Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/352558/Gau-11673.inp -scrdir=/scratch/batch/352558/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 11674. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.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-G03RevE.01 11-Sep-2007 5-Jun-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=10GW %chk=td1_01CIS.chk ---------------- #P CIS(Root=100) ---------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,25=1,30=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=1/1,4; 9/8=100,42=3/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jun 5 18:29:37 2008, MaxMem=10737418240 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) --------- td1_01CIS --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0 2.2262 -1.8469 -0.23516 Co 0 2.07645 0.07415 -0.04284 N 0 1.87367 1.96547 -0.05173 N 0 2.24798 0.32538 -1.91811 C 0 2.08115 -2.52389 -1.43254 C 0 2.04019 -1.07983 2.62724 C 0 2.35647 -2.34508 2.13703 C 0 1.82817 -0.77555 4.09349 H 0 2.48421 -3.13974 2.86086 C 0 2.35478 -2.70402 0.79047 C 0 2.44179 -4.13095 0.30028 C 0 2.01817 -4.01112 -1.17352 H 0 0.98111 -4.33388 -1.2987 C 0 1.96444 -1.93546 -2.66006 C 0 2.00757 -0.52622 -2.86948 C 0 1.7792 0.18472 -4.1893 C 0 1.50703 1.63669 -3.72464 H 0 1.7839 2.38528 -4.4679 C 0 2.3661 1.70329 -2.4528 H 0 3.41117 1.82623 -2.76841 C 0 1.00132 3.75846 -1.30672 C 0 0.85254 4.04034 0.20945 H 0 -0.16225 4.31181 0.50614 C 0 1.25459 2.71158 0.81089 C 0 1.32224 1.05322 2.63122 C 0 1.00586 2.2908 2.15476 C 0 1.13095 0.59638 4.06292 H 0 1.24695 -1.55346 4.5905 N 0 1.82398 0.00835 1.87288 N 0 6.28498 -0.01824 -0.00602 C 0 4.76617 1.09728 1.09968 C 0 6.11665 0.94091 0.96983 C 0 5.06025 -0.40734 -0.42996 N 0 4.12011 0.25036 0.22336 H 0 4.8959 -1.14765 -1.19477 H 0 3.07496 3.24821 -1.1607 H 0 0.95856 -0.26337 -4.75191 C 0 2.12701 2.71334 -1.30797 H 0 0.06752 3.34109 -1.68904 H 0 1.24874 4.64937 -1.88542 H 0 1.53471 4.83174 0.54515 H 0 0.53661 2.99842 2.82548 H 0 1.54214 1.31191 4.77579 H 0 0.06217 0.5044 4.27783 H 0 2.79962 -0.72779 4.59678 H 0 1.80078 -4.79456 0.8815 H 0 3.47079 -4.49162 0.40752 H 0 1.79348 -2.57263 -3.51789 H 0 2.64358 -4.57936 -1.86315 H 0 2.6782 0.12475 -4.81535 H 0 7.16626 -0.37143 -0.34638 H 0 4.22075 1.75575 1.75342 H 0 6.94774 1.41078 1.46671 H 0 0.44911 1.75708 -3.48089 S 0 -0.18192 -0.10452 -0.41531 C 0 -0.92193 -1.21867 0.84185 H 0 -1.06031 -0.68287 1.78194 H 0 -0.28545 -2.08442 1.01018 C 0 -2.30874 -1.68898 0.34187 H 0 -2.60099 -1.07857 -0.51384 N 0 -3.36678 -1.56583 1.3416 H 0 -3.37709 -2.23861 2.09913 C 0 -2.24957 -3.12267 -0.22916 O 0 -1.18803 -3.70899 -0.36974 N 0 -3.41422 -3.72757 -0.63107 H 0 -3.23791 -4.6255 -1.05812 C 0 -4.80043 -3.32767 -0.51418 H 0 -5.40077 -4.09943 -1.00608 H 0 -5.12515 -3.28724 0.52976 C 0 -4.04679 -0.40113 1.66662 O 0 -4.77046 -0.3697 2.64376 C 0 -3.85032 0.78377 0.73217 H 0 -2.78876 1.05511 0.73276 H 0 -4.07146 0.45618 -0.28864 C 0 -4.7005 1.99198 1.12476 H 0 -5.75105 1.70335 1.20455 H 0 -4.3934 2.34624 2.10932 C 0 -4.57658 3.15487 0.12551 H 0 -5.1411 4.00279 0.52644 N 0 -5.0759 2.8935 -1.2389 H 0 -5.06083 1.90536 -1.47215 H 0 -6.02579 3.22216 -1.36134 C 0 -3.11931 3.66287 0.0298 O 0 -2.72833 3.94206 -1.21551 H 0 -3.51265 3.70957 -1.77304 O 0 -2.40454 3.80849 0.99184 C 0 -5.15162 -1.99713 -1.18603 H 0 -6.77293 -2.01231 -0.13704 O 0 -6.35055 -1.48509 -0.82775 O 0 -4.45378 -1.41715 -1.96861 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 59 14 14 12 12 12 12 1 12 AtmWgt= 14.0030740 58.9331978 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 2 7 2 2 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 42.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 4.6270000 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 12 12 12 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 12 12 12 12 1 14 14 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 NucSpn= 0 0 1 0 0 0 0 1 2 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 14 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 2 1 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 32 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 14 1 12 16 14 1 12 1 1 12 AtmWgt= 14.0030740 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 2 1 0 0 2 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 16 12 1 1 12 1 1 12 1 14 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 NucSpn= 0 0 1 1 0 1 1 0 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.4037610 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 12 16 1 16 12 1 16 16 AtmWgt= 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 1 0 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Leave Link 101 at Thu Jun 5 18:29:38 2008, MaxMem=10737418240 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Stoichiometry C32H41CoN9O6S(1+) 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 2.226202 -1.846905 -0.235156 2 27 0 2.076445 0.074146 -0.042844 3 7 0 1.873675 1.965475 -0.051729 4 7 0 2.247981 0.325379 -1.918110 5 6 0 2.081149 -2.523890 -1.432545 6 6 0 2.040193 -1.079832 2.627243 7 6 0 2.356472 -2.345083 2.137032 8 6 0 1.828172 -0.775553 4.093491 9 1 0 2.484213 -3.139742 2.860863 10 6 0 2.354782 -2.704023 0.790471 11 6 0 2.441791 -4.130953 0.300279 12 6 0 2.018168 -4.011122 -1.173520 13 1 0 0.981111 -4.333881 -1.298697 14 6 0 1.964440 -1.935460 -2.660062 15 6 0 2.007567 -0.526220 -2.869485 16 6 0 1.779205 0.184718 -4.189297 17 6 0 1.507029 1.636693 -3.724644 18 1 0 1.783902 2.385283 -4.467895 19 6 0 2.366099 1.703290 -2.452802 20 1 0 3.411168 1.826234 -2.768409 21 6 0 1.001319 3.758460 -1.306718 22 6 0 0.852536 4.040342 0.209450 23 1 0 -0.162247 4.311815 0.506136 24 6 0 1.254586 2.711583 0.810888 25 6 0 1.322237 1.053215 2.631216 26 6 0 1.005861 2.290796 2.154762 27 6 0 1.130950 0.596378 4.062918 28 1 0 1.246949 -1.553456 4.590499 29 7 0 1.823982 0.008348 1.872885 30 7 0 6.284975 -0.018244 -0.006018 31 6 0 4.766170 1.097278 1.099678 32 6 0 6.116652 0.940910 0.969831 33 6 0 5.060253 -0.407344 -0.429963 34 7 0 4.120108 0.250365 0.223364 35 1 0 4.895903 -1.147645 -1.194770 36 1 0 3.074958 3.248213 -1.160700 37 1 0 0.958559 -0.263369 -4.751914 38 6 0 2.127005 2.713344 -1.307970 39 1 0 0.067521 3.341092 -1.689043 40 1 0 1.248738 4.649370 -1.885421 41 1 0 1.534705 4.831740 0.545154 42 1 0 0.536610 2.998416 2.825483 43 1 0 1.542135 1.311913 4.775792 44 1 0 0.062167 0.504404 4.277830 45 1 0 2.799625 -0.727789 4.596782 46 1 0 1.800779 -4.794556 0.881495 47 1 0 3.470788 -4.491624 0.407522 48 1 0 1.793480 -2.572633 -3.517893 49 1 0 2.643579 -4.579362 -1.863154 50 1 0 2.678195 0.124752 -4.815350 51 1 0 7.166264 -0.371426 -0.346377 52 1 0 4.220752 1.755755 1.753423 53 1 0 6.947743 1.410781 1.466713 54 1 0 0.449110 1.757082 -3.480888 55 16 0 -0.181922 -0.104517 -0.415310 56 6 0 -0.921929 -1.218666 0.841849 57 1 0 -1.060307 -0.682868 1.781945 58 1 0 -0.285450 -2.084422 1.010180 59 6 0 -2.308741 -1.688981 0.341872 60 1 0 -2.600985 -1.078570 -0.513840 61 7 0 -3.366776 -1.565828 1.341596 62 1 0 -3.377090 -2.238611 2.099131 63 6 0 -2.249574 -3.122669 -0.229160 64 8 0 -1.188028 -3.708991 -0.369745 65 7 0 -3.414224 -3.727566 -0.631069 66 1 0 -3.237910 -4.625505 -1.058120 67 6 0 -4.800429 -3.327671 -0.514178 68 1 0 -5.400772 -4.099430 -1.006081 69 1 0 -5.125150 -3.287243 0.529755 70 6 0 -4.046789 -0.401133 1.666621 71 8 0 -4.770461 -0.369695 2.643764 72 6 0 -3.850320 0.783767 0.732172 73 1 0 -2.788764 1.055106 0.732759 74 1 0 -4.071457 0.456184 -0.288643 75 6 0 -4.700503 1.991977 1.124759 76 1 0 -5.751045 1.703351 1.204551 77 1 0 -4.393399 2.346238 2.109322 78 6 0 -4.576585 3.154870 0.125508 79 1 0 -5.141098 4.002790 0.526438 80 7 0 -5.075901 2.893502 -1.238895 81 1 0 -5.060826 1.905364 -1.472147 82 1 0 -6.025792 3.222162 -1.361343 83 6 0 -3.119315 3.662867 0.029796 84 8 0 -2.728330 3.942057 -1.215508 85 1 0 -3.512646 3.709572 -1.773041 86 8 0 -2.404542 3.808489 0.991841 87 6 0 -5.151623 -1.997134 -1.186031 88 1 0 -6.772930 -2.012310 -0.137041 89 8 0 -6.350546 -1.485091 -0.827754 90 8 0 -4.453777 -1.417147 -1.968610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869279 0.0518602 0.0449143 Leave Link 202 at Thu Jun 5 18:29:38 2008, MaxMem=10737418240 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 303 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 303 basis functions, 912 primitive gaussians, 304 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 8464.9873452039 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 90 NActive= 90 NUniq= 90 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T Leave Link 301 at Thu Jun 5 18:29:39 2008, MaxMem=10737418240 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 303 RedAO= T NBF= 303 NBsUse= 303 1.00D-06 NBFU= 303 Leave Link 302 at Thu Jun 5 18:29:40 2008, MaxMem=10737418240 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Thu Jun 5 18:29:41 2008, MaxMem=10737418240 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 18:29:41 2008, MaxMem=10737418240 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.65D-02 ExpMax= 1.56D+03 ExpMxC= 1.56D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -3910.34092787570 Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jun 5 18:29:48 2008, MaxMem=10737418240 cpu: 27.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 1089998536. IEnd= 344382 IEndB= 344382 NGot=********** MDV=9662535225 LenX=9662535225 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3891.93772422183 DIIS: error= 2.28D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3891.93772422183 IErMin= 1 ErrMin= 2.28D-01 ErrMax= 2.28D-01 EMaxC= 1.00D-01 BMatC= 5.22D+00 BMatP= 5.22D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.44D-02 MaxDP=2.05D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3896.77019760856 Delta-E= -4.832473386721 Rises=F Damp=T DIIS: error= 1.59D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3896.77019760856 IErMin= 2 ErrMin= 1.59D-01 ErrMax= 1.59D-01 EMaxC= 1.00D-01 BMatC= 2.62D+00 BMatP= 5.22D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.194D+01 0.294D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=8.73D-01 DE=-4.83D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3894.99204149597 Delta-E= 1.778156112587 Rises=F Damp=F DIIS: error= 1.06D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3896.77019760856 IErMin= 3 ErrMin= 1.06D-01 ErrMax= 1.06D-01 EMaxC= 1.00D-01 BMatC= 3.39D+00 BMatP= 2.62D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.444D+00 0.229D-01 0.533D+00 Coeff: 0.444D+00 0.229D-01 0.533D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.83D-03 MaxDP=6.25D-01 DE= 1.78D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3905.84126039377 Delta-E= -10.849218897800 Rises=F Damp=F DIIS: error= 1.72D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3905.84126039377 IErMin= 3 ErrMin= 1.06D-01 ErrMax= 1.72D-01 EMaxC= 1.00D-01 BMatC= 1.17D+00 BMatP= 2.62D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-Com: -0.266D+00 0.691D+00 0.139D+00 0.436D+00 Coeff-En: 0.106D+00 0.290D-02 0.000D+00 0.891D+00 Coeff: 0.106D+00 0.290D-02 0.000D+00 0.891D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.22D-03 MaxDP=5.09D-01 DE=-1.08D+01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3905.35068182680 Delta-E= 0.490578566973 Rises=F Damp=F DIIS: error= 3.00D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3905.84126039377 IErMin= 3 ErrMin= 1.06D-01 ErrMax= 3.00D-01 EMaxC= 1.00D-01 BMatC= 1.67D+00 BMatP= 1.17D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.570D+00 0.430D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.570D+00 0.430D+00 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=4.42D-03 MaxDP=4.79D-01 DE= 4.91D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3907.05341947855 Delta-E= -1.702737651749 Rises=F Damp=F DIIS: error= 2.82D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3907.05341947855 IErMin= 6 ErrMin= 2.82D-02 ErrMax= 2.82D-02 EMaxC= 1.00D-01 BMatC= 7.75D-02 BMatP= 1.17D+00 IDIUse=3 WtCom= 7.18D-01 WtEn= 2.82D-01 Coeff-Com: 0.312D+00-0.331D+00 0.811D-03 0.150D-01 0.159D-01 0.988D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.224D+00-0.238D+00 0.582D-03 0.108D-01 0.114D-01 0.991D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=6.26D-02 DE=-1.70D+00 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3907.18187449937 Delta-E= -0.128455020820 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3907.18187449937 IErMin= 7 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 7.75D-02 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.102D+00-0.119D+00-0.496D-03-0.973D-01-0.312D-01 0.105D+00 Coeff-Com: 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.889D-01-0.103D+00-0.430D-03-0.844D-01-0.271D-01 0.910D-01 Coeff: 0.104D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=6.89D-04 MaxDP=3.69D-02 DE=-1.28D-01 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3907.20826884902 Delta-E= -0.026394349650 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3907.20826884902 IErMin= 8 ErrMin= 3.25D-03 ErrMax= 3.25D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.19D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.25D-02 Coeff-Com: 0.248D-01-0.277D-01-0.194D-03-0.148D-01-0.913D-02-0.797D-01 Coeff-Com: 0.137D+00 0.969D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.240D-01-0.268D-01-0.188D-03-0.143D-01-0.883D-02-0.771D-01 Coeff: 0.133D+00 0.970D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=1.30D-02 DE=-2.64D-02 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3907.21178943557 Delta-E= -0.003520586553 Rises=F Damp=F DIIS: error= 7.78D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3907.21178943557 IErMin= 9 ErrMin= 7.78D-04 ErrMax= 7.78D-04 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 Coeff-Com: 0.586D-02-0.698D-02 0.417D-03 0.122D-01 0.241D-02-0.733D-02 Coeff-Com: -0.146D+00 0.152D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.582D-02-0.692D-02 0.414D-03 0.121D-01 0.239D-02-0.728D-02 Coeff: -0.145D+00 0.150D-01 0.112D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=4.83D-03 DE=-3.52D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3907.21227315126 Delta-E= -0.000483715687 Rises=F Damp=F DIIS: error= 5.98D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3907.21227315126 IErMin=10 ErrMin= 5.98D-04 ErrMax= 5.98D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 Coeff-Com: -0.282D-03-0.107D-03 0.271D-03 0.275D-02 0.135D-02 0.820D-02 Coeff-Com: -0.105D-01-0.827D-01 0.183D-02 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.281D-03-0.106D-03 0.270D-03 0.273D-02 0.134D-02 0.815D-02 Coeff: -0.104D-01-0.822D-01 0.182D-02 0.108D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=3.03D-03 DE=-4.84D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3907.21237089312 Delta-E= -0.000097741869 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3907.21237089312 IErMin=11 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: -0.245D-02 0.288D-02 0.284D-04-0.232D-02-0.528D-03 0.247D-03 Coeff-Com: 0.302D-01 0.149D-01-0.247D+00-0.246D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-02 0.286D-02 0.283D-04-0.231D-02-0.525D-03 0.246D-03 Coeff: 0.301D-01 0.148D-01-0.246D+00-0.244D+00 0.145D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=3.65D-03 DE=-9.77D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3907.21243798669 Delta-E= -0.000067093564 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3907.21243798669 IErMin=12 ErrMin= 3.34D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 1.