Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/g03.d01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/g03.d01/g03/l1.exe /scratch/batch/300896/Gau-12346.inp -scrdir=/scratch/batch/300896/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/g03.d01/g03/l1.exe PID= 12347. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevD.01 13-Oct-2005 21-Feb-2008 ****************************************** %D2E=td35.d2e %Int=td35.int %RWF=td35.rwf %SCR=td35.scr %NProc=4 Will use up to 4 processors via shared memory. %Mem=50MW %NoSave %chk=td35.chk ----------------------- # B3LYP/Gen TD(Root=35) ----------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=1/1; 9/8=35,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ----- water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N -2.36278 -1.65105 -0.73811 Co -2.31566 0.0691 0.15184 N -1.94884 1.67317 1.0704 N -1.5991 -0.71518 1.72602 C -1.7566 -2.81387 -0.26099 C -3.24891 0.48113 -2.59759 C -3.39884 -0.88675 -2.80871 C -3.53802 1.52839 -3.66178 H -3.8003 -1.20222 -3.76568 C -2.91466 -1.87774 -1.96013 C -2.85105 -3.34953 -2.33733 C -1.90654 -3.94266 -1.26709 H -0.91989 -4.17982 -1.67907 C -1.04111 -2.90354 0.90219 C -0.9063 -1.8322 1.82571 C 0.05558 -1.80107 3.00463 C 0.10996 -0.2786 3.31291 H 0.35621 -0.05618 4.3552 C -1.31397 0.16077 2.91241 H -1.99958 -0.15071 3.71714 C -0.65225 2.75956 2.74915 C -1.07137 3.77929 1.65476 H -0.22373 4.33931 1.24844 C -1.7066 2.8802 0.60434 C -2.52954 2.40654 -1.661 C -2.02331 3.26687 -0.72639 C -2.84587 2.78989 -3.09834 H -3.15199 1.22763 -4.64017 N -2.76397 1.04591 -1.46088 N -6.29952 -0.88747 1.6907 C -5.44718 0.87109 0.66979 C -6.6128 0.38139 1.20924 C -4.97198 -1.12355 1.43137 N -4.43082 -0.07537 0.81348 H -4.45456 -2.02945 1.69408 H -2.59913 1.87362 3.04872 H 1.03202 -2.22248 2.74842 C -1.6606 1.61017 2.53615 H 0.36437 2.40837 2.55174 H -0.68815 3.17527 3.76005 H -1.79895 4.50966 2.03863 H -1.81622 4.28849 -1.02393 H -3.46519 3.68999 -3.15778 H -1.91135 2.99938 -3.63373 H -4.62191 1.67212 -3.77092 H -2.48049 -3.48662 -3.35786 H -3.85352 -3.7975 -2.29558 H -0.503 -3.82223 1.10182 H -2.29994 -4.85229 -0.80186 H -0.34175 -2.36859 3.86043 H -6.9364 -1.52039 2.14726 H -5.25856 1.81669 0.1927 H -7.60006 0.80176 1.2925 H 0.84846 0.18782 2.6525 S 0.67273 0.50716 -0.71581 C 1.46018 -0.81161 -1.76618 H 1.86472 -0.37365 -2.68553 H 0.69875 -1.54134 -2.0529 C 2.61104 -1.55222 -1.03844 H 2.6258 -1.16342 -0.01081 N 3.97151 -1.36699 -1.61004 H 4.39838 -2.16956 -2.05698 C 2.38451 -3.07584 -0.90354 O 1.36974 -3.64761 -1.30183 N 3.36969 -3.82893 -0.27621 H 3.09799 -4.79741 -0.17188 C 4.63379 -3.42731 0.33322 H 5.07091 -4.32932 0.77778 H 5.3521 -3.05928 -0.40397 C 4.86928 -0.38467 -1.24446 O 6.08484 -0.65822 -1.17182 C 4.30561 0.99211 -0.98121 H 4.49189 1.57634 -1.8952 H 3.21633 0.93546 -0.87423 C 4.94346 1.7187 0.21443 H 4.94994 1.06254 1.09321 H 5.98344 1.96931 -0.01603 C 4.19144 3.01321 0.58005 H 4.70777 3.46861 1.43733 N 2.76825 2.85825 0.96624 H 2.23642 2.17094 0.41017 H 2.64072 2.68162 1.95728 C 4.26341 4.07582 -0.54749 O 3.14447 4.82349 -0.62099 H 2.5482 4.37167 0.05103 O 5.23899 4.24206 -1.25591 C 4.49621 -2.41241 1.48251 H 5.95836 -1.39122 0.69561 O 5.49152 -1.48898 1.55809 O 3.61397 -2.45936 2.31382 Stoichiometry C32H41CoN9O6S(2) Framework group C1[X(C32H41CoN9O6S)] Deg. of freedom 264 Full point group C1 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 7 0 -2.362781 -1.651047 -0.738111 2 27 0 -2.315663 0.069098 0.151844 3 7 0 -1.948836 1.673168 1.070397 4 7 0 -1.599104 -0.715176 1.726019 5 6 0 -1.756596 -2.813873 -0.260988 6 6 0 -3.248910 0.481129 -2.597586 7 6 0 -3.398842 -0.886747 -2.808710 8 6 0 -3.538023 1.528390 -3.661778 9 1 0 -3.800303 -1.202216 -3.765684 10 6 0 -2.914656 -1.877735 -1.960129 11 6 0 -2.851053 -3.349525 -2.337330 12 6 0 -1.906535 -3.942663 -1.267085 13 1 0 -0.919888 -4.179818 -1.679065 14 6 0 -1.041110 -2.903538 0.902193 15 6 0 -0.906295 -1.832204 1.825707 16 6 0 0.055581 -1.801068 3.004629 17 6 0 0.109964 -0.278597 3.312911 18 1 0 0.356211 -0.056181 4.355204 19 6 0 -1.313974 0.160772 2.912414 20 1 0 -1.999579 -0.150711 3.717136 21 6 0 -0.652249 2.759560 2.749153 22 6 0 -1.071373 3.779293 1.654755 23 1 0 -0.223726 4.339308 1.248440 24 6 0 -1.706604 2.880199 0.604340 25 6 0 -2.529537 2.406540 -1.660999 26 6 0 -2.023309 3.266874 -0.726389 27 6 0 -2.845866 2.789889 -3.098342 28 1 0 -3.151994 1.227627 -4.640166 29 7 0 -2.763971 1.045912 -1.460884 30 7 0 -6.299522 -0.887469 1.690699 31 6 0 -5.447177 0.871085 0.669789 32 6 0 -6.612803 0.381386 1.209244 33 6 0 -4.971980 -1.123553 1.431365 34 7 0 -4.430821 -0.075369 0.813479 35 1 0 -4.454562 -2.029454 1.694078 36 1 0 -2.599128 1.873623 3.048716 37 1 0 1.032023 -2.222478 2.748423 38 6 0 -1.660604 1.610172 2.536146 39 1 0 0.364374 2.408370 2.551742 40 1 0 -0.688150 3.175270 3.760049 41 1 0 -1.798951 4.509660 2.038630 42 1 0 -1.816222 4.288486 -1.023934 43 1 0 -3.465189 3.689988 -3.157780 44 1 0 -1.911351 2.999384 -3.633733 45 1 0 -4.621906 1.672123 -3.770922 46 1 0 -2.480494 -3.486621 -3.357859 47 1 0 -3.853524 -3.797503 -2.295583 48 1 0 -0.503000 -3.822234 1.101821 49 1 0 -2.299935 -4.852292 -0.801863 50 1 0 -0.341751 -2.368585 3.860433 51 1 0 -6.936401 -1.520385 2.147258 52 1 0 -5.258557 1.816690 0.192695 53 1 0 -7.600064 0.801764 1.292500 54 1 0 0.848457 0.187815 2.652502 55 16 0 0.672725 0.507157 -0.715814 56 6 0 1.460184 -0.811611 -1.766179 57 1 0 1.864723 -0.373646 -2.685530 58 1 0 0.698753 -1.541340 -2.052901 59 6 0 2.611040 -1.552219 -1.038443 60 1 0 2.625804 -1.163416 -0.010807 61 7 0 3.971511 -1.366989 -1.610040 62 1 0 4.398378 -2.169556 -2.056982 63 6 0 2.384511 -3.075841 -0.903535 64 8 0 1.369743 -3.647614 -1.301831 65 7 0 3.369686 -3.828926 -0.276206 66 1 0 3.097987 -4.797410 -0.171881 67 6 0 4.633788 -3.427307 0.333216 68 1 0 5.070911 -4.329320 0.777778 69 1 0 5.352099 -3.059283 -0.403973 70 6 0 4.869280 -0.384674 -1.244459 71 8 0 6.084842 -0.658218 -1.171816 72 6 0 4.305613 0.992111 -0.981206 73 1 0 4.491887 1.576343 -1.895201 74 1 0 3.216335 0.935463 -0.874233 75 6 0 4.943459 1.718699 0.214429 76 1 0 4.949939 1.062542 1.093206 77 1 0 5.983439 1.969309 -0.016027 78 6 0 4.191445 3.013208 0.580045 79 1 0 4.707775 3.468612 1.437328 80 7 0 2.768254 2.858247 0.966244 81 1 0 2.236419 2.170944 0.410171 82 1 0 2.640722 2.681617 1.957282 83 6 0 4.263407 4.075824 -0.547488 84 8 0 3.144475 4.823493 -0.620985 85 1 0 2.548200 4.371667 0.051025 86 8 0 5.238988 4.242056 -1.255911 87 6 0 4.496213 -2.412410 1.482511 88 1 0 5.958358 -1.391219 0.695607 89 8 0 5.491522 -1.488979 1.558090 90 8 0 3.613972 -2.459357 2.313820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0848782 0.0479683 0.0407460 General basis read from cards: (5D, 7F) There are 587 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 587 basis functions, 1390 primitive gaussians, 599 cartesian basis functions 194 alpha electrons 193 beta electrons nuclear repulsion energy 8247.5728681653 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 587 RedAO= T NBF= 587 NBsUse= 587 1.00D-06 NBFU= 587 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.30D-02 ExpMax= 6.61D+04 ExpMxC= 9.93D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 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. