A 4.8365 eV 256.35 nm f=0.0111 =0.000 75 -> 79 0.68191 76 -> 82 -0.14244 Excited State 12: Singlet-A 4.8670 eV 254.74 nm f=0.0612 =0.000 73 -> 84 -0.11011 75 -> 79 0.13490 76 -> 81 -0.20546 76 -> 82 0.50505 76 -> 83 -0.31470 76 -> 84 0.11532 76 -> 85 0.11636 76 -> 86 0.10097 Excited State 13: Singlet-A 4.8830 eV 253.91 nm f=0.0002 =0.000 74 -> 78 0.69258 Excited State 14: Singlet-A 4.9076 eV 252.64 nm f=0.0049 =0.000 76 -> 82 -0.14850 76 -> 84 0.49693 76 -> 85 0.45779 Excited State 15: Singlet-A 4.9798 eV 248.97 nm f=0.0025 =0.000 76 -> 85 -0.10115 76 -> 86 0.68098 Excited State 16: Singlet-A 5.0201 eV 246.98 nm f=0.0036 =0.000 75 -> 80 0.69451 Excited State 17: Singlet-A 5.0324 eV 246.37 nm f=0.0003 =0.000 74 -> 79 0.69358 Excited State 18: Singlet-A 5.0569 eV 245.18 nm f=0.0771 =0.000 73 -> 78 0.14645 75 -> 81 0.43338 76 -> 84 0.30953 76 -> 85 -0.36206 76 -> 87 0.10239 Excited State 19: Singlet-A 5.0700 eV 244.55 nm f=0.0014 =0.000 73 -> 78 0.68110 75 -> 81 -0.14476 Excited State 20: Singlet-A 5.1032 eV 242.95 nm f=0.0504 =0.000 72 -> 77 0.11756 75 -> 81 0.51882 76 -> 84 -0.23345 76 -> 85 0.27329 76 -> 87 -0.21381 Excited State 21: Singlet-A 5.1702 eV 239.80 nm f=0.0064 =0.000 72 -> 77 0.34209 75 -> 82 0.14766 76 -> 87 0.57104 Excited State 22: Singlet-A 5.1829 eV 239.22 nm f=0.0181 =0.000 72 -> 77 0.49026 74 -> 80 -0.13391 75 -> 82 -0.42770 76 -> 87 -0.15885 Excited State 23: Singlet-A 5.1937 eV 238.72 nm f=0.0480 =0.000 72 -> 77 0.28684 75 -> 82 0.51604 76 -> 84 0.12257 76 -> 85 -0.13015 76 -> 87 -0.27283 Excited State 24: Singlet-A 5.2239 eV 237.34 nm f=0.0013 =0.000 72 -> 77 0.12382 74 -> 80 0.67402 74 -> 81 -0.13288 Excited State 25: Singlet-A 5.2365 eV 236.77 nm f=0.0029 =0.000 73 -> 79 0.69692 Excited State 26: Singlet-A 5.2651 eV 235.48 nm f=0.0069 =0.000 74 -> 80 0.11991 74 -> 81 0.65854 75 -> 83 0.14862 76 -> 88 -0.10720 Excited State 27: Singlet-A 5.2930 eV 234.24 nm f=0.0072 =0.000 74 -> 81 0.11461 75 -> 83 -0.21016 75 -> 84 -0.22830 76 -> 88 0.59212 Excited State 28: Singlet-A 5.2992 eV 233.97 nm f=0.0027 =0.000 74 -> 81 -0.10360 75 -> 83 0.65360 76 -> 88 0.22350 Excited State 29: Singlet-A 5.3484 eV 231.82 nm f=0.0081 =0.000 75 -> 84 0.63979 75 -> 85 0.10019 76 -> 88 0.19338 Excited State 30: Singlet-A 5.3785 eV 230.52 nm f=0.0001 =0.000 74 -> 82 -0.12346 76 -> 89 0.67817 76 -> 90 -0.11598 Excited State 31: Singlet-A 5.3857 eV 230.21 nm f=0.0181 =0.000 73 -> 81 0.13025 74 -> 82 0.66047 76 -> 89 0.10634 Excited State 32: Singlet-A 5.4117 eV 229.10 nm f=0.0024 =0.000 73 -> 80 0.33798 75 -> 85 0.59703 Excited State 33: Singlet-A 5.4238 eV 228.59 nm f=0.0045 =0.000 73 -> 80 0.60203 75 -> 85 -0.31726 75 -> 86 0.13155 Excited State 34: Singlet-A 5.4292 eV 228.37 nm f=0.0100 =0.000 75 -> 86 -0.11861 76 -> 89 0.12892 76 -> 90 0.66691 Excited State 35: Singlet-A 5.4495 eV 227.51 nm f=0.0021 =0.000 75 -> 85 0.10302 75 -> 86 0.67685 76 -> 90 0.12637 Excited State 36: Singlet-A 5.4915 eV 225.77 nm f=0.0056 =0.000 73 -> 81 0.18944 73 -> 82 0.11090 74 -> 83 0.66541 Excited State 37: Singlet-A 5.4940 eV 225.67 nm f=0.0132 =0.000 73 -> 81 0.56508 73 -> 82 0.28166 74 -> 83 -0.21907 Excited State 38: Singlet-A 5.5279 eV 224.29 nm f=0.0061 =0.000 74 -> 84 0.65686 74 -> 85 -0.10763 76 -> 91 -0.15377 Excited State 39: Singlet-A 5.5561 eV 223.15 nm f=0.0053 =0.000 72 -> 78 0.70042 Excited State 40: Singlet-A 5.5962 eV 221.55 nm f=0.0029 =0.000 74 -> 84 0.17654 74 -> 85 0.42553 76 -> 91 0.45809 76 -> 92 0.18636 Excited State 41: Singlet-A 5.6114 eV 220.95 nm f=0.0035 =0.000 74 -> 85 0.50543 74 -> 86 -0.18695 76 -> 91 -0.37632 76 -> 92 -0.18519 Excited State 42: Singlet-A 5.6427 eV 219.73 nm f=0.0009 =0.000 74 -> 85 0.14564 74 -> 86 0.58083 75 -> 87 0.31934 76 -> 92 -0.15374 Excited State 43: Singlet-A 5.6556 eV 219.22 nm f=0.0047 =0.000 74 -> 85 -0.10723 74 -> 86 -0.32236 75 -> 87 0.59738 Excited State 44: Singlet-A 5.6712 eV 218.62 nm f=0.0028 =0.000 73 -> 82 -0.12677 73 -> 83 -0.15777 76 -> 91 -0.19666 76 -> 92 0.58706 76 -> 93 0.21066 Excited State 45: Singlet-A 5.6825 eV 218.19 nm f=0.0006 =0.000 73 -> 83 0.66818 76 -> 92 0.14817 Excited State 46: Singlet-A 5.7110 eV 217.10 nm f=0.0031 =0.000 72 -> 79 0.69672 Excited State 47: Singlet-A 5.7500 eV 215.63 nm f=0.0029 =0.000 73 -> 82 0.17444 73 -> 84 0.13113 73 -> 85 0.10174 75 -> 88 -0.19090 76 -> 91 0.10872 76 -> 93 0.56744 Excited State 48: Singlet-A 5.7579 eV 215.33 nm f=0.0030 =0.000 73 -> 84 0.23182 73 -> 85 0.11667 75 -> 88 0.61756 Excited State 49: Singlet-A 5.7666 eV 215.00 nm f=0.0111 =0.000 73 -> 84 0.42393 73 -> 85 0.42293 75 -> 88 -0.21411 76 -> 93 -0.24373 Excited State 50: Singlet-A 5.8238 eV 212.89 nm f=0.0001 =0.000 74 -> 87 0.62607 75 -> 89 0.11190 76 -> 94 -0.27412 Excited State 51: Singlet-A 5.8292 eV 212.70 nm f=0.0019 =0.000 73 -> 85 -0.18309 73 -> 86 0.58352 74 -> 87 0.10622 76 -> 94 0.29014 Excited State 52: Singlet-A 5.8424 eV 212.21 nm f=0.0064 =0.000 73 -> 86 -0.33093 74 -> 87 0.23079 75 -> 89 0.12939 76 -> 94 0.54832 Excited State 53: Singlet-A 5.8539 eV 211.80 nm f=0.0049 =0.000 73 -> 86 0.12578 74 -> 87 -0.14299 75 -> 89 0.66287 Excited State 54: Singlet-A 5.8863 eV 210.63 nm f=0.0023 =0.000 72 -> 80 0.48292 72 -> 81 0.17600 73 -> 85 0.14862 76 -> 95 0.42614 Excited State 55: Singlet-A 5.8955 eV 210.30 nm f=0.0097 =0.000 72 -> 80 0.48931 72 -> 81 -0.15802 73 -> 85 -0.10678 75 -> 90 0.21169 76 -> 95 -0.37240 Excited State 56: Singlet-A 5.9053 eV 209.96 nm f=0.0066 =0.000 72 -> 81 0.15720 72 -> 82 -0.19779 73 -> 84 -0.14212 73 -> 85 0.24480 73 -> 87 -0.10430 74 -> 88 0.11230 75 -> 90 0.49371 76 -> 95 -0.11663 Excited State 57: Singlet-A 5.9134 eV 209.67 nm f=0.0165 =0.000 72 -> 81 -0.24915 72 -> 82 0.18047 73 -> 84 0.13067 73 -> 85 -0.20373 74 -> 88 0.18277 75 -> 90 0.38091 76 -> 95 0.35392 Excited State 58: Singlet-A 5.9463 eV 208.50 nm f=0.0059 =0.000 71 -> 77 -0.29474 74 -> 88 0.59386 75 -> 90 -0.11504 Excited State 59: Singlet-A 5.9604 eV 208.01 nm f=0.0274 =0.000 71 -> 77 0.27180 72 -> 81 0.47643 72 -> 82 0.20385 73 -> 81 -0.11321 73 -> 82 0.22293 73 -> 85 -0.12188 Excited State 60: Singlet-A 5.9677 eV 207.76 nm f=0.0102 =0.000 71 -> 77 0.44044 72 -> 81 -0.16359 74 -> 88 0.23788 74 -> 89 -0.12018 75 -> 90 -0.14330 75 -> 91 -0.39171 Excited State 61: Singlet-A 5.9998 eV 206.65 nm f=0.0082 =0.000 71 -> 77 0.29647 72 -> 81 -0.22206 72 -> 82 -0.22805 74 -> 88 0.10916 74 -> 91 -0.16037 75 -> 91 0.46615 Excited State 62: Singlet-A 6.0164 eV 206.08 nm f=0.0079 =0.000 72 -> 82 -0.22241 73 -> 87 0.64340 Excited State 63: Singlet-A 6.0465 eV 205.05 nm f=0.0089 =0.000 74 -> 89 0.63901 75 -> 91 -0.13285 76 -> 96 -0.20131 Excited State 64: Singlet-A 6.0561 eV 204.73 nm f=0.0062 =0.000 74 -> 89 0.22075 74 -> 90 -0.12354 76 -> 96 0.63687 Excited State 65: Singlet-A 6.0758 eV 204.06 nm f=0.0669 =0.000 72 -> 82 -0.13724 72 -> 84 -0.20878 73 -> 82 0.24330 73 -> 84 -0.13737 73 -> 88 0.34162 74 -> 89 -0.11526 74 -> 90 0.22418 74 -> 91 0.11639 75 -> 91 -0.17132 76 -> 96 0.19286 Excited State 66: Singlet-A 6.1007 eV 203.23 nm f=0.0052 =0.000 72 -> 84 0.12239 73 -> 88 -0.20478 74 -> 90 0.61595 75 -> 92 0.13756 Excited State 67: Singlet-A 6.1284 eV 202.31 nm f=0.0086 =0.000 72 -> 82 0.32527 72 -> 84 0.17680 73 -> 85 0.10438 73 -> 87 0.10499 73 -> 88 0.36775 73 -> 89 -0.12435 73 -> 91 0.14312 74 -> 90 0.13311 75 -> 91 0.10952 75 -> 92 -0.28254 Excited State 68: Singlet-A 6.1311 eV 202.22 nm f=0.0119 =0.000 72 -> 82 0.18505 73 -> 88 0.17569 74 -> 91 -0.13873 75 -> 92 0.60354 Excited State 69: Singlet-A 6.1634 eV 201.16 nm f=0.0021 =0.000 72 -> 83 0.69171 Excited