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: -0.712D-03 0.109D-02-0.118D-03-0.155D-02-0.716D-03-0.188D-02 Coeff-Com: 0.370D-03 0.294D-01 0.362D-01-0.512D+00-0.136D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.709D-03 0.108D-02-0.117D-03-0.154D-02-0.714D-03-0.187D-02 Coeff: 0.369D-03 0.293D-01 0.361D-01-0.510D+00-0.136D+00 0.158D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=4.08D-03 DE=-6.71D-05 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3907.21247950421 Delta-E= -0.000041517516 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3907.21247950421 IErMin=13 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 5.51D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.832D-03-0.839D-03-0.562D-04 0.717D-03 0.238D-03 0.408D-03 Coeff-Com: -0.723D-02-0.174D-01 0.637D-01 0.272D+00-0.477D+00-0.506D+00 Coeff-Com: 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.831D-03-0.837D-03-0.561D-04 0.716D-03 0.238D-03 0.407D-03 Coeff: -0.721D-02-0.173D-01 0.636D-01 0.272D+00-0.476D+00-0.505D+00 Coeff: 0.167D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.69D-03 DE=-4.15D-05 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3907.21249283732 Delta-E= -0.000013333118 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3907.21249283732 IErMin=14 ErrMin= 7.06D-05 ErrMax= 7.06D-05 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.534D-03-0.366D-04 0.411D-03 0.293D-03-0.565D-03 Coeff-Com: 0.339D-03-0.373D-02-0.177D-01 0.799D-01 0.434D-01-0.266D+00 Coeff-Com: -0.215D+00 0.138D+01 Coeff: 0.423D-03-0.534D-03-0.366D-04 0.411D-03 0.293D-03-0.565D-03 Coeff: 0.339D-03-0.373D-02-0.177D-01 0.799D-01 0.434D-01-0.266D+00 Coeff: -0.215D+00 0.138D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.33D-03 DE=-1.33D-05 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3907.21249551432 Delta-E= -0.000002677001 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3907.21249551432 IErMin=15 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-04-0.127D-03-0.117D-05-0.247D-04 0.372D-04-0.224D-03 Coeff-Com: 0.265D-03 0.428D-02-0.264D-02-0.645D-01 0.490D-01 0.181D+00 Coeff-Com: -0.308D+00-0.143D+00 0.128D+01 Coeff: 0.801D-04-0.127D-03-0.117D-05-0.247D-04 0.372D-04-0.224D-03 Coeff: 0.265D-03 0.428D-02-0.264D-02-0.645D-01 0.490D-01 0.181D+00 Coeff: -0.308D+00-0.143D+00 0.128D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=3.35D-04 DE=-2.68D-06 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3907.21249584950 Delta-E= -0.000000335171 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3907.21249584950 IErMin=16 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04 0.379D-04 0.123D-04-0.361D-04-0.212D-04 0.776D-04 Coeff-Com: -0.159D-03 0.527D-03 0.357D-02-0.130D-01-0.987D-02 0.456D-01 Coeff-Com: 0.909D-02-0.150D+00-0.107D-01 0.113D+01 Coeff: -0.339D-04 0.379D-04 0.123D-04-0.361D-04-0.212D-04 0.776D-04 Coeff: -0.159D-03 0.527D-03 0.357D-02-0.130D-01-0.987D-02 0.456D-01 Coeff: 0.909D-02-0.150D+00-0.107D-01 0.113D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=9.05D-05 DE=-3.35D-07 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3907.21249588917 Delta-E= -0.000000039674 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3907.21249588917 IErMin=17 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 7.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-04 0.308D-04 0.346D-05-0.190D-05-0.125D-04 0.116D-03 Coeff-Com: -0.981D-04-0.107D-02 0.147D-02 0.132D-01-0.112D-01-0.353D-01 Coeff-Com: 0.519D-01 0.449D-01-0.245D+00 0.694D-01 0.111D+01 Coeff: -0.252D-04 0.308D-04 0.346D-05-0.190D-05-0.125D-04 0.116D-03 Coeff: -0.981D-04-0.107D-02 0.147D-02 0.132D-01-0.112D-01-0.353D-01 Coeff: 0.519D-01 0.449D-01-0.245D+00 0.694D-01 0.111D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.83D-07 MaxDP=3.69D-05 DE=-3.97D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3907.21249590222 Delta-E= -0.000000013053 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3907.21249590222 IErMin=18 ErrMin= 2.78D-06 ErrMax= 2.78D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-05 0.348D-05-0.195D-05 0.839D-05 0.134D-05-0.256D-04 Coeff-Com: 0.297D-04 0.131D-03-0.899D-03-0.191D-02 0.620D-02 0.313D-02 Coeff-Com: -0.224D-01 0.150D-01 0.953D-01-0.266D+00-0.450D+00 0.162D+01 Coeff: -0.247D-05 0.348D-05-0.195D-05 0.839D-05 0.134D-05-0.256D-04 Coeff: 0.297D-04 0.131D-03-0.899D-03-0.191D-02 0.620D-02 0.313D-02 Coeff: -0.224D-01 0.150D-01 0.953D-01-0.266D+00-0.450D+00 0.162D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=3.25D-05 DE=-1.31D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3907.21249590906 Delta-E= -0.000000006839 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3907.21249590906 IErMin=19 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-05-0.947D-05-0.125D-05-0.101D-06 0.329D-05-0.295D-04 Coeff-Com: 0.283D-04 0.266D-03-0.414D-03-0.355D-02 0.253D-02 0.972D-02 Coeff-Com: -0.106D-01-0.177D-01 0.559D-01 0.137D-01-0.251D+00-0.140D+00 Coeff-Com: 0.134D+01 Coeff: 0.777D-05-0.947D-05-0.125D-05-0.101D-06 0.329D-05-0.295D-04 Coeff: 0.283D-04 0.266D-03-0.414D-03-0.355D-02 0.253D-02 0.972D-02 Coeff: -0.106D-01-0.177D-01 0.559D-01 0.137D-01-0.251D+00-0.140D+00 Coeff: 0.134D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=2.30D-05 DE=-6.84D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3907.21249591148 Delta-E= -0.000000002419 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591148 IErMin=20 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-05-0.372D-05 0.473D-06-0.121D-05 0.927D-06 0.657D-05 Coeff-Com: -0.457D-05-0.129D-03 0.223D-03 0.234D-02-0.257D-02-0.591D-02 Coeff-Com: 0.118D-01 0.428D-02-0.533D-01 0.460D-01 0.251D+00-0.390D+00 Coeff-Com: -0.622D+00 0.176D+01 Coeff: 0.313D-05-0.372D-05 0.473D-06-0.121D-05 0.927D-06 0.657D-05 Coeff: -0.457D-05-0.129D-03 0.223D-03 0.234D-02-0.257D-02-0.591D-02 Coeff: 0.118D-01 0.428D-02-0.533D-01 0.460D-01 0.251D+00-0.390D+00 Coeff: -0.622D+00 0.176D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.27D-05 DE=-2.42D-09 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -3907.21249591332 Delta-E= -0.000000001837 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591332 IErMin=20 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-06 0.470D-06 0.159D-05-0.832D-06 0.456D-05-0.145D-04 Coeff-Com: -0.349D-04 0.875D-04 0.525D-03-0.117D-03-0.178D-02-0.612D-03 Coeff-Com: 0.666D-02 0.293D-02-0.316D-01-0.938D-03 0.232D+00-0.312D+00 Coeff-Com: -0.680D+00 0.179D+01 Coeff: -0.178D-06 0.470D-06 0.159D-05-0.832D-06 0.456D-05-0.145D-04 Coeff: -0.349D-04 0.875D-04 0.525D-03-0.117D-03-0.178D-02-0.612D-03 Coeff: 0.666D-02 0.293D-02-0.316D-01-0.938D-03 0.232D+00-0.312D+00 Coeff: -0.680D+00 0.179D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=2.46D-05 DE=-1.84D-09 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: E= -3907.21249591481 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591481 IErMin=20 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-06 0.111D-05-0.188D-05-0.122D-05 0.245D-05 0.144D-03 Coeff-Com: -0.187D-03-0.251D-02 0.252D-02 0.661D-02-0.115D-01-0.697D-02 Coeff-Com: 0.506D-01-0.312D-01-0.255D+00 0.271D+00 0.762D+00-0.147D+01 Coeff-Com: -0.771D+00 0.245D+01 Coeff: -0.550D-06 0.111D-05-0.188D-05-0.122D-05 0.245D-05 0.144D-03 Coeff: -0.187D-03-0.251D-02 0.252D-02 0.661D-02-0.115D-01-0.697D-02 Coeff: 0.506D-01-0.312D-01-0.255D+00 0.271D+00 0.762D+00-0.147D+01 Coeff: -0.771D+00 0.245D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=4.64D-05 DE=-1.49D-09 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: E= -3907.21249591696 Delta-E= -0.000000002154 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591696 IErMin=20 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-06 0.320D-07 0.532D-05 0.298D-05-0.588D-04 0.335D-04 Coeff-Com: 0.674D-03-0.107D-02-0.140D-02 0.494D-02-0.757D-03-0.242D-01 Coeff-Com: 0.434D-01 0.101D+00-0.306D+00-0.158D-01 0.106D+01-0.124D+01 Coeff-Com: -0.861D+00 0.223D+01 Coeff: -0.425D-06 0.320D-07 0.532D-05 0.298D-05-0.588D-04 0.335D-04 Coeff: 0.674D-03-0.107D-02-0.140D-02 0.494D-02-0.757D-03-0.242D-01 Coeff: 0.434D-01 0.101D+00-0.306D+00-0.158D-01 0.106D+01-0.124D+01 Coeff: -0.861D+00 0.223D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=5.67D-05 DE=-2.15D-09 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 1: E= -3907.21249591871 Delta-E= -0.000000001752 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591871 IErMin=20 ErrMin= 7.66D-07 ErrMax= 7.66D-07 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-05 0.722D-06 0.731D-05-0.474D-04 0.708D-04 0.770D-03 Coeff-Com: -0.819D-03-0.189D-02 0.357D-02 0.144D-02-0.167D-01 0.112D-01 Coeff-Com: 0.864D-01-0.634D-01-0.280D+00 0.412D+00 0.514D+00-0.951D+00 Coeff-Com: -0.275D+00 0.156D+01 Coeff: -0.190D-05 0.722D-06 0.731D-05-0.474D-04 0.708D-04 0.770D-03 Coeff: -0.819D-03-0.189D-02 0.357D-02 0.144D-02-0.167D-01 0.112D-01 Coeff: 0.864D-01-0.634D-01-0.280D+00 0.412D+00 0.514D+00-0.951D+00 Coeff: -0.275D+00 0.156D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.14D-05 DE=-1.75D-09 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 1: E= -3907.21249591930 Delta-E= -0.000000000588 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591930 IErMin=20 ErrMin= 5.00D-07 ErrMax= 5.00D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 3.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-05 0.666D-05 0.986D-04-0.152D-03-0.141D-02 0.181D-02 Coeff-Com: 0.313D-02-0.764D-02-0.870D-03 0.372D-01-0.499D-01-0.169D+00 Coeff-Com: 0.347D+00 0.226D+00-0.139D+01 0.915D+00 0.147D+01-0.196D+01 Coeff-Com: -0.956D+00 0.253D+01 Coeff: -0.772D-05 0.666D-05 0.986D-04-0.152D-03-0.141D-02 0.181D-02 Coeff: 0.313D-02-0.764D-02-0.870D-03 0.372D-01-0.499D-01-0.169D+00 Coeff: 0.347D+00 0.226D+00-0.139D+01 0.915D+00 0.147D+01-0.196D+01 Coeff: -0.956D+00 0.253D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.46D-05 DE=-5.88D-10 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 1: E= -3907.21249591972 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591972 IErMin=20 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 4.54D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-05 0.227D-04-0.636D-04-0.271D-03 0.377D-03 0.594D-03 Coeff-Com: -0.114D-02-0.651D-03 0.512D-02-0.406D-02-0.246D-01 0.985D-02 Coeff-Com: 0.107D+00-0.848D-01-0.251D+00 0.307D+00 0.149D+00-0.550D+00 Coeff-Com: -0.197D+00 0.153D+01 Coeff: 0.413D-05 0.227D-04-0.636D-04-0.271D-03 0.377D-03 0.594D-03 Coeff: -0.114D-02-0.651D-03 0.512D-02-0.406D-02-0.246D-01 0.985D-02 Coeff: 0.107D+00-0.848D-01-0.251D+00 0.307D+00 0.149D+00-0.550D+00 Coeff: -0.197D+00 0.153D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.93D-05 DE=-4.18D-10 OVMax= 0.00D+00 Cycle 27 Pass 1 IDiag 1: E= -3907.21249591981 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591981 IErMin=20 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 4.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-05 0.412D-05 0.173D-03-0.195D-03-0.449D-03 0.102D-02 Coeff-Com: 0.169D-03-0.541D-02 0.786D-02 0.278D-01-0.633D-01-0.310D-01 Coeff-Com: 0.264D+00-0.215D+00-0.254D+00 0.395D+00 0.182D+00-0.563D+00 Coeff-Com: 0.113D+00 0.114D+01 Coeff: -0.524D-05 0.412D-05 0.173D-03-0.195D-03-0.449D-03 0.102D-02 Coeff: 0.169D-03-0.541D-02 0.786D-02 0.278D-01-0.633D-01-0.310D-01 Coeff: 0.264D+00-0.215D+00-0.254D+00 0.395D+00 0.182D+00-0.563D+00 Coeff: 0.113D+00 0.114D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=4.33D-06 DE=-9.46D-11 OVMax= 0.00D+00 Cycle 28 Pass 1 IDiag 1: E= -3907.21249591984 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3907.21249591984 IErMin=20 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 7.45D-14 BMatP= 6.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-05 0.835D-05 0.179D-05-0.239D-04 0.145D-04 0.367D-04 Coeff-Com: -0.116D-03-0.196D-03 0.136D-02 0.158D-02-0.103D-01-0.310D-02 Coeff-Com: 0.294D-01-0.797D-02-0.362D-01 0.448D-01 0.481D-01-0.164D+00 Coeff-Com: -0.840D-01 0.118D+01 Coeff: -0.142D-05 0.835D-05 0.179D-05-0.239D-04 0.145D-04 0.367D-04 Coeff: -0.116D-03-0.196D-03 0.136D-02 0.158D-02-0.103D-01-0.310D-02 Coeff: 0.294D-01-0.797D-02-0.362D-01 0.448D-01 0.481D-01-0.164D+00 Coeff: -0.840D-01 0.118D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=5.35D-07 DE=-2.36D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -3907.21249592 A.U. after 28 cycles Convg = 0.5016D-08 -V/T = 2.0079 S**2 = 0.0000 KE= 3.876646670960D+03 PE=-2.611418461996D+04 EE= 9.865338107876D+03 Leave Link 502 at Thu Jun 5 18:32:26 2008, MaxMem=10737418240 cpu: 385.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) ExpMin= 9.65D-02 ExpMax= 1.56D+03 ExpMxC= 1.56D+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 Largest valence mixing into a core orbital is 8.54D-04 Largest core mixing into a valence orbital is 8.47D-04 Range of M.O.s used for correlation: 62 303 NBasis= 303 NAE= 193 NBE= 193 NFC= 61 NFV= 0 NROrb= 242 NOA= 132 NOB= 132 NVA= 110 NVB= 110 Leave Link 801 at Thu Jun 5 18:32:28 2008, MaxMem=10737418240 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l804.exe) Closed-shell transformation, MDV= 10737418240 ITran=3 ISComp=1. Compute canonical integrals, LenV= 8587887556. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DTSort: JobTyp= 0 ITran= 3. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1110668977D+00 E2= -0.2499247325D+00 alpha-beta T2 = 0.9180630613D+00 E2= -0.2090158062D+01 beta-beta T2 = 0.1110668977D+00 E2= -0.2499247325D+00 ANorm= 0.1462941167D+01 E2= -0.2590007527D+01 EUMP2= -0.39098025034469D+04 Leave Link 804 at Thu Jun 5 18:54:54 2008, MaxMem=10737418240 cpu: 3783.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state MDV=********** DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Petite list used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. 400 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 800 roots to seek: 400 dimension of matrix: 29040 Iteration 1 Dimension 400 NMult 400 New state 6 was old state 222 New state 7 was old state 245 New state 8 was old state 7 New state 9 was old state 272 New state 10 was old state 212 New state 11 was old state 12 New state 12 was old state 8 New state 13 was old state 6 New state 14 was old state 15 New state 15 was old state 9 New state 16 was old state 22 New state 17 was old state 13 New state 18 was old state 34 New state 19 was old state 10 New state 20 was old state 10 New state 21 was old state 61 New state 22 was old state 19 New state 23 was old state 37 New state 24 was old state 38 New state 25 was old state 11 New state 26 was old state 11 New state 27 was old state 30 New state 28 was old state 18 New state 29 was old state 30 New state 30 was old state 38 New state 31 was old state 38 New state 32 was old state 70 New state 33 was old state 32 New state 34 was old state 77 New state 35 was old state 16 New state 36 was old state 27 New state 37 was old state 25 New state 38 was old state 19 New state 39 was old state 41 New state 40 was old state 74 New state 41 was old state 31 New state 42 was old state 43 New state 43 was old state 42 New state 44 was old state 47 New state 45 was old state 21 New state 46 was old state 103 New state 47 was old state 18 New state 48 was old state 104 New state 49 was old state 54 New state 50 was old state 24 New state 51 was old state 57 New state 52 was old state 67 New state 53 was old state 23 New state 54 was old state 23 New state 55 was old state 45 New state 56 was old state 49 New state 57 was old state 36 New state 58 was old state 65 New state 59 was old state 29 New state 60 was old state 196 New state 61 was old state 116 New state 62 was old state 116 New state 64 was old state 56 New state 65 was old state 26 New state 66 was old state 33 New state 67 was old state 33 New state 68 was old state 28 New state 69 was old state 60 New state 70 was old state 93 New state 71 was old state 146 New state 72 was old state 82 New state 73 was old state 53 New state 74 was old state 57 New state 75 was old state 83 New state 76 was old state 62 New state 77 was old state 39 New state 78 was old state 125 New state 79 was old state 122 New state 80 was old state 134 New state 81 was old state 40 New state 82 was old state 78 New state 83 was old state 127 New state 84 was old state 117 New state 85 was old state 71 New state 86 was old state 79 New state 87 was old state 133 New state 88 was old state 72 New state 89 was old state 44 New state 90 was old state 76 New state 91 was old state 86 New state 92 was old state 90 New state 93 was old state 86 New state 94 was old state 149 New state 95 was old state 108 New state 96 was old state 129 New state 97 was old state 123 New state 98 was old state 48 New state 99 was old state 51 New state 100 was old state 98 Excitation Energies [eV] at current iteration: Root 1 : 3.384950879254705 Root 2 : 3.595287943966491 Root 3 : 4.658780554002809 Root 4 : 5.264599097836611 Root 5 : 5.357987077582322 Root 6 : 6.079906969025711 Root 7 : 6.157497211041258 Root 8 : 6.265540212592845 Root 9 : 6.288392158404543 Root 10 : 6.372414948610027 Root 11 : 6.780442327021841 Root 12 : 7.001090157774449 Root 13 : 7.323926322327242 Root 14 : 7.402290191421383 Root 15 : 7.489995487325567 Root 16 : 7.595325116644736 Root 17 : 7.712223571115792 Root 18 : 7.860530270244768 Root 19 : 8.137503855522155 Root 20 : 8.159253991242126 Root 21 : 8.238530533143408 Root 22 : 8.279130699142236 Root 23 : 8.352598791940894 Root 24 : 8.571775898980150 Root 25 : 8.682947562999972 Root 26 : 8.711273150813600 Root 27 : 8.790799689259813 Root 28 : 8.862598532885388 Root 29 : 8.933825268094303 Root 30 : 9.023878809084723 Root 31 : 9.031386489699884 Root 32 : 9.134174383628798 Root 33 : 9.230556676503591 Root 34 : 9.261571637095329 Root 35 : 9.312722170181427 Root 36 : 9.330330084949733 Root 37 : 9.358631251258513 Root 38 : 9.378940064728814 Root 39 : 9.507592415074951 Root 40 : 9.556692763545964 Root 41 : 