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB+HF-LYP) = -3968.62598764 A.U. after 35 cycles Convg = 0.4420D-08 -V/T = 2.0040 S**2 = 0.7685 Annihilation of the first spin contaminant: S**2 before annihilation 0.7685, after 0.7502 ExpMin= 4.30D-02 ExpMax= 6.61D+04 ExpMxC= 9.93D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 62 587 NBasis= 587 NAE= 194 NBE= 193 NFC= 61 NFV= 0 NROrb= 526 NOA= 133 NOB= 132 NVA= 393 NVB= 394 **** Warning!!: The smallest alpha delta epsilon is 0.63894058D-01 **** Warning!!: The smallest beta delta epsilon is 0.66406291D-01 Would need an additional 48493975450 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 140 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 140 NMult 140 CISAX will form 13 AO SS matrices at one time. New state 5 was old state 9 New state 6 was old state 5 New state 7 was old state 10 New state 8 was old state 6 New state 9 was old state 7 New state 10 was old state 8 New state 11 was old state 12 New state 12 was old state 8 New state 13 was old state 17 New state 14 was old state 34 New state 15 was old state 29 New state 16 was old state 35 New state 17 was old state 16 New state 18 was old state 19 New state 19 was old state 13 New state 20 was old state 14 New state 21 was old state 11 New state 22 was old state 15 New state 23 was old state 35 New state 24 was old state 27 New state 25 was old state 20 New state 26 was old state 25 New state 27 was old state 22 New state 28 was old state 21 New state 29 was old state 26 New state 30 was old state 16 New state 31 was old state 23 New state 32 was old state 24 New state 33 was old state 28 New state 34 was old state 28 New state 35 was old state 30 Iteration 2 Dimension 210 NMult 210 CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. New state 5 was old state 12 New state 6 was old state 14 New state 7 was old state 5 New state 8 was old state 7 New state 9 was old state 6 New state 10 was old state 6 New state 11 was old state 8 New state 12 was old state 5 New state 13 was old state 9 New state 14 was old state 11 New state 15 was old state 11 New state 16 was old state 10 New state 17 was old state 15 New state 19 was old state 16 New state 20 was old state 17 New state 21 was old state 19 New state 22 was old state 24 New state 23 was old state 21 New state 24 was old state 20 New state 25 was old state 23 New state 26 was old state 22 New state 27 was old state 25 New state 28 was old state 26 New state 29 was old state 26 New state 30 was old state 27 New state 31 was old state 28 New state 32 was old state 29 New state 33 was old state 29 New state 34 was old state 35 New state 35 was old state 31 Iteration 3 Dimension 280 NMult 280 CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. New state 9 was old state 12 New state 10 was old state 9 New state 11 was old state 10 New state 12 was old state 10 New state 13 was old state 11 New state 14 was old state 15 New state 15 was old state 13 New state 16 was old state 14 New state 17 was old state 15 New state 19 was old state 17 New state 20 was old state 19 New state 21 was old state 20 New state 23 was old state 21 New state 24 was old state 23 New state 25 was old state 28 New state 26 was old state 24 New state 27 was old state 26 New state 28 was old state 26 New state 29 was old state 27 New state 30 was old state 29 New state 31 was old state 33 New state 32 was old state 30 New state 33 was old state 31 New state 34 was old state 32 New state 35 was old state 34 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 140 NMult 420 New state 30 was old state 29 New state 33 was old state 35 New state 34 was old state 33 New state 35 was old state 34 Iteration 2 Dimension 210 NMult 490 CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. New state 24 was old state 23 New state 25 was old state 24 New state 27 was old state 25 New state 28 was old state 27 New state 29 was old state 28 New state 30 was old state 29 New state 31 was old state 30 New state 32 was old state 31 Iteration 3 Dimension 274 NMult 554 New state 26 was old state 27 New state 27 was old state 26 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 122 NMult 676 Iteration 2 Dimension 192 NMult 746 CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Iteration 3 Dimension 222 NMult 776 Iteration 4 Dimension 240 NMult 794 CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Iteration 5 Dimension 244 NMult 798 Convergence on energies, max DE= 2.65D-06. *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0913 0.0141 -0.0216 0.0002 2 -0.1419 -0.0557 0.0366 0.0006 3 -0.0258 0.0191 0.0033 0.0000 4 0.0315 0.0637 -0.0445 0.0002 5 -0.0328 -0.0537 -0.0464 0.0002 6 -0.0248 0.0849 -0.0483 0.0003 7 0.0084 0.0081 0.0242 0.0000 8 -0.0075 0.0053 0.0199 0.0000 9 -0.0723 0.0002 -0.1635 0.0014 10 -0.0297 -0.1884 0.0198 0.0016 11 -0.0327 -0.1456 -0.0135 0.0010 12 -0.1217 0.1256 -0.0747 0.0017 13 0.1664 -0.1056 0.0239 0.0019 14 0.0298 0.1574 -0.0188 0.0013 15 0.0330 -0.0355 0.0114 0.0001 16 -0.0294 -0.0033 0.0107 0.0001 17 -0.0540 -0.0013 -0.0097 0.0002 18 -0.3059 -0.1573 -0.3557 0.0144 19 0.1126 -0.4615 0.1550 0.0150 20 0.0308 0.0579 -0.0091 0.0003 21 -0.0804 0.0106 -0.0683 0.0007 22 -0.0935 -0.0373 -0.1954 0.0032 23 0.0740 0.1354 0.2016 0.0043 24 0.1285 -0.1014 -0.0815 0.0023 25 -0.0050 -0.0872 0.0100 0.0005 26 0.0324 0.2195 -0.0707 0.0038 27 0.0237 0.0014 -0.0047 0.0000 28 0.1330 -0.1794 0.0857 0.0040 29 -0.0381 -0.0092 0.0274 0.0002 30 0.0076 0.0858 -0.0080 0.0005 31 0.0530 0.1411 -0.0597 0.0019 32 0.1479 -0.0249 -0.0181 0.0016 33 0.0922 -0.0144 0.0004 0.0006 34 -0.1242 0.0302 0.0285 0.0012 35 -0.1531 -0.0437 0.0352 0.0019 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0026 0.0004 -0.0002 0.0001 2 0.0037 0.0008 -0.0002 0.0002 3 -0.0006 0.0005 0.0006 0.0000 4 -0.0028 -0.0008 0.0017 0.0002 5 0.0023 0.0016 0.0034 0.0003 6 0.0005 0.0015 0.0012 0.0001 7 0.0024 0.0012 0.0039 0.0003 8 0.0018 0.0026 0.0012 0.0001 9 0.0029 0.0001 0.0064 0.0005 10 0.0021 0.0074 -0.0021 0.0006 11 0.0019 0.0062 -0.0007 0.0004 12 0.0078 -0.0056 0.0027 0.0009 13 -0.0110 0.0041 0.0004 0.0012 14 -0.0024 -0.0025 0.0002 0.0001 15 -0.0026 -0.0006 -0.0008 0.0001 16 0.0018 0.0015 -0.0011 0.0001 