State 70: Singlet-A 6.1808 eV 200.60 nm f=0.0005 =0.000 76 -> 97 0.69021 Excited State 71: Singlet-A 6.2112 eV 199.61 nm f=0.0286 =0.000 72 -> 84 0.11300 73 -> 88 0.10762 74 -> 91 -0.26255 75 -> 91 -0.10009 75 -> 93 0.59455 Excited State 72: Singlet-A 6.2177 eV 199.40 nm f=0.0106 =0.000 72 -> 84 0.42211 73 -> 88 0.12745 73 -> 89 0.25755 73 -> 91 -0.13714 74 -> 91 -0.20285 75 -> 93 -0.21964 76 -> 98 -0.30335 Excited State 73: Singlet-A 6.2294 eV 199.03 nm f=0.0500 =0.000 73 -> 88 0.18841 73 -> 89 0.46357 73 -> 90 -0.15327 74 -> 91 0.11266 76 -> 98 0.39944 Excited State 74: Singlet-A 6.2586 eV 198.10 nm f=0.0465 =0.000 72 -> 82 0.15158 73 -> 84 -0.11649 73 -> 88 -0.15338 73 -> 89 0.34850 73 -> 90 -0.14221 73 -> 91 0.18419 74 -> 91 0.18721 75 -> 93 0.20651 76 -> 98 -0.32584 Excited State 75: Singlet-A 6.2646 eV 197.91 nm f=0.0064 =0.000 72 -> 84 0.30400 72 -> 85 0.23884 73 -> 89 -0.11359 73 -> 90 0.20157 73 -> 91 -0.10943 74 -> 91 0.34502 74 -> 92 -0.23922 75 -> 93 0.17620 75 -> 94 -0.10307 Excited State 76: Singlet-A 6.2767 eV 197.53 nm f=0.0182 =0.000 72 -> 85 0.49008 73 -> 84 -0.10523 73 -> 88 -0.14080 73 -> 89 0.14033 73 -> 91 0.20243 74 -> 91 -0.22316 76 -> 98 0.19472 Excited State 77: Singlet-A 6.2909 eV 197.08 nm f=0.0007 =0.000 72 -> 85 0.25388 72 -> 86 -0.12623 73 -> 90 -0.39262 75 -> 94 0.46234 76 -> 98 -0.11790 Excited State 78: Singlet-A 6.2921 eV 197.05 nm f=0.0045 =0.000 72 -> 85 -0.15265 73 -> 90 0.43433 73 -> 91 0.11219 75 -> 94 0.48632 Excited State 79: Singlet-A 6.3130 eV 196.39 nm f=0.0014 =0.000 72 -> 86 0.63495 73 -> 90 -0.11829 74 -> 92 -0.17195 Excited State 80: Singlet-A 6.3264 eV 195.98 nm f=0.0235 =0.000 71 -> 78 -0.11579 72 -> 85 0.10767 72 -> 86 0.21942 74 -> 91 0.20057 74 -> 92 0.58970 Excited State 81: Singlet-A 6.3583 eV 195.00 nm f=0.0029 =0.000 71 -> 78 0.29421 75 -> 95 0.20240 76 -> 99 0.54114 76 ->100 -0.16246 Excited State 82: Singlet-A 6.3654 eV 194.78 nm f=0.0086 =0.000 70 -> 77 0.11511 71 -> 78 0.59784 76 -> 99 -0.31015 Excited State 83: Singlet-A 6.3797 eV 194.34 nm f=0.0106 =0.000 70 -> 77 0.28186 71 -> 78 -0.17564 75 -> 95 0.59012 76 -> 99 -0.12081 Excited State 84: Singlet-A 6.3983 eV 193.78 nm f=0.0119 =0.000 74 -> 93 0.65952 Excited State 85: Singlet-A 6.4158 eV 193.25 nm f=0.0104 =0.000 76 -> 99 0.17980 76 ->100 0.66843 Excited State 86: Singlet-A 6.4466 eV 192.32 nm f=0.0407 =0.000 70 -> 77 0.56431 75 -> 95 -0.27613 76 -> 99 0.11264 Excited State 87: Singlet-A 6.4560 eV 192.04 nm f=0.1217 =0.000 72 -> 84 -0.16049 72 -> 85 0.16383 72 -> 87 -0.18649 73 -> 82 -0.14771 73 -> 84 0.12149 73 -> 88 0.11603 73 -> 91 0.17433 73 -> 92 0.34401 73 -> 93 -0.12592 74 -> 93 0.12480 74 -> 94 0.10480 74 -> 95 0.10934 76 -> 98 -0.16999 Excited State 88: Singlet-A 6.4813 eV 191.30 nm f=0.0043 =0.000 72 -> 87 0.15821 73 -> 91 0.13633 74 -> 94 0.61537 76 ->101 0.10441 Excited State 89: Singlet-A 6.4930 eV 190.95 nm f=0.0048 =0.000 72 -> 87 0.55189 73 -> 91 0.19384 73 -> 92 0.24025 74 -> 94 -0.24229 Excited State 90: Singlet-A 6.5176 eV 190.23 nm f=0.0027 =0.000 71 -> 79 0.68820 Excited State 91: Singlet-A 6.5236 eV 190.06 nm f=0.0951 =0.000 72 -> 85 -0.11095 72 -> 87 -0.25332 72 -> 88 -0.16839 73 -> 82 0.13734 73 -> 91 0.11446 73 -> 92 0.40831 73 -> 94 0.13033 75 -> 96 -0.27682 Excited State 92: Singlet-A 6.5402 eV 189.57 nm f=0.0252 =0.000 73 -> 91 -0.26651 73 -> 92 0.30720 73 -> 93 0.35026 74 -> 95 -0.10193 75 -> 96 0.21752 76 ->101 -0.28220 Excited State 93: Singlet-A 6.5468 eV 189.38 nm f=0.0262 =0.000 72 -> 87 -0.20488 73 -> 91 0.13376 74 -> 94 -0.11808 75 -> 96 0.56262 75 -> 98 -0.11439 76 ->101 0.10421 Excited State 94: Singlet-A 6.5706 eV 188.69 nm f=0.0017 =0.000 73 -> 93 0.26152 74 -> 95 0.41695 76 ->101 0.46393 Excited State 95: Singlet-A 6.5900 eV 188.14 nm f=0.0086 =0.000 69 -> 77 0.62653 74 -> 95 -0.21543 76 ->101 0.14443 Excited State 96: Singlet-A 6.5971 eV 187.94 nm f=0.0211 =0.000 69 -> 77 0.30579 73 -> 93 -0.12787 73 -> 94 0.12839 74 -> 95 0.46145 76 ->101 -0.32977 Excited State 97: Singlet-A 6.6315 eV 186.96 nm f=0.0367 =0.000 72 -> 88 0.60946 73 -> 93 -0.19428 73 -> 94 0.13718 Excited State 98: Singlet-A 6.6498 eV 186.45 nm f=0.0118 =0.000 75 -> 97 0.67624 Excited State 99: Singlet-A 6.6619 eV 186.11 nm f=0.0959 =0.000 71 -> 81 0.10465 71 -> 82 -0.11002 72 -> 88 0.17270 73 -> 91 0.17175 73 -> 92 -0.13318 73 -> 93 0.38323 73 -> 94 0.32896 75 -> 97 0.13196 75 -> 98 0.10951 76 ->102 -0.10900 Excited State 100: Singlet-A 6.6971 eV 185.13 nm f=0.0021 =0.000 70 -> 78 0.20113 71 -> 80 0.63971 74 -> 96 0.13980 Excited State 101: Singlet-A 6.7056 eV 184.90 nm f=0.0034 =0.000 70 -> 78 0.65223 71 -> 80 -0.21291 75 -> 98 -0.10516 Excited State 102: Singlet-A 6.7130 eV 184.69 nm f=0.0117 =0.000 70 -> 78 0.10888 71 -> 80 0.10759 72 -> 89 0.20258 73 -> 94 0.16822 73 -> 95 0.13475 74 -> 96 -0.33783 74 -> 98 -0.11033 75 -> 98 0.43437 Excited State 103: Singlet-A 6.7216 eV 184.46 nm f=0.0221 =0.000 71 -> 82 0.10683 72 -> 88 -0.10984 72 -> 89 -0.26082 73 -> 91 -0.11383 73 -> 94 0.38728 73 -> 95 0.37374 74 -> 96 0.10169 75 -> 98 -0.15182 Excited State 104: Singlet-A 6.7240 eV 184.39 nm f=0.0190 =0.000 71 -> 81 0.14338 72 -> 89 0.57995 73 -> 94 0.17089 75 -> 98 -0.23608 Excited State 105: Singlet-A 6.7438 eV 183.85 nm f=0.0161 =0.000 71 -> 81 0.62618 72 -> 89 -0.11357 72 -> 90 0.19028 72 -> 91 -0.11195 Excited State 106: Singlet-A 6.7549 eV 183.55 nm f=0.0299 =0.000 72 -> 90 -0.27914 72 -> 91 0.11879 74 -> 96 0.48501 74 -> 98 -0.13800 75 -> 98 0.27213 76 ->102 0.14119 Excited State 107: Singlet-A 6.7640 eV 183.30 nm f=0.0131 =0.000 71 -> 81 0.11876 72 -> 90 -0.30259 73 -> 94 -0.24634 73 -> 95 0.51356 Excited State 108: Singlet-A 6.7745 eV 183.02 nm f=0.0011 =0.000 71 -> 81 -0.12666 71 -> 82 -0.12691 72 -> 89 0.10512 72 -> 90 0.50048 73 -> 94 -0.11229 73 -> 95 0.21978 74 -> 96 0.22978 75 -> 98 0.13170 75 -> 99 -0.11457 Excited State 109: Singlet-A 6.8210 eV 181.77 nm f=0.0163 =0.000 71 -> 82 -0.15512 72 -> 91 0.12051 74 -> 98 0.14322 75 -> 99 -0.20060 76 ->102 0.48486 76 ->103 0.33527 Excited State 110: Singlet-A 6.8377 eV 181.33 nm f=0.0067 =0.000 72 -> 91 0.11234 74 -> 97 0.10996 75 -> 99 0.63319 76 ->103 0.14490 Excited State 111: Singlet-A 6.8517 eV 180.95 nm f=0.0322 =0.000 71 -> 82 0.34943 72 -> 91 0.45979 74 -> 97 0.31361 76 ->103 -0.11169 Excited State 112: Singlet-A 6.8539 eV 180.90 nm f=0.0048 =0.000 70 -> 79 -0.12979 72 -> 91 -0.31197 74 -> 97 0.59433 Excited State 113: Singlet-A 6.8619 eV 180.69 nm f=0.0068 =0.000 70 -> 79 0.52341 71 -> 82 -0.12578 74 -> 97 0.11209 76 ->102 -0.25582 76 ->103 0.32267 Excited State 114: Singlet-A 6.8643 eV 180.62 nm f=0.0055 =0.000 70 -> 79 -0.31890 71 -> 82 0.31257 76 ->102 -0.20820 76 ->103 0.45599 Excited State 115: Singlet-A 6.8904 eV 179.94 nm f=0.0453 =0.000 70 -> 79 0.29763 70 -> 81 0.14942 70 -> 82 -0.12407 71 -> 82 0.37013 72 -> 91 -0.20929 74 -> 98 -0.13874 75 ->100 -0.19421 76 ->102 0.23599 Excited State 116: Singlet-A 6.9102 eV 179.42 nm f=0.0044 =0.000 67 -> 77 0.11718 74 -> 98 -0.32799 75 ->100 0.56874 Excited State 117: Singlet-A 6.9186 eV 179.20 nm f=0.0012 =0.000 73 -> 96 0.68486 Excited State 118: Singlet-A 6.9349 eV 178.78 nm f=0.0088 =0.000 68 -> 77 -0.32486 71 -> 82 0.15048 71 -> 84 -0.15215 72 -> 91 -0.14473 74 -> 98 0.42716 75 -> 98 0.11997 75 -> 99 0.11450 75 ->100 0.27199 Excited State 119: Singlet-A 6.9659 eV 177.99 nm f=0.0019 =0.000 69 -> 78 0.69727 Excited State 120: Singlet-A 6.9725 eV 177.82 nm f=0.0014 =0.000 71 -> 83 0.69046 Excited State 121: Singlet-A 6.9890 eV 177.40 nm f=0.0035 =0.000 67 -> 77 -0.22901 68 -> 77 