9.573076572214852 Root 42 : 9.633170460178807 Root 43 : 9.798861184516605 Root 44 : 9.866311906233703 Root 45 : 9.886394552508071 Root 46 : 9.916327013617659 Root 47 : 9.943703836633416 Root 48 : 9.961182246625874 Root 49 : 9.981285081735424 Root 50 : 10.100797721434601 Root 51 : 10.175364515395509 Root 52 : 10.269193627719559 Root 53 : 10.300983394921778 Root 54 : 10.310179258928066 Root 55 : 10.330595897809351 Root 56 : 10.340409779329933 Root 57 : 10.364584547378263 Root 58 : 10.423203783776655 Root 59 : 10.487139154137504 Root 60 : 10.546028553372913 Root 61 : 10.571083722236589 Root 62 : 10.597555049826894 Root 63 : 10.607332601722970 Root 64 : 10.626250470062683 Root 65 : 10.645704520459912 Root 66 : 10.697842676420340 Root 67 : 10.705859449746066 Root 68 : 10.770605030890337 Root 69 : 10.773887816854014 Root 70 : 10.810191103298095 Root 71 : 10.819378194354174 Root 72 : 10.833886959975970 Root 73 : 10.904781063019234 Root 74 : 10.925494194579704 Root 75 : 10.974503545362868 Root 76 : 10.984442400948803 Root 77 : 11.014726272779315 Root 78 : 11.056342919232302 Root 79 : 11.070014192626411 Root 80 : 11.102343782134810 Root 81 : 11.174517742034224 Root 82 : 11.178028443679352 Root 83 : 11.212128525295157 Root 84 : 11.260891340896483 Root 85 : 11.288340090532881 Root 86 : 11.298223796037654 Root 87 : 11.375605973344635 Root 88 : 11.402136155629650 Root 89 : 11.414906543532622 Root 90 : 11.480802357605477 Root 91 : 11.491952633484956 Root 92 : 11.522363655096884 Root 93 : 11.593194623326525 Root 94 : 11.612034141541773 Root 95 : 11.659250494449665 Root 96 : 11.713099278987288 Root 97 : 11.771269511149059 Root 98 : 11.784967788653464 Root 99 : 11.808028691193002 Root 100 : 11.833583099752362 Root 101 : 11.841540273042197 Root 102 : 11.867296989708597 Root 103 : 11.882359367135377 Root 104 : 11.899527642816832 Root 105 : 11.901413595326668 Root 106 : 11.909671949531196 Root 107 : 11.985369542444751 Root 108 : 12.030211137378160 Root 109 : 12.040312325577089 Root 110 : 12.078935655350342 Root 111 : 12.114024860156469 Root 112 : 12.126222739436649 Root 113 : 12.173990304621588 Root 114 : 12.190293299329106 Root 115 : 12.215848997368422 Root 116 : 12.270186000140241 Root 117 : 12.306124568199188 Root 118 : 12.323047486475346 Root 119 : 12.328490057209677 Root 120 : 12.367981020771072 Root 121 : 12.411761974577519 Root 122 : 12.425220994449131 Root 123 : 12.457047775257957 Root 124 : 12.482867775330723 Root 125 : 12.553680153151296 Root 126 : 12.566150835786500 Root 127 : 12.575199656135217 Root 128 : 12.632280601573779 Root 129 : 12.656049929694591 Root 130 : 12.708365340824717 Root 131 : 12.735155883533942 Root 132 : 12.768016356040299 Root 133 : 12.779854923626296 Root 134 : 12.824577865641963 Root 135 : 12.875020331110676 Root 136 : 12.879905466612225 Root 137 : 12.890883398312933 Root 138 : 12.921609930920775 Root 139 : 12.943719021990725 Root 140 : 12.961862617201801 Root 141 : 12.983110497885940 Root 142 : 12.987182386344246 Root 143 : 13.018774774785442 Root 144 : 13.049130050659166 Root 145 : 13.063783979337543 Root 146 : 13.088626302776959 Root 147 : 13.102143957141999 Root 148 : 13.147911612855397 Root 149 : 13.168934115576912 Root 150 : 13.208061955561691 Root 151 : 13.282870960539585 Root 152 : 13.339322032176520 Root 153 : 13.367625860348902 Root 154 : 13.391213845673104 Root 155 : 13.397502618483118 Root 156 : 13.402118516543675 Root 157 : 13.435304150679302 Root 158 : 13.440337771499038 Root 159 : 13.469774213732434 Root 160 : 13.488280642033237 Root 161 : 13.522925063583491 Root 162 : 13.535979284856285 Root 163 : 13.538651172231861 Root 164 : 13.586095417319655 Root 165 : 13.594987514874227 Root 166 : 13.601556722709937 Root 167 : 13.612298057837224 Root 168 : 13.627163508838388 Root 169 : 13.640143756108550 Root 170 : 13.659853097181655 Root 171 : 13.662010130256375 Root 172 : 13.678738157021519 Root 173 : 13.688870457943041 Root 174 : 13.707806730648173 Root 175 : 13.717661859306940 Root 176 : 13.727087953550772 Root 177 : 13.740832481061851 Root 178 : 13.747444122722223 Root 179 : 13.786358136963884 Root 180 : 13.801854679869706 Root 181 : 13.804332663264658 Root 182 : 13.817052176331785 Root 183 : 13.829353775332768 Root 184 : 13.847576144352583 Root 185 : 13.873436812748954 Root 186 : 13.880082809014874 Root 187 : 13.887501013576138 Root 188 : 13.936945865242629 Root 189 : 13.955774762646653 Root 190 : 13.984170744520487 Root 191 : 13.989833882079765 Root 192 : 14.009633036171310 Root 193 : 14.015350629924141 Root 194 : 14.022697987368858 Root 195 : 14.050870197506026 Root 196 : 14.058875486097872 Root 197 : 14.087959893043674 Root 198 : 14.092429181777852 Root 199 : 14.099918957730953 Root 200 : 14.107263139815185 Root 201 : 14.112171941289182 Root 202 : 14.131411196167441 Root 203 : 14.155574783727259 Root 204 : 14.181757743306704 Root 205 : 14.204799043273626 Root 206 : 14.222402155471340 Root 207 : 14.245736845074173 Root 208 : 14.265928989805975 Root 209 : 14.274966008444558 Root 210 : 14.298576857195263 Root 211 : 14.316785997490511 Root 212 : 14.345001181856947 Root 213 : 14.368908284193008 Root 214 : 14.370037673599093 Root 215 : 14.386283445449854 Root 216 : 14.397435487961641 Root 217 : 14.418382200614538 Root 218 : 14.429793712134211 Root 219 : 14.457259878106461 Root 220 : 14.459046520037077 Root 221 : 14.470275471252792 Root 222 : 14.505826530108465 Root 223 : 14.512944947081586 Root 224 : 14.515834764825744 Root 225 : 14.529875638226097 Root 226 : 14.574051011743400 Root 227 : 14.589056107578703 Root 228 : 14.646149649858446 Root 229 : 14.659497782248229 Root 230 : 14.666212972940732 Root 231 : 14.668591416759066 Root 232 : 14.684057858256876 Root 233 : 14.691998270363399 Root 234 : 14.711186268599093 Root 235 : 14.718680718008089 Root 236 : 14.730373493124034 Root 237 : 14.753099766632172 Root 238 : 14.760392050748683 Root 239 : 14.770307028997454 Root 240 : 14.796216163922152 Root 241 : 14.816547359718244 Root 242 : 14.837009956644460 Root 243 : 14.841558393388807 Root 244 : 14.847834560208383 Root 245 : 14.859355572732641 Root 246 : 14.885001608714880 Root 247 : 14.887855871402449 Root 248 : 14.913436328942179 Root 249 : 14.922780365634077 Root 250 : 14.948076848443659 Root 251 : 14.950794825985289 Root 252 : 14.956344509918617 Root 253 : 14.996750741447432 Root 254 : 15.001679542975198 Root 255 : 15.020405803711204 Root 256 : 15.059090807384983 Root 257 : 15.078605750864851 Root 258 : 15.086455134460873 Root 259 : 15.095606915340136 Root 260 : 15.105087583377275 Root 261 : 15.109102702866005 Root 262 : 15.120428730777631 Root 263 : 15.134322297898219 Root 264 : 15.161811684846985 Root 265 : 15.215843157078670 Root 266 : 15.228591888773060 Root 267 : 15.265059708311147 Root 268 : 15.278294096339888 Root 269 : 15.293113517646983 Root 270 : 15.299613721154273 Root 271 : 15.334085078761673 Root 272 : 15.347309221845657 Root 273 : 15.359664033924497 Root 274 : 15.374117583597178 Root 275 : 15.388921328043894 Root 276 : 15.414828593760818 Root 277 : 15.423091314160551 Root 278 : 15.426616507136076 Root 279 : 15.441144397492771 Root 280 : 15.450520074748667 Root 281 : 15.463568480703719 Root 282 : 15.469569716790572 Root 283 : 15.473477846924551 Root 284 : 15.479367341009475 Root 285 : 15.482991153109559 Root 286 : 15.492304100990662 Root 287 : 15.505045222683526 Root 288 : 15.540000033015245 Root 289 : 15.545835968402315 Root 290 : 15.552080226898227 Root 291 : 15.555113732359798 Root 292 : 15.570259397633590 Root 293 : 15.574090024177831 Root 294 : 15.582551615489418 Root 295 : 15.655959168269051 Root 296 : 15.663975891424174 Root 297 : 15.683675998831966 Root 298 : 15.702660626025084 Root 299 : 15.707911395672641 Root 300 : 15.717982366140248 Root 301 : 15.735796218352835 Root 302 : 15.738383835471060 Root 303 : 15.753180530834470 Root 304 : 15.765801364553528 Root 305 : 15.770068746976653 Root 306 : 15.772297102782320 Root 307 : 15.799731904048404 Root 308 : 15.852037148273084 Root 309 : 15.872908679770564 Root 310 : 15.890728420487346 Root 311 : 15.897068848830394 Root 312 : 15.905585102635262 Root 313 : 15.915838130434873 Root 314 : 15.917669376733043 Root 315 : 15.939942517981812 Root 316 : 15.959465556683325 Root 317 : 15.988677425055990 Root 318 : 15.990831433888951 Root 319 : 16.023430889499600 Root 320 : 16.030343296186714 Root 321 : 16.041387406694028 Root 322 : 16.082018900679348 Root 323 : 16.100994976365776 Root 324 : 16.108857104950680 Root 325 : 16.125436151313053 Root 326 : 16.126728818341384 Root 327 : 16.135180289076452 Root 328 : 16.139611392053890 Root 329 : 16.164613439111747 Root 330 : 16.170107637524968 Root 331 : 16.213177327868170 Root 332 : 16.218392311411463 Root 333 : 16.221856760002417 Root 334 : 16.229127395064562 Root 335 : 16.253599986516214 Root 336 : 16.264923811639395 Root 337 : 16.293076347449837 Root 338 : 16.302458132013488 Root 339 : 16.314620769356015 Root 340 : 16.322609589545035 Root 341 : 16.352642566590667 Root 342 : 16.353659577511454 Root 343 : 16.360687030082385 Root 344 : 16.376770714734565 Root 345 : 16.430039240497990 Root 346 : 16.436623912178238 Root 347 : 16.445289401519613 Root 348 : 16.465607777394641 Root 349 : 16.470795480109416 Root 350 : 16.472878500370456 Root 351 : 16.491188670776825 Root 352 : 16.512220560204071 Root 353 : 16.519136322988071 Root 354 : 16.520463305984546 Root 355 : 16.560177003171319 Root 356 : 16.580037294114280 Root 357 : 16.620943891180971 Root 358 : 16.635221418904791 Root 359 : 16.674258876996337 Root 360 : 16.683262598702527 Root 361 : 16.703508444792789 Root 362 : 16.729195627361708 Root 363 : 16.731564119739282 Root 364 : 16.775568685745608 Root 365 : 16.783116407128379 Root 366 : 16.809603257093752 Root 367 : 16.854385453338146 Root 368 : 16.860032461087979 Root 369 : 16.900246248339112 Root 370 : 16.929760349324518 Root 371 : 16.949646487935496 Root 372 : 16.993842444775304 Root 373 : 17.029934033523396 Root 374 : 17.041149344115638 Root 375 : 17.068787939539948 Root 376 : 17.076206068986536 Root 377 : 17.088814944677399 Root 378 : 17.180403100437907 Root 379 : 17.186402846811092 Root 380 : 17.216296804833533 Root 381 : 17.263731168365375 Root 382 : 17.305615409730770 Root 383 : 17.313241800454360 Root 384 : 17.330571381709120 Root 385 : 17.335711743857228 Root 386 : 17.353259833513068 Root 387 : 17.395889760649268 Root 388 : 17.425973422270115 Root 389 : 17.444835050051875 Root 390 : 17.456458492128696 Root 391 : 17.505543300214150 Root 392 : 17.547986500010438 Root 393 : 17.580049942888920 Root 394 : 17.629202584554140 Root 395 : 17.680498713424967 Root 396 : 17.695068222517694 Root 397 : 17.745720780586751 Root 398 : 17.825476449378304 Root 399 : 17.852192851940188 Root 400 : 17.933660203332597 Iteration 2 Dimension 800 NMult 800 No map to state 1 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.691372802215368 New state 3 was old state 2 Root 3 not converged, maximum delta is 0.540993694731877 No map to state 4 New state 5 was old state 18 Root 5 not converged, maximum delta is 0.636053548879978 New state 6 was old state 3 Root 6 not converged, maximum delta is 0.695677300867541 New state 7 was old state 4 Root 7 not converged, maximum delta is 0.675882323595463 New state 8 was old state 5 Root 8 not converged, maximum delta is 0.685413712862435 New state 9 was old state 6 Root 9 not converged, maximum delta is 0.509297608244968 New state 10 was old state 7 Root 10 not converged, maximum delta is 0.555143335831112 New state 11 was old state 9 Root 11 not converged, maximum delta is 0.455065993404610 New state 12 was old state 10 Root 12 not converged, maximum delta is 0.494089970859809 New state 13 was old state 8 Root 13 not converged, maximum delta is 0.677857113704436 New state 14 was old state 12 Root 14 not converged, maximum delta is 0.533929115405703 New state 15 was old state 11 Root 15 not converged, maximum delta is 0.659378549879914 Root 16 not converged, maximum delta is 0.466851261124197 New state 17 was old state 14 Root 17 not converged, maximum delta is 0.610036273293914 New state 18 was old state 13 Root 18 not converged, maximum delta is 0.557537673799292 New state 19 was old state 13 Root 19 not converged, maximum delta is 0.576168840600964 New state 20 was old state 15 Root 20 not converged, maximum delta is 0.636617167146824 New state 21 was old state 17 Root 21 not converged, maximum delta is 0.610670657802301 New state 22 was old state 18 Root 22 not converged, maximum delta is 0.646248697330368 New state 23 was old state 21 Root 23 not converged, maximum delta is 0.626746988656816 Root 24 not converged, maximum delta is 0.431661411565905 New state 25 was old state 24 Root 25 not converged, maximum delta is 0.295641057163648 New state 26 was old state 19 Root 26 not converged, maximum delta is 0.316487777454662 New state 27 was old state 20 Root 27 not converged, maximum delta is 0.432619519346730 New state 28 was old state 23 Root 28 not converged, maximum delta is 0.548508339401190 New state 29 was old state 28 Root 29 not converged, maximum delta is 0.343201583104332 New state 30 was old state 27 Root 30 not converged, maximum delta is 0.579629207232722 New state 31 was old state 29 Root 31 not converged, maximum delta is 0.351914375128712 New state 32 was old state 25 Root 32 not converged, maximum delta is 0.371294895452805 New state 33 was old state 26 Root 33 not converged, maximum delta is 0.488407386021466 New state 34 was old state 30 Root 34 not converged, maximum delta is 0.342763327376028 New state 35 was old state 31 Root 35 not converged, maximum delta is 0.616038306159279 New state 36 was old state 34 Root 36 not converged, maximum delta is 0.280381571185683 New state 37 was old state 32 Root 37 not converged, maximum delta is 0.515365736568955 New state 38 was old state 46 Root 38 not converged, maximum delta is 0.434178165147386 New state 39 was old state 33 Root 39 not converged, maximum delta is 0.528198097095741 New state 40 was old state 48 Root 40 not converged, maximum delta is 0.560346757977669 New state 41 was old state 36 Root 41 not converged, maximum delta is 0.597177719843773 New state 42 was old state 35 Root 42 not converged, maximum delta is 0.600184498310760 New state 43 was old state 36 Root 43 not converged, maximum delta is 0.177122406914232 New state 44 was old state 37 Root 44 not converged, maximum delta is 0.657048424667026 New state 45 was old state 38 Root 45 not converged, maximum delta is 0.400880184628571 New state 46 was old state 39 Root 46 not converged, maximum delta is 0.618896182075914 New state 47 was old state 40 Root 47 not converged, maximum delta is 0.403891378666321 New state 48 was old state 41 Root 48 not converged, maximum delta is 0.597891381135671 Root 49 not converged, maximum delta is 0.472082329061503 New state 50 was old state 43 Root 50 not converged, maximum delta is 0.613957727158803 New state 51 was old state 49 Root 51 not converged, maximum delta is 0.321612193229387 New state 52 was old state 49 Root 52 not converged, maximum delta is 0.557636043914757 New state 53 was old state 60 Root 53 not converged, maximum delta is 0.267289685808087 New state 54 was old state 47 Root 54 not converged, maximum delta is 0.291126381222516 New state 55 was old state 44 Root 55 not converged, maximum delta is 0.450583054363211 New state 56 was old state 44 Root 56 not converged, maximum delta is 0.358990632385018 New state 57 was old state 45 Root 57 not converged, maximum delta is 0.506778153103733 New state 58 was old state 51 Root 58 not converged, maximum delta is 0.401018597343254 New state 59 was old state 52 Root 59 not converged, maximum delta is 0.522420858438423 New state 60 was old state 85 Root 60 not converged, maximum delta is 0.243156632648305 New state 61 was old state 94 Root 61 not converged, maximum delta is 0.373698279480481 New state 62 was old state 50 Root 62 not converged, maximum delta is 0.608061218897487 New state 63 was old state 80 Root 63 not converged, maximum delta is 0.348545133391455 New state 64 was old state 83 Root 64 not converged, maximum delta is 0.504466505239807 New state 65 was old state 52 Root 65 not converged, maximum delta is 0.227219686489767 New state 66 was old state 58 Root 66 not converged, maximum delta is 0.471507526611960 New state 67 was old state 54 Root 67 not converged, maximum delta is 0.386417742275860 New state 68 was old state 55 Root 68 not converged, maximum delta is 0.599355307236559 New state 69 was old state 58 Root 69 not converged, maximum delta is 0.529812961046536 New state 70 was old state 57 Root 70 not converged, maximum delta is 0.646410179910319 New state 71 was old state 70 Root 71 not converged, maximum delta is 