17 0.0025 -0.0011 -0.0005 0.0001 18 0.0181 0.0099 0.0187 0.0059 19 -0.0085 0.0338 -0.0108 0.0098 20 -0.0039 0.0056 -0.0011 0.0003 21 0.0059 -0.0031 0.0061 0.0005 22 0.0069 0.0046 0.0114 0.0013 23 -0.0062 -0.0093 -0.0126 0.0019 24 -0.0095 0.0060 0.0073 0.0012 25 0.0009 0.0085 -0.0001 0.0005 26 -0.0033 -0.0211 0.0079 0.0033 27 -0.0025 0.0002 0.0006 0.0000 28 -0.0150 0.0167 -0.0091 0.0037 29 0.0035 0.0007 -0.0038 0.0002 30 -0.0018 -0.0123 -0.0015 0.0010 31 -0.0052 -0.0143 0.0062 0.0017 32 -0.0152 0.0016 0.0009 0.0014 33 -0.0116 0.0011 0.0004 0.0008 34 0.0128 -0.0021 -0.0041 0.0011 35 0.0161 0.0063 -0.0041 0.0019 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.1169 0.0125 0.2224 2 0.2667 0.0339 -0.1437 3 0.0317 0.0452 0.1319 4 -0.1857 0.1153 0.2182 5 0.0400 0.6013 -0.0207 6 -0.3220 -0.1336 -0.7463 7 -0.0378 1.3054 0.1005 8 -0.3835 0.1900 -1.1252 9 -0.0567 0.2363 -0.0834 10 0.0583 -0.0154 -0.1195 11 0.1647 0.0475 -0.0147 12 -0.0862 -0.0160 -0.0316 13 -0.0341 0.1386 0.0848 14 0.0415 -0.0044 -0.0854 15 -0.1654 0.0042 0.1517 16 0.1987 -0.0262 -0.1150 17 -0.1125 -0.0978 0.1061 18 0.1111 0.1290 -0.1527 19 1.8563 0.1606 -0.4937 20 -0.0561 -0.0140 -0.1626 21 -0.5053 0.1120 0.1494 22 0.2968 0.3531 0.0980 23 0.2704 -0.1214 0.2377 24 -0.0880 0.0160 0.0545 25 -0.3477 0.0660 0.1465 26 0.5790 -0.1835 -0.1059 27 0.0077 0.0444 0.0365 28 -0.5499 -0.1394 0.4139 29 -0.1116 -0.0708 0.0209 30 0.1710 -0.0696 -0.1223 31 0.2683 0.0888 -0.0453 32 -0.0326 0.0888 0.0934 33 -0.0404 0.0571 -0.0092 34 -0.0088 -0.0594 -0.0142 35 0.1296 -0.1030 -0.0633 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0003 0.0000 0.0000 1.7453 2 0.0010 0.0000 0.0000 6.2093 3 0.0000 0.0000 0.0001 0.4199 4 0.0005 -0.0001 0.0004 4.2442 5 0.0001 0.0009 -0.0001 4.6243 6 -0.0002 -0.0002 -0.0009 -5.8262 7 -0.0001 0.0015 0.0004 7.8535 8 -0.0007 0.0005 -0.0014 -6.5100 9 -0.0002 0.0000 -0.0005 -2.4125 10 0.0001 -0.0001 0.0002 0.9113 11 0.0003 0.0003 0.0000 2.1554 12 -0.0007 0.0001 -0.0001 -2.2092 13 0.0004 0.0006 0.0000 3.1308 14 -0.0001 0.0000 0.0000 -0.3321 15 0.0004 0.0000 -0.0001 0.9392 16 0.0004 0.0000 0.0001 1.3166 17 -0.0003 0.0001 0.0000 -0.6603 18 0.0020 0.0013 -0.0029 1.1783 19 -0.0158 0.0054 0.0053 -13.3016 20 0.0002 -0.0001 0.0002 0.7955 21 -0.0030 -0.0003 0.0009 -5.7186 22 0.0020 0.0016 0.0011 11.3862 23 -0.0017 0.0011 -0.0030 -8.3649 24 0.0008 0.0001 0.0004 3.0835 25 -0.0003 0.0006 0.0000 0.5404 26 -0.0019 0.0039 -0.0008 2.6047 27 0.0000 0.0000 0.0000 0.0244 28 0.0082 -0.0023 -0.0038 4.8037 29 -0.0004 0.0000 -0.0001 -1.1486 30 -0.0003 0.0009 0.0002 1.6012 31 -0.0014 -0.0013 -0.0003 -6.4759 32 0.0005 0.0001 0.0001 1.5798 33 0.0005 0.0001 0.0000 1.1365 34 -0.0001 0.0001 0.0001 0.1547 35 0.0021 -0.0007 0.0003 3.6619 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0107 0.0002 -0.0048 3.6057 2 -0.0378 -0.0019 -0.0053 10.6031 3 -0.0008 0.0009 0.0004 -0.1142 4 -0.0059 0.0073 -0.0097 1.9377 5 -0.0013 -0.0323 0.0010 7.6987 6 0.0080 -0.0113 0.0360 -7.7084 7 -0.0003 0.0105 0.0024 -2.9832 8 0.0029 0.0010 -0.0224 4.3572 9 0.0041 0.0000 0.0136 -4.1901 10 -0.0017 0.0029 -0.0024 0.2812 11 -0.0054 -0.0069 0.0002 2.8522 12 0.0105 -0.0020 0.0024 -2.5581 13 -0.0057 -0.0146 0.0020 4.3087 14 0.0012 -0.0007 0.0016 -0.5058 15 -0.0055 -0.0001 0.0017 0.9136 16 -0.0058 0.0001 -0.0012 1.6454 17 0.0061 0.0001 -0.0010 -1.2195 18 -0.0340 -0.0203 0.0543 -0.0088 19 0.2089 -0.0741 -0.0765 -13.7435 20 -0.0017 -0.0008 0.0015 0.2485 21 0.0406 0.0012 -0.0102 -7.4498 22 -0.0278 -0.0132 -0.0191 14.1622 23 0.0200 -0.0164 0.0479 -12.1376 24 -0.0113 -0.0016 -0.0044 4.0937 25 0.0017 -0.0058 0.0015 0.6031 26 0.0188 -0.0403 0.0075 3.3074 27 0.0002 0.0001 -0.0002 -0.0181 28 -0.0731 0.0250 0.0355 2.9873 29 0.0042 0.0007 0.0006 -1.2905 30 0.0013 -0.0060 0.0010 0.8721 31 0.0142 0.0125 0.0027 -6.9403 32 -0.0048 -0.0022 -0.0017 2.0571 33 -0.0037 -0.0008 0.0000 1.0723 34 0.0011 -0.0018 -0.0004 0.2593 35 -0.0198 0.0045 -0.0022 4.1404 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0002 0.0000 0.0000 0.0002 2 -0.0005 0.0000 0.0000 0.0004 3 0.0000 0.0000 0.0000 0.0000 4 -0.0001 -0.0001 -0.0001 0.0001 5 -0.0001 -0.0001 -0.0002 0.0002 6 0.0000 0.0001 -0.0001 0.0000 7 0.0000 0.0000 0.0001 -0.0001 8 0.0000 0.0000 0.0000 0.0000 9 -0.0002 0.0000 -0.0010 0.0008 10 -0.0001 -0.0014 0.0000 0.0010 11 -0.0001 -0.0009 0.0000 0.0006 12 -0.0009 -0.0007 -0.0002 0.0012 13 -0.0018 -0.0004 0.0000 0.0015 14 -0.0001 -0.0004 0.0000 0.0003 15 -0.0001 0.0000 0.0000 0.0000 16 -0.0001 0.0000 0.0000 0.0000 17 -0.0001 0.0000 0.0000 0.0001 18 -0.0055 -0.0016 -0.0066 0.0092 19 -0.0010 -0.0156 -0.0017 0.0122 20 -0.0001 0.0003 0.0000 -0.0001 21 -0.0005 0.0000 -0.0004 0.0006 22 -0.0006 -0.0002 -0.0022 0.0020 23 -0.0005 -0.0013 -0.0025 0.0028 24 -0.0012 -0.0006 -0.0006 0.0016 25 0.0000 -0.0007 0.0000 0.0005 26 -0.0001 -0.0046 -0.0006 0.0035 27 -0.0001 0.0000 0.0000 0.0000 28 -0.0020 -0.0030 -0.0008 0.0039 29 -0.0001 0.0000 -0.0001 0.0002 30 0.0000 -0.0011 0.0000 0.0007 31 -0.0003 -0.0020 -0.0004 0.0018 32 -0.0023 0.0000 0.0000 0.0015 33 -0.0011 0.0000 0.0000 0.0007 34 -0.0016 -0.0001 -0.0001 0.0012 35 -0.0025 -0.0003 -0.0001 0.0019 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: ?Spin -A 0.9754 eV 1271.13 nm f=0.0002 193A ->195A 0.15400 194A ->195A 0.97389 193B ->194B 0.12257 Excited State 2: ?Spin -A 1.0644 eV 1164.83 nm f=0.0006 191B ->201B 0.10862 192B ->194B -0.18070 193B ->194B 0.97372 Excited State 3: ?Spin -A 1.1602 eV 1068.69 nm f=0.0000 193A ->195A 0.97550 194A ->195A -0.17428 Excited State 4: ?Spin -A 1.2128 eV 1022.27 nm f=0.0002 190B ->194B -0.10594 190B ->203B 0.13271 191B ->194B 0.10491 191B ->201B -0.18730 192B ->194B 0.94928 193B ->194B 0.17899 Excited State 5: ?Spin -A 1.3253 eV 935.54 nm f=0.0002 186A ->197A 0.10901 186A ->199A 0.16940 186A ->201A -0.16581 186A ->202A 0.17030 190A ->196A 0.10288 191A ->195A -0.40278 191A ->197A 0.14869 191A ->199A 0.23587 191A ->201A -0.22137 191A ->202A 0.22695 186B ->203B -0.24326 190B ->201B 0.40164 190B ->203B 0.15281 190B ->205B -0.12035 191B ->194B 0.51101 191B ->198B 0.15333 191B ->203B -0.53358 191B ->204B 0.13868 192B ->194B -0.20637 Excited State 6: ?Spin -A 1.3813 eV 897.58 nm f=0.0003 190A ->195A -0.20653 190A ->197A 0.19124 190A ->199A 0.29244 190A ->201A -0.24531 190A ->202A 0.24943 191A ->195A -0.12227 186B ->201B 0.22107 190B ->194B 0.30289 190B ->198B 0.18134 190B ->201B 0.11053 190B ->203B -0.59046 190B ->204B 0.14917 191B ->194B 0.16624 191B ->201B 0.53643 191B ->203B -0.15076 191B ->205B -0.13195 192B ->194B 0.15903 Excited State 7: ?Spin -A 1.4930 eV 830.46 nm f=0.0000 186A ->199A -0.10675 186A ->201A 0.10120 186A ->202A -0.10396 190A ->199A 0.14730 190A ->201A -0.12098 190A ->202A 0.12327 191A ->195A 0.27034 191A ->199A -0.15213 191A ->201A 0.13987 