0.44295 71 -> 84 -0.23646 72 -> 92 0.33760 74 -> 98 0.14142 Excited State 122: Singlet-A 6.9965 eV 177.21 nm f=0.0045 =0.000 68 -> 77 -0.29519 72 -> 92 0.58469 Excited State 123: Singlet-A 7.0208 eV 176.60 nm f=0.0072 =0.000 67 -> 77 -0.17402 70 -> 81 0.11298 71 -> 84 0.46271 73 -> 97 -0.16798 74 -> 99 -0.40485 Excited State 124: Singlet-A 7.0329 eV 176.29 nm f=0.0014 =0.000 67 -> 77 -0.21574 71 -> 84 0.20278 73 -> 97 -0.22886 74 -> 99 0.53300 74 ->100 -0.12484 Excited State 125: Singlet-A 7.0360 eV 176.22 nm f=0.0004 =0.000 67 -> 77 -0.11856 71 -> 84 0.13210 73 -> 97 0.56435 74 ->100 -0.13353 75 ->101 -0.31655 Excited State 126: Singlet-A 7.0441 eV 176.01 nm f=0.0017 =0.000 70 -> 80 0.49205 73 -> 97 0.24531 75 ->101 0.38365 76 ->104 -0.10206 Excited State 127: Singlet-A 7.0480 eV 175.91 nm f=0.0073 =0.000 70 -> 80 0.48359 73 -> 97 -0.14678 75 ->101 -0.42486 Excited State 128: Singlet-A 7.0593 eV 175.63 nm f=0.0359 =0.000 67 -> 77 0.31824 68 -> 77 0.14834 70 -> 81 -0.10351 71 -> 84 0.17613 71 -> 85 0.19878 72 -> 93 0.33816 74 -> 98 0.10625 74 ->100 -0.20489 76 ->104 0.29755 Excited State 129: Singlet-A 7.0680 eV 175.42 nm f=0.0187 =0.000 67 -> 77 -0.26808 70 -> 81 0.11222 71 -> 85 0.17405 72 -> 93 -0.22485 76 ->104 0.55131 Excited State 130: Singlet-A 7.0751 eV 175.24 nm f=0.0181 =0.000 67 -> 77 -0.22576 71 -> 84 -0.13780 71 -> 85 -0.40488 72 -> 93 0.41431 74 ->100 -0.11749 76 ->104 0.15785 Excited State 131: Singlet-A 7.0878 eV 174.93 nm f=0.0105 =0.000 67 -> 77 -0.16995 71 -> 85 0.27308 71 -> 86 -0.15075 72 -> 93 0.26145 73 -> 98 0.32994 74 ->100 0.38306 Excited State 132: Singlet-A 7.0894 eV 174.89 nm f=0.0143 =0.000 72 -> 93 -0.15530 73 -> 98 0.49115 74 ->100 -0.41052 Excited State 133: Singlet-A 7.0964 eV 174.71 nm f=0.0566 =0.000 67 -> 77 -0.12312 68 -> 77 -0.11042 70 -> 81 0.13318 71 -> 84 -0.15146 71 -> 85 0.32941 71 -> 86 -0.17985 72 -> 93 0.18517 73 -> 98 -0.29219 74 -> 98 -0.10347 74 ->100 -0.24301 76 ->104 -0.13868 76 ->105 -0.11217 Excited State 134: Singlet-A 7.1305 eV 173.88 nm f=0.0040 =0.000 69 -> 79 0.52526 70 -> 81 -0.12874 71 -> 86 -0.36345 76 ->105 0.23729 Excited State 135: Singlet-A 7.1338 eV 173.80 nm f=0.0030 =0.000 69 -> 79 0.43671 71 -> 85 0.14375 71 -> 86 0.47841 76 ->105 -0.18548 Excited State 136: Singlet-A 7.1362 eV 173.74 nm f=0.0160 =0.000 69 -> 79 0.14641 70 -> 81 0.45039 70 -> 82 0.27063 71 -> 86 -0.18040 73 -> 98 0.12183 76 ->105 -0.30729 Excited State 137: Singlet-A 7.1592 eV 173.18 nm f=0.0030 =0.000 70 -> 81 -0.14399 70 -> 82 -0.13542 71 -> 86 -0.15645 72 -> 94 0.51017 76 ->105 -0.36358 Excited State 138: Singlet-A 7.1723 eV 172.87 nm f=0.0056 =0.000 70 -> 81 0.25308 70 -> 82 0.12097 70 -> 84 0.14986 72 -> 94 0.44867 72 -> 95 0.10099 74 ->101 0.14356 76 ->105 0.32026 Excited State 139: Singlet-A 7.2225 eV 171.66 nm f=0.0030 =0.000 72 -> 94 -0.11180 72 -> 95 0.36066 73 -> 99 0.16530 74 ->101 0.53879 Excited State 140: Singlet-A 7.2348 eV 171.37 nm f=0.0074 =0.000 73 -> 99 0.59232 73 ->100 -0.23808 74 ->101 -0.15676 76 ->106 -0.17773 Excited State 141: Singlet-A 7.2499 eV 171.01 nm f=0.0018 =0.000 71 -> 87 0.11749 72 -> 95 0.37384 74 ->101 -0.23651 75 ->102 0.51038 Excited State 142: Singlet-A 7.2533 eV 170.94 nm f=0.0021 =0.000 72 -> 95 -0.35569 73 ->100 0.25017 74 ->101 0.23501 75 ->102 0.37015 76 ->106 -0.31042 Excited State 143: Singlet-A 7.2640 eV 170.68 nm f=0.0189 =0.000 70 -> 82 0.17618 72 -> 95 -0.22096 73 -> 99 0.16906 75 ->102 0.16268 76 ->106 0.56124 Excited State 144: Singlet-A 7.2735 eV 170.46 nm f=0.0311 =0.000 70 -> 82 0.18001 72 -> 95 0.12104 73 -> 99 0.16205 73 ->100 0.56737 75 ->102 -0.21614 Excited State 145: Singlet-A 7.3022 eV 169.79 nm f=0.0038 =0.000 69 -> 81 0.11414 71 -> 87 0.53295 75 ->103 0.37794 76 ->106 0.12181 Excited State 146: Singlet-A 7.3157 eV 169.48 nm f=0.0040 =0.000 68 -> 78 0.16604 69 -> 80 -0.14382 69 -> 81 -0.23440 70 -> 82 0.11287 70 -> 83 0.26499 71 -> 87 -0.21271 75 ->103 0.45913 Excited State 147: Singlet-A 7.3168 eV 169.45 nm f=0.0035 =0.000 69 -> 80 -0.25030 70 -> 82 0.10281 70 -> 83 0.46150 71 -> 87 0.30728 75 ->103 -0.25220 Excited State 148: Singlet-A 7.3206 eV 169.36 nm f=0.0045 =0.000 68 -> 78 -0.26471 69 -> 80 0.13475 69 -> 81 0.42763 70 -> 83 0.38780 71 -> 87 -0.14950 75 ->103 0.10155 Excited State 149: Singlet-A 7.3295 eV 169.16 nm f=0.0063 =0.000 68 -> 78 0.61845 69 -> 81 0.28747 Excited State 150: Singlet-A 7.3362 eV 169.00 nm f=0.0013 =0.000 69 -> 80 0.61678 69 -> 81 -0.21129 70 -> 83 0.17201 71 -> 87 0.12600 Excited State 151: Singlet-A 7.3521 eV 168.64 nm f=0.0213 =0.000 69 -> 81 -0.12103 70 -> 82 -0.13823 70 -> 84 -0.24196 75 ->103 -0.10434 76 ->107 0.59598 Excited State 152: Singlet-A 7.3684 eV 168.27 nm f=0.0008 =0.000 67 -> 78 0.68760 Excited State 153: Singlet-A 7.3731 eV 168.16 nm f=0.0793 =0.000 69 -> 81 0.23822 69 -> 82 0.16740 70 -> 81 -0.12520 70 -> 82 0.33361 70 -> 85 0.12358 73 ->100 -0.11330 73 ->101 -0.32469 76 ->107 0.22131 Excited State 154: Singlet-A 7.4031 eV 167.47 nm f=0.0059 =0.000 70 -> 84 0.41916 70 -> 85 0.44571 72 -> 96 0.17402 76 ->107 0.17600 76 ->108 0.16373 Excited State 155: Singlet-A 7.4073 eV 167.38 nm f=0.0138 =0.000 66 -> 77 0.16830 72 -> 96 0.61635 73 ->101 -0.13738 74 ->102 0.10301 Excited State 156: Singlet-A 7.4272 eV 166.93 nm f=0.0043 =0.000 69 -> 82 -0.11564 71 -> 88 0.66139 74 ->102 0.11808 Excited State 157: Singlet-A 7.4401 eV 166.64 nm f=0.0029 =0.000 69 -> 82 0.45410 72 -> 96 0.10081 73 ->101 0.45381 76 ->108 -0.16017 Excited State 158: Singlet-A 7.4521 eV 166.38 nm f=0.0069 =0.000 69 -> 82 0.28404 70 -> 85 -0.11978 70 -> 86 -0.16367 73 ->101 -0.10421 74 ->102 0.43713 76 ->108 0.36932 Excited State 159: Singlet-A 7.4539 eV 166.34 nm f=0.0025 =0.000 69 -> 82 -0.17357 70 -> 85 0.11057 71 -> 88 -0.12685 74 ->102 0.50404 76 ->108 -0.40571 Excited State 160: Singlet-A 7.4657 eV 166.07 nm f=0.0039 =0.000 66 -> 77 0.13257 70 -> 85 -0.16716 70 -> 86 0.62828 76 ->108 0.14126 Excited State 161: Singlet-A 7.4888 eV 165.56 nm f=0.0127 =0.000 68 -> 79 0.65040 69 -> 82 0.10060 73 ->101 -0.11602 Excited State 162: Singlet-A 7.4950 eV 165.42 nm f=0.0402 =0.000 66 -> 77 0.14898 68 -> 79 0.20553 69 -> 82 -0.28715 70 -> 82 0.20079 70 -> 86 -0.17374 72 -> 97 -0.13336 73 ->101 0.29101 76 ->108 0.18966 76 ->110 0.14001 Excited State 163: Singlet-A 7.5030 eV 165.25 nm f=0.0004 =0.000 74 ->103 0.65751 76 ->109 -0.10100 Excited State 164: Singlet-A 7.5121 eV 165.05 nm f=0.0041 =0.000 65 -> 77 0.30542 66 -> 77 0.33696 70 -> 84 -0.11643 70 -> 85 0.17550 72 -> 96 -0.11966 72 -> 98 0.22254 75 ->104 -0.16003 76 ->108 0.11357 76 ->109 -0.29434 Excited State 165: Singlet-A 7.5156 eV 164.97 nm f=0.0196 =0.000 65 -> 77 -0.10071 66 -> 77 -0.15090 69 -> 84 -0.14325 70 -> 84 -0.13115 70 -> 85 0.12313 71 -> 89 0.20377 72 -> 97 0.47522 76 ->108 0.11532 76 ->109 -0.24197 Excited State 166: Singlet-A 7.5189 eV 164.90 nm f=0.0107 =0.000 71 -> 89 0.62671 72 -> 97 -0.15018 75 ->104 -0.17719 Excited State 167: Singlet-A 7.5234 eV 164.80 nm f=0.0059 =0.000 66 -> 77 0.11556 67 -> 79 -0.13387 69 -> 84 0.17274 70 -> 84 0.11053 70 -> 85 -0.13040 72 -> 97 0.44882 74 ->103 0.11495 75 ->104 -0.28379 76 ->109 0.24654 Excited State 168: Singlet-A 7.5332 eV 164.58 nm f=0.0136 =0.000 65 -> 77 -0.25995 67 -> 79 0.47684 71 -> 90 -0.11948 75 ->104 -0.38925 Excited State 169: Singlet-A 7.5377 eV 164.49 nm f=0.0044 =0.000 65 -> 77 0.24583 67 -> 79 0.45906 71 -> 89 0.15146 72 -> 97 0.11271 72 -> 98 0.21493 75 ->104 0.24248 76 ->109 0.23805 Excited State 170: Singlet-A 7.5515 eV 164.18 nm f=0.0131 =0.000 65 -> 77 -0.10397 66 -> 77 0.11922 