0.447266662569668 New state 72 was old state 84 Root 72 not converged, maximum delta is 0.253046321065139 New state 73 was old state 76 Root 73 not converged, maximum delta is 0.231585549248869 New state 74 was old state 62 Root 74 not converged, maximum delta is 0.364139227842640 New state 75 was old state 59 Root 75 not converged, maximum delta is 0.406488456147091 New state 76 was old state 72 Root 76 not converged, maximum delta is 0.447186210459835 New state 77 was old state 63 Root 77 not converged, maximum delta is 0.252898382461584 New state 78 was old state 64 Root 78 not converged, maximum delta is 0.565008016262974 New state 79 was old state 75 Root 79 not converged, maximum delta is 0.341673146959709 New state 80 was old state 65 Root 80 not converged, maximum delta is 0.642469367875214 New state 81 was old state 67 Root 81 not converged, maximum delta is 0.493393432371278 New state 82 was old state 70 Root 82 not converged, maximum delta is 0.664034193755358 New state 83 was old state 69 Root 83 not converged, maximum delta is 0.650464283971256 New state 84 was old state 68 Root 84 not converged, maximum delta is 0.488742774463018 New state 85 was old state 73 Root 85 not converged, maximum delta is 0.652802021401868 New state 86 was old state 73 Root 86 not converged, maximum delta is 0.671744127105793 New state 87 was old state 88 Root 87 not converged, maximum delta is 0.405599447006505 New state 88 was old state 74 Root 88 not converged, maximum delta is 0.559253685609129 New state 89 was old state 91 Root 89 not converged, maximum delta is 0.172783606140317 New state 90 was old state 86 Root 90 not converged, maximum delta is 0.394151429292724 New state 91 was old state 74 Root 91 not converged, maximum delta is 0.343347424306425 New state 92 was old state 78 Root 92 not converged, maximum delta is 0.268909477204025 New state 93 was old state 79 Root 93 not converged, maximum delta is 0.414163850893874 New state 94 was old state 86 Root 94 not converged, maximum delta is 0.282646827410970 New state 95 was old state 78 Root 95 not converged, maximum delta is 0.449765891771597 New state 96 was old state 77 Root 96 not converged, maximum delta is 0.280443640114331 New state 97 was old state 81 Root 97 not converged, maximum delta is 0.383889040055260 New state 98 was old state 81 Root 98 not converged, maximum delta is 0.470223583499108 New state 99 was old state 96 Root 99 not converged, maximum delta is 0.431736982511595 New state 100 was old state 82 Root 100 not converged, maximum delta is 0.451769307655028 Excitation Energies [eV] at current iteration: Root 1 : 2.519897504550549 Root 2 : 3.345022006146062 Change is -0.039928873108644 Root 3 : 3.433614151087779 Change is -0.161673792878712 Root 4 : 3.838513748780386 Root 5 : 4.066628310079172 Change is -3.793901960165595 Root 6 : 4.628199552728725 Change is -0.030581001274085 Root 7 : 5.094361781846984 Change is -0.170237315989628 Root 8 : 5.139154070595496 Change is -0.218833006986826 Root 9 : 5.546201739366638 Change is -0.533705229659073 Root 10 : 5.618663925775182 Change is -0.538833285266077 Root 11 : 5.636998762667467 Change is -0.651393395737076 Root 12 : 5.698126366506997 Change is -0.674288582103030 Root 13 : 6.230780998720698 Change is -0.034759213872146 Root 14 : 6.450511230670555 Change is -0.550578927103894 Root 15 : 6.505350924905683 Change is -0.275091402116159 Root 16 : 6.582505923298751 Change is -1.012819193345985 Root 17 : 7.121417799475037 Change is -0.280872391946346 Root 18 : 7.273303586721144 Change is -0.050622735606099 Root 19 : 7.331324246057216 Change is 0.007397923729973 Root 20 : 7.487901346902769 Change is -0.002094140422799 Root 21 : 7.682985047842960 Change is -0.029238523272831 Root 22 : 7.696934389510552 Change is -0.163595880734215 Root 23 : 7.742175236113372 Change is -0.496355297030035 Root 24 : 7.941022266044764 Change is -0.630753632935385 Root 25 : 8.026454201772983 Change is -0.545321697207166 Root 26 : 8.137465619626553 Change is -0.000038235895602 Root 27 : 8.163522396421527 Change is 0.004268405179402 Root 28 : 8.230065267159643 Change is -0.122533524781251 Root 29 : 8.235924609724909 Change is -0.626673923160477 Root 30 : 8.493951059318016 Change is -0.296848629941798 Root 31 : 8.573665677100863 Change is -0.360159590993440 Root 32 : 8.659718944899478 Change is -0.023228618100495 Root 33 : 8.687757931043215 Change is -0.023515219770386 Root 34 : 8.749868799088704 Change is -0.274010009996019 Root 35 : 8.815228920723790 Change is -0.216157568976094 Root 36 : 8.952296767233372 Change is -0.309274869861957 Root 37 : 8.992083078578691 Change is -0.142091305050108 Root 38 : 9.000441049895077 Change is -0.915885963722583 Root 39 : 9.058422185443492 Change is -0.172134491060100 Root 40 : 9.180364364536926 Change is -0.780817882088950 Root 41 : 9.300008266082601 Change is -0.030321818867132 Root 42 : 9.310837110297433 Change is -0.001885059883996 Root 43 : 9.325818239184322 Change is -0.004511845765410 Root 44 : 9.346168713621832 Change is -0.012462537636682 Root 45 : 9.378356276022922 Change is -0.000583788705892 Root 46 : 9.415749435697929 Change is -0.091842979377022 Root 47 : 9.476011357466332 Change is -0.080681406079633 Root 48 : 9.534844823855698 Change is -0.038231748359154 Root 49 : 9.625461683435661 Change is -0.355823398299762 Root 50 : 9.653439813545345 Change is -0.145421370971260 Root 51 : 9.698919814163071 Change is -0.282365267572351 Root 52 : 9.719174474540420 Change is -0.262110607195002 Root 53 : 9.731385356394130 Change is -0.814643196978784 Root 54 : 9.777020283867714 Change is -0.166683552765702 Root 55 : 9.839236086754283 Change is -0.027075819479420 Root 56 : 9.847516247768812 Change is -0.018795658464892 Root 57 : 9.885907183850577 Change is -0.000487368657492 Root 58 : 9.901226641485394 Change is -0.274137873910115 Root 59 : 10.020029506003699 Change is -0.249164121715860 Root 60 : 10.066442075062108 Change is -1.221898015470773 Root 61 : 10.098399248865375 Change is -1.513634892676397 Root 62 : 10.104338726644313 Change is 0.003541005209712 Root 63 : 10.131529554418803 Change is -0.970814227716007 Root 64 : 10.147773814350012 Change is -1.064354710945145 Root 65 : 10.278572043999739 Change is 0.009378416280181 Root 66 : 10.293665199263975 Change is -0.129538584512680 Root 67 : 10.304115614130792 Change is -0.006063644797275 Root 68 : 10.327898070360014 Change is -0.002697827449336 Root 69 : 10.347055103913245 Change is -0.076148679863410 Root 70 : 10.382298567312104 Change is 0.017714019933840 Root 71 : 10.418832534718549 Change is -0.391358568579547 Root 72 : 10.434296714396680 Change is -0.826594626499804 Root 73 : 10.448319604579000 Change is -0.536122796369802 Root 74 : 10.475347046659321 Change is -0.122208003167574 Root 75 : 10.506813983235499 Change is 0.019674829097997 Root 76 : 10.539420182762562 Change is -0.294466777213409 Root 77 : 10.563595300205728 Change is -0.043737301517242 Root 78 : 10.598188114664350 Change is -0.028062355398332 Root 79 : 10.618965883539859 Change is -0.355537661823008 Root 80 : 10.643190522335470 Change is -0.002513998124443 Root 81 : 10.697871876984195 Change is -0.007987572761872 Root 82 : 10.738766191694550 Change is -0.071424911603545 Root 83 : 10.761315030400684 Change is -0.012572786453329 Root 84 : 10.769856042668582 Change is -0.000748988221756 Root 85 : 10.795517243160999 Change is -0.109263819858234 Root 86 : 10.833311490294857 Change is -0.071469572724377 Root 87 : 10.908162918433625 Change is -0.493973237196026 Root 88 : 10.918793281645630 Change is -0.006700912934073 Root 89 : 10.923122973715957 Change is -0.568829659768999 Root 90 : 10.933894691438088 Change is -0.364329104599565 Root 91 : 10.953720784542902 Change is 0.028226589963200 Root 92 : 10.957651346247676 Change is -0.098691572984626 Root 93 : 10.980412289975209 Change is -0.089601902651203 Root 94 : 10.991584158704905 Change is -0.306639637332747 Root 95 : 11.019469073883419 Change is -0.036873845348882 Root 96 : 11.044650043224355 Change is 0.029923770445040 Root 97 : 11.131466454583371 Change is -0.043051287450853 Root 98 : 11.163665739814480 Change is -0.010852002219744 Root 99 : 11.178611722458909 Change is -0.534487556528380 Root 100 : 11.181807796715379 Change is 0.003779353036027 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 New state 2 was old state 5 New state 3 was old state 4 New state 4 was old state 2 New state 5 was old state 16 New state 6 was old state 3 New state 7 was old state 6 New state 8 was old state 97 New state 9 was old state 7 New state 10 was old state 8 New state 11 was old state 9 New state 12 was old state 11 New state 13 was old state 10 New state 14 was old state 12 New state 15 was old state 13 New state 16 was old state 14 New state 17 was old state 15 New state 18 was old state 17 New state 19 was old state 18 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 24 New state 26 was old state 25 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 36 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 33 New state 36 was old state 34 New state 37 was old state 35 New state 39 was old state 36 New state 40 was old state 39 New state 41 was old state 40 New state 42 was old state 41 New state 43 was old state 41 New state 44 was old state 42 New state 45 was old state 44 New state 46 was old state 45 New state 47 was old state 46 New state 48 was old state 47 New state 49 was old state 48 New state 50 was old state 49 New state 51 was old state 50 New state 52 was old state 51 New state 54 was old state 52 New state 55 was old state 54 New state 56 was old state 55 New state 57 was old state 56 New state 59 was old state 57 New state 61 was old state 59 New state 62 was old state 61 New state 63 was old state 60 New state 65 was old state 62 New state 66 was old state 63 New state 67 was old state 65 New state 68 was old state 66 New state 69 was old state 67 New state 70 was old state 68 New state 71 was old state 69 New state 72 was old state 69 New state 73 was old state 70 New state 75 was old state 73 New state 76 was old state 75 New state 77 was old state 76 New state 78 was old state 77 New state 79 was old state 77 New state 80 was old state 78 New state 81 was old state 79 New state 82 was old state 80 New state 83 was old state 81 New state 84 was old state 85 New state 85 was old state 83 New state 86 was old state 82 New state 87 was old state 84 New state 88 was old state 99 New state 89 was old state 86 New state 90 was old state 91 New state 91 was old state 87 New state 92 was old state 89 New state 93 was old state 90 New state 94 was old state 93 New state 95 was old state 91 New state 96 was old state 94 New state 97 was old state 93 New state 98 was old state 96 New state 99 was old state 100 New state 100 was old state 97 Excitation Energies [eV] at current iteration: Root 1 : 0.098302583600006 Root 2 : 0.441580648832475 Root 3 : 1.924286166599656 Root 4 : 3.344617844443271 Root 5 : 3.369504433800926 Root 6 : 3.433794858653529 Root 7 : 4.628743764372629 Root 8 : 4.845836610955970 Root 9 : 5.092244006979318 Root 10 : 5.137089096349454 Root 11 : 5.519478543611079 Root 12 : 5.589476369340076 Root 13 : 5.597328040443042 Root 14 : 5.630041170207122 Root 15 : 6.230759062742004 Root 16 : 6.442059992776731 Root 17 : 6.499459989618892 Root 18 : 7.115466779619121 Root 19 : 7.262086805384803 Root 20 : 7.304990540393267 Root 21 : 7.487822514520521 Root 22 : 7.678566972991527 Root 23 : 7.684016609311205 Root 24 : 7.722517117547445 Root 25 : 7.896500853842446 Root 26 : 7.984325700684344 Root 27 : 8.127885157853342 Root 28 : 8.149828360989538 Root 29 : 8.166051652768262 Root 30 : 8.244798132520621 Root 31 : 8.409362807786961 Root 32 : 8.492300859894481 Root 33 : 8.573422451423140 Root 34 : 8.655394141095281 Root 35 : 8.686656935896735 Root 36 : 8.743336259870309 Root 37 : 8.811322536368579 Root 38 : 8.957939625519709 Root 39 : 9.010675727139906 Root 40 : 9.048416202380942 Root 41 : 9.160617363977879 Root 42 : 9.185309275497005 Root 43 : 9.308383420276121 Root 44 : 9.312994180552094 Root 45 : 9.346344723703899 Root 46 : 9.376700359237484 Root 47 : 9.409022571314322 Root 48 : 9.466039850755438 Root 49 : 9.523507811766565 Root 50 : 9.580166846116475 Root 51 : 9.648215327201493 Root 52 : 9.674386420721021 Root 53 : 9.684962988762784 Root 54 : 9.702606174120421 Root 55 : 9.768505376781100 Root 56 : 9.811646989699573 Root 57 : 9.841639055825587 Root 58 : 9.874739429783222 Root 59 : 9.885371325706773 Root 60 : 9.955068635409310 Root 61 : 10.010682516891841 Root 62 : 10.026129332373401 Root 63 : 10.030570511652634 Root 64 : 10.081394592801088 Root 65 : 10.105554375002578 Root 66 : 10.215412432502898 Root 67 : 10.265813449310002 Root 68 : 10.288122615842452 Root 69 : 10.304303028626039 Root 70 : 10.328114784883937 Root 71 : 10.335486015476004 Root 72 : 10.346332170294399 Root 73 : 10.363807083458191 Root 74 : 10.422356909962836 Root 75 : 10.425776694992244 Root 76 : 10.459361664108041 Root 77 : 10.521550331127603 Root 78 : 10.550487917032335 Root 79 : 10.563933854514103 Root 80 : 10.595770662770624 Root 81 : 10.607132981232823 Root 82 : 10.642323971853715 Root 83 : 10.698246886157815 Root 84 : 10.726037717527133 Root 85 : 10.761380471861623 Root 86 : 10.766146619238365 Root 87 : 10.771165551278065 Root 88 : 10.782979928835687 Root 89 : 10.817906799413144 Root 90 : 10.839775243099844 Root 91 : 10.870263202512573 Root 92 : 10.901497344734693 Root 93 : 10.906099251128792 Root 94 : 10.939561016600559 Root 95 : 10.940797617147386 Root 96 : 10.952196141778805 Root 97 : 11.020177055097584 Root 98 : 11.029454781935140 Root 99 : 11.112329591235939 Root 100 : 11.133617884941510 Iteration 2 Dimension 300 NMult 1100 Root 1 not converged, maximum delta is 0.007292042394995 New state 2 was old state 3 Root 2 not converged, maximum delta is 0.202866296749441 New state 3 was old state 2 Root 3 not converged, maximum delta is 0.015164144507212 New state 4 was old state 8 Root 4 not converged, maximum delta is 0.143619357582068 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.244310248819418 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.198871168143073 New state 7 was old state 4 Root 7 not converged, maximum delta is 0.271422162027885 New state 8 was old state 6 Root 8 not converged, maximum delta is 0.065327387672499 New state 9 was old state 7 Root 9 not converged, maximum delta is 0.003064156611363 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.008546093308271 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.012359293921945 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.002246423009254 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.011254108288309 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.013356551183891 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.011566638428207 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.001195801087795 New state 17 was old state 16 Root 17 not converged, maximum delta is 0.004150432430281 New state 18 was old state 17 Root 18 not converged, maximum delta is 0.001263762527801 New state 19 was old state 18 Root 19 not converged, maximum delta is 0.016489117836581 New state 20 was old state 19 Root 20 not converged, maximum delta is 0.008596477706247 New state 21 was old state 20 Root 21 not converged, maximum delta is 0.008972853733262 New state 22 was old state 21 Root 22 has converged. New state 23 was old state 22 Root 23 not converged, maximum delta is 0.018773083798862 New state 24 was old state 23 Root 24 not converged, maximum delta is 0.019871492403257 New state 25 was old state 24 Root 25 not converged, maximum delta is 0.041835490488764 New state 26 was old state 25 Root 26 not converged, maximum delta is 0.032249429938423 New state 27 was old state 26 Root 27 not converged, maximum delta is 0.064116975698355 New state 28 was old state 27 Root 28 not converged, maximum delta is 0.114021134432929 Root 29 not converged, maximum delta is 0.155177563207105 New state 30 was old state 28 Root 30 not converged, maximum delta is 0.403367252607577 New state 31 was old state 30 Root 31 not converged, maximum delta is 0.187713238637416 Root 32 not converged, maximum delta is 0.034373924387286 Root 33 not converged, maximum delta is 0.046781219162499 Root 34 not converged, maximum delta is 0.004612541265779 Root 35 not converged, maximum delta is 0.009930947517651 Root 36 not converged, maximum delta is 0.020573957529078 Root 37 not converged, maximum delta is 0.022390187246049 Root 38 not converged, maximum delta is 0.123342185804578 Root 39 not converged, maximum delta is 0.268259700305986 Root 40 not converged, maximum delta is 0.060618149769247 