191A ->202A -0.14353 186B ->201B -0.12723 190B ->199B -0.11369 190B ->200B 0.12432 190B ->201B 0.81232 190B ->203B -0.12832 190B ->205B -0.20730 191B ->194B -0.25827 191B ->201B -0.27040 Excited State 8: ?Spin -A 1.5372 eV 806.58 nm f=0.0000 190A ->195A 0.19565 190A ->197A -0.20165 190A ->199A -0.31060 190A ->201A 0.25909 190A ->202A -0.26270 191A ->195A 0.13519 186B ->201B 0.26761 190B ->194B -0.19738 190B ->201B 0.32672 190B ->203B 0.24082 190B ->205B -0.10683 191B ->194B -0.16001 191B ->199B -0.10403 191B ->200B 0.10035 191B ->201B 0.66331 191B ->205B -0.17642 Excited State 9: ?Spin -A 1.7783 eV 697.22 nm f=0.0014 186A ->197A -0.12349 186A ->199A -0.19557 186A ->201A 0.14663 186A ->202A -0.14697 190A ->196A 0.14332 191A ->195A -0.38239 191A ->197A -0.21103 191A ->199A -0.31016 191A ->201A 0.22436 191A ->202A -0.22361 194A ->196A -0.21820 186B ->203B 0.14432 190B ->201B 0.10115 191B ->194B 0.66514 191B ->198B -0.15660 191B ->203B 0.35599 193B ->195B -0.10318 Excited State 10: ?Spin -A 1.8052 eV 686.80 nm f=0.0016 185A ->195A 0.12383 185A ->197A -0.15625 185A ->199A -0.24291 185A ->201A 0.21376 185A ->202A -0.21775 189A ->199A 0.12426 189A ->201A -0.10302 189A ->202A 0.10451 192A ->195A 0.32729 192A ->197A -0.15675 192A ->199A -0.23903 192A ->201A 0.20147 192A ->202A -0.20474 193A ->199A -0.12844 194A ->196A 0.21602 194A ->197A -0.14076 194A ->199A -0.19476 194A ->201A 0.13324 194A ->202A -0.13316 187B ->198B -0.10503 187B ->203B 0.37004 189B ->194B -0.27725 189B ->203B 0.20191 190B ->194B -0.24891 191B ->194B 0.11127 191B ->195B 0.12487 Excited State 11: ?Spin -A 1.8301 eV 677.46 nm f=0.0010 185A ->195A -0.12026 185A ->197A 0.17789 185A ->199A 0.28032 185A ->201A -0.24830 185A ->202A 0.25255 189A ->195A -0.14890 189A ->197A 0.14600 189A ->199A 0.22462 189A ->201A -0.18879 189A ->202A 0.19164 191A ->195A -0.10098 193A ->199A -0.11672 194A ->196A 0.27436 194A ->197A -0.14173 194A ->199A -0.19694 194A ->201A 0.13056 194A ->202A -0.13062 187B ->194B 0.17765 187B ->198B 0.14277 187B ->203B -0.47570 187B ->204B 0.12258 189B ->194B 0.15788 189B ->203B -0.30056 190B ->194B -0.18144 191B ->194B 0.17316 Excited State 12: ?Spin -A 1.9332 eV 641.35 nm f=0.0017 189A ->199A -0.10468 194A ->196A 0.86326 194A ->199A 0.10805 190B ->194B 0.19961 191B ->194B 0.12476 193B ->195B 0.22305 Excited State 13: ?Spin -A 2.0048 eV 618.45 nm f=0.0019 194A ->196A -0.19328 190B ->194B -0.17126 192B ->195B -0.12419 193B ->195B 0.93517 Excited State 14: ?Spin -A 2.0490 eV 605.11 nm f=0.0013 189A ->195A -0.10674 190A ->197A -0.11531 190A ->199A -0.18185 190A ->201A 0.17170 190A ->202A -0.17479 191A ->196A 0.15176 193A ->196A 0.22621 194A ->196A -0.14313 194A ->197A -0.12152 194A ->199A -0.15804 189B ->194B 0.11499 190B ->194B 0.76705 190B ->203B 0.17760 193B ->195B 0.17622 Excited State 15: ?Spin -A 2.0992 eV 590.62 nm f=0.0001 192A ->195A -0.21900 193A ->196A 0.92810 190B ->194B -0.20236 Excited State 16: ?Spin -A 2.1436 eV 578.39 nm f=0.0001 185A ->199A 0.12849 185A ->201A -0.11672 185A ->202A 0.11895 189A ->195A 0.12676 190A ->195A 0.11684 191A ->196A -0.16429 192A ->195A 0.67426 192A ->199A 0.12979 193A ->196A 0.23532 194A ->199A 0.12481 186B ->195B -0.10308 187B ->203B -0.18382 189B ->194B -0.52962 189B ->203B -0.11855 190B ->194B 0.12279 191B ->195B 0.12697 192B ->195B 0.11566 Excited State 17: ?Spin -A 2.1681 eV 571.87 nm f=0.0002 192A ->195A -0.11935 192B ->195B 0.96013 193B ->195B 0.15744 Excited State 18: ?Spin -A 2.3922 eV 518.30 nm f=0.0144 191A ->195A 0.50167 186B ->194B 0.26466 187B ->201B -0.48260 187B ->205B 0.12687 189B ->195B 0.11262 189B ->201B -0.31685 190B ->195B 0.42666 191B ->194B 0.23354 191B ->203B -0.13069 192B ->195B 0.14832 192B ->201B 0.11622 Excited State 19: ?Spin -A 2.4571 eV 504.59 nm f=0.0150 185A ->195A 0.14230 185A ->197A -0.12263 185A ->199A -0.19110 185A ->201A 0.16689 185A ->202A -0.17008 189A ->195A -0.13637 192A ->195A 0.45810 194A ->197A 0.15672 194A ->199A 0.17057 187B ->194B 0.36958 187B ->203B -0.12457 189B ->194B 0.54417 191B ->195B -0.16128 Excited State 20: ?Spin -A 2.5800 eV 480.57 nm f=0.0003 190A ->195A 0.68164 191A ->196A -0.15588 189B ->194B 0.25739 190B ->203B -0.21510 191B ->195B 0.53760 193B ->198B -0.14322 Excited State 21: ?Spin -A 2.6923 eV 460.51 nm f=0.0007 189A ->195A -0.18313 190A ->195A -0.20233 193A ->197A -0.27749 193A ->199A -0.30454 194A ->197A 0.63905 194A ->199A 0.40623 187B ->194B -0.10794 Excited State 22: ?Spin -A 2.7025 eV 458.78 nm f=0.0032 185A ->199A -0.10907 189A ->195A 0.35371 190A ->195A -0.15494 191A ->195A 0.23318 191A ->199A -0.11784 192A ->195A -0.15381 193A ->197A -0.11263 194A ->197A -0.11981 187B ->194B 0.27371 187B ->201B 0.29798 187B ->203B -0.13354 189B ->194B -0.12203 189B ->201B 0.21758 190B ->203B 0.15918 191B ->194B 0.15956 191B ->195B 0.35427 191B ->198B 0.12216 191B ->203B -0.17736 Excited State 23: ?Spin -A 2.7192 eV 455.96 nm f=0.0043 189A ->195A 0.28460 190A ->195A -0.14860 191A ->195A -0.24627 191A ->196A -0.12729 191A ->199A 0.10031 192A ->195A -0.13552 193A ->197A -0.13581 193A ->199A -0.14366 194A ->197A 0.11705 186B ->194B -0.11741 187B ->194B 0.21510 187B ->201B -0.38883 187B ->203B -0.13433 187B ->205B 0.11339 189B ->194B -0.10926 189B ->201B -0.28227 190B ->195B -0.10688 190B ->203B 0.11816 191B ->194B -0.18607 191B ->195B 0.24821 191B ->203B 0.16195 193B ->196B 0.11489 193B ->198B -0.12499 Excited State 24: ?Spin -A 2.7664 eV 448.18 nm f=0.0023 190A ->195A -0.13847 193A ->197A 0.14721 193A ->199A 0.13840 193B ->196B 0.66436 193B ->198B -0.62684 Excited State 25: ?Spin -A 2.8033 eV 442.28 nm f=0.0005 189A ->195A -0.17074 190A ->195A -0.21919 193A ->197A 0.59424 193A ->199A 0.42360 194A ->197A 0.31526 194A ->201A 0.14830 194A ->202A -0.14901 190B ->195B -0.12902 191B ->195B 0.30344 193B ->196B -0.12788 Excited State 26: ?Spin -A 2.8281 eV 438.41 nm f=0.0038 185A ->199A -0.15693 185A ->201A 0.12654 185A ->202A -0.12730 186A ->195A -0.14872 189A ->195A 0.15248 190A ->196A -0.25468 191A ->202A 0.10184 192A ->195A -0.11362 192A ->199A -0.10560 193A ->197A 0.15031 194A ->197A 0.26792 194A ->199A -0.12586 186B ->194B 0.15739 187B ->201B 0.17232 187B ->203B -0.24229 189B ->194B -0.12826 189B ->195B 0.24335 189B ->201B 0.11003 189B ->203B -0.15841 190B ->195B 0.43002 191B ->198B -0.17595 191B ->203B 0.13623 Excited State 27: ?Spin -A 2.8446 eV 435.86 nm f=0.0000 194A ->198A 0.97984 194A ->199A -0.16278 Excited State 28: ?Spin -A 2.8615 eV 433.29 nm f=0.0040 185A ->199A 0.12201 186A ->195A -0.14584 189A ->195A -0.10201 190A ->195A -0.17715 190A ->196A -0.27631 191A ->195A -0.14969 191A ->196A -0.13863 192A ->196A -0.19920 194A ->197A -0.17301 194A ->199A 0.15047 186B ->194B 0.14919 187B ->194B 0.18213 187B ->203B 0.21387 189B ->195B 0.17515 