69 -> 84 0.38096 69 -> 85 -0.12705 70 -> 84 0.12605 70 -> 85 -0.12754 75 ->104 0.26199 76 ->109 -0.36505 Excited State 171: Singlet-A 7.5658 eV 163.87 nm f=0.0137 =0.000 66 -> 77 -0.11672 69 -> 84 0.18566 71 -> 90 0.57624 75 ->104 -0.18498 75 ->105 -0.18291 76 ->109 -0.11097 Excited State 172: Singlet-A 7.5797 eV 163.57 nm f=0.0159 =0.000 64 -> 77 -0.10542 65 -> 77 -0.34688 69 -> 83 -0.15456 69 -> 84 -0.12660 72 -> 98 0.49461 75 ->105 -0.12033 Excited State 173: Singlet-A 7.5855 eV 163.45 nm f=0.0568 =0.000 65 -> 77 -0.12523 66 -> 77 0.15265 69 -> 83 0.52167 69 -> 84 -0.13656 69 -> 85 0.12392 71 -> 90 0.20671 71 -> 91 0.11634 76 ->110 0.21424 Excited State 174: Singlet-A 7.5861 eV 163.44 nm f=0.0240 =0.000 66 -> 77 -0.17648 69 -> 83 0.42127 69 -> 84 0.19872 71 -> 90 -0.24127 71 -> 91 -0.10844 72 -> 98 0.24304 75 ->105 -0.14872 76 ->110 -0.15496 Excited State 175: Singlet-A 7.6042 eV 163.05 nm f=0.0182 =0.000 66 -> 77 -0.12423 69 -> 84 0.15498 70 -> 87 -0.10054 76 ->110 0.56781 76 ->111 0.18163 Excited State 176: Singlet-A 7.6073 eV 162.98 nm f=0.0254 =0.000 65 -> 77 -0.14514 66 -> 77 0.18369 69 -> 84 0.27287 70 -> 84 -0.19366 70 -> 85 0.20861 70 -> 87 -0.12738 71 -> 91 0.22835 72 -> 98 -0.11821 73 ->102 -0.19166 75 ->105 -0.12868 76 ->109 0.20620 Excited State 177: Singlet-A 7.6277 eV 162.54 nm f=0.0014 =0.000 64 -> 77 -0.12485 75 ->105 0.21849 76 ->110 -0.15255 76 ->111 0.60002 Excited State 178: Singlet-A 7.6496 eV 162.08 nm f=0.0035 =0.000 70 -> 87 -0.38152 73 ->102 0.52961 73 ->103 0.14375 Excited State 179: Singlet-A 7.6524 eV 162.02 nm f=0.0094 =0.000 64 -> 77 -0.26367 70 -> 87 -0.35331 72 -> 98 0.11057 73 ->102 -0.23607 75 ->105 0.40775 76 ->111 -0.13427 Excited State 180: Singlet-A 7.6582 eV 161.90 nm f=0.0024 =0.000 64 -> 77 0.58967 70 -> 87 -0.11719 71 -> 91 0.13475 73 ->102 -0.20064 75 ->105 0.14314 Excited State 181: Singlet-A 7.6643 eV 161.77 nm f=0.0063 =0.000 68 -> 80 0.47175 70 -> 87 -0.31181 71 -> 91 -0.18818 73 ->103 -0.10286 75 ->105 -0.22124 76 ->111 0.15783 Excited State 182: Singlet-A 7.6711 eV 161.62 nm f=0.0235 =0.000 66 -> 77 -0.10901 68 -> 80 0.49272 70 -> 87 0.20124 71 -> 91 0.12981 73 ->103 0.20190 75 ->105 0.22451 76 ->111 -0.13839 Excited State 183: Singlet-A 7.6898 eV 161.23 nm f=0.0015 =0.000 68 -> 80 -0.10058 69 -> 84 0.22391 69 -> 85 0.61015 72 -> 99 0.18203 Excited State 184: Singlet-A 7.6967 eV 161.09 nm f=0.0041 =0.000 68 -> 81 0.11523 69 -> 85 -0.18556 71 -> 91 -0.10340 72 -> 99 0.60755 73 ->103 0.16771 Excited State 185: Singlet-A 7.7069 eV 160.87 nm f=0.0087 =0.000 67 -> 80 0.44519 67 -> 81 0.15639 68 -> 81 -0.34282 69 -> 86 -0.12856 72 -> 99 0.11615 73 ->102 0.11300 73 ->103 -0.29845 Excited State 186: Singlet-A 7.7110 eV 160.79 nm f=0.0216 =0.000 67 -> 80 0.49892 69 -> 86 0.10784 72 -> 99 -0.20529 73 ->102 -0.13644 73 ->103 0.33638 Excited State 187: Singlet-A 7.7147 eV 160.71 nm f=0.0076 =0.000 67 -> 80 0.16742 67 -> 81 -0.14106 68 -> 81 0.51478 69 -> 86 -0.20840 73 ->103 -0.31181 Excited State 188: Singlet-A 7.7285 eV 160.43 nm f=0.0041 =0.000 69 -> 86 0.61022 73 ->103 -0.21738 75 ->106 -0.19698 Excited State 189: Singlet-A 7.7313 eV 160.37 nm f=0.0054 =0.000 69 -> 86 0.20764 71 -> 92 0.10975 75 ->106 0.62848 Excited State 190: Singlet-A 7.7442 eV 160.10 nm f=0.0078 =0.000 71 -> 91 -0.13227 72 ->100 -0.13167 74 ->104 0.65020 Excited State 191: Singlet-A 7.7588 eV 159.80 nm f=0.0006 =0.000 67 -> 81 -0.11410 72 ->100 0.66061 74 ->104 0.11734 Excited State 192: Singlet-A 7.7689 eV 159.59 nm f=0.0159 =0.000 67 -> 81 0.55901 68 -> 81 0.18499 70 -> 88 -0.11006 71 -> 91 0.13939 71 -> 92 -0.17209 75 ->106 0.12971 Excited State 193: Singlet-A 7.7784 eV 159.40 nm f=0.0274 =0.000 67 -> 81 0.17299 67 -> 82 0.10111 68 -> 82 -0.21586 70 -> 88 0.57313 71 -> 92 0.23140 Excited State 194: Singlet-A 7.7931 eV 159.10 nm f=0.0139 =0.000 66 -> 78 0.34587 67 -> 81 -0.10917 68 -> 82 0.16057 70 -> 84 0.10039 70 -> 88 0.26438 71 -> 91 0.21599 71 -> 92 -0.34059 75 ->106 0.10321 Excited State 195: Singlet-A 7.7974 eV 159.01 nm f=0.0043 =0.000 66 -> 78 0.53099 68 -> 82 -0.31906 70 -> 88 -0.18845 71 -> 91 -0.10006 Excited State 196: Singlet-A 7.8067 eV 158.82 nm f=0.0115 =0.000 66 -> 78 0.20302 67 -> 81 0.13418 68 -> 81 0.12097 68 -> 82 0.44727 71 -> 92 0.38243 74 ->105 -0.17560 Excited State 197: Singlet-A 7.8185 eV 158.58 nm f=0.0341 =0.000 68 -> 82 0.16272 71 -> 91 -0.28716 71 -> 92 -0.24570 71 -> 93 0.21557 74 ->104 -0.10693 75 ->107 0.13662 75 ->108 0.10790 76 ->112 0.36223 Excited State 198: Singlet-A 7.8259 eV 158.43 nm f=0.0294 =0.000 68 -> 82 -0.15665 71 -> 91 0.16856 71 -> 92 0.15903 71 -> 93 -0.13280 76 ->112 0.55595 Excited State 199: Singlet-A 7.8388 eV 158.17 nm f=0.0171 =0.000 66 -> 78 0.15023 67 -> 82 -0.20318 74 ->105 0.57831 75 ->108 -0.10247 Excited State 200: Singlet-A 7.8571 eV 157.80 nm f=0.0054 =0.000 63 -> 77 -0.20161 67 -> 82 -0.12451 70 -> 89 0.19320 75 ->107 0.55659 Excited State 201: Singlet-A 7.8708 eV 157.52 nm f=0.0177 =0.000 67 -> 82 0.50461 68 -> 82 0.10143 70 -> 89 -0.32038 71 -> 93 0.18780 74 ->105 0.14387 75 ->107 0.15865 Excited State 202: Singlet-A 7.8734 eV 157.47 nm f=0.0043 =0.000 70 -> 89 0.36699 71 -> 93 0.50326 75 ->107 -0.16252 75 ->108 -0.17466 Excited State 203: Singlet-A 7.8790 eV 157.36 nm f=0.0035 =0.000 63 -> 77 0.22274 67 -> 82 0.36246 70 -> 89 0.42611 71 -> 93 -0.26080 Excited State 204: Singlet-A 7.8945 eV 157.05 nm f=0.0073 =0.000 63 -> 77 -0.26330 65 -> 78 0.58467 71 -> 93 -0.11809 72 ->101 0.12478 Excited State 205: Singlet-A 7.8985 eV 156.97 nm f=0.0047 =0.000 63 -> 77 0.35514 65 -> 78 0.11892 69 -> 87 -0.14371 70 -> 90 0.13761 72 ->101 0.48731 74 ->105 -0.10002 Excited State 206: Singlet-A 7.9023 eV 156.90 nm f=0.0063 =0.000 63 -> 77 -0.31903 65 -> 78 -0.30497 69 -> 87 0.12116 71 -> 93 -0.10357 72 ->101 0.40761 75 ->107 -0.12448 76 ->113 -0.11818 Excited State 207: Singlet-A 7.9158 eV 156.63 nm f=0.0066 =0.000 70 -> 90 0.62201 72 ->101 -0.15528 73 ->104 0.23910 Excited State 208: Singlet-A 7.9189 eV 156.57 nm f=0.0007 =0.000 63 -> 77 0.11248 69 -> 87 0.61704 73 ->104 -0.22247 74 ->106 0.13136 Excited State 209: Singlet-A 7.9292 eV 156.36 nm f=0.0066 =0.000 69 -> 87 0.19845 70 -> 90 -0.21450 73 ->104 0.60137 75 ->108 0.10099 Excited State 210: Singlet-A 7.9336 eV 156.28 nm f=0.0089 =0.000 69 -> 87 -0.12824 71 -> 94 0.11197 74 ->106 0.44361 75 ->108 0.41644 76 ->113 -0.16529 Excited State 211: Singlet-A 7.9434 eV 156.08 nm f=0.0026 =0.000 66 -> 79 -0.14825 68 -> 83 0.66359 75 ->108 -0.11976 Excited State 212: Singlet-A 7.9499 eV 155.96 nm f=0.0064 =0.000 66 -> 79 -0.12718 68 -> 83 -0.12693 68 -> 84 -0.18329 73 ->105 -0.11014 74 ->106 0.39957 74 ->107 0.17476 75 ->108 -0.37275 Excited State 213: Singlet-A 7.9532 eV 155.89 nm f=0.0037 =0.000 66 -> 79 0.53240 68 -> 84 0.14564 71 -> 94 0.16162 74 ->106 0.19753 76 ->113 0.29622 Excited State 214: Singlet-A 7.9572 eV 155.81 nm f=0.0241 =0.000 66 -> 79 -0.33156 67 -> 83 -0.15406 71 -> 94 0.15486 72 ->101 0.12035 76 ->113 0.52015 Excited State 215: Singlet-A 7.9638 eV 155.68 nm f=0.0022 =0.000 71 -> 94 0.62824 74 ->106 -0.16446 76 ->113 -0.17904 Excited State 216: Singlet-A 7.9774 eV 155.42 nm f=0.0021 =0.000 66 -> 79 -0.14609 67 -> 83 -0.15014 68 -> 84 0.60376 75 ->108 -0.10021 Excited State 217: Singlet-A 7.9792 eV 155.38 nm f=0.0027 =0.000 66 -> 79 -0.13326 67 -> 83 0.66399 68 -> 84 0.11671 Excited State 218: Singlet-A 7.9963 eV 155.05 nm f=0.0019 =0.000 62 -> 77 0.25970 70 -> 91 0.12848 73 ->105 0.51167 74 ->107 0.14142 75 ->109 0.31210 Excited State 219: Singlet-A 8.0038 eV 154.91 nm f=0.0017 =0.000 62 -> 77 0.53965 67 -> 84 -0.28459 70 -> 91 0.15834 73 ->105 -0.11414 75 ->109 -0.23686 Excited State 220: Singlet-A 8.0112 eV 154.76 nm f=0.0159 =0.000 64 -> 78 0.13717 67 -> 84 -0.10780 69 -> 88 -0.10912 71 -> 95 0.18973 73 ->105 -0.25326 74 ->107 -0.22474 75 ->109 0.47851 75 ->110 -0.16291 Excited State 221: Singlet-A 8.0158 eV 154.67 nm f=0.0016 =0.000 64 -> 78 0.62552 67 -> 84 0.11531 69 -> 88 -0.16367 74 ->107 -0.12988 75 ->109 -0.14379 Excited State 222: Singlet-A 8.0234 eV 154.53 nm f=0.0029 =0.000 67 -> 84 -0.15120 69 -> 88 -0.31484 70 -> 91 0.11337 71 -> 95 -0.24263 73 ->105 -0.14983 74 ->107 0.41641 75 ->109 0.13928 75 ->110 0.12200 Excited State 223: Singlet-A 8.0343 eV 154.32 nm f=0.0007 =0.000 64 -> 78 0.15825 69 -> 88 0.19145 70 -> 91 0.26178 71 -> 95 0.46856 74 ->107 0.22762 75 ->110 0.17886 76 ->114 0.16839 76 ->115 0.10157 Excited State 224: Singlet-A 8.0353 eV 154.30 nm f=0.0013 =0.000 64 -> 78 0.13628 67 -> 84 0.10866 69 -> 88 0.46215 71 -> 95 -0.35535 73 ->105 -0.20185 75 ->109 0.10358 76 ->114 0.11928 Excited State 225: Singlet-A 8.0400 eV 154.21 nm f=0.0044 =0.000 62 -> 77 0.13462 64 -> 78 -0.12452 65 -> 79 0.22533 67 -> 84 0.44212 68 -> 85 0.17617 69 -> 88 -0.24771 76 ->114 0.22133 76 ->115 0.14790 Excited State 226: Singlet-A 8.0437 eV 154.14 nm f=0.0164 =0.000 67 -> 84 -0.15546 68 -> 85 -0.24923 70 -> 91 -0.11729 75 ->110 -0.13380 76 ->114 0.57144 Excited State 227: Singlet-A 8.0562 eV 153.90 nm f=0.0118 =0.000 65 -> 79 -0.26050 67 -> 84 -0.14762 67 -> 85 -0.12910 68 -> 85 0.53369 68 -> 86 0.10912 74 ->107 0.11047 75 ->110 -0.17301 75 ->111 -0.10088 Excited State 228: Singlet-A 8.0647 eV 153.74 nm f=0.0021 =0.000 65 -> 79 0.55448 67 -> 84 -0.14248 68 -> 85 0.12129 69 -> 88 0.13121 69 -> 89 0.11158 70 -> 91 -0.15821 74 ->107 0.12219 75 ->110 -0.13584 Excited State 229: Singlet-A 8.0689 eV 153.66 nm f=0.0186 =0.000 70 -> 91 -0.31923 74 ->108 -0.21554 75 ->109 0.14886 75 ->110 0.45103 75 ->111 0.15713 Excited State 230: Singlet-A 8.0773 eV 153.50 nm f=0.0218 =0.000 62 -> 77 -0.14687 65 -> 79 0.14771 66 -> 80 0.10876 67 -> 84 -0.16041 67 -> 85 -0.15206 68 -> 85 0.18775 70 -> 91 0.26415 70 -> 92 0.21281 74 ->107 -0.24543 75 ->111 0.27196 Excited State 231: Singlet-A 8.0921 eV 153.22 nm f=0.0006 =0.000 67 -> 85 0.18150 68 -> 86 0.62949 76 ->115 -0.18006 Excited State 232: Singlet-A 8.1046 eV 152.98 nm f=0.0054 =0.000 67 -> 85 -0.23176 67 -> 86 -0.20360 68 -> 86 0.21639 76 ->114 -0.14383 76 ->115 0.51030 Excited State 233: Singlet-A 8.1086 eV 152.91 nm f=0.0023 =0.000 67 -> 85 0.33103 67 -> 86 0.14437 74 ->108 -0.17834 75 ->110 -0.18222 75 ->111 0.43551 76 ->115 0.20059 Excited State 234: Singlet-A 8.1171 eV 152.74 nm f=0.0067 =0.000 66 -> 80 0.11771 67 -> 85 0.32901 67 -> 86 0.13725 72 ->102 0.34407 73 ->106 0.26733 74 ->108 0.13637 75 ->111 -0.16015 76 ->115 0.15677 76 ->116 0.12897 Excited State 235: Singlet-A 8.1232 eV 152.63 nm f=0.0021 =0.000 66 -> 80 -0.15418 67 -> 85 -0.22485 72 ->102 0.52888 75 ->110 -0.11215 75 ->111 0.21053 76 ->115 -0.13959 Excited State 236: Singlet-A 8.1270 eV 152.56 nm f=0.0041 =0.000 66 -> 80 -0.34648 67 -> 86 -0.16685 72 ->102 -0.12112 73 ->106 0.38464 74 ->108 0.31350 75 ->111 0.15867 Excited State 237: Singlet-A 8.1329 eV 152.45 nm f=0.0068 =0.000 66 -> 80 -0.38972 67 -> 86 0.15762 69 -> 89 0.38979 74 ->108 -0.28057 75 ->111 -0.14026 Excited State 238: Singlet-A 8.1405 eV 152.31 nm f=0.0033 =0.000 66 -> 80 0.34103 69 -> 89 0.49431 73 ->106 0.10584 75 ->111 0.14122 76 ->116 -0.14731 Excited State 239: Singlet-A 8.1412 eV 152.29 nm f=0.0024 =0.000 66 -> 81 0.17313 67 -> 85 -0.18730 67 -> 86 0.54740 70 -> 92 -0.20724 72 ->102 -0.12110 74 ->108 0.17742 Excited State 240: Singlet-A 8.1440 eV 152.24 nm f=0.0033 =0.000 61 -> 77 0.10797 66 -> 80 0.15670 69 -> 89 -0.21749 72 ->103 -0.19212 73 ->106 0.42528 74 ->108 -0.33106 Excited State 241: Singlet-A 8.1549 eV 152.04 nm f=0.0081 =0.000 72 ->103 -0.17152 76 ->116 0.45538 76 ->117 -0.43136 Excited State 242: Singlet-A 8.1587 eV 151.97 nm f=0.0173 =0.000 61 -> 77 0.24407 67 -> 86 0.10410 70 -> 91 -0.15116 70 -> 92 0.49834 70 -> 93 0.14565 71 -> 96 -0.18625 72 ->103 0.20221 Excited State 243: Singlet-A 8.1723 eV 151.71 nm f=0.0033 =0.000 61 -> 77 -0.19928 66 -> 81 0.38486 69 -> 90 -0.23890 70 -> 92 0.20679 70 -> 93 0.12153 71 -> 96 0.12327 72 ->103 -0.33051 76 ->117 0.16005 Excited State 244: Singlet-A 8.1791 eV 151.59 nm f=0.0041 =0.000 61 -> 77 -0.13907 64 -> 79 -0.15209 66 -> 81 0.20144 69 -> 90 0.60303 71 -> 96 0.11279 Excited State 245: Singlet-A 8.1823 eV 151.53 nm f=0.0066 =0.000 61 -> 77 -0.20635 64 -> 79 0.48528 66 -> 81 0.21997 72 ->103 0.29538 76 ->117 -0.11254 Excited State 246: Singlet-A 8.1838 eV 151.50 nm f=0.0062 =0.000 61 -> 77 0.12291 64 -> 79 0.46015 66 -> 81 -0.11514 69 -> 90 0.22828 71 -> 96 -0.12193 72 ->103 -0.33395 76 ->117 0.17281 Excited State 247: Singlet-A 8.1963 eV 151.27 nm f=0.0074 =0.000 61 -> 77 0.28699 65 -> 81 0.12251 66 -> 81 0.35254 70 -> 92 -0.10227 70 -> 93 -0.17574 71 -> 96 -0.20998 73 ->107 -0.16227 74 ->109 -0.25565 76 ->116 0.14279 Excited State 248: Singlet-A 8.2082 eV 151.05 nm f=0.0043 =0.000 61 -> 77 0.18070 65 -> 80 0.15141 66 -> 81 0.11608 70 -> 93 -0.22369 73 ->107 0.35059 74 ->109 0.43404 76 ->117 -0.11028 Excited State 249: Singlet-A 8.2113 eV 150.99 nm f=0.0055 =0.000 74 ->109 -0.14983 76 ->116 -0.22087 76 ->117 -0.22338 76 ->118 0.55953 Excited State 250: Singlet-A 8.2188 eV 150.85 nm f=0.0058 =0.000 61 -> 77 -0.14051 71 -> 96 -0.20268 72 ->103 -0.10281 73 ->107 0.45260 74 ->109 -0.30633 74 ->110 0.24358 76 ->118 -0.13023 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 250 LETran= 4510. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.11774 -19.61765 -19.60229 -14.77909 -14.77329 Alpha occ. eigenvalues -- -10.64720 -10.64153 -10.61714 -10.61207 -10.56826 Alpha occ. eigenvalues -- -10.55742 -10.54999 -10.52778 -10.52403 -10.52268 Alpha occ. eigenvalues -- -10.52160 -10.52118 -10.51764 -10.50904 -10.50246 Alpha occ. eigenvalues -- -7.83595 -5.75923 -5.75573 -5.74388 -1.10603 Alpha occ. eigenvalues -- -1.08970 -1.02404 -0.98207 -0.87676 -0.84050 Alpha occ. eigenvalues -- -0.82019 -0.78000 -0.75636 -0.74252 -0.71216 Alpha occ. eigenvalues -- -0.70007 -0.68699 -0.64285 -0.63869 -0.59865 Alpha occ. eigenvalues -- -0.57632 -0.56141 -0.53599 -0.52454 -0.49399 Alpha occ. eigenvalues -- -0.47824 -0.46851 -0.45936 -0.45678 -0.44416 Alpha occ. eigenvalues -- -0.43913 -0.43034 -0.42502 -0.42201 -0.41309 Alpha occ. eigenvalues -- -0.40420 -0.39730 -0.39071 -0.38409 -0.37760 Alpha occ. eigenvalues -- -0.37335 -0.36713 -0.36267 -0.35442 -0.34971 Alpha occ. eigenvalues -- -0.34599 -0.33042 -0.32896 -0.31566 -0.30607 Alpha occ. eigenvalues -- -0.29329 -0.26380 -0.24600 -0.23884 -0.23159 Alpha occ. eigenvalues -- -0.21442 Alpha virt. eigenvalues -- -0.07336 -0.06012 -0.05420 -0.04763 -0.04594 Alpha virt. eigenvalues -- -0.04173 -0.03760 -0.03610 -0.03340 -0.03211 Alpha virt. eigenvalues -- -0.02546 -0.02095 -0.01735 -0.01565 -0.01141 Alpha virt. eigenvalues -- -0.00728 -0.00452 -0.00107 0.00159 0.00779 Alpha virt. eigenvalues -- 0.01233 0.01444 0.01863 0.02077 0.02593 Alpha virt. eigenvalues -- 0.03413 0.03575 0.04482 0.04735 0.05159 Alpha virt. eigenvalues -- 0.05529 0.05889 0.06183 0.06313 0.06563 Alpha virt. eigenvalues -- 0.07292 0.07787 0.08045 0.08208 0.08458 Alpha virt. eigenvalues -- 0.08678 0.08775 0.09381 0.09393 0.09729 Alpha virt. eigenvalues -- 0.10050 0.10349 0.10515 0.10834 0.10913 Alpha virt. eigenvalues -- 0.11003 0.11355 0.11546 0.11737 0.11968 Alpha