New state 41 was old state 42 Root 41 not converged, maximum delta is 0.245601034942214 New state 42 was old state 41 Root 42 not converged, maximum delta is 0.229347199483608 Root 43 not converged, maximum delta is 0.218117352607878 Root 44 not converged, maximum delta is 0.226858196517259 Root 45 not converged, maximum delta is 0.051683927661864 New state 46 was old state 42 Root 46 not converged, maximum delta is 0.260470024462433 New state 47 was old state 46 Root 47 not converged, maximum delta is 0.032126880405008 New state 48 was old state 47 Root 48 not converged, maximum delta is 0.034762751612857 New state 49 was old state 48 Root 49 not converged, maximum delta is 0.021204521435348 New state 50 was old state 49 Root 50 not converged, maximum delta is 0.056599837662210 New state 51 was old state 50 Root 51 not converged, maximum delta is 0.180081087109519 New state 52 was old state 51 Root 52 not converged, maximum delta is 0.007122906279457 New state 53 was old state 52 Root 53 not converged, maximum delta is 0.031996579745003 New state 54 was old state 53 Root 54 not converged, maximum delta is 0.026198720440368 New state 55 was old state 54 Root 55 not converged, maximum delta is 0.043775756410619 New state 56 was old state 55 Root 56 not converged, maximum delta is 0.007259169195044 New state 57 was old state 56 Root 57 not converged, maximum delta is 0.048779713827438 New state 58 was old state 57 Root 58 not converged, maximum delta is 0.008308393226255 New state 59 was old state 58 Root 59 not converged, maximum delta is 0.066708624023253 New state 60 was old state 59 Root 60 not converged, maximum delta is 0.016120418411945 New state 61 was old state 60 Root 61 not converged, maximum delta is 0.105619879761325 New state 62 was old state 61 Root 62 not converged, maximum delta is 0.123672563884606 New state 63 was old state 62 Root 63 not converged, maximum delta is 0.154698149110781 Root 64 not converged, maximum delta is 0.036415338951380 Root 65 not converged, maximum delta is 0.197883926870971 New state 66 was old state 65 Root 66 not converged, maximum delta is 0.144116641636282 New state 67 was old state 88 Root 67 not converged, maximum delta is 0.227349536912224 New state 68 was old state 67 Root 68 not converged, maximum delta is 0.126968923583293 New state 69 was old state 68 Root 69 not converged, maximum delta is 0.162381489736255 New state 70 was old state 69 Root 70 not converged, maximum delta is 0.015597206087378 Root 71 not converged, maximum delta is 0.233575680702085 New state 72 was old state 70 Root 72 not converged, maximum delta is 0.023893967931759 New state 73 was old state 72 Root 73 not converged, maximum delta is 0.133281522258332 New state 74 was old state 73 Root 74 not converged, maximum delta is 0.040109279646665 Root 75 not converged, maximum delta is 0.168085013320796 New state 76 was old state 74 Root 76 not converged, maximum delta is 0.034155736245134 New state 77 was old state 75 Root 77 not converged, maximum delta is 0.155919816243285 New state 78 was old state 76 Root 78 not converged, maximum delta is 0.062793014571806 New state 79 was old state 77 Root 79 not converged, maximum delta is 0.053177092301117 New state 80 was old state 78 Root 80 not converged, maximum delta is 0.099832923531899 New state 81 was old state 80 Root 81 not converged, maximum delta is 0.101315162767857 New state 82 was old state 81 Root 82 not converged, maximum delta is 0.154236848217021 New state 83 was old state 82 Root 83 not converged, maximum delta is 0.004043378464424 New state 84 was old state 83 Root 84 not converged, maximum delta is 0.016662034696306 New state 85 was old state 84 Root 85 not converged, maximum delta is 0.026046681492706 Root 86 not converged, maximum delta is 0.154120910090682 New state 87 was old state 85 Root 87 not converged, maximum delta is 0.007336403651586 New state 88 was old state 87 Root 88 not converged, maximum delta is 0.027675412109538 Root 89 not converged, maximum delta is 0.169031844363381 Root 90 not converged, maximum delta is 0.123595120910163 Root 91 not converged, maximum delta is 0.083513895686191 Root 92 not converged, maximum delta is 0.121747410822237 Root 93 not converged, maximum delta is 0.015753827143889 Root 94 not converged, maximum delta is 0.046173632312932 Root 95 not converged, maximum delta is 0.048301681418020 Root 96 not converged, maximum delta is 0.058516948416984 Root 97 not converged, maximum delta is 0.162073989924143 New state 98 was old state 99 Root 98 not converged, maximum delta is 0.277825119294580 New state 99 was old state 98 Root 99 not converged, maximum delta is 0.147226738941447 New state 100 was old state 97 Root 100 not converged, maximum delta is 0.194541141250391 Excitation Energies [eV] at current iteration: Root 1 : 0.066232344805725 Change is -0.032070238794281 Root 2 : 0.155491449225165 Change is -1.768794717374491 Root 3 : 0.404635859413478 Change is -0.036944789418997 Root 4 : 3.087371076812893 Change is -1.758465534143076 Root 5 : 3.320918716576734 Change is -0.023699127866537 Root 6 : 3.336536843541197 Change is -0.032967590259729 Root 7 : 3.372097456994345 Change is 0.027479612551074 Root 8 : 3.435267848322709 Change is 0.001472989669181 Root 9 : 4.627820545549723 Change is -0.000923218822905 Root 10 : 5.091147988408369 Change is -0.001096018570949 Root 11 : 5.135723033493266 Change is -0.001366062856188 Root 12 : 5.516533988203051 Change is -0.002944555408028 Root 13 : 5.584517089364690 Change is -0.004959279975386 Root 14 : 5.594927266579190 Change is -0.002400773863852 Root 15 : 5.618749020669364 Change is -0.011292149537757 Root 16 : 6.229899636670373 Change is -0.000859426071630 Root 17 : 6.440479886311095 Change is -0.001580106465637 Root 18 : 6.498562493981783 Change is -0.000897495637108 Root 19 : 7.118496417210605 Change is 0.003029637591484 Root 20 : 7.261265059243317 Change is -0.000821746141486 Root 21 : 7.305837196359400 Change is 0.000846655966133 Root 22 : 7.487022436104477 Change is -0.000800078416044 Root 23 : 7.677129754806113 Change is -0.001437218185415 Root 24 : 7.683351025745644 Change is -0.000665583565561 Root 25 : 7.734613203397702 Change is 0.012096085850257 Root 26 : 7.901647611890390 Change is 0.005146758047945 Root 27 : 7.995246893207868 Change is 0.010921192523524 Root 28 : 8.134157121404906 Change is 0.006271963551564 Root 29 : 8.159422231842937 Change is -0.006629420925325 Root 30 : 8.223780397028959 Change is 0.073952036039421 Root 31 : 8.242174055632068 Change is -0.002624076888553 Root 32 : 8.490167458046569 Change is -0.002133401847913 Root 33 : 8.568137716904005 Change is -0.005284734519135 Root 34 : 8.654398148493966 Change is -0.000995992601314 Root 35 : 8.685141359780154 Change is -0.001515576116583 Root 36 : 8.740332101652832 Change is -0.003004158217479 Root 37 : 8.808526883029028 Change is -0.002795653339549 Root 38 : 8.946132904179629 Change is -0.011806721340080 Root 39 : 8.970473952108248 Change is -0.040201775031657 Root 40 : 9.038114884951126 Change is -0.010301317429815 Root 41 : 9.057064469794909 Change is -0.128244805702096 Root 42 : 9.163092280563905 Change is 0.002474916586026 Root 43 : 9.302759368912755 Change is -0.005624051363367 Root 44 : 9.311260532044303 Change is -0.001733648507792 Root 45 : 9.345469732986352 Change is -0.000874990717547 Root 46 : 9.351408427634174 Change is 0.166099152137170 Root 47 : 9.375872001179935 Change is -0.000828358057549 Root 48 : 9.408351985897333 Change is -0.000670585416989 Root 49 : 9.465520746633056 Change is -0.000519104122383 Root 50 : 9.533730891122714 Change is 0.010223079356148 Root 51 : 9.605092343840900 Change is 0.024925497724424 Root 52 : 9.645357337033303 Change is -0.002857990168190 Root 53 : 9.673167114477543 Change is -0.001219306243477 Root 54 : 9.680992862894438 Change is -0.003970125868346 Root 55 : 9.705015119802894 Change is 0.002408945682473 Root 56 : 9.766094675770114 Change is -0.002410701010986 Root 57 : 9.812132903615238 Change is 0.000485913915666 Root 58 : 9.841103065754924 Change is -0.000535990070664 Root 59 : 9.880166276424374 Change is 0.005426846641152 Root 60 : 9.884145167703508 Change is -0.001226158003265 Root 61 : 9.987773413075988 Change is 0.032704777666679 Root 62 : 9.999666040530895 Change is -0.011016476360946 Root 63 : 10.016953516822202 Change is -0.009175815551199 Root 64 : 10.073653144653246 Change is -0.007741448147841 Root 65 : 10.098789663299383 Change is -0.006764711703195 Root 66 : 10.109298710524721 Change is 0.003744335522142 Root 67 : 10.243504537164906 Change is -0.539475391670780 Root 68 : 10.249345860967926 Change is -0.016467588342075 Root 69 : 10.277266782342402 Change is -0.010855833500051 Root 70 : 10.303333235099572 Change is -0.000969793526468 Root 71 : 10.316821324387305 Change is -0.018664691088698 Root 72 : 10.327843888277330 Change is -0.000270896606606 Root 73 : 10.339571847821906 Change is -0.006760322472494 Root 74 : 10.357335992920319 Change is -0.006471090537873 Root 75 : 10.406493176325839 Change is -0.019283518666406 Root 76 : 10.416548840226087 Change is -0.005808069736750 Root 77 : 10.432194914816549 Change is 0.006418219824305 Root 78 : 10.458616830261001 Change is -0.000744833847041 Root 79 : 10.518215837188187 Change is -0.003334493939417 Root 80 : 10.551850066146514 Change is 0.001362149114179 Root 81 : 10.593447612560375 Change is -0.002323050210248 Root 82 : 10.596395349014848 Change is -0.010737632217975 Root 83 : 10.641384813244173 Change is -0.000939158609542 Root 84 : 10.697597652528849 Change is -0.000649233628967 Root 85 : 10.715950412296301 Change is -0.010087305230832 Root 86 : 10.739048626762836 Change is -0.027097992475529 Root 87 : 10.760583064323596 Change is -0.000797407538027 Root 88 : 10.769922466192218 Change is -0.001243085085846 Root 89 : 10.792358700198578 Change is -0.025548099214566 Root 90 : 10.816545719177892 Change is -0.023229523921953 Root 91 : 10.856796092014456 Change is -0.013467110498117 Root 92 : 10.880266222618232 Change is -0.021231122116462 Root 93 : 10.900793601690557 Change is -0.005305649438235 Root 94 : 10.930708117716687 Change is -0.008852898883872 Root 95 : 10.937020774418857 Change is -0.003776842728529 Root 96 : 10.943301423460221 Change is -0.008894718318583 Root 97 : 10.979445334210148 Change is -0.040731720887436 Root 98 : 11.020031758192150 Change is -0.092297833043788 Root 99 : 11.026041115111449 Change is -0.003413666823692 Root 100 : 11.034974540930659 Change is 0.014797485833076 Iteration 3 Dimension 399 NMult 1199 Root 1 not converged, maximum delta is 0.010189123323653 Root 2 not converged, maximum delta is 0.013104482252196 Root 3 not converged, maximum delta is 0.003244238958308 Root 4 not converged, maximum delta is 0.025916456805973 Root 5 not converged, maximum delta is 0.198410249286701 Root 6 not converged, maximum delta is 0.354841669370861 Root 7 not converged, maximum delta is 0.196327545215140 Root 8 not converged, maximum delta is 0.023178822158106 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.002053645944793 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.001447018522848 Root 24 not converged, maximum delta is 0.001034343305908 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.005720729481018 Root 31 not converged, maximum delta is 0.003519314537095 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.001639462389547 Root 37 not converged, maximum delta is 0.001321598474129 Root 38 not converged, maximum delta is 0.010681836687329 Root 39 not converged, maximum delta is 0.015142859319839 Root 40 not converged, maximum delta is 0.030394948598649 Root 41 not converged, maximum delta is 0.027786535509746 Root 42 not converged, maximum delta is 0.001921538604776 Root 43 not converged, maximum delta is 0.014916900630777 Root 44 not converged, maximum delta is 0.017845499539427 Root 45 not converged, maximum delta is 0.142234075266395 Root 46 not converged, maximum delta is 0.265729069083900 Root 47 not converged, maximum delta is 0.004381174934801 Root 48 not converged, maximum delta is 0.002745922191343 Root 49 not converged, maximum delta is 0.002405020245401 Root 50 not converged, maximum delta is 0.001908111041535 Root 51 not converged, maximum delta is 0.005747174219065 Root 52 not converged, maximum delta is 0.010222879067306 Root 53 not converged, maximum delta is 0.009385939511817 Root 54 not converged, maximum delta is 0.001514771030222 Root 55 not converged, maximum delta is 0.002582495939085 Root 56 not converged, maximum delta is 0.001982266639727 Root 57 not converged, maximum delta is 0.003168559265188 Root 58 not converged, maximum delta is 0.004022020366134 Root 59 not converged, maximum delta is 0.056736759262340 Root 60 not converged, maximum delta is 0.032446186590342 New state 61 was old state 62 Root 61 not converged, maximum delta is 0.074571635838428 New state 62 was old state 61 Root 62 not converged, maximum delta is 0.182615329025808 Root 63 not converged, maximum delta is 0.057923254099156 Root 64 not converged, maximum delta is 0.006244502661906 Root 65 not converged, maximum delta is 0.061311363858926 Root 66 not converged, maximum delta is 0.049738056281257 Root 67 not converged, maximum delta is 0.036627151710513 Root 68 not converged, maximum delta is 0.018335921600575 Root 69 not converged, maximum delta is 0.016861634427946 Root 70 not converged, maximum delta is 0.004163119694235 Root 71 not converged, maximum delta is 0.014481757682043 Root 72 not converged, maximum delta is 0.062505579270082 Root 73 not converged, maximum delta is 0.097663429142800 Root 74 not converged, maximum delta is 0.059530746749178 Root 75 not converged, maximum delta is 0.190566202700589 New state 76 was old state 75 Root 76 not converged, maximum delta is 0.180395821819755 New state 77 was old state 76 Root 77 not converged, maximum delta is 0.143277085854266 New state 78 was old state 77 Root 78 not converged, maximum delta is 0.110019023259059 New state 79 was old state 78 Root 79 not converged, maximum delta is 0.193386769849124 New state 80 was old state 79 Root 80 not converged, maximum delta is 0.113046730254984 Root 81 not converged, maximum delta is 0.326369250742760 New state 82 was old state 80 Root 82 not converged, maximum delta is 0.051422263994746 New state 83 was old state 82 Root 83 not converged, maximum delta is 0.365686755389211 New state 84 was old state 83 Root 84 not converged, maximum delta is 0.041938593389281 New state 85 was old state 81 Root 85 not converged, maximum delta is 0.312963309022399 New state 86 was old state 84 Root 86 not converged, maximum delta is 0.006706078728863 New state 87 was old state 85 Root 87 not converged, maximum delta is 0.019272143742704 New state 88 was old state 86 Root 88 not converged, maximum delta is 0.014066222358923 New state 89 was old state 87 Root 89 not converged, maximum delta is 0.041579013123900 New state 90 was old state 88 Root 90 not converged, maximum delta is 0.019713493631496 New state 91 was old state 89 Root 91 not converged, maximum delta is 0.014497495139936 New state 92 was old state 90 Root 92 not converged, maximum delta is 0.046596254346663 New state 93 was old state 91 Root 93 not converged, maximum delta is 0.014785868314354 New state 94 was old state 92 Root 94 not converged, maximum delta is 0.030735571423339 New state 95 was old state 93 Root 95 not converged, maximum delta is 0.005481332243978 New state 96 was old state 94 Root 96 not converged, maximum delta is 0.078218613068040 New state 97 was old state 95 Root 97 not converged, maximum delta is 0.040536983461950 New state 98 was old state 96 Root 98 not converged, maximum delta is 0.026405650635038 New state 99 was old state 100 Root 99 not converged, maximum delta is 0.221705382171130 New state 100 was old state 98 Root 100 not converged, maximum delta is 0.050997167054376 Excitation Energies [eV] at current iteration: Root 1 : 0.065717390627671 Change is -0.000514954178054 Root 2 : 0.094557203315553 Change is -0.060934245909612 Root 3 : 0.403893878262267 Change is -0.000741981151210 Root 4 : 3.031034745584009 Change is -0.056336331228884 Root 5 : 3.300726063109552 Change is -0.020192653467182 Root 6 : 3.327976559411594 Change is -0.008560284129603 Root 7 : 3.357150382290950 Change is -0.014947074703395 Root 8 : 3.434434937976589 Change is -0.000832910346121 Root 9 : 4.627812177240667 Change is -0.000008368309057 Root 10 : 5.091130439740793 Change is -0.000017548667577 Root 11 : 5.135705604268778 Change is -0.000017429224488 Root 12 : 5.516338742346050 Change is -0.000195245857001 Root 13 : 5.584320604485874 Change is -0.000196484878816 Root 14 : 5.594826531036976 