189B ->203B 0.16169 190B ->195B 0.34329 190B ->198B -0.10439 190B ->203B 0.22187 191B ->195B 0.24046 191B ->196B 0.11281 191B ->198B -0.19527 191B ->203B 0.12656 192B ->196B -0.14433 192B ->198B 0.16480 193B ->196B -0.15364 193B ->197B -0.10779 Excited State 29: ?Spin -A 2.8758 eV 431.13 nm f=0.0002 193B ->197B 0.97936 193B ->198B 0.11523 Excited State 30: ?Spin -A 2.8834 eV 429.99 nm f=0.0005 189A ->195A -0.17691 190A ->195A -0.12670 192A ->197A -0.10191 193A ->199A 0.15600 194A ->197A -0.46769 194A ->199A 0.67765 187B ->194B -0.15932 187B ->203B -0.17473 189B ->203B -0.12243 191B ->195B 0.11659 Excited State 31: ?Spin -A 2.9165 eV 425.11 nm f=0.0019 189A ->195A 0.18099 190A ->195A 0.10849 194A ->200A 0.12862 191B ->195B -0.27309 192B ->196B -0.61559 192B ->198B 0.62375 193B ->196B -0.10910 Excited State 32: ?Spin -A 2.9454 eV 420.94 nm f=0.0016 189A ->195A 0.11014 194A ->200A 0.92321 192B ->196B 0.15093 192B ->198B -0.11157 193B ->196B -0.11504 193B ->198B -0.12390 193B ->199B 0.12127 Excited State 33: ?Spin -A 2.9611 eV 418.71 nm f=0.0006 194A ->200A 0.20385 193B ->196B 0.61902 193B ->198B 0.66776 193B ->199B -0.30074 Excited State 34: ?Spin -A 2.9734 eV 416.98 nm f=0.0012 192A ->196A -0.15162 193A ->198A 0.87349 193A ->199A -0.18095 189B ->195B 0.12622 190B ->195B -0.13106 193B ->199B 0.30445 Excited State 35: ?Spin -A 2.9739 eV 416.90 nm f=0.0019 186A ->195A -0.11792 192A ->196A -0.28034 193A ->198A -0.41955 186B ->194B 0.12815 189B ->195B 0.23306 190B ->195B -0.24235 192B ->196B -0.14035 193B ->196B 0.19691 193B ->198B 0.14731 193B ->199B 0.65367 193B ->201B -0.16477 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -277.50227 -88.72532 -32.84750 -28.49448 -28.49319 Alpha occ. eigenvalues -- -28.48771 -19.17886 -19.13342 -19.13281 -19.11479 Alpha occ. eigenvalues -- -19.11041 -19.09025 -14.42079 -14.36203 -14.35671 Alpha occ. eigenvalues -- -14.34454 -14.34449 -14.34425 -14.33782 -14.33295 Alpha occ. eigenvalues -- -14.30523 -10.32806 -10.29715 -10.28807 -10.28219 Alpha occ. eigenvalues -- -10.27122 -10.24529 -10.24452 -10.23352 -10.23330 Alpha occ. eigenvalues -- -10.23038 -10.22936 -10.22813 -10.22783 -10.22553 Alpha occ. eigenvalues -- -10.22144 -10.21887 -10.21736 -10.20897 -10.19595 Alpha occ. eigenvalues -- -10.19381 -10.19290 -10.19245 -10.18934 -10.18530 Alpha occ. eigenvalues -- -10.18337 -10.17980 -10.17531 -10.17364 -10.17069 Alpha occ. eigenvalues -- -10.16143 -10.15995 -10.14961 -7.79884 -5.76441 Alpha occ. eigenvalues -- -5.75675 -5.75534 -3.71485 -2.39668 -2.39508 Alpha occ. eigenvalues -- -2.39437 -1.09294 -1.05232 -1.05195 -1.03866 Alpha occ. eigenvalues -- -1.02766 -1.01380 -0.97348 -0.96774 -0.95563 Alpha occ. eigenvalues -- -0.95476 -0.93659 -0.92969 -0.90761 -0.90740 Alpha occ. eigenvalues -- -0.87634 -0.81435 -0.78296 -0.78137 -0.77900 Alpha occ. eigenvalues -- -0.77669 -0.77233 -0.76746 -0.76661 -0.75739 Alpha occ. eigenvalues -- -0.75381 -0.73956 -0.71812 -0.70849 -0.69650 Alpha occ. eigenvalues -- -0.65642 -0.65099 -0.65028 -0.64397 -0.62416 Alpha occ. eigenvalues -- -0.62254 -0.61885 -0.60938 -0.59386 -0.59324 Alpha occ. eigenvalues -- -0.59171 -0.58183 -0.57272 -0.56399 -0.55360 Alpha occ. eigenvalues -- -0.55088 -0.54340 -0.53485 -0.53259 -0.52812 Alpha occ. eigenvalues -- -0.51151 -0.50863 -0.50856 -0.50280 -0.49924 Alpha occ. eigenvalues -- -0.49555 -0.49220 -0.48168 -0.48004 -0.47928 Alpha occ. eigenvalues -- -0.47544 -0.47410 -0.47074 -0.47063 -0.46354 Alpha occ. eigenvalues -- -0.46093 -0.45822 -0.45589 -0.44507 -0.44409 Alpha occ. eigenvalues -- -0.44112 -0.43339 -0.42997 -0.42462 -0.42140 Alpha occ. eigenvalues -- -0.42020 -0.41858 -0.41528 -0.40800 -0.40656 Alpha occ. eigenvalues -- -0.40087 -0.39448 -0.39342 -0.39183 -0.38662 Alpha occ. eigenvalues -- -0.38397 -0.38122 -0.38066 -0.37824 -0.37743 Alpha occ. eigenvalues -- -0.37660 -0.37360 -0.37002 -0.36846 -0.36633 Alpha occ. eigenvalues -- -0.36456 -0.36028 -0.35599 -0.35556 -0.35165 Alpha occ. eigenvalues -- -0.34999 -0.34765 -0.34675 -0.34351 -0.34178 Alpha occ. eigenvalues -- -0.32490 -0.32432 -0.32279 -0.32085 -0.31805 Alpha occ. eigenvalues -- -0.31519 -0.31043 -0.30503 -0.29573 -0.28727 Alpha occ. eigenvalues -- -0.27893 -0.26643 -0.26579 -0.26249 -0.26058 Alpha occ. eigenvalues -- -0.25773 -0.25231 -0.25199 -0.24406 -0.24291 Alpha occ. eigenvalues -- -0.23889 -0.23627 -0.21592 -0.20922 -0.20275 Alpha occ. eigenvalues -- -0.19057 -0.18414 -0.13240 -0.12691 Alpha virt. eigenvalues -- -0.06302 -0.02777 -0.00635 -0.00265 -0.00032 Alpha virt. eigenvalues -- 0.00576 0.01598 0.01663 0.03420 0.04176 Alpha virt. eigenvalues -- 0.04608 0.06470 0.06599 0.07040 0.07273 Alpha virt. eigenvalues -- 0.07733 0.07832 0.07874 0.08666 0.09717 Alpha virt. eigenvalues -- 0.10139 0.10349 0.10850 0.11304 0.12050 Alpha virt. eigenvalues -- 0.12196 0.12263 0.12668 0.13015 0.13407 Alpha virt. eigenvalues -- 0.13586 0.13732 0.14468 0.14777 0.15180 Alpha virt. eigenvalues -- 0.15355 0.15883 0.15958 0.16147 0.16495 Alpha virt. eigenvalues -- 0.16585 0.16655 0.16958 0.17885 0.18054 Alpha virt. eigenvalues -- 0.18147 0.18499 0.18720 0.19045 0.19331 Alpha virt. eigenvalues -- 0.19443 0.19611 0.19696 0.20064 0.20353 Alpha virt. eigenvalues -- 0.20559 0.20781 0.20997 0.21611 0.21821 Alpha virt. eigenvalues -- 0.22036 0.22517 0.22761 0.22897 0.23184 Alpha virt. eigenvalues -- 0.23424 0.23704 0.23977 0.24218 0.24595 Alpha virt. eigenvalues -- 0.25023 0.25144 0.25466 0.25518 0.26254 Alpha virt. eigenvalues -- 0.26808 0.27058 0.27286 0.28137 0.29270 Alpha virt. eigenvalues -- 0.29465 0.29743 0.30653 0.30865 0.31575 Alpha virt. eigenvalues -- 0.31830 0.32250 0.32818 0.33959 0.34104 Alpha virt. eigenvalues -- 0.34782 0.35136 0.35756 0.37025 0.37034 Alpha virt. eigenvalues -- 0.37793 0.38138 0.39145 0.39508 0.39985 Alpha virt. eigenvalues -- 0.40486 0.40692 0.42007 0.42170 0.43241 Alpha virt. eigenvalues -- 0.43542 0.43719 0.44541 0.45800 0.46570 Alpha virt. eigenvalues -- 0.47193 0.47820 0.48449 0.49985 0.52462 Alpha virt. eigenvalues -- 0.52723 0.53192 0.53827 0.54215 0.54611 Alpha virt. eigenvalues -- 0.55080 0.55529 0.55827 0.56003 0.56486 Alpha virt. eigenvalues -- 0.56623 0.57216 0.57509 0.57764 0.58070 Alpha virt. eigenvalues -- 0.58305 0.58872 0.59123 0.59573 0.59611 Alpha virt. eigenvalues -- 0.59807 0.60014 0.60348 0.60738 0.60809 Alpha virt. eigenvalues -- 0.61287 0.61525 0.61825 0.62145 0.62425 Alpha virt. eigenvalues -- 0.62471 0.63079 0.63291 0.63768 0.64319 Alpha virt. eigenvalues -- 0.64682 0.64991 0.65331 0.65388 0.65818 Alpha virt. eigenvalues -- 0.66267 0.66517 0.67005 0.67253 0.67365 Alpha virt. eigenvalues -- 0.67631 0.67750 0.67949 0.68396 0.68551 Alpha virt. eigenvalues -- 0.68752 0.69899 0.69970 0.70332 0.70995 Alpha virt. eigenvalues -- 0.71307 0.71903 0.72256 0.72700 0.72958 Alpha virt. eigenvalues -- 0.73145 0.73367 0.73848 0.74837 0.75063 Alpha virt. eigenvalues -- 0.75632 0.76009 0.76514 0.76768 0.77019 Alpha virt. eigenvalues -- 0.77335 0.77925 0.78493 0.78936 0.79363 Alpha virt. eigenvalues -- 0.79695 0.80547 0.81365 0.81822 0.82074 Alpha virt. eigenvalues -- 0.82330 0.83173 0.83461 0.83957 0.84200 Alpha virt. eigenvalues -- 0.84699 0.84979 0.85099 0.85365 0.85641 Alpha virt. eigenvalues -- 0.85788 0.86019 0.86316 0.86616 0.86948 Alpha virt. eigenvalues -- 0.87649 0.87993 0.88137 0.88257 0.88783 Alpha virt. eigenvalues -- 0.88996 0.89433 0.89631 0.89807 0.90086 Alpha virt. eigenvalues -- 0.90349 0.90687 0.90960 0.91115 0.91442 Alpha virt. eigenvalues -- 0.91692 0.92023 0.92759 0.92894 0.93126 Alpha virt. eigenvalues -- 0.93337 0.93612 0.93944 0.94502 0.94684 Alpha virt. eigenvalues -- 0.94918 0.95161 0.95465 0.95637 0.96005 Alpha virt. eigenvalues -- 0.96248 0.96345 0.96932 0.97211 0.97491 Alpha virt. eigenvalues -- 0.98343 0.98606 0.98901 0.99647 1.00708 Alpha virt. eigenvalues -- 1.01346 1.02157 1.02868 1.03349 1.04218 Alpha virt. eigenvalues -- 1.04900 1.05399 1.05727 1.06407 1.07078 Alpha virt. eigenvalues -- 1.07276 1.08123 1.08898 1.09214 1.09746 Alpha virt. eigenvalues -- 1.09943 1.10156 1.10683 1.10979 1.11376 Alpha virt. eigenvalues -- 1.12335 1.12938 1.13081 1.14336 1.15024 Alpha virt. eigenvalues -- 1.15551 1.15628 1.16291 1.16934 1.17384 Alpha virt. eigenvalues -- 1.17711 1.18030 1.18905 1.19364 1.20035 Alpha virt. eigenvalues -- 1.20560 1.21733 1.22911 1.23493 1.23850 Alpha virt. eigenvalues -- 1.24250 1.24720 1.25155 1.25917 1.26661 Alpha virt. eigenvalues -- 1.26967 1.27397 1.28618 1.29281 1.29521 Alpha virt. eigenvalues -- 1.30695 1.31122 1.32347 1.33270 1.34845 Alpha virt. eigenvalues -- 1.35315 1.35741 1.37296 1.37692 1.38249 Alpha virt. eigenvalues -- 1.39364 1.39636 1.40241 1.41476 1.44557 Alpha virt. eigenvalues -- 1.45194 1.47180 1.48217 1.50016 1.50866 Alpha virt. eigenvalues -- 1.51341 1.51557 1.52856 1.53805 1.57426 Alpha virt. eigenvalues -- 1.58184 1.58820 1.59524 1.64091 1.65137 Alpha virt. eigenvalues -- 1.66337 1.69922 1.70898 1.71521 1.71767 Alpha virt. eigenvalues -- 1.73202 1.74133 1.75422 1.75885 1.76497 Alpha virt. eigenvalues -- 1.78107 1.78730 1.79360 1.80566 1.82065 Alpha virt. eigenvalues -- 1.82546 1.84204 1.84740 1.85441 1.86174 Alpha virt. eigenvalues -- 1.87128 1.88479 1.89649 1.89825 1.91259 Alpha virt. eigenvalues -- 1.91718 1.91906 1.93143 1.93593 1.93913 Alpha virt. eigenvalues -- 1.96034 1.97799 1.99980 2.00515 2.03724 Alpha virt. eigenvalues -- 2.04999 2.06500 2.06863 2.07274 2.08664 Alpha virt. eigenvalues -- 2.09082 2.12191 2.19312 2.20296 2.20642 Alpha virt. eigenvalues -- 2.26120 2.32806 2.35758 2.41454 2.43153 Alpha virt. eigenvalues -- 2.45049 2.46391 2.51093 2.51638 2.54386 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0.01622 0.02066 0.03516 0.03985 Beta virt. eigenvalues -- 0.04192 0.04863 0.06527 0.06592 0.07023 Beta virt. eigenvalues -- 0.07323 0.07726 0.07842 0.07887 0.08677 Beta virt. eigenvalues -- 0.09748 0.10155 0.10353 0.10880 0.11325 Beta virt. eigenvalues -- 0.12061 0.12207 0.12275 0.12711 0.13018 Beta virt. eigenvalues -- 0.13411 0.13597 0.13735 0.14469 0.14783 Beta virt. eigenvalues -- 0.15181 0.15425 0.15889 0.15956 0.16141 Beta virt. eigenvalues -- 0.16534 0.16588 0.16667 0.17001 0.17899 Beta virt. eigenvalues -- 0.18056 0.18161 0.18484 0.18734 0.19071 Beta virt. eigenvalues -- 0.19339 0.19468 0.19613 0.19766 0.20071 Beta virt. eigenvalues -- 0.20356 0.20583 0.20791 0.21001 0.21623 Beta virt. eigenvalues -- 0.21808 0.22031 0.22527 0.22764 0.22920 Beta virt. eigenvalues -- 0.23196 0.23423 0.23700 0.23973 0.24212 Beta virt. eigenvalues -- 0.24735 0.25034 0.25150 0.25474 0.25517 Beta virt. eigenvalues -- 0.26268 0.26865 0.27143 0.27280 0.28169 Beta virt. eigenvalues -- 0.29280 0.29503 0.29764 0.30656 0.30881 Beta virt. eigenvalues -- 0.31573 0.31847 0.32412 0.32988 0.33959 Beta virt. eigenvalues -- 0.34263 0.34906 0.35148 0.35760 0.37031 Beta virt. eigenvalues -- 0.37366 0.37878 0.38127 0.39161 0.39711 Beta virt. eigenvalues -- 0.39986 0.40671 0.40829 0.42029 0.42303 Beta virt. eigenvalues -- 0.43317 0.43700 0.43991 0.44663 0.45801 Beta virt. eigenvalues -- 0.46582 0.47236 0.47817 0.48424 0.49992 Beta virt. eigenvalues -- 0.52468 0.52743 0.53212 0.53822 0.54216 Beta virt. eigenvalues -- 0.54595 0.55066 0.55534 0.55846 0.56026 Beta virt. eigenvalues -- 0.56495 0.56633 0.57247 0.57497 0.57748 Beta virt. eigenvalues -- 0.58072 0.58300 0.58868 0.59122 0.59578 Beta virt. eigenvalues -- 0.59619 0.59809 0.60009 0.60371 0.60759 Beta virt. eigenvalues -- 0.60819 0.61298 0.61551 0.61855 0.62150 Beta virt. eigenvalues -- 0.62445 0.62470 0.63093 0.63300 0.63771 Beta virt. eigenvalues -- 0.64335 0.64693 0.65011 0.65334 0.65400 Beta virt. eigenvalues -- 0.65834 0.66292 0.66535 0.67052 0.67261 Beta virt. eigenvalues -- 0.67383 0.67656 0.67754 0.67951 0.68414 Beta virt. eigenvalues -- 0.68557 0.68764 0.69909 0.69978 0.70364 Beta virt. eigenvalues -- 0.71000 0.71305 0.71896 0.72261 0.72687 Beta virt. eigenvalues -- 0.72971 0.73105 0.73388 0.73849 0.74844 Beta virt. eigenvalues -- 0.75074 0.75621 0.75996 0.76555 0.76763 Beta virt. eigenvalues -- 0.77030 0.77332 0.77929 0.78489 0.78940 Beta virt. eigenvalues -- 0.79400 0.79727 0.80587 0.81377 0.81840 Beta virt. eigenvalues -- 0.82080 0.82345 0.83184 0.83476 0.84000 Beta virt. eigenvalues -- 0.84210 0.84700 0.84998 0.85128 0.85382 Beta virt. eigenvalues -- 0.85662 0.85795 0.86036 0.86324 0.86638 Beta virt. eigenvalues -- 0.86971 0.87663 0.88009 0.88160 0.88295 Beta virt. eigenvalues -- 0.88790 0.89004 0.89462 0.89710 0.89819 Beta virt. eigenvalues -- 0.90094 0.90370 0.90698 0.90970 0.91150 Beta virt. eigenvalues -- 0.91452 0.91727 0.92064 0.92789 0.92916 Beta virt. eigenvalues -- 0.93149 0.93362 0.93618 0.93957 0.94530 Beta virt. eigenvalues -- 0.94708 0.94930 0.95163 0.95481 0.95642 Beta virt. eigenvalues -- 0.96061 0.96273 0.96345 0.96956 0.97222 Beta virt. eigenvalues -- 0.97525 0.98376 0.98622 0.98926 0.99673 Beta virt. eigenvalues -- 1.00723 1.01389 1.02169 1.02881 1.03371 Beta virt. eigenvalues -- 1.04229 1.04910 1.05408 1.05735 1.06415 Beta virt. eigenvalues -- 1.07088 1.07307 1.08134 1.08929 1.09232 Beta virt. eigenvalues -- 1.09762 1.09970 1.10203 1.10693 1.10985 Beta virt. eigenvalues -- 1.11401 1.12340 1.13037 1.13121 1.14388 Beta virt. eigenvalues -- 1.15032 1.15567 1.15641 1.16323 1.16979 Beta virt. eigenvalues -- 1.17404 1.17779 1.18043 1.18930 1.19398 Beta virt. eigenvalues -- 1.20058 1.20564 1.21746 1.23022 1.23503 Beta virt. eigenvalues -- 1.23902 1.24363 1.24752 1.25228 1.25923 Beta virt. eigenvalues -- 