virt. eigenvalues -- 0.12361 0.12474 0.12554 0.13085 0.13213 Alpha virt. eigenvalues -- 0.13474 0.13530 0.14016 0.14197 0.14619 Alpha virt. eigenvalues -- 0.14726 0.15152 0.15389 0.15473 0.15836 Alpha virt. eigenvalues -- 0.16277 0.16602 0.16915 0.17408 0.17759 Alpha virt. eigenvalues -- 0.18158 0.18313 0.18705 0.19568 0.19809 Alpha virt. eigenvalues -- 0.20348 0.20598 0.21005 0.21085 0.21415 Alpha virt. eigenvalues -- 0.21797 0.22301 0.22738 0.22960 0.23419 Alpha virt. eigenvalues -- 0.23843 0.24167 0.24420 0.24722 0.25019 Alpha virt. eigenvalues -- 0.25392 0.25831 0.26028 0.26271 0.26419 Alpha virt. eigenvalues -- 0.26977 0.27276 0.27763 0.28242 0.28562 Alpha virt. eigenvalues -- 0.28979 0.29559 0.29682 0.30219 0.30544 Alpha virt. eigenvalues -- 0.31075 0.31324 0.31867 0.32391 0.32687 Alpha virt. eigenvalues -- 0.33328 0.33466 0.33868 0.34285 0.34625 Alpha virt. eigenvalues -- 0.35757 0.36555 0.37142 0.37472 0.37936 Alpha virt. eigenvalues -- 0.38682 0.39257 0.40141 0.40489 0.40830 Alpha virt. eigenvalues -- 0.41563 0.41696 0.42931 0.43999 0.45810 Alpha virt. eigenvalues -- 0.47006 0.47929 0.49259 0.50186 0.50842 Alpha virt. eigenvalues -- 0.51308 0.52601 0.53459 0.53569 0.54136 Alpha virt. eigenvalues -- 0.54857 0.55787 0.56147 0.56963 0.57170 Alpha virt. eigenvalues -- 0.57833 0.57975 0.59587 0.60439 0.60771 Alpha virt. eigenvalues -- 0.61607 0.62707 0.62827 0.63462 0.63705 Alpha virt. eigenvalues -- 0.64596 0.65410 0.66342 0.66462 0.67671 Alpha virt. eigenvalues -- 0.67788 0.68126 0.68220 0.69008 0.69412 Alpha virt. eigenvalues -- 0.70008 0.70281 0.70516 0.71481 0.72086 Alpha virt. eigenvalues -- 0.72699 0.73770 0.74172 0.74450 0.74795 Alpha virt. eigenvalues -- 0.75815 0.76448 0.77143 0.77595 0.78583 Alpha virt. eigenvalues -- 0.79008 0.79702 0.80167 0.81211 0.81740 Alpha virt. eigenvalues -- 0.82603 0.83797 0.84800 0.85486 0.85707 Alpha virt. eigenvalues -- 0.87017 0.87587 0.89092 0.89313 0.90408 Alpha virt. eigenvalues -- 0.90856 0.91397 0.94149 0.94866 0.95467 Alpha virt. eigenvalues -- 0.95952 0.96589 0.97702 0.98822 1.00416 Alpha virt. eigenvalues -- 1.02253 1.03168 1.04197 1.04569 1.05613 Alpha virt. eigenvalues -- 1.06673 1.07370 1.08306 1.10233 1.11131 Alpha virt. eigenvalues -- 1.12476 1.13314 1.14464 1.15465 1.17253 Alpha virt. eigenvalues -- 1.18651 1.19541 1.20231 1.22091 1.22605 Alpha virt. eigenvalues -- 1.24603 1.25234 1.26155 1.26911 1.28664 Alpha virt. eigenvalues -- 1.29187 1.31134 1.31824 1.34249 1.35074 Alpha virt. eigenvalues -- 1.36468 1.39903 1.40881 1.42305 1.44736 Alpha virt. eigenvalues -- 1.46617 1.47585 1.49024 1.49327 1.50216 Alpha virt. eigenvalues -- 1.51868 1.52339 1.52966 1.53497 1.54947 Alpha virt. eigenvalues -- 1.55991 1.56925 1.57235 1.58474 1.59332 Alpha virt. eigenvalues -- 1.60271 1.61190 1.62365 1.62756 1.63197 Alpha virt. eigenvalues -- 1.64357 1.65405 1.65728 1.67370 1.67995 Alpha virt. eigenvalues -- 1.68431 1.69982 1.70167 1.71046 1.72708 Alpha virt. eigenvalues -- 1.73340 1.73561 1.74316 1.74715 1.75633 Alpha virt. eigenvalues -- 1.76208 1.76751 1.79005 1.79842 1.80596 Alpha virt. eigenvalues -- 1.82366 1.82844 1.84557 1.85228 1.85336 Alpha virt. eigenvalues -- 1.86650 1.87512 1.89467 1.89880 1.90297 Alpha virt. eigenvalues -- 1.91535 1.92958 1.94010 1.96077 1.96750 Alpha virt. eigenvalues -- 1.97780 1.99704 2.00694 2.01038 2.01243 Alpha virt. eigenvalues -- 2.03272 2.03625 2.05333 2.06052 2.06212 Alpha virt. eigenvalues -- 2.07677 2.08472 2.09489 2.10650 2.13077 Alpha virt. eigenvalues -- 2.15183 2.16726 2.17104 2.18813 2.20563 Alpha virt. eigenvalues -- 2.21102 2.21535 2.23482 2.24808 2.25703 Alpha virt. eigenvalues -- 2.28033 2.28400 2.30740 2.31653 2.33791 Alpha virt. eigenvalues -- 2.36053 2.37476 2.40700 2.40979 2.43197 Alpha virt. eigenvalues -- 2.44580 2.47348 2.52930 2.53353 2.54323 Alpha virt. eigenvalues -- 2.55799 2.56567 2.59677 2.61102 2.61817 Alpha virt. eigenvalues -- 2.63355 2.65152 2.66282 2.67214 2.68041 Alpha virt. eigenvalues -- 2.69129 2.69836 2.71188 2.71851 2.73289 Alpha virt. eigenvalues -- 2.73568 2.74491 2.75696 2.77579 2.78161 Alpha virt. eigenvalues -- 2.79425 2.79608 2.80411 2.81941 2.83104 Alpha virt. eigenvalues -- 2.84329 2.86015 2.87343 2.87842 2.88107 Alpha virt. eigenvalues -- 2.89126 2.91010 2.91644 2.92912 2.93661 Alpha virt. eigenvalues -- 2.95142 2.96137 2.96829 2.99367 3.02542 Alpha virt. eigenvalues -- 3.03842 3.04237 3.06175 3.06830 3.07554 Alpha virt. eigenvalues -- 3.08955 3.10599 3.11289 3.12364 3.12790 Alpha virt. eigenvalues -- 3.14116 3.14656 3.16856 3.17774 3.19618 Alpha virt. eigenvalues -- 3.21548 3.23059 3.24790 3.26458 3.29581 Alpha virt. eigenvalues -- 3.35181 3.36606 3.44458 3.46206 3.46804 Alpha virt. eigenvalues -- 3.49109 3.52055 3.57488 3.58458 3.59960 Alpha virt. eigenvalues -- 3.63191 3.63661 3.66770 3.72403 3.74849 Alpha virt. eigenvalues -- 3.76473 3.79578 3.81292 3.81918 3.85542 Alpha virt. eigenvalues -- 3.86552 3.94235 3.96845 4.00607 4.03147 Alpha virt. eigenvalues -- 4.03934 4.04593 4.04942 4.06126 4.08276 Alpha virt. eigenvalues -- 4.10015 4.11203 4.15548 4.19608 4.25890 Alpha virt. eigenvalues -- 4.29097 4.30407 4.34543 4.35017 4.46227 Alpha virt. eigenvalues -- 4.48999 4.51743 4.52519 4.62649 4.66455 Alpha virt. eigenvalues -- 5.16127 5.17447 5.19159 5.28395 5.37321 Alpha virt. eigenvalues -- 5.39715 5.42401 5.61226 5.63425 6.14675 Alpha virt. eigenvalues -- 6.18530 8.41307 17.64288 17.74116 17.82947 Alpha virt. eigenvalues -- 25.87987 26.00829 26.09158 26.14925 26.21911 Alpha virt. eigenvalues -- 26.23338 26.26755 26.27691 26.28597 26.29123 Alpha virt. eigenvalues -- 26.30080 26.33001 26.40981 26.42753 26.52385 Alpha virt. eigenvalues -- 38.59340 38.63248 53.74423 53.77334 193.96855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 15.681951 1.326496 0.295246 -0.993517 -0.349006 -1.587965 2 C 1.326496 14.819669 0.222767 -2.228760 0.475860 1.281388 3 N 0.295246 0.222767 9.557762 -3.273205 -0.787884 0.588402 4 C -0.993517 -2.228760 -3.273205 26.741613 0.544960 0.060639 5 C -0.349006 0.475860 -0.787884 0.544960 13.925038 0.776929 6 C -1.587965 1.281388 0.588402 0.060639 0.776929 15.961662 7 C 1.745916 -2.572313 -0.598119 0.092238 -1.793764 -10.120423 8 N -0.427457 0.062354 0.059200 -1.701395 -0.161127 1.538700 9 C -3.413376 0.249237 0.266919 -7.085241 -1.201993 2.916562 10 O -0.011477 0.014752 0.003813 0.332976 0.107132 0.005407 11 O -0.260272 -0.078509 -0.097071 0.049595 -0.026953 -0.108426 12 C 0.263778 -0.400507 -0.132900 -0.913924 -0.342119 -2.570715 13 C -0.310931 0.045990 -0.187378 -0.164642 0.160689 0.394242 14 H -0.020464 0.003764 -0.016862 0.110515 0.011743 0.013358 15 H 0.031170 -0.013840 -0.010091 0.021013 0.010823 -0.042529 16 H -0.030262 0.004300 0.014977 0.030064 0.017890 0.026644 17 H -0.008906 0.007751 0.002370 -0.042384 0.002858 0.028707 18 H 0.018300 -0.008575 -0.013831 -0.004318 -0.009280 -0.039282 19 S 0.438687 0.008498 0.790168 -3.708390 -0.003381 0.167945 20 C -4.165353 -4.496127 -0.223767 -1.771853 -1.906072 -2.841892 21 C -1.412503 1.814838 0.261292 -0.239257 0.194766 -0.323127 22 C -2.037683 -4.429129 -0.143059 0.080692 -1.426753 -0.788359 23 C 1.882113 -0.496413 -0.052480 -0.448268 -0.448094 0.419852 24 H -0.110361 -0.053526 -0.029905 -0.007613 -0.025757 -0.001381 25 H 0.014031 -0.000255 -0.006082 -0.006369 0.008155 -0.020794 26 H -0.000387 0.087845 0.001297 -0.002351 -0.002173 0.007464 27 H -0.047311 -0.254344 -0.009005 0.052402 0.077422 -0.034081 28 H -0.013869 -0.001910 0.002110 -0.087552 -0.012600 -0.095881 29 C 0.830614 -0.367750 0.678961 -0.099064 -1.249943 -0.179509 