Change is -0.000100735542213 Root 15 : 5.617900781201765 Change is -0.000848239467600 Root 16 : 6.229887334237111 Change is -0.000012302433263 Root 17 : 6.440419815957844 Change is -0.000060070353251 Root 18 : 6.498533921676488 Change is -0.000028572305295 Root 19 : 7.118392680721207 Change is -0.000103736489398 Root 20 : 7.261207798315775 Change is -0.000057260927542 Root 21 : 7.305787378790625 Change is -0.000049817568775 Root 22 : 7.487017828831503 Change is -0.000004607272974 Root 23 : 7.677078135081310 Change is -0.000051619724802 Root 24 : 7.683316883292870 Change is -0.000034142452774 Root 25 : 7.734449491151205 Change is -0.000163712246498 Root 26 : 7.901545423448106 Change is -0.000102188442285 Root 27 : 7.995133734482519 Change is -0.000113158725349 Root 28 : 8.134135724896177 Change is -0.000021396508730 Root 29 : 8.159396638514549 Change is -0.000025593328389 Root 30 : 8.223481867568307 Change is -0.000298529460652 Root 31 : 8.241467870543911 Change is -0.000706185088158 Root 32 : 8.490134680578933 Change is -0.000032777467635 Root 33 : 8.568079880289071 Change is -0.000057836614935 Root 34 : 8.654348809548155 Change is -0.000049338945811 Root 35 : 8.685059636458249 Change is -0.000081723321905 Root 36 : 8.740097432708406 Change is -0.000234668944426 Root 37 : 8.808343529687352 Change is -0.000183353341677 Root 38 : 8.945299052512819 Change is -0.000833851666810 Root 39 : 8.969233422159901 Change is -0.001240529948348 Root 40 : 9.037185261628826 Change is -0.000929623322301 Root 41 : 9.053582258434727 Change is -0.003482211360183 Root 42 : 9.162667080913160 Change is -0.000425199650746 Root 43 : 9.302111647052856 Change is -0.000647721859899 Root 44 : 9.311176013183015 Change is -0.000084518861287 Root 45 : 9.345006816613550 Change is -0.000462916372801 Root 46 : 9.346873736609355 Change is -0.004534691024820 Root 47 : 9.375798110250029 Change is -0.000073890929906 Root 48 : 9.408166724222175 Change is -0.000185261675158 Root 49 : 9.465274156859635 Change is -0.000246589773420 Root 50 : 9.532692584836672 Change is -0.001038306286042 Root 51 : 9.603914509634372 Change is -0.001177834206527 Root 52 : 9.643374014615061 Change is -0.001983322418242 Root 53 : 9.672671263151996 Change is -0.000495851325548 Root 54 : 9.680781352326374 Change is -0.000211510568065 Root 55 : 9.704514066347208 Change is -0.000501053455686 Root 56 : 9.765713058135947 Change is -0.000381617634167 Root 57 : 9.811363927136060 Change is -0.000768976479178 Root 58 : 9.840570777023844 Change is -0.000532288731080 Root 59 : 9.877883956659556 Change is -0.002282319764817 Root 60 : 9.883733875312101 Change is -0.000411292391407 Root 61 : 9.984544094886166 Change is -0.015121945644730 Root 62 : 9.986454535338050 Change is -0.001318877737939 Root 63 : 10.014845109169336 Change is -0.002108407652866 Root 64 : 10.072227383037864 Change is -0.001425761615383 Root 65 : 10.097117652818440 Change is -0.001672010480945 Root 66 : 10.107999209475286 Change is -0.001299501049435 Root 67 : 10.152788558243254 Change is -0.090715978921653 Root 68 : 10.247719512134433 Change is -0.001626348833494 Root 69 : 10.275908751666250 Change is -0.001358030676152 Root 70 : 10.303285232681370 Change is -0.000048002418202 Root 71 : 10.313187065824843 Change is -0.003634258562463 Root 72 : 10.324492237410430 Change is -0.003351650866901 Root 73 : 10.335087515512470 Change is -0.004484332309437 Root 74 : 10.355757227941051 Change is -0.001578764979266 Root 75 : 10.358118808697609 Change is -0.048374367628229 Root 76 : 10.408018891566059 Change is 0.001525715240220 Root 77 : 10.419124610319784 Change is 0.002575770093699 Root 78 : 10.454249630875735 Change is 0.022054716059185 Root 79 : 10.459119741963045 Change is 0.000502911702045 Root 80 : 10.519088120926334 Change is 0.000872283738147 Root 81 : 10.542440543247682 Change is -0.051007069312693 Root 82 : 10.551783039331580 Change is -0.000067026814934 Root 83 : 10.593881753465121 Change is -0.002513595549727 Root 84 : 10.641295794093132 Change is -0.000089019151041 Root 85 : 10.644278293503584 Change is 0.050830680943208 Root 86 : 10.697579378296089 Change is -0.000018274232759 Root 87 : 10.713800821879321 Change is -0.002149590416979 Root 88 : 10.735606709420923 Change is -0.003441917341913 Root 89 : 10.763896651605302 Change is 0.003313587281706 Root 90 : 10.769823343142001 Change is -0.000099123050219 Root 91 : 10.789690838768722 Change is -0.002667861429856 Root 92 : 10.816940646000997 Change is 0.000394926823105 Root 93 : 10.853920294874571 Change is -0.002875797139885 Root 94 : 10.879695269890902 Change is -0.000570952727330 Root 95 : 10.899180604491949 Change is -0.001612997198607 Root 96 : 10.929190172090102 Change is -0.001517945626585 Root 97 : 10.937080194007553 Change is 0.000059419588698 Root 98 : 10.941896848656453 Change is -0.001404574803768 Root 99 : 11.008282877421001 Change is -0.026691663509659 Root 100 : 11.011375104823085 Change is -0.008656653369066 Iteration 4 Dimension 477 NMult 1277 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.003127608419543 Root 6 not converged, maximum delta is 0.003809904382788 Root 7 not converged, maximum delta is 0.002061594050179 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.002295037737293 Root 41 not converged, maximum delta is 0.002056157153596 Root 42 has converged. Root 43 not converged, maximum delta is 0.001401747159769 Root 44 not converged, maximum delta is 0.001736379108291 Root 45 not converged, maximum delta is 0.042672455644627 Root 46 not converged, maximum delta is 0.058007347123082 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.002779856734427 Root 53 not converged, maximum delta is 0.002049175862724 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.001136951487480 Root 59 not converged, maximum delta is 0.015672079204381 Root 60 not converged, maximum delta is 0.008913649783373 Root 61 not converged, maximum delta is 0.127201844241529 Root 62 not converged, maximum delta is 0.157878089904698 Root 63 not converged, maximum delta is 0.011173480979527 Root 64 not converged, maximum delta is 0.003661692120670 Root 65 not converged, maximum delta is 0.008425612273057 Root 66 not converged, maximum delta is 0.006309986670165 Root 67 not converged, maximum delta is 0.018905258792763 Root 68 not converged, maximum delta is 0.193551901852660 New state 69 was old state 68 Root 69 not converged, maximum delta is 0.163144374917291 New state 70 was old state 69 Root 70 not converged, maximum delta is 0.133708929164380 New state 71 was old state 69 Root 71 not converged, maximum delta is 0.142124442644813 New state 72 was old state 70 Root 72 not converged, maximum delta is 0.006118058501937 New state 73 was old state 71 Root 73 not converged, maximum delta is 0.021008633342271 New state 74 was old state 72 Root 74 not converged, maximum delta is 0.071512547659396 New state 75 was old state 73 Root 75 not converged, maximum delta is 0.136438598329918 New state 76 was old state 74 Root 76 not converged, maximum delta is 0.055846102930717 New state 77 was old state 76 Root 77 not converged, maximum delta is 0.049543422644203 New state 78 was old state 77 Root 78 not converged, maximum delta is 0.268406185477813 New state 79 was old state 77 Root 79 not converged, maximum delta is 0.069396932722456 New state 80 was old state 78 Root 80 not converged, maximum delta is 0.121560168429158 New state 81 was old state 79 Root 81 not converged, maximum delta is 0.161710499644819 New state 82 was old state 80 Root 82 not converged, maximum delta is 0.132712872364131 New state 83 was old state 82 Root 83 not converged, maximum delta is 0.048862331462983 New state 84 was old state 83 Root 84 not converged, maximum delta is 0.014378656406062 Root 85 not converged, maximum delta is 0.128209386771055 New state 86 was old state 84 Root 86 not converged, maximum delta is 0.039113418380084 New state 87 was old state 86 Root 87 not converged, maximum delta is 0.005180327129859 New state 88 was old state 87 Root 88 not converged, maximum delta is 0.018700159794303 New state 89 was old state 88 Root 89 not converged, maximum delta is 0.018377758871475 New state 90 was old state 89 Root 90 not converged, maximum delta is 0.028484267936719 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.011752734502382 New state 92 was old state 91 Root 92 not converged, maximum delta is 0.009325422156403 New state 93 was old state 92 Root 93 not converged, maximum delta is 0.029018165812352 New state 94 was old state 93 Root 94 not converged, maximum delta is 0.008175592429574 New state 95 was old state 94 Root 95 not converged, maximum delta is 0.011008152861192 New state 96 was old state 95 Root 96 not converged, maximum delta is 0.009936432832415 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.016904536573436 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.002386841912593 New state 99 was old state 98 Root 99 not converged, maximum delta is 0.014077288277099 New state 100 was old state 99 Root 100 not converged, maximum delta is 0.046735856006639 Excitation Energies [eV] at current iteration: Root 1 : 0.065709549481384 Change is -0.000007841146287 Root 2 : 0.093709539497923 Change is -0.000847663817630 Root 3 : 0.403882870979942 Change is -0.000011007282326 Root 4 : 3.030014493840626 Change is -0.001020251743383 Root 5 : 3.300092163773808 Change is -0.000633899335744 Root 6 : 3.327897962536964 Change is -0.000078596874630 Root 7 : 3.357005021383780 Change is -0.000145360907170 Root 8 : 3.434423913018997 Change is -0.000011024957592 Root 9 : 4.627812074538766 Change is -0.000000102701902 Root 10 : 5.091130166307953 Change is -0.000000273432839 Root 11 : 5.135705299285902 Change is -0.000000304982876 Root 12 : 5.516335328677640 Change is -0.000003413668410 Root 13 : 5.584318114456883 Change is -0.000002490028991 Root 14 : 5.594825279006006 Change is -0.000001252030970 Root 15 : 5.617811228711519 Change is -0.000089552490246 Root 16 : 6.229887097874794 Change is -0.000000236362316 Root 17 : 6.440417787422378 Change is -0.000002028535466 Root 18 : 6.498533198795581 Change is -0.000000722880907 Root 19 : 7.118389039853322 Change is -0.000003640867885 Root 20 : 7.261205534924759 Change is -0.000002263391016 Root 21 : 7.305785335525844 Change is -0.000002043264781 Root 22 : 7.487017428505959 Change is -0.000000400325543 Root 23 : 7.677075481715398 Change is -0.000002653365913 Root 24 : 7.683315022256227 Change is -0.000001861036643 Root 25 : 7.734442007475805 Change is -0.000007483675399 Root 26 : 7.901540323544439 Change is -0.000005099903666 Root 27 : 7.995123323320001 Change is -0.000010411162518 Root 28 : 8.134134971734717 Change is -0.000000753161459 Root 29 : 8.159395477491021 Change is -0.000001161023527 Root 30 : 8.223468241310494 Change is -0.000013626257812 Root 31 : 8.241420211514454 Change is -0.000047659029457 Root 32 : 8.490132868692227 Change is -0.000001811886707 Root 33 : 8.568076874060273 Change is -0.000003006228797 Root 34 : 8.654345755875084 Change is -0.000003053673071 Root 35 : 8.685054365089941 Change is -0.000005271368306 Root 36 : 8.740079361842154 Change is -0.000018070866252 Root 37 : 8.808329578708726 Change is -0.000013950978626 Root 38 : 8.945225851289061 Change is -0.000073201223758 Root 39 : 8.969136169525965 Change is -0.000097252633935 Root 40 : 9.037109852328555 Change is -0.000075409300270 Root 41 : 9.053368301294483 Change is -0.000213957140242 Root 42 : 9.162605257809119 Change is -0.000061823104039 Root 43 : 9.302047645808079 Change is -0.000064001244777 Root 44 : 9.311167232100811 Change is -0.000008781082203 Root 45 : 9.344866291205285 Change is -0.000140525408264 Root 46 : 9.346602113036711 Change is -0.000271623572644 Root 47 : 9.375791065330127 Change is -0.000007044919901 Root 48 : 9.408147501256877 Change is -0.000019222965299 Root 49 : 9.465237171547130 Change is -0.000036985312505 Root 50 : 9.532640737932832 Change is -0.000051846903840 Root 51 : 9.603768621407919 Change is -0.000145888226451 Root 52 : 9.642916878940888 Change is -0.000457135674173 Root 53 : 9.672584646134064 Change is -0.000086617017931 Root 54 : 9.680767074583901 Change is -0.000014277742473 Root 55 : 9.704461038192747 Change is -0.000053028154460 Root 56 : 9.765661728114130 Change is -0.000051330021816 Root 57 : 9.811264392651424 Change is -0.000099534484637 Root 58 : 9.840518014628914 Change is -0.000052762394930 Root 59 : 9.877145955037758 Change is -0.000738001621798 Root 60 : 9.883650345691668 Change is -0.000083529620434 Root 61 : 9.980130275970573 Change is -0.004413818915592 Root 62 : 9.985668293919375 Change is -0.000786241418675 Root 63 : 10.014510322122399 Change is -0.000334787046936 Root 64 : 10.071694679951037 Change is -0.000532703086827 Root 65 : 10.096825897115471 Change is -0.000291755702969 Root 66 : 10.107811335819866 Change is -0.000187873655421 Root 67 : 10.128630303422446 Change is -0.024158254820808 Root 68 : 10.245814981271625 Change is -0.001904530862807 Root 69 : 10.247975051177169 Change is 0.000255539042737 Root 70 : 10.273400269076342 Change is -0.002508482589907 Root 71 : 10.279101061462804 Change is 0.003192309796555 Root 72 : 10.303316307216619 Change is 0.000031074535249 Root 73 : 10.313182403429101 Change is -0.000004662395743 Root 74 : 10.330038290697958 Change is 0.005546053287529 Root 75 : 10.340879985579429 Change is 0.005792470066959 Root 76 : 10.355825528786919 Change is 0.000068300845867 Root 77 : 10.405622617043054 Change is -0.002396274523005 Root 78 : 10.412581410950887 Change is -0.006543199368898 Root 79 : 10.417817951649372 Change is -0.001306658670413 Root 80 : 10.442773197864513 Change is -0.011476433011221 Root 81 : 10.457997536946849 Change is -0.001122205016197 Root 82 : 10.521198063209969 Change is 0.002109942283635 Root 83 : 10.550908812812406 Change is -0.000874226519175 Root 84 : 10.593444224460786 Change is -0.000437529004334 Root 85 : 10.602755910234659 Change is -0.041522383268924 Root 86 : 10.641297110434738 Change is 0.000001316341605 Root 87 : 10.697555535974756 Change is -0.000023842321334 Root 88 : 10.715934078487773 Change is 0.002133256608453 Root 89 : 10.735307053890862 Change is -0.000299655530061 Root 90 : 10.761855846773477 Change is -0.002040804831825 Root 91 : 10.769797101692404 Change is -0.000026241449595 Root 92 : 10.788873814874076 Change is -0.000817023894645 Root 93 : 10.814298270234655 Change is -0.002642375766341 Root 94 : 10.852758495820149 Change is -0.001161799054421 Root 95 : 10.879068573581723 Change is -0.000626696309179 Root 96 : 10.897704821738390 Change is -0.001475782753560 Root 97 : 10.928244092957117 Change is -0.000946079132986 Root 98 : 10.936886539719620 Change is -0.000193654287933 Root 99 : 10.941676341050256 Change is -0.000220507606198 Root 100 : 11.007223863907257 Change is -0.001059013513743 Iteration 5 Dimension 531 NMult 1331 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.003073364653229 Root 46 not converged, maximum delta is 0.003715470608149 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.003026070535846 Root 62 not converged, maximum delta is 0.002681064345236 Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.001296322237169 Root 67 not converged, maximum delta is 0.001796629897521 Root 68 not converged, maximum delta is 0.211452175506812 Root 69 not converged, maximum delta is 0.153712286234493 Root 70 not converged, maximum delta is 0.110064198819460 Root 71 not converged, maximum delta is 0.081587222218271 Root 72 not converged, maximum delta is 0.006086204276564 New state 73 was old state 78 Root 73 not converged, maximum delta is 0.045880641979768 New state 74 was old state 73 Root 74 not converged, maximum delta is 0.009630266380913 New state 75 was old state 74 Root 75 not converged, maximum delta is 0.006927857194159 New state 76 was old state 75 Root 76 not converged, maximum delta is 0.007167684256571 New state 77 was old state 76 Root 77 not converged, maximum delta is 0.003125715417158 New state 78 was old state 77 Root 78 not converged, maximum delta is 0.002222694359361 Root 79 not converged, maximum delta is 0.045921842273782 Root 80 not converged, maximum delta is 0.015431760582575 Root 81 not converged, maximum delta is 0.002972409312987 Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.006372075564863 Root 85 not converged, maximum delta is 0.005901789171523 Root 86 has converged. Root 87 has converged. Root 88 not converged, maximum delta is 0.005838950217539 Root 89 not converged, maximum delta is 0.002546807263612 Root 90 not converged, maximum delta is 0.001779527119828 Root 91 has converged. Root 92 not converged, maximum delta is 0.001505069976013 Root 93 has converged. Root 