1.26712 1.27001 1.27417 1.28755 1.29309 Beta virt. eigenvalues -- 1.29584 1.30915 1.31510 1.32361 1.33397 Beta virt. eigenvalues -- 1.35094 1.35323 1.35779 1.37305 1.37731 Beta virt. eigenvalues -- 1.38271 1.39372 1.39732 1.40445 1.41483 Beta virt. eigenvalues -- 1.44588 1.45221 1.47248 1.48290 1.50042 Beta virt. eigenvalues -- 1.50911 1.51393 1.51631 1.52932 1.53847 Beta virt. eigenvalues -- 1.57440 1.58220 1.58826 1.59575 1.64267 Beta virt. eigenvalues -- 1.65246 1.66344 1.69938 1.70961 1.71532 Beta virt. eigenvalues -- 1.71795 1.73203 1.74135 1.75498 1.75889 Beta virt. eigenvalues -- 1.76506 1.78161 1.78731 1.79362 1.80570 Beta virt. eigenvalues -- 1.82073 1.82552 1.84256 1.85174 1.85670 Beta virt. eigenvalues -- 1.86214 1.87696 1.88492 1.89666 1.90362 Beta virt. eigenvalues -- 1.91393 1.91782 1.92672 1.93218 1.93901 Beta virt. eigenvalues -- 1.94206 1.96036 1.97816 2.00001 2.00553 Beta virt. eigenvalues -- 2.03732 2.05660 2.06613 2.06929 2.07323 Beta virt. eigenvalues -- 2.09074 2.09232 2.12195 2.19339 2.20629 Beta virt. eigenvalues -- 2.21319 2.26809 2.35225 2.36866 2.43139 Beta virt. eigenvalues -- 2.43971 2.45056 2.46916 2.53126 2.55847 Beta virt. eigenvalues -- 2.56361 2.58745 2.64079 2.67179 2.70136 Beta virt. eigenvalues -- 2.73285 2.78843 2.85370 2.87001 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.617934 2 Co 0.939959 3 N -0.556722 4 N -0.563599 5 C 0.295631 6 C 0.309613 7 C -0.189598 8 C -0.336401 9 H 0.113772 10 C 0.305038 11 C -0.338145 12 C -0.350196 13 H 0.221972 14 C -0.177782 15 C 0.314996 16 C -0.337309 17 C -0.264139 18 H 0.122741 19 C 0.014100 20 H 0.134269 21 C -0.273429 22 C -0.327426 23 H 0.175317 24 C 0.313492 25 C 0.307557 26 C -0.169435 27 C -0.337772 28 H 0.163602 29 N -0.611088 30 N -0.668340 31 C -0.000847 32 C 0.087790 33 C 0.303091 34 N -0.485862 35 H 0.205198 36 H 0.146778 37 H 0.201016 38 C 0.011408 39 H 0.164939 40 H 0.130290 41 H 0.150766 42 H 0.125416 43 H 0.151941 44 H 0.190834 45 H 0.160400 46 H 0.164231 47 H 0.156365 48 H 0.127753 49 H 0.144121 50 H 0.141851 51 H 0.337801 52 H 0.174989 53 H 0.174992 54 H 0.182086 55 S -0.505728 56 C -0.348986 57 H 0.137312 58 H 0.172195 59 C -0.042294 60 H 0.205215 61 N -0.645827 62 H 0.316841 63 C 0.698444 64 O -0.606102 65 N -0.638103 66 H 0.323620 67 C -0.200983 68 H 0.185159 69 H 0.165857 70 C 0.674440 71 O -0.654157 72 C -0.352660 73 H 0.195151 74 H 0.188581 75 C -0.231758 76 H 0.140761 77 H 0.168483 78 C -0.125656 79 H 0.164555 80 N -0.785654 81 H 0.352457 82 H 0.291404 83 C 0.816674 84 O -0.693045 85 H 0.442956 86 O -0.584358 87 C 0.809091 88 H 0.450617 89 O -0.686904 90 O -0.557688 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.617934 2 Co 0.939959 3 N -0.556722 4 N -0.563599 5 C 0.295631 6 C 0.309613 7 C -0.075827 8 C -0.012399 9 H 0.000000 10 C 0.305038 11 C -0.017549 12 C 0.015897 13 H 0.000000 14 C -0.050029 15 C 0.314996 16 C 0.005558 17 C 0.040688 18 H 0.000000 19 C 0.148369 20 H 0.000000 21 C 0.021800 22 C -0.001343 23 H 0.000000 24 C 0.313492 25 C 0.307557 26 C -0.044019 27 C 0.005003 28 H 0.000000 29 N -0.611088 30 N -0.330539 31 C 0.174141 32 C 0.262782 33 C 0.508289 34 N -0.485862 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.158186 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 S -0.505728 56 C -0.039480 57 H 0.000000 58 H 0.000000 59 C 0.162921 60 H 0.000000 61 N -0.328986 62 H 0.000000 63 C 0.698444 64 O -0.606102 65 N -0.314483 66 H 0.000000 67 C 0.150033 68 H 0.000000 69 H 0.000000 70 C 0.674440 71 O -0.654157 72 C 0.031073 73 H 0.000000 74 H 0.000000 75 C 0.077485 76 H 0.000000 77 H 0.000000 78 C 0.038899 79 H 0.000000 80 N -0.141792 81 H 0.000000 82 H 0.000000 83 C 0.816674 84 O -0.250089 85 H 0.000000 86 O -0.584358 87 C 0.809091 88 H 0.000000 89 O -0.236287 90 O -0.557688 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N -0.016542 0.005396 -0.000212 -0.000715 0.002418 0.000768 2 Co 0.005396 1.083449 0.007180 0.007653 -0.000141 -0.000098 3 N -0.000212 0.007180 -0.015096 -0.001252 -0.000013 -0.000139 4 N -0.000715 0.007653 -0.001252 -0.013186 0.000913 -0.000005 5 C 0.002418 -0.000141 -0.000013 0.000913 -0.028547 0.000048 6 C 0.000768 -0.000098 -0.000139 -0.000005 0.000048 -0.050381 7 C -0.001122 -0.002042 0.000004 0.000005 0.000143 -0.000145 8 C -0.000007 0.000480 0.000005 0.000000 -0.000002 0.000801 9 H -0.000041 -0.000034 0.000000 0.000000 -0.000003 0.000123 10 C 0.005549 0.000629 -0.000004 -0.000133 0.007593 0.001083 11 C 0.000817 0.000387 0.000000 0.000005 -0.001836 0.000068 12 C 0.001008 0.000782 0.000000 -0.000001 0.000212 0.000001 13 H -0.000058 -0.000070 0.000000 0.000000 0.000579 0.000001 14 C -0.001689 -0.004801 0.000010 -0.002089 -0.001913 -0.000003 15 C 0.000887 -0.001012 -0.000214 0.004966 0.000104 0.000004 16 C 0.000001 0.001787 0.000004 0.000957 0.000170 0.000000 17 C 0.000001 0.000672 0.000078 0.000495 0.000002 0.000000 18 H 0.000000 -0.000137 0.000002 -0.000013 0.000000 0.000000 19 C -0.000077 -0.003411 0.000315 0.000851 0.000028 -0.000001 20 H 0.000001 0.000044 -0.000035 -0.000564 -0.000002 0.000000 21 C 0.000000 0.000650 0.000529 0.000010 0.000000 0.000000 22 C 0.000000 0.001625 0.000980 0.000010 0.000000 -0.000002 23 H 0.000000 0.000023 -0.000071 0.000000 0.000000 0.000000 24 C -0.000006 -0.001027 0.006856 -0.000258 -0.000002 0.000026 25 C -0.000093 -0.000409 0.000975 -0.000010 -0.000006 0.008031 26 C 0.000002 -0.005301 -0.002127 0.000009 0.000001 0.000284 27 C 0.000003 0.000871 0.000000 0.000000 0.000000 -0.001909 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000673 29 N -0.000808 0.006294 -0.000753 -0.000219 -0.000096 0.004625 30 N -0.000009 -0.000328 0.000001 -0.000010 0.000000 -0.000002 31 C 0.000003 0.000764 0.000119 -0.000015 -0.000004 -0.000107 32 C 0.000001 -0.000292 -0.000018 0.000002 0.000001 0.000018 33 C 0.000096 0.001225 -0.000008 0.000040 0.000017 0.000030 34 N -0.000142 -0.024262 -0.000169 -0.000232 0.000029 0.000231 35 H 0.000183 0.000874 0.000003 0.000224 0.000005 0.000001 36 H 0.000000 -0.000257 -0.000732 -0.000049 0.000000 0.000000 37 H 0.000000 -0.000115 0.000000 -0.000064 -0.000021 0.000000 38 C -0.000005 -0.004287 0.001347 0.000335 0.000003 -0.000004 39 H 0.000000 -0.000034 0.000032 -0.000008 0.000000 0.000000 40 H 0.000000 -0.000093 -0.000021 0.000001 0.000000 0.000000 41 H 0.000000 -0.000093 -0.000062 0.000000 0.000000 0.000000 42 H 0.000000 -0.000113 -0.000049 0.000000 0.000000 0.000000 43 H 0.000000 -0.000010 0.000000 0.000000 0.000000 0.000050 44 H 0.000000 -0.000129 0.000000 0.000000 0.000000 -0.000053 45 H 0.000000 -0.000062 0.000000 0.000000 0.000000 0.001071 46 H -0.000019 -0.000006 0.000000 0.000000 0.000026 -0.000024 47 H -0.000147 -0.000058 0.000000 0.000000 -0.000050 0.000002 48 H -0.000042 -0.000082 0.000000 -0.000045 