30 H -0.120600 0.019762 0.036712 0.000545 0.184341 0.062212 31 H 0.063392 -0.034677 -0.007864 0.085935 -0.089116 -0.019925 32 H 0.052473 0.107932 0.007636 -0.035794 -0.047840 -0.008340 33 C -1.478937 0.881808 -0.558179 0.255881 -0.830779 0.509774 34 H -0.004688 0.207858 -0.018471 -0.111075 -0.094457 0.023493 35 H -0.021201 0.138476 -0.013176 -0.083627 0.074189 -0.005019 36 H 0.042468 -0.235618 -0.003292 0.081585 -0.036128 -0.054352 7 8 9 10 11 12 1 C 1.745916 -0.427457 -3.413376 -0.011477 -0.260272 0.263778 2 C -2.572313 0.062354 0.249237 0.014752 -0.078509 -0.400507 3 N -0.598119 0.059200 0.266919 0.003813 -0.097071 -0.132900 4 C 0.092238 -1.701395 -7.085241 0.332976 0.049595 -0.913924 5 C -1.793764 -0.161127 -1.201993 0.107132 -0.026953 -0.342119 6 C -10.120423 1.538700 2.916562 0.005407 -0.108426 -2.570715 7 C 26.658248 -2.948703 -6.214420 0.116003 0.390341 -0.243502 8 N -2.948703 8.707026 1.970723 -0.153263 -0.025189 -0.879609 9 C -6.214420 1.970723 19.456304 -0.021481 0.010392 -1.343007 10 O 0.116003 -0.153263 -0.021481 8.080981 -0.001696 0.021957 11 O 0.390341 -0.025189 0.010392 -0.001696 8.063499 0.204012 12 C -0.243502 -0.879609 -1.343007 0.021957 0.204012 12.038719 13 C -0.977809 0.590857 0.497472 -0.058981 -0.029667 -0.733707 14 H -0.115859 0.014008 0.054454 0.000829 -0.000837 0.282839 15 H -0.191867 0.009027 -0.082434 0.000834 0.000058 0.641136 16 H -0.017835 -0.081516 -0.049899 0.008732 -0.008081 0.040994 17 H -0.049745 -0.092970 0.162358 -0.011224 -0.001246 -0.042418 18 H 0.070474 -0.050642 -0.022423 -0.000576 0.004277 -0.001609 19 S -0.297379 0.727069 -0.316720 -0.010398 -0.010700 -0.916468 20 C 3.561948 -0.266658 -0.265302 -0.010177 0.229045 0.687732 21 C 0.037520 -0.026547 -0.186903 0.001324 0.004247 0.054897 22 C 1.113203 -0.018586 0.387782 -0.017615 0.021129 0.095633 23 C -0.316211 0.007990 0.037342 -0.000453 -0.005294 -0.035610 24 H 0.038703 0.003582 0.019057 -0.000176 -0.001479 0.013173 25 H 0.011262 -0.000797 -0.007767 -0.000001 0.000624 0.001966 26 H -0.004132 0.000217 0.001309 -0.000008 -0.000100 -0.000286 27 H 0.044897 -0.002537 -0.003302 -0.000484 0.000396 0.004520 28 H 0.206693 -0.019443 0.028380 -0.001693 -0.013369 0.318459 29 C 0.383617 -0.087261 -1.402554 -0.003220 0.001354 0.058470 30 H -0.081585 -0.007211 0.084048 -0.018659 -0.000328 -0.007902 31 H 0.047702 0.005730 -0.031869 -0.028084 0.000226 0.007756 32 H -0.011701 -0.002743 -0.029752 0.014748 -0.000148 -0.001411 33 C -0.892356 0.073452 1.259498 -0.015579 0.001753 -0.120725 34 H -0.056613 0.003019 0.032399 0.001696 -0.000171 -0.005772 35 H -0.024514 -0.013534 -0.076085 0.000458 -0.000126 -0.009353 36 H 0.127037 -0.007318 -0.037411 -0.001629 0.001560 0.032184 13 14 15 16 17 18 1 C -0.310931 -0.020464 0.031170 -0.030262 -0.008906 0.018300 2 C 0.045990 0.003764 -0.013840 0.004300 0.007751 -0.008575 3 N -0.187378 -0.016862 -0.010091 0.014977 0.002370 -0.013831 4 C -0.164642 0.110515 0.021013 0.030064 -0.042384 -0.004318 5 C 0.160689 0.011743 0.010823 0.017890 0.002858 -0.009280 6 C 0.394242 0.013358 -0.042529 0.026644 0.028707 -0.039282 7 C -0.977809 -0.115859 -0.191867 -0.017835 -0.049745 0.070474 8 N 0.590857 0.014008 0.009027 -0.081516 -0.092970 -0.050642 9 C 0.497472 0.054454 -0.082434 -0.049899 0.162358 -0.022423 10 O -0.058981 0.000829 0.000834 0.008732 -0.011224 -0.000576 11 O -0.029667 -0.000837 0.000058 -0.008081 -0.001246 0.004277 12 C -0.733707 0.282839 0.641136 0.040994 -0.042418 -0.001609 13 C 5.938615 0.017194 -0.027285 0.375760 0.412655 0.391493 14 H 0.017194 0.564409 -0.035570 0.005896 0.001360 -0.010033 15 H -0.027285 -0.035570 0.526484 0.000719 -0.001443 0.000806 16 H 0.375760 0.005896 0.000719 0.558239 -0.031253 -0.074271 17 H 0.412655 0.001360 -0.001443 -0.031253 0.488252 -0.032615 18 H 0.391493 -0.010033 0.000806 -0.074271 -0.032615 0.595485 19 S 0.067397 -0.042461 -0.029153 -0.010887 -0.013427 0.016412 20 C -0.088482 -0.003277 0.013252 0.005702 -0.003994 -0.001768 21 C -0.005800 -0.000704 0.002172 0.000844 -0.000303 -0.000297 22 C -0.015143 -0.000126 0.001626 -0.000858 0.000354 0.000658 23 C 0.001828 0.000082 -0.001250 0.000723 0.000229 -0.000292 24 H 0.000097 -0.000068 0.000368 -0.000329 -0.000083 0.000210 25 H -0.000302 -0.000025 0.000272 -0.000009 -0.000012 0.000005 26 H -0.000007 -0.000005 -0.000002 0.000006 0.000002 -0.000003 27 H -0.000868 -0.000097 0.000211 -0.000039 -0.000032 0.000034 28 H 0.018624 -0.047747 -0.049744 -0.008102 -0.001108 0.000635 29 C -0.095886 -0.003882 0.003036 -0.004338 0.001351 0.000161 30 H 0.008537 0.000692 -0.000524 0.001517 0.000595 -0.001120 31 H -0.011142 -0.000590 0.000395 -0.000530 -0.001464 0.000785 32 H 0.002319 0.000090 -0.000136 -0.000075 0.000310 -0.000079 33 C 0.077417 0.007887 -0.005865 0.004303 0.002666 -0.003420 34 H 0.003035 0.000513 -0.000324 0.000143 0.000024 -0.000144 35 H 0.009662 0.001518 -0.001238 -0.000129 0.000792 -0.000181 36 H -0.010802 -0.002350 0.003592 0.000180 -0.000135 0.000165 19 20 21 22 23 24 1 C 0.438687 -4.165353 -1.412503 -2.037683 1.882113 -0.110361 2 C 0.008498 -4.496127 1.814838 -4.429129 -0.496413 -0.053526 3 N 0.790168 -0.223767 0.261292 -0.143059 -0.052480 -0.029905 4 C -3.708390 -1.771853 -0.239257 0.080692 -0.448268 -0.007613 5 C -0.003381 -1.906072 0.194766 -1.426753 -0.448094 -0.025757 6 C 0.167945 -2.841892 -0.323127 -0.788359 0.419852 -0.001381 7 C -0.297379 3.561948 0.037520 1.113203 -0.316211 0.038703 8 N 0.727069 -0.266658 -0.026547 -0.018586 0.007990 0.003582 9 C -0.316720 -0.265302 -0.186903 0.387782 0.037342 0.019057 10 O -0.010398 -0.010177 0.001324 -0.017615 -0.000453 -0.000176 11 O -0.010700 0.229045 0.004247 0.021129 -0.005294 -0.001479 12 C -0.916468 0.687732 0.054897 0.095633 -0.035610 0.013173 13 C 0.067397 -0.088482 -0.005800 -0.015143 0.001828 0.000097 14 H -0.042461 -0.003277 -0.000704 -0.000126 0.000082 -0.000068 15 H -0.029153 0.013252 0.002172 0.001626 -0.001250 0.000368 16 H -0.010887 0.005702 0.000844 -0.000858 0.000723 -0.000329 17 H -0.013427 -0.003994 -0.000303 0.000354 0.000229 -0.000083 18 H 0.016412 -0.001768 -0.000297 0.000658 -0.000292 0.000210 19 S 20.059070 0.079026 0.073222 -0.075204 0.005297 -0.000170 20 C 0.079026 15.022113 -0.654939 4.487591 -1.289144 0.528619 21 C 0.073222 -0.654939 8.658039 -1.274555 -0.961489 -0.152675 22 C -0.075204 4.487591 -1.274555 10.132909 -0.125664 0.059241 23 C 0.005297 -1.289144 -0.961489 -0.125664 8.198023 0.019809 24 H -0.000170 0.528619 -0.152675 0.059241 0.019809 0.455456 25 H 0.000096 -0.040420 0.370723 -0.003520 -0.010557 -0.008446 26 H 0.001159 -0.043777 0.029281 -0.080293 0.335482 0.001021 27 H -0.006541 0.129753 -0.020473 0.561547 -0.170801 0.000907 28 H 0.015471 0.006812 -0.000207 0.001294 -0.000157 0.000330 29 C 0.278216 0.366083 0.149782 0.092708 -0.114129 -0.000134 30 H -0.027147 -0.099145 0.018197 -0.106032 -0.011025 -0.002975 31 H 0.033206 0.030027 -0.004214 0.062603 0.000669 0.000451 32 H 0.001209 -0.011054 0.009091 -0.035796 -0.005899 -0.000022 33 C -0.930722 -0.519220 -0.171303 -0.268484 0.332376 0.003048 34 H -0.000936 -0.045189 -0.010944 -0.051033 0.061542 0.000058 35 H -0.068008 -0.021237 0.006349 -0.062524 -0.008025 -0.000421 36 H 0.016201 0.075700 0.001167 0.129176 -0.008696 0.000955 25 26 27 28 29 30 1 C 0.014031 -0.000387 -0.047311 -0.013869 0.830614 -0.120600 2 C -0.000255 0.087845 -0.254344 -0.001910 -0.367750 0.019762 3 N -0.006082 0.001297 -0.009005 0.002110 0.678961 0.036712 4 C -0.006369 -0.002351 0.052402 -0.087552 -0.099064 0.000545 5 C 0.008155 -0.002173 0.077422 -0.012600 -1.249943 0.184341 6 C -0.020794 0.007464 -0.034081 -0.095881 -0.179509 0.062212 7 C 0.011262 -0.004132 0.044897 0.206693 0.383617 -0.081585 8 N -0.000797 0.000217 -0.002537 -0.019443 -0.087261 -0.007211 9 C -0.007767 0.001309 -0.003302 0.028380 -1.402554 0.084048 10 O -0.000001 -0.000008 -0.000484 -0.001693 -0.003220 -0.018659 11 O 0.000624 -0.000100 0.000396 -0.013369 0.001354 -0.000328 12 C 0.001966 -0.000286 0.004520 0.318459 0.058470 -0.007902 13 C -0.000302 -0.000007 -0.000868 0.018624 -0.095886 0.008537 14 H -0.000025 -0.000005 -0.000097 -0.047747 -0.003882 0.000692 15 H 0.000272 -0.000002 0.000211 -0.049744 0.003036 -0.000524 16 H -0.000009 0.000006 -0.000039 -0.008102 -0.004338 0.001517 17 H -0.000012 0.000002 -0.000032 -0.001108 0.001351 0.000595 18 H 0.000005 -0.000003 0.000034 0.000635 0.000161 -0.001120 19 S 0.000096 0.001159 -0.006541 0.015471 0.278216 -0.027147 20 C -0.040420 -0.043777 0.129753 0.006812 0.366083 -0.099145 21 C 0.370723 0.029281 -0.020473 -0.000207 0.149782 0.018197 22 C -0.003520 -0.080293 0.561547 0.001294 0.092708 -0.106032 23 C -0.010557 0.335482 -0.170801 -0.000157 -0.114129 -0.011025 24 H -0.008446 0.001021 0.000907 0.000330 -0.000134 -0.002975 25 H 0.435210 -0.002817 0.001318 -0.000062 0.003695 -0.000489 26 H -0.002817 0.425393 -0.010042 -0.000002 0.000485 -0.000432 27 H 0.001318 -0.010042 0.534641 0.000023 0.007298 -0.001758 28 H -0.000062 -0.000002 0.000023 0.538564 0.000465 0.000121 29 C 0.003695 0.000485 0.007298 0.000465 8.144114 0.242309 30 H -0.000489 -0.000432 -0.001758 0.000121 0.242309 0.626532 31 H 0.000091 0.000040 0.002000 0.000120 0.369141 -0.052467 32 H -0.000190 0.000251 -0.012491 0.000036 0.443835 -0.060292 33 C -0.004118 0.005749 -0.042828 -0.001739 -1.894075 0.131118 34 H -0.000628 0.002110 -0.022722 -0.000065 -0.124799 0.006405 35 H -0.000031 -0.000472 -0.001331 -0.000009 0.002798 0.013787 36 H 0.000582 0.000347 0.007793 -0.000726 0.059157 -0.015970 31 32 33 34 35 36 1 C 0.063392 0.052473 -1.478937 -0.004688 -0.021201 0.042468 2 C -0.034677 0.107932 0.881808 0.207858 0.138476 -0.235618 3 N -0.007864 0.007636 -0.558179 -0.018471 -0.013176 -0.003292 4 C 0.085935 -0.035794 0.255881 -0.111075 -0.083627 0.081585 5 C -0.089116 -0.047840 -0.830779 -0.094457 0.074189 -0.036128 6 C -0.019925 -0.008340 0.509774 0.023493 -0.005019 -0.054352 7 C 0.047702 -0.011701 -0.892356 -0.056613 -0.024514 0.127037 8 N 0.005730 -0.002743 0.073452 0.003019 -0.013534 -0.007318 9 C -0.031869 -0.029752 1.259498 0.032399 -0.076085 -0.037411 10 O -0.028084 0.014748 -0.015579 0.001696 0.000458 -0.001629 11 O 0.000226 -0.000148 0.001753 -0.000171 -0.000126 0.001560 12 C 0.007756 -0.001411 -0.120725 -0.005772 -0.009353 0.032184 13 C -0.011142 0.002319 0.077417 0.003035 0.009662 -0.010802 14 H -0.000590 0.000090 0.007887 0.000513 0.001518 -0.002350 15 H 0.000395 -0.000136 -0.005865 -0.000324 -0.001238 0.003592 16 H -0.000530 -0.000075 0.004303 0.000143 -0.000129 0.000180 17 H -0.001464 0.000310 0.002666 0.000024 0.000792 -0.000135 18 H 0.000785 -0.000079 -0.003420 -0.000144 -0.000181 0.000165 19 S 0.033206 0.001209 -0.930722 -0.000936 -0.068008 0.016201 20 C 0.030027 -0.011054 -0.519220 -0.045189 -0.021237 0.075700 21 C -0.004214 0.009091 -0.171303 -0.010944 0.006349 0.001167 22 C 0.062603 -0.035796 -0.268484 -0.051033 -0.062524 0.129176 23 C 0.000669 -0.005899 0.332376 0.061542 -0.008025 -0.008696 24 H 0.000451 -0.000022 0.003048 0.000058 -0.000421 0.000955 25 H 0.000091 -0.000190 -0.004118 -0.000628 -0.000031 0.000582 26 H 0.000040 0.000251 0.005749 0.002110 -0.000472 0.000347 27 H 0.002000 -0.012491 -0.042828 -0.022722 -0.001331 0.007793 28 H 0.000120 0.000036 -0.001739 -0.000065 -0.000009 -0.000726 29 C 0.369141 0.443835 -1.894075 -0.124799 0.002798 0.059157 30 H -0.052467 -0.060292 0.131118 0.006405 0.013787 -0.015970 31 H 0.581258 -0.052517 -0.119896 -0.000120 -0.034716 0.005365 32 H -0.052517 0.665589 -0.141656 -0.001424 0.003398 0.005179 33 C -0.119896 -0.141656 9.613047 0.530185 0.483995 0.163526 34 H -0.000120 -0.001424 0.530185 0.657355 -0.044837 -0.077199 35 H -0.034716 0.003398 0.483995 -0.044837 0.604979 -0.058511 36 H 0.005365 0.005179 0.163526 -0.077199 -0.058511 0.662838 Mulliken charges: 1 1 C 0.139892 2 C -0.109093 3 N 0.392989 4 C 0.467944 5 C 0.272427 6 C 0.058620 7 C -1.116952 8 N 0.201550 9 C 0.357703 10 O -0.344770 11 O -0.312847 12 C -0.066682 13 C -0.295049 14 H 0.209808 15 H 0.226301 16 H 0.220781 17 H 0.222131 18 H 0.174859 19 S -0.310258 20 C -0.454556 21 C -0.241509 22 C -0.267733 23 C -0.793402 24 H 0.250436 25 H 0.265660 26 H 0.247830 27 H 0.215927 28 H 0.217849 29 C -0.491105 30 H 0.178232 31 H 0.192298 32 H 0.145265 33 C -0.337602 34 H 0.141776 35 H 0.207901 36 H 0.133379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139892 2 C -0.109093 3 N 0.392989 4 C 0.467944 5 C 0.272427 6 C 0.058620 7 C -1.116952 8 N 0.201550 9 C 0.357703 10 O -0.344770 11 O -0.312847 12 C 0.587277 13 C 0.322722 19 S -0.310258 20 C -0.204120 21 C 0.024151 22 C -0.051806 23 C -0.545573 29 C 0.024690 33 C 0.145454 Electronic spatial extent (au): = 4832.0218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9459 Y= 0.3449 Z= 1.5610 Tot= 1.8576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.1502 YY= -135.1773 ZZ= -130.0952 XY= 7.6496 XZ= -0.5601 YZ= 4.3925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3241 YY= -12.7031 ZZ= -7.6210 XY= 7.6496 XZ= -0.5601 YZ= 4.3925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.1379 YYY= 12.4582 ZZZ= -1.7872 XYY= 26.1682 XXY= -22.8162 XXZ= 0.8832 XZZ= -18.2555 YZZ= -7.9156 YYZ= 16.0444 XYZ= 7.2730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3480.6669 YYYY= -1928.9695 ZZZZ= -831.7597 XXXY= 18.2185 XXXZ= 62.5552 YYYX= -5.1627 YYYZ= 26.0015 ZZZX= 14.3823 ZZZY= 0.2997 XXYY= -920.7772 XXZZ= -809.8743 YYZZ= -456.2184 XXYZ= 17.9062 YYXZ= -38.5173 ZZXY= 33.7499 N-N= 1.824205687094D+03 E-N=-6.552241348169D+03 KE= 1.235767097759D+03 1\1\GINC-CX1-27-11-2\SP\RMN12L TD-FC\6-311++G(d,p)\C15H16N2O2S1\RZEPA\ 26-Feb-2014\0\\# scrf(cpcm,solvent=chloroform) MN12L/6-311++G(d,p) td( nstates=250) integral=(acc2e=12,grid=ultrafine)\\[No Title]\\0,1\C,0,1 .472441,-0.790734,-0.410829\C,0,2.06887,0.37384,0.061654\N,0,0.077594, -0.59728,-0.512767\C,0,-0.268731,0.697777,0.107075\C,0,1.053282,1.5015 94,0.179938\C,0,-0.884163,-1.545596,-0.222643\C,0,-2.041518,-0.787437, 0.478082\N,0,-2.48558,0.256137,-0.445764\C,0,-1.522365,1.188294,-0.666 432\O,0,-1.621327,2.169965,-1.369943\O,0,-0.826199,-2.728359,-0.447944 \C,0,-3.130412,-1.661696,1.036099\C,0,-3.739902,0.214943,-1.172055\H,0 ,-3.879408,-1.060582,1.552487\H,0,-2.70192,-2.376731,1.738495\H,0,-3.7 8732,-0.661335,-1.823332\H,0,-3.791838,1.114737,-1.782865\H,0,-4.58590 6,0.204308,-0.483473\S,0,-1.051555,0.170265,1.719626\C,0,2.197073,-1.9 37425,-0.690515\C,0,3.572559,-1.894685,-0.464792\C,0,3.435251,0.404143 ,0.276488\C,0,4.18701,-0.742101,0.015399\H,0,1.711545,-2.829765,-1.061 663\H,0,4.16824,-2.777256,-0.667869\H,0,5.257471,-0.732826,0.184354\H, 0,3.917187,1.304455,0.64235\H,0,-3.612585,-2.222209,0.23282\C,0,1.2478 56,2.436106,-1.030873\H,0,1.111321,1.905058,-1.975038\H,0,0.549957,3.2 71399,-1.002375\H,0,2.269431,2.822896,-1.000323\C,0,1.180826,2.310022, 1.471522\H,0,2.135703,2.840358,1.480979\H,0,0.384917,3.055823,1.538787 \H,0,1.145733,1.670305,2.356771\\Version=ES64L-G09RevD.01\State=1-A\HF =-1238.7882075\RMSD=4.978e-09\PG=C01 [X(C15H16N2O2S1)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 8 days 12 hours 29 minutes 48.7 seconds. File lengths (MBytes): RWF= 10893 Int= 0 D2E= 0 Chk= 2274 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 26 23:00:01 2014.