94 not converged, maximum delta is 0.001297473481447 Root 95 not converged, maximum delta is 0.002087419412529 Root 96 not converged, maximum delta is 0.003408611903320 Root 97 not converged, maximum delta is 0.005068202391946 Root 98 not converged, maximum delta is 0.001379530944765 Root 99 not converged, maximum delta is 0.003981575811928 Root 100 not converged, maximum delta is 0.037392099250052 Excitation Energies [eV] at current iteration: Root 1 : 0.065709508679374 Change is -0.000000040802010 Root 2 : 0.093699595128622 Change is -0.000009944369300 Root 3 : 0.403882823066205 Change is -0.000000047913737 Root 4 : 3.030000188991888 Change is -0.000014304848738 Root 5 : 3.300081125135391 Change is -0.000011038638417 Root 6 : 3.327896652792120 Change is -0.000001309744843 Root 7 : 3.357002392688026 Change is -0.000002628695754 Root 8 : 3.434423715243989 Change is -0.000000197775007 Root 9 : 4.627812067682826 Change is -0.000000006855939 Root 10 : 5.091130152939890 Change is -0.000000013368064 Root 11 : 5.135705280535538 Change is -0.000000018750364 Root 12 : 5.516335024229539 Change is -0.000000304448101 Root 13 : 5.584317797813159 Change is -0.000000316643723 Root 14 : 5.594825189117872 Change is -0.000000089888135 Root 15 : 5.617807668975649 Change is -0.000003559735870 Root 16 : 6.229887086020260 Change is -0.000000011854534 Root 17 : 6.440417703328430 Change is -0.000000084093948 Root 18 : 6.498533178318556 Change is -0.000000020477025 Root 19 : 7.118388923047371 Change is -0.000000116805950 Root 20 : 7.261205441209167 Change is -0.000000093715592 Root 21 : 7.305785262158680 Change is -0.000000073367164 Root 22 : 7.487017257758577 Change is -0.000000170747382 Root 23 : 7.677075397706475 Change is -0.000000084008922 Root 24 : 7.683314968280905 Change is -0.000000053975322 Root 25 : 7.734441673736126 Change is -0.000000333739679 Root 26 : 7.901540119756525 Change is -0.000000203787914 Root 27 : 7.995121774360245 Change is -0.000001548959756 Root 28 : 8.134134919212093 Change is -0.000000052522625 Root 29 : 8.159395413253328 Change is -0.000000064237692 Root 30 : 8.223467841163506 Change is -0.000000400146989 Root 31 : 8.241417598563302 Change is -0.000002612951152 Root 32 : 8.490132730896716 Change is -0.000000137795509 Root 33 : 8.568076702956136 Change is -0.000000171104137 Root 34 : 8.654345645030929 Change is -0.000000110844155 Root 35 : 8.685054119646143 Change is -0.000000245443799 Root 36 : 8.740078551308414 Change is -0.000000810533739 Root 37 : 8.808328864582842 Change is -0.000000714125883 Root 38 : 8.945223055201105 Change is -0.000002796087957 Root 39 : 8.969131358140487 Change is -0.000004811385480 Root 40 : 9.037104640477084 Change is -0.000005211851471 Root 41 : 9.053357476707991 Change is -0.000010824586493 Root 42 : 9.162602095049447 Change is -0.000003162759673 Root 43 : 9.302043931874088 Change is -0.000003713933990 Root 44 : 9.311166585154799 Change is -0.000000646946013 Root 45 : 9.344856042173165 Change is -0.000010249032121 Root 46 : 9.346586667804351 Change is -0.000015445232360 Root 47 : 9.375790729446667 Change is -0.000000335883460 Root 48 : 9.408146538695924 Change is -0.000000962560952 Root 49 : 9.465235507187108 Change is -0.000001664360023 Root 50 : 9.532638380651740 Change is -0.000002357281091 Root 51 : 9.603757765014219 Change is -0.000010856393702 Root 52 : 9.642892090773973 Change is -0.000024788166915 Root 53 : 9.672578531404159 Change is -0.000006114729905 Root 54 : 9.680766291823874 Change is -0.000000782760026 Root 55 : 9.704457917705309 Change is -0.000003120487438 Root 56 : 9.765657108255589 Change is -0.000004619858542 Root 57 : 9.811256244472981 Change is -0.000008148178444 Root 58 : 9.840514609632049 Change is -0.000003404996866 Root 59 : 9.877097423430815 Change is -0.000048531606944 Root 60 : 9.883645278613802 Change is -0.000005067077866 Root 61 : 9.979827754066621 Change is -0.000302521903953 Root 62 : 9.985637016975348 Change is -0.000031276944027 Root 63 : 10.014482117288660 Change is -0.000028204833741 Root 64 : 10.071654467202526 Change is -0.000040212748511 Root 65 : 10.096801332008738 Change is -0.000024565106732 Root 66 : 10.107785685793228 Change is -0.000025650026637 Root 67 : 10.127379321061227 Change is -0.001250982361219 Root 68 : 10.231102550107353 Change is -0.014712431164271 Root 69 : 10.246970410541326 Change is -0.001004640635842 Root 70 : 10.270322834630775 Change is -0.003077434445567 Root 71 : 10.277429904974293 Change is -0.001671156488512 Root 72 : 10.303305905819201 Change is -0.000010401397418 Root 73 : 10.310299090449579 Change is -0.102282320501307 Root 74 : 10.313139292354728 Change is -0.000043111074372 Root 75 : 10.329752967927314 Change is -0.000285322770643 Root 76 : 10.340757721047183 Change is -0.000122264532246 Root 77 : 10.355798140581124 Change is -0.000027388205796 Root 78 : 10.405476362439792 Change is -0.000146254603262 Root 79 : 10.417579152855851 Change is -0.000238798793521 Root 80 : 10.442232884500822 Change is -0.000540313363692 Root 81 : 10.457962197360237 Change is -0.000035339586611 Root 82 : 10.521079102880334 Change is -0.000118960329634 Root 83 : 10.550883095435685 Change is -0.000025717376720 Root 84 : 10.593374869370962 Change is -0.000069355089824 Root 85 : 10.602308240957804 Change is -0.000447669276856 Root 86 : 10.641293508236986 Change is -0.000003602197753 Root 87 : 10.697554019623299 Change is -0.000001516351456 Root 88 : 10.715509248750237 Change is -0.000424829737537 Root 89 : 10.735180746104353 Change is -0.000126307786509 Root 90 : 10.761781148106097 Change is -0.000074698667379 Root 91 : 10.769792720007620 Change is -0.000004381684784 Root 92 : 10.788712804489508 Change is -0.000161010384569 Root 93 : 10.814207576324080 Change is -0.000090693910576 Root 94 : 10.852573049583105 Change is -0.000185446237045 Root 95 : 10.878815407483724 Change is -0.000253166097998 Root 96 : 10.897433140928040 Change is -0.000271680810349 Root 97 : 10.927790501064438 Change is -0.000453591892680 Root 98 : 10.936870601457651 Change is -0.000015938261969 Root 99 : 10.941523930763351 Change is -0.000152410286905 Root 100 : 11.006826751377025 Change is -0.000397112530233 Iteration 6 Dimension 564 NMult 1364 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.002581324480498 Root 69 has converged. Root 70 not converged, maximum delta is 0.010063207957635 Root 71 not converged, maximum delta is 0.005488669474874 New state 72 was old state 73 Root 72 not converged, maximum delta is 0.115621611136871 New state 73 was old state 72 Root 73 not converged, maximum delta is 0.050119915735061 Root 74 not converged, maximum delta is 0.007150630381048 Root 75 not converged, maximum delta is 0.001200672000465 Root 76 not converged, maximum delta is 0.001596403693144 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.010067379810503 Excitation Energies [eV] at current iteration: Root 1 : 0.065709505202151 Change is -0.000000003477223 Root 2 : 0.093699535846352 Change is -0.000000059282270 Root 3 : 0.403882814920373 Change is -0.000000008145832 Root 4 : 3.029999932365958 Change is -0.000000256625930 Root 5 : 3.300081016942802 Change is -0.000000108192589 Root 6 : 3.327896640050418 Change is -0.000000012741702 Root 7 : 3.357002361884774 Change is -0.000000030803252 Root 8 : 3.434423711097458 Change is -0.000000004146532 Root 9 : 4.627812063665045 Change is -0.000000004017781 Root 10 : 5.091130144100766 Change is -0.000000008839123 Root 11 : 5.135705274227917 Change is -0.000000006307621 Root 12 : 5.516334973530952 Change is -0.000000050698586 Root 13 : 5.584317683213783 Change is -0.000000114599376 Root 14 : 5.594825155801537 Change is -0.000000033316334 Root 15 : 5.617807637272421 Change is -0.000000031703227 Root 16 : 6.229887080905622 Change is -0.000000005114638 Root 17 : 6.440417667543099 Change is -0.000000035785331 Root 18 : 6.498533166818495 Change is -0.000000011500061 Root 19 : 7.118388907234555 Change is -0.000000015812816 Root 20 : 7.261205423369319 Change is -0.000000017839848 Root 21 : 7.305785248443275 Change is -0.000000013715405 Root 22 : 7.487017184819716 Change is -0.000000072938861 Root 23 : 7.677075392845839 Change is -0.000000004860636 Root 24 : 7.683314960545241 Change is -0.000000007735664 Root 25 : 7.734441624862860 Change is -0.000000048873266 Root 26 : 7.901540095032750 Change is -0.000000024723774 Root 27 : 7.995120777681942 Change is -0.000000996678304 Root 28 : 8.134134900237926 Change is -0.000000018974167 Root 29 : 8.159395402654670 Change is -0.000000010598658 Root 30 : 8.223467807318654 Change is -0.000000033844851 Root 31 : 8.241417507220481 Change is -0.000000091342820 Root 32 : 8.490132707763605 Change is -0.000000023133111 Root 33 : 8.568076680074640 Change is -0.000000022881495 Root 34 : 8.654345616794066 Change is -0.000000028236864 Root 35 : 8.685054088070343 Change is -0.000000031575799 Root 36 : 8.740078487951729 Change is -0.000000063356686 Root 37 : 8.808328804890023 Change is -0.000000059692820 Root 38 : 8.945222802300588 Change is -0.000000252900517 Root 39 : 8.969131070025778 Change is -0.000000288114708 Root 40 : 9.037104427601230 Change is -0.000000212875854 Root 41 : 9.053357196563809 Change is -0.000000280144183 Root 42 : 9.162601904093581 Change is -0.000000190955865 Root 43 : 9.302043728307003 Change is -0.000000203567084 Root 44 : 9.311166560782549 Change is -0.000000024372250 Root 45 : 9.344855440219270 Change is -0.000000601953895 Root 46 : 9.346585745121041 Change is -0.000000922683310 Root 47 : 9.375790709536252 Change is -0.000000019910416 Root 48 : 9.408146449239423 Change is -0.000000089456502 Root 49 : 9.465235364857847 Change is -0.000000142329260 Root 50 : 9.532638230507230 Change is -0.000000150144511 Root 51 : 9.603757238138865 Change is -0.000000526875354 Root 52 : 9.642889744365718 Change is -0.000002346408254 Root 53 : 9.672578271640287 Change is -0.000000259763872 Root 54 : 9.680766194918654 Change is -0.000000096905221 Root 55 : 9.704457672642540 Change is -0.000000245062770 Root 56 : 9.765656769107137 Change is -0.000000339148453 Root 57 : 9.811255656214477 Change is -0.000000588258502 Root 58 : 9.840514431886501 Change is -0.000000177745547 Root 59 : 9.877093048397018 Change is -0.000004375033795 Root 60 : 9.883644817456760 Change is -0.000000461157041 Root 61 : 9.979798950980756 Change is -0.000028803085864 Root 62 : 9.985634499523377 Change is -0.000002517451970 Root 63 : 10.014480101001508 Change is -0.000002016287151 Root 64 : 10.071652198723610 Change is -0.000002268478916 Root 65 : 10.096799372457310 Change is -0.000001959551428 Root 66 : 10.107783492717113 Change is -0.000002193076117 Root 67 : 10.127298841498943 Change is -0.000080479562284 Root 68 : 10.230247538250969 Change is -0.000855011856385 Root 69 : 10.246948719421708 Change is -0.000021691119619 Root 70 : 10.269909233299794 Change is -0.000413601330982 Root 71 : 10.277298654074398 Change is -0.000131250899894 Root 72 : 10.302534663496436 Change is -0.007764426953142 Root 73 : 10.303354214045877 Change is 0.000048308226675 Root 74 : 10.313130979977911 Change is -0.000008312376818 Root 75 : 10.329732670894064 Change is -0.000020297033251 Root 76 : 10.340735091961568 Change is -0.000022629085616 Root 77 : 10.355794473022803 Change is -0.000003667558322 Root 78 : 10.405460405489951 Change is -0.000015956949841 Root 79 : 10.417569217785427 Change is -0.000009935070423 Root 80 : 10.442178793168461 Change is -0.000054091332361 Root 81 : 10.457959342815622 Change is -0.000002854544615 Root 82 : 10.521066568208374 Change is -0.000012534671960 Root 83 : 10.550880798640854 Change is -0.000002296794832 Root 84 : 10.593368471043412 Change is -0.000006398327549 Root 85 : 10.602283883559117 Change is -0.000024357398687 Root 86 : 10.641293183965351 Change is -0.000000324271636 Root 87 : 10.697553873852295 Change is -0.000000145771004 Root 88 : 10.715477165204952 Change is -0.000032083545286 Root 89 : 10.735164400694586 Change is -0.000016345409768 Root 90 : 10.761777035614958 Change is -0.000004112491139 Root 91 : 10.769792244909933 Change is -0.000000475097688 Root 92 : 10.788693944568216 Change is -0.000018859921292 Root 93 : 10.814203863767830 Change is -0.000003712556249 Root 94 : 10.852554239355474 Change is -0.000018810227630 Root 95 : 10.878773563554278 Change is -0.000041843929448 Root 96 : 10.897402856110835 Change is -0.000030284817206 Root 97 : 10.927716523911249 Change is -0.000073977153187 Root 98 : 10.936868559891831 Change is -0.000002041565820 Root 99 : 10.941501078244341 Change is -0.000022852519009 Root 100 : 11.006741822412156 Change is -0.000084928964868 Iteration 7 Dimension 573 NMult 1373 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.058248817113863 Root 73 not converged, maximum delta is 0.026560263030791 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.001452773588150 Excitation Energies [eV] at current iteration: Root 1 : 0.065709504346744 Change is -0.000000000855407 Root 2 : 0.093699534377051 Change is -0.000000001469301 Root 3 : 0.403882813215160 Change is -0.000000001705212 Root 4 : 3.029999768400505 Change is -0.000000163965453 Root 5 : 3.300081015513722 Change is -0.000000001429080 Root 6 : 3.327896639610994 Change is -0.000000000439424 Root 7 : 3.357002361352709 Change is -0.000000000532065 Root 8 : 3.434423710422774 Change is -0.000000000674684 Root 9 : 4.627812063253062 Change is -0.000000000411983 Root 10 : 5.091130141600725 Change is -0.000000002500042 Root 11 : 5.135705272765530 Change is -0.000000001462387 Root 12 : 5.516334968963333 Change is -0.000000004567620 Root 13 : 5.584317650791470 Change is -0.000000032422313 Root 14 : 5.594825145556656 Change is -0.000000010244882 Root 15 : 5.617807630581977 Change is -0.000000006690444 Root 16 : 6.229887079612768 Change is -0.000000001292855 Root 17 : 6.440417656315489 Change is -0.000000011227610 Root 18 : 6.498533164307784 Change is -0.000000002510710 Root 19 : 7.118388905550161 Change is -0.000000001684395 Root 20 : 7.261205420951473 Change is -0.000000002417846 Root 21 : 7.305785245612806 Change is -0.000000002830470 Root 22 : 7.487017162338910 Change is -0.000000022480806 Root 23 : 7.677075392548449 Change is -0.000000000297390 Root 24 : 7.683314959062962 Change is -0.000000001482279 Root 25 : 7.734441619463231 Change is -0.000000005399629 Root 26 : 7.901540092660285 Change is -0.000000002372466 Root 27 : 7.995120740419254 Change is -0.000000037262688 Root 28 : 8.134134898125122 Change is -0.000000002112804 Root 29 : 8.159395401183463 Change is -0.000000001471207 Root 30 : 8.223467803808390 Change is -0.000000003510265 Root 31 : 8.241417505831059 Change is -0.000000001389422 Root 32 : 8.490132702085280 Change is -0.000000005678325 Root 33 : 8.568076677978304 Change is -0.000000002096336 Root 34 : 8.654345611960039 Change is -0.000000004834027 Root 35 : 8.685054083987870 Change is -0.000000004082474 Root 36 : 8.740078481597298 Change is -0.000000006354432 Root 37 : 8.808328797773555 Change is -0.000000007116467 Root 38 : 8.945222776736854 Change is -0.000000025563733 Root 39 : 8.969131060607785 Change is -0.000000009417994 Root 40 : 9.037104422303477 Change is -0.000000005297754 Root 41 : 9.053357178994233 Change is -0.000000017569574 Root 42 : 9.162601902653712 Change is -0.000000001439869 Root 43 : 9.302043722388214 Change is -0.000000005918789 Root 44 : 9.311166559980720 Change is -0.000000000801828 Root 45 : 9.344855432987565 Change is -0.000000007231706 Root 46 : 9.346585730126032 Change is -0.000000014995009 Root 47 : 9.375790707847553 Change is -0.000000001688698 Root 48 : 9.408146444917456 Change is -0.000000004321966 Root 49 : 9.465235354257532 Change is -0.000000010600315 Root 50 : 9.532638221906481 Change is -0.000000008600749 Root 51 : 9.603757218272545 Change is -0.000000019866321 Root 52 : 9.642889558142695 Change is -0.000000186223024 Root 53 : 9.672578260245322 Change is -0.000000011394966 Root 54 : 9.680766183254462 Change is -0.000000011664191 Root 55 : 9.704457637055953 Change is -0.000000035586588 Root 56 : 9.765656746178959 Change is -0.000000022928177 Root 57 : 9.811255629608288 Change is -0.000000026606190 Root 58 : 9.840514417091768 Change is -0.000000014794733 Root 59 : 9.877092712714767 Change is -0.000000335682253 Root 60 : 9.883644779040321 Change is -0.000000038416439 Root 61 : 9.979796736598860 Change is -0.000002214381897 Root 62 : 9.985634390889198 Change is -0.000000108634180 Root 63 : 10.014479966146590 Change is -0.000000134854919 Root 64 : 10.071652145496598 Change is -0.000000053227012 Root 65 : 10.096799242668924 Change is -0.000000129788386 Root 66 : 10.107783352969250 Change is -0.000000139747863 Root 67 : 10.127297206897945 Change is -0.000001634600998 