0.000056 0.000000 49 H -0.000041 0.000003 0.000000 0.000000 0.000359 0.000000 50 H 0.000000 -0.000048 0.000000 -0.000043 -0.000002 0.000000 51 H 0.000000 0.000015 0.000000 0.000000 0.000000 0.000000 52 H 0.000003 0.000871 0.000122 0.000002 0.000000 -0.000103 53 H 0.000000 0.000019 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 -0.000005 -0.000022 0.000060 -0.000001 0.000000 55 S 0.000174 -0.033291 -0.000235 0.000430 0.000183 0.000331 56 C 0.000020 0.000766 -0.000003 0.000001 -0.000004 0.000000 57 H 0.000001 -0.000470 0.000000 0.000000 0.000002 0.000002 58 H 0.000050 0.001537 -0.000001 -0.000004 -0.000118 -0.000002 59 C 0.000001 -0.000307 0.000000 0.000000 -0.000003 0.000000 60 H 0.000000 -0.000059 0.000000 0.000002 0.000001 0.000000 61 N 0.000000 0.000017 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000036 0.000000 0.000000 -0.000005 0.000000 64 O 0.000000 -0.000033 0.000000 0.000000 0.000003 0.000000 65 N 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 90 O 0.000000 0.000000 0.000005 0.000000 0.000000 -0.000013 Mulliken atomic spin densities: 1 1 N -0.004391 2 Co 1.041462 3 N -0.002668 4 N -0.001943 5 C -0.019870 6 C -0.034705 7 C 0.015512 8 C 0.002673 9 H -0.000509 10 C -0.034514 11 C 0.002735 12 C 0.001270 13 H -0.001003 14 C 0.014796 15 C -0.023643 16 C 0.001706 17 C 0.000055 18 H 0.000080 19 C -0.001869 20 H 0.000661 21 C -0.000168 22 C 0.001991 23 H -0.000812 24 C -0.026573 25 C -0.021769 26 C 0.016342 27 C 0.001489 28 H -0.000940 29 N -0.003646 30 N 0.000056 31 C -0.003393 32 C 0.002987 33 C -0.007325 34 N 0.041600 35 H 0.001882 36 H 0.000934 37 H -0.000556 38 C -0.002322 39 H 0.000013 40 H 0.000039 41 H -0.001230 42 H -0.000649 43 H -0.000409 44 H -0.001134 45 H -0.001836 46 H -0.001035 47 H -0.001773 48 H -0.000628 49 H -0.000410 50 H -0.001135 51 H 0.002019 52 H 0.001608 53 H 0.000804 54 H -0.000017 55 S 0.041136 56 C 0.000498 57 H 0.001118 58 H 0.001565 59 C 0.000264 60 H -0.000218 61 N -0.000161 62 H 0.000040 63 C 0.000034 64 O 0.000062 65 N 0.000025 66 H 0.000023 67 C 0.000000 68 H -0.000001 69 H 0.000000 70 C 0.000181 71 O 0.000257 72 C 0.000991 73 H -0.000097 74 H 0.002710 75 C -0.000022 76 H -0.000002 77 H 0.000050 78 C 0.000010 79 H 0.000021 80 N 0.000387 81 H 0.001237 82 H 0.000024 83 C -0.000003 84 O 0.000005 85 H 0.000006 86 O 0.000012 87 C 0.000000 88 H 0.000011 89 O 0.000002 90 O -0.000003 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 28283.8765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.7305 Y= -6.8521 Z= 5.0270 Tot= 17.8794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -271.8384 YY= -291.4718 ZZ= -283.0644 XY= -31.2857 XZ= 2.9119 YZ= 13.3587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2865 YY= -9.3469 ZZ= -0.9395 XY= -31.2857 XZ= 2.9119 YZ= 13.3587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -647.7835 YYY= -210.7388 ZZZ= -12.0856 XYY= -124.1512 XXY= -248.3765 XXZ= 154.8764 XZZ= -116.4849 YZZ= 15.0747 YYZ= 73.0395 XYZ= 107.7454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-19602.8094 YYYY=-10280.6030 ZZZZ= -5466.0873 XXXY= -656.1311 XXXZ= -345.9352 YYYX= -1006.7064 YYYZ= 205.9448 ZZZX= -29.5282 ZZZY= 11.5871 XXYY= -5143.6989 XXZZ= -4309.5599 YYZZ= -2606.8781 XXYZ= 135.9363 YYXZ= 300.9506 ZZXY= 52.3510 N-N= 8.247572868165D+03 E-N=-2.584340005227D+04 KE= 3.952905500530D+03 1\1\GINC-CO-VIZ8\SP\UTD-B3LYP-FC\Gen\C32H41Co1N9O6S1(2)\TSPATARU\22-Fe b-2008\0\\# B3LYP/Gen TD(Root=35)\\water\\0,2\N,0,-2.362781,-1.651047, -0.738111\Co,0,-2.315663,0.069098,0.151844\N,0,-1.948836,1.673168,1.07 0397\N,0,-1.599104,-0.715176,1.726019\C,0,-1.756596,-2.813873,-0.26098 8\C,0,-3.24891,0.481129,-2.597586\C,0,-3.398842,-0.886747,-2.80871\C,0 ,-3.538023,1.52839,-3.661778\H,0,-3.800303,-1.202216,-3.765684\C,0,-2. 914656,-1.877735,-1.960129\C,0,-2.851053,-3.349525,-2.33733\C,0,-1.906 535,-3.942663,-1.267085\H,0,-0.919888,-4.179818,-1.679065\C,0,-1.04111 ,-2.903538,0.902193\C,0,-0.906295,-1.832204,1.825707\C,0,0.055581,-1.8 01068,3.004629\C,0,0.109964,-0.278597,3.312911\H,0,0.356211,-0.056181, 4.355204\C,0,-1.313974,0.160772,2.912414\H,0,-1.999579,-0.150711,3.717 136\C,0,-0.652249,2.75956,2.749153\C,0,-1.071373,3.779293,1.654755\H,0 ,-0.223726,4.339308,1.24844\C,0,-1.706604,2.880199,0.60434\C,0,-2.5295 37,2.40654,-1.660999\C,0,-2.023309,3.266874,-0.726389\C,0,-2.845866,2. 789889,-3.098342\H,0,-3.151994,1.227627,-4.640166\N,0,-2.763971,1.0459 12,-1.460884\N,0,-6.299522,-0.887469,1.690699\C,0,-5.447177,0.871085,0 .669789\C,0,-6.612803,0.381386,1.209244\C,0,-4.97198,-1.123553,1.43136 5\N,0,-4.430821,-0.075369,0.813479\H,0,-4.454562,-2.029454,1.694078\H, 0,-2.599128,1.873623,3.048716\H,0,1.032023,-2.222478,2.748423\C,0,-1.6 60604,1.610172,2.536146\H,0,0.364374,2.40837,2.551742\H,0,-0.68815,3.1 7527,3.760049\H,0,-1.798951,4.50966,2.03863\H,0,-1.816222,4.288486,-1. 023934\H,0,-3.465189,3.689988,-3.15778\H,0,-1.911351,2.999384,-3.63373 3\H,0,-4.621906,1.672123,-3.770922\H,0,-2.480494,-3.486621,-3.357859\H ,0,-3.853524,-3.797503,-2.295583\H,0,-0.503,-3.822234,1.101821\H,0,-2. 299935,-4.852292,-0.801863\H,0,-0.341751,-2.368585,3.860433\H,0,-6.936 401,-1.520385,2.147258\H,0,-5.258557,1.81669,0.192695\H,0,-7.600064,0. 801764,1.2925\H,0,0.848457,0.187815,2.652502\S,0,0.672725,0.507157,-0. 715814\C,0,1.460184,-0.811611,-1.766179\H,0,1.864723,-0.373646,-2.6855 3\H,0,0.698753,-1.54134,-2.052901\C,0,2.61104,-1.552219,-1.038443\H,0, 2.625804,-1.163416,-0.010807\N,0,3.971511,-1.366989,-1.61004\H,0,4.398 378,-2.169556,-2.056982\C,0,2.384511,-3.075841,-0.903535\O,0,1.369743, -3.647614,-1.301831\N,0,3.369686,-3.828926,-0.276206\H,0,3.097987,-4.7 9741,-0.171881\C,0,4.633788,-3.427307,0.333216\H,0,5.070911,-4.32932,0 .777778\H,0,5.352099,-3.059283,-0.403973\C,0,4.86928,-0.384674,-1.2444 59\O,0,6.084842,-0.658218,-1.171816\C,0,4.305613,0.992111,-0.981206\H, 0,4.491887,1.576343,-1.895201\H,0,3.216335,0.935463,-0.874233\C,0,4.94 3459,1.718699,0.214429\H,0,4.949939,1.062542,1.093206\H,0,5.983439,1.9 69309,-0.016027\C,0,4.191445,3.013208,0.580045\H,0,4.707775,3.468612,1 .437328\N,0,2.768254,2.858247,0.966244\H,0,2.236419,2.170944,0.410171\ H,0,2.640722,2.681617,1.957282\C,0,4.263407,4.075824,-0.547488\O,0,3.1 44475,4.823493,-0.620985\H,0,2.5482,4.371667,0.051025\O,0,5.238988,4.2 42056,-1.255911\C,0,4.496213,-2.41241,1.482511\H,0,5.958358,-1.391219, 0.695607\O,0,5.491522,-1.488979,1.55809\O,0,3.613972,-2.459357,2.31382 \\Version=IA64L-G03RevD.01\State=2-A\HF=-3968.6259876\S2=0.768534\S2-1 =0.\S2A=0.750239\RMSD=4.420e-09\Thermal=0.\PG=C01 [X(C32H41Co1N9O6S1)] \\@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 18 hours 50 minutes 17.0 seconds. File lengths (MBytes): RWF= 701 Int= 0 D2E= 0 Chk= 527 Scr= 2280 Normal termination of Gaussian 03 at Fri Feb 22 00:41:34 2008.