Root 68 : 10.230173511320560 Change is -0.000074026930409 Root 69 : 10.246947310292954 Change is -0.000001409128754 Root 70 : 10.269867161563825 Change is -0.000042071735969 Root 71 : 10.277285165851572 Change is -0.000013488222827 Root 72 : 10.301859779938503 Change is -0.000674883557934 Root 73 : 10.303333691734444 Change is -0.000020522311431 Root 74 : 10.313130337999892 Change is -0.000000641978018 Root 75 : 10.329730607654222 Change is -0.000002063239842 Root 76 : 10.340732903123854 Change is -0.000002188837713 Root 77 : 10.355794385953523 Change is -0.000000087069279 Root 78 : 10.405459617249059 Change is -0.000000788240890 Root 79 : 10.417568549231243 Change is -0.000000668554185 Root 80 : 10.442172813547190 Change is -0.000005979621270 Root 81 : 10.457959224537616 Change is -0.000000118278006 Root 82 : 10.521065197190342 Change is -0.000001371018031 Root 83 : 10.550880706987984 Change is -0.000000091652870 Root 84 : 10.593368233289848 Change is -0.000000237753566 Root 85 : 10.602281580532834 Change is -0.000002303026282 Root 86 : 10.641293165554190 Change is -0.000000018411160 Root 87 : 10.697553872025985 Change is -0.000000001826311 Root 88 : 10.715474612596704 Change is -0.000002552608247 Root 89 : 10.735163573242444 Change is -0.000000827452141 Root 90 : 10.761776742532970 Change is -0.000000293081989 Root 91 : 10.769792229064381 Change is -0.000000015845552 Root 92 : 10.788693089281344 Change is -0.000000855286872 Root 93 : 10.814203648401765 Change is -0.000000215366065 Root 94 : 10.852553881096197 Change is -0.000000358259278 Root 95 : 10.878771904741873 Change is -0.000001658812404 Root 96 : 10.897402713866084 Change is -0.000000142244752 Root 97 : 10.927715458754793 Change is -0.000001065156456 Root 98 : 10.936868512432310 Change is -0.000000047459520 Root 99 : 10.941500708806961 Change is -0.000000369437382 Root 100 : 11.006725416992991 Change is -0.000016405419166 Iteration 8 Dimension 576 NMult 1376 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.003930905584928 Root 73 not converged, maximum delta is 0.001789699839046 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.065709504179900 Change is -0.000000000166844 Root 2 : 0.093699534067872 Change is -0.000000000309179 Root 3 : 0.403882811434204 Change is -0.000000001780956 Root 4 : 3.029999741669396 Change is -0.000000026731109 Root 5 : 3.300081015406288 Change is -0.000000000107434 Root 6 : 3.327896639494596 Change is -0.000000000116398 Root 7 : 3.357002361241837 Change is -0.000000000110871 Root 8 : 3.434423709051936 Change is -0.000000001370838 Root 9 : 4.627812062915720 Change is -0.000000000337342 Root 10 : 5.091130139322364 Change is -0.000000002278361 Root 11 : 5.135705272660942 Change is -0.000000000104589 Root 12 : 5.516334967433219 Change is -0.000000001530113 Root 13 : 5.584317642643664 Change is -0.000000008147806 Root 14 : 5.594825144084356 Change is -0.000000001472300 Root 15 : 5.617807616520569 Change is -0.000000014061408 Root 16 : 6.229887079291284 Change is -0.000000000321483 Root 17 : 6.440417648711639 Change is -0.000000007603850 Root 18 : 6.498533164083820 Change is -0.000000000223965 Root 19 : 7.118388903844885 Change is -0.000000001705276 Root 20 : 7.261205420459285 Change is -0.000000000492188 Root 21 : 7.305785245558500 Change is -0.000000000054305 Root 22 : 7.487017160012448 Change is -0.000000002326461 Root 23 : 7.677075392516974 Change is -0.000000000031475 Root 24 : 7.683314958972979 Change is -0.000000000089983 Root 25 : 7.734441613792897 Change is -0.000000005670335 Root 26 : 7.901540090529750 Change is -0.000000002130534 Root 27 : 7.995120735233260 Change is -0.000000005185994 Root 28 : 8.134134897918511 Change is -0.000000000206611 Root 29 : 8.159395401140525 Change is -0.000000000042938 Root 30 : 8.223467803540649 Change is -0.000000000267741 Root 31 : 8.241417505781055 Change is -0.000000000050005 Root 32 : 8.490132700212211 Change is -0.000000001873070 Root 33 : 8.568076676274119 Change is -0.000000001704186 Root 34 : 8.654345611254360 Change is -0.000000000705678 Root 35 : 8.685054083498814 Change is -0.000000000489055 Root 36 : 8.740078481354209 Change is -0.000000000243089 Root 37 : 8.808328796226416 Change is -0.000000001547140 Root 38 : 8.945222772152327 Change is -0.000000004584527 Root 39 : 8.969131058518691 Change is -0.000000002089093 Root 40 : 9.037104421892344 Change is -0.000000000411133 Root 41 : 9.053357173876270 Change is -0.000000005117964 Root 42 : 9.162601901144905 Change is -0.000000001508807 Root 43 : 9.302043720840075 Change is -0.000000001548140 Root 44 : 9.311166559585757 Change is -0.000000000394963 Root 45 : 9.344855432370705 Change is -0.000000000616859 Root 46 : 9.346585727926445 Change is -0.000000002199587 Root 47 : 9.375790707801706 Change is -0.000000000045848 Root 48 : 9.408146444463229 Change is -0.000000000454227 Root 49 : 9.465235351121864 Change is -0.000000003135669 Root 50 : 9.532638220331057 Change is -0.000000001575423 Root 51 : 9.603757209745702 Change is -0.000000008526843 Root 52 : 9.642889556335687 Change is -0.000000001807008 Root 53 : 9.672578258129290 Change is -0.000000002116032 Root 54 : 9.680766181238715 Change is -0.000000002015747 Root 55 : 9.704457629275822 Change is -0.000000007780129 Root 56 : 9.765656743476063 Change is -0.000000002702896 Root 57 : 9.811255629195392 Change is -0.000000000412896 Root 58 : 9.840514416735118 Change is -0.000000000356649 Root 59 : 9.877092711061842 Change is -0.000000001652924 Root 60 : 9.883644778541177 Change is -0.000000000499144 Root 61 : 9.979796720576587 Change is -0.000000016022273 Root 62 : 9.985634387950546 Change is -0.000000002938651 Root 63 : 10.014479950929760 Change is -0.000000015216830 Root 64 : 10.071652142093191 Change is -0.000000003403407 Root 65 : 10.096799240678736 Change is -0.000000001990189 Root 66 : 10.107783336481493 Change is -0.000000016487758 Root 67 : 10.127296874999503 Change is -0.000000331898441 Root 68 : 10.230171410036155 Change is -0.000002101284405 Root 69 : 10.246947294882577 Change is -0.000000015410376 Root 70 : 10.269866267735365 Change is -0.000000893828459 Root 71 : 10.277284626080409 Change is -0.000000539771163 Root 72 : 10.301771570123627 Change is -0.000088209814877 Root 73 : 10.303332341874288 Change is -0.000001349860156 Root 74 : 10.313130316029200 Change is -0.000000021970693 Root 75 : 10.329730541655682 Change is -0.000000065998539 Root 76 : 10.340732817084870 Change is -0.000000086038984 Root 77 : 10.355794376672899 Change is -0.000000009280624 Root 78 : 10.405459613708755 Change is -0.000000003540305 Root 79 : 10.417568544546933 Change is -0.000000004684310 Root 80 : 10.442172566953069 Change is -0.000000246594121 Root 81 : 10.457959221991148 Change is -0.000000002546468 Root 82 : 10.521065138289822 Change is -0.000000058900520 Root 83 : 10.550880684304053 Change is -0.000000022683931 Root 84 : 10.593368214980027 Change is -0.000000018309821 Root 85 : 10.602281472509226 Change is -0.000000108023609 Root 86 : 10.641293160364857 Change is -0.000000005189333 Root 87 : 10.697553871658217 Change is -0.000000000367767 Root 88 : 10.715474375334995 Change is -0.000000237261710 Root 89 : 10.735163530511254 Change is -0.000000042731190 Root 90 : 10.761776733691047 Change is -0.000000008841922 Root 91 : 10.769792227966498 Change is -0.000000001097883 Root 92 : 10.788693028391087 Change is -0.000000060890256 Root 93 : 10.814203644570586 Change is -0.000000003831178 Root 94 : 10.852553861511632 Change is -0.000000019584565 Root 95 : 10.878771603502306 Change is -0.000000301239565 Root 96 : 10.897402648899629 Change is -0.000000064966454 Root 97 : 10.927715440567310 Change is -0.000000018187483 Root 98 : 10.936868506955673 Change is -0.000000005476639 Root 99 : 10.941500698131211 Change is -0.000000010675748 Root 100 : 11.006722407481659 Change is -0.000003009511331 Iteration 9 Dimension 578 NMult 1378 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.065709504075700 Change is -0.000000000104200 Root 2 : 0.093699533409179 Change is -0.000000000658693 Root 3 : 0.403882811194219 Change is -0.000000000239985 Root 4 : 3.029999739681156 Change is -0.000000001988240 Root 5 : 3.300081015257580 Change is -0.000000000148708 Root 6 : 3.327896639352281 Change is -0.000000000142314 Root 7 : 3.357002361043354 Change is -0.000000000198483 Root 8 : 3.434423708482199 Change is -0.000000000569737 Root 9 : 4.627812062439469 Change is -0.000000000476251 Root 10 : 5.091130138076361 Change is -0.000000001246003 Root 11 : 5.135705272628291 Change is -0.000000000032650 Root 12 : 5.516334967318000 Change is -0.000000000115219 Root 13 : 5.584317631094712 Change is -0.000000011548952 Root 14 : 5.594825142893495 Change is -0.000000001190861 Root 15 : 5.617807613666455 Change is -0.000000002854114 Root 16 : 6.229887079054858 Change is -0.000000000236427 Root 17 : 6.440417646845295 Change is -0.000000001866345 Root 18 : 6.498533163952199 Change is -0.000000000131620 Root 19 : 7.118388903415727 Change is -0.000000000429157 Root 20 : 7.261205420227090 Change is -0.000000000232195 Root 21 : 7.305785245500340 Change is -0.000000000058160 Root 22 : 7.487017159009107 Change is -0.000000001003341 Root 23 : 7.677075392498447 Change is -0.000000000018527 Root 24 : 7.683314958965539 Change is -0.000000000007439 Root 25 : 7.734441613787134 Change is -0.000000000005763 Root 26 : 7.901540089278384 Change is -0.000000001251367 Root 27 : 7.995120718900400 Change is -0.000000016332860 Root 28 : 8.134134897396651 Change is -0.000000000521860 Root 29 : 8.159395401107160 Change is -0.000000000033366 Root 30 : 8.223467803511634 Change is -0.000000000029016 Root 31 : 8.241417505701010 Change is -0.000000000080045 Root 32 : 8.490132700127798 Change is -0.000000000084412 Root 33 : 8.568076676126770 Change is -0.000000000147348 Root 34 : 8.654345611203340 Change is -0.000000000051021 Root 35 : 8.685054083432764 Change is -0.000000000066051 Root 36 : 8.740078481255797 Change is -0.000000000098411 Root 37 : 8.808328796140568 Change is -0.000000000085847 Root 38 : 8.945222767136199 Change is -0.000000005016128 Root 39 : 8.969131057933529 Change is -0.000000000585163 Root 40 : 9.037104421831893 Change is -0.000000000060450 Root 41 : 9.053357173706310 Change is -0.000000000169959 Root 42 : 9.162601901032666 Change is -0.000000000112239 Root 43 : 9.302043720547394 Change is -0.000000000292681 Root 44 : 9.311166559291216 Change is -0.000000000294542 Root 45 : 9.344855432319186 Change is -0.000000000051520 Root 46 : 9.346585727784889 Change is -0.000000000141555 Root 47 : 9.375790707642562 Change is -0.000000000159144 Root 48 : 9.408146444114776 Change is -0.000000000348453 Root 49 : 9.465235349723226 Change is -0.000000001398638 Root 50 : 9.532638216686665 Change is -0.000000003644391 Root 51 : 9.603757209618774 Change is -0.000000000126927 Root 52 : 9.642889556262869 Change is -0.000000000072817 Root 53 : 9.672578258072999 Change is -0.000000000056292 Root 54 : 9.680766181129352 Change is -0.000000000109363 Root 55 : 9.704457628441668 Change is -0.000000000834154 Root 56 : 9.765656743323282 Change is -0.000000000152782 Root 57 : 9.811255627906196 Change is -0.000000001289196 Root 58 : 9.840514416690274 Change is -0.000000000044845 Root 59 : 9.877092710969491 Change is -0.000000000092351 Root 60 : 9.883644778499368 Change is -0.000000000041809 Root 61 : 9.979796720166799 Change is -0.000000000409787 Root 62 : 9.985634387743373 Change is -0.000000000207173 Root 63 : 10.014479950324480 Change is -0.000000000605281 Root 64 : 10.071652141822153 Change is -0.000000000271040 Root 65 : 10.096799240622966 Change is -0.000000000055770 Root 66 : 10.107783334684322 Change is -0.000000001797170 Root 67 : 10.127296867578186 Change is -0.000000007421317 Root 68 : 10.230171260591433 Change is -0.000000149444722 Root 69 : 10.246947291244776 Change is -0.000000003637802 Root 70 : 10.269866252067924 Change is -0.000000015667441 Root 71 : 10.277284593871286 Change is -0.000000032209121 Root 72 : 10.301764977077806 Change is -0.000006593045821 Root 73 : 10.303332251728667 Change is -0.000000090145621 Root 74 : 10.313130315278174 Change is -0.000000000751026 Root 75 : 10.329730539274928 Change is -0.000000002380755 Root 76 : 10.340732812268065 Change is -0.000000004816805 Root 77 : 10.355794376594398 Change is -0.000000000078501 Root 78 : 10.405459610400658 Change is -0.000000003308096 Root 79 : 10.417568543497829 Change is -0.000000001049104 Root 80 : 10.442172561771905 Change is -0.000000005181163 Root 81 : 10.457959220890519 Change is -0.000000001100629 Root 82 : 10.521065138011210 Change is -0.000000000278612 Root 83 : 10.550880683628913 Change is -0.000000000675140 Root 84 : 10.593368212481668 Change is -0.000000002498359 Root 85 : 10.602281461497087 Change is -0.000000011012139 Root 86 : 10.641293159721448 Change is -0.000000000643408 Root 87 : 10.697553870565649 Change is -0.000000001092569 Root 88 : 10.715474364944418 Change is -0.000000010390578 Root 89 : 10.735163529307464 Change is -0.000000001203791 Root 90 : 10.761776732992937 Change is -0.000000000698110 Root 91 : 10.769792227697121 Change is -0.000000000269377 Root 92 : 10.788693026412087 Change is -0.000000001979001 Root 93 : 10.814203638675957 Change is -0.000000005894630 Root 94 : 10.852553860290682 Change is -0.000000001220951 Root 95 : 10.878771602058057 Change is -0.000000001444250 Root 96 : 10.897402641071418 Change is -0.000000007828211 Root 97 : 10.927715433926148 Change is -0.000000006641163 Root 98 : 10.936868505868624 Change is -0.000000001087048 Root 99 : 10.941500694721801 Change is -0.000000003409411 Root 100 : 11.006722397479829 Change is -0.000000010001831 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 -0.0025 0.0111 0.0119 0.0000 2 -0.0009 -0.0010 0.0083 0.0000 3 -0.0001 -0.0007 -0.0006 0.0000 4 0.0043 -0.0068 -0.0044 0.0000 5 0.0834 0.1115 0.1597 0.0036 6 -0.0019 -0.0070 -0.0294 0.0001 7 0.1071 0.3246 0.5476 0.0343 8 0.2474 -0.6053 -0.6194 0.0683 9 -0.0273 -0.1749 -0.1796 0.0072 10 -0.2512 1.0976 0.2303 0.1648 11 -0.0529 0.3666 -1.1380 0.1802 12 0.0579 0.0016 0.0196 0.0005 13 0.0273 0.0327 0.0548 0.0007 14 -0.0367 -0.0282 0.0381 0.0005 15 0.0122 -0.0615 -0.0078 0.0005 16 -0.1540 0.0573 -0.1132 0.0061 17 -0.0452 2.0828 -1.4956 1.0378 18 -0.1335 0.4323 1.1588 0.2464 19 -0.0369 -0.8038 0.5466 0.1650 20 0.1651 -0.8092 -1.0817 0.3295 21 -0.0313 0.4286 0.4792 0.0742 22 0.0567 -0.1069 -0.1053 0.0047 23 -0.0485 0.2368 0.2716 0.0249 24 -0.0005 -0.0815 -0.1286 0.0044 25 -0.2092 0.1935 -0.1689 0.0208 26 0.0513 -0.4369 -0.6229 0.1126 27 0.0185 0.0269 0.0806 0.0015 28 0.0399 -0.1464 -0.1119 0.0071 29 -0.0040 0.1310 0.0807 0.0047 30 0.3313 0.0565 0.0315 0.0230 31 -0.0616 -0.1898 0.2571 0.0214 32 -0.0618 0.2104 0.2942 0.0280 33 -0.0232 0.0402 0.0792 0.0018 34 -0.0039 0.0222 0.3365 0.0241 35 0.1531 -0.2960 0.3149 0.0447 36 0.0567 -0.6025 0.3045 0.0983 37 -0.1356 0.2973 -0.3911 0.0561 38 -0.1324 -0.5036 -0.5560 0.1272 39 -0.5970 -0.3141 -0.4032 0.1357 40 0.0853 0.1449 -0.1408 0.0107 41 -0.0498 0.1125 -0.0680 0.0044 42 0.0114 -0.0857 -0.1359 0.0058 43 0.0695 -0.0856 0.0897 0.0046 44 0.0114 -0.0448 0.0488 0.0010 45 0.1233 -0.1484 0.1075 0.0112 46 -0.0950 0.1696 -0.1226 0.0121 47 0.0396 0.0479 -0.0499 0.0015 48 0.0067 -0.1391 -0.1858 0.0124 49 0.0113 -0.1466 -0.0925 0.0070 50 -0.0241 0.0329 -0.1411 0.0050 51 -0.2855 0.2194 -0.2425 0.0443 52 -0.0040 -0.1090 0.0512 0.0034 53 -0.0467 0.3043 0.4658 0.0739 54 -0.1329 0.1174 0.0424 0.0079 55 0.0217 -0.3183 0.2422 0.0382 56 0.0668 -0.2032 0.2177 0.0223 57 0.1692 -0.2528 -0.4027 0.0612 58 0.1694 0.0117 -0.0935 0.0091 59 -0.7146 0.4556 0.0712 0.1750 60 0.1574 0.0128 0.0566 0.0068 61 0.8952 -0.0704 0.1638 0.2037 62 0.6610 -0.4826 -0.5904 0.2491 63 -0.5847 -0.1255 0.4019 0.1274 64 0.1113 -0.1081 -0.2140 0.0172 65 0.0235 -0.0034 0.3089 0.0237 66 -0.0608 -0.0744 0.0440 0.0028 67 -0.1030 0.0820 0.1605 0.0107 68 0.1277 0.0104 0.1448 0.0094 69 0.1201 0.0022 -0.1014 0.0062 70 -0.3723 0.0168 -0.1248 0.0389 71 -0.2597 0.4079 -0.1000 0.0614 72 0.0817 -0.1963 -0.0816 0.0131 73 0.0211 -0.0224 0.0204 0.0003 74 -0.0255 -0.1966 0.0686 0.0111 75 0.0867 -0.0212 -0.0296 0.0022 76 -0.0308 0.1572 0.2411 0.0212 77 -0.0609 -0.1820 0.1969 0.0192 78 0.1042 0.3231 -0.4506 0.0811 79 -0.0706 0.4146 0.0539 0.0459 80 0.0777 -0.1682 0.2897 0.0302 81 0.0011 0.0630 0.3915 0.0403 82 0.1623 0.1258 0.0012 0.0109 83 -0.0219 -0.1957 0.1015 0.0127 84 -0.2593 0.4245 0.2765 0.0841 85 -0.0909 0.0158 0.0592 0.0031 86 0.0812 -0.0743 -0.0023 0.0032 87 -0.0686 0.0131 -0.0472 0.0019 88 -0.7448 -0.0452 -0.7049 0.2766 89 -0.3721 0.1174 0.1529 0.0462 90 -0.0095 0.0248 0.0083 0.0002 91 0.0305 0.0308 0.0491 0.0011 92 -0.0070 -0.2098 -0.1916 0.0213 93 -0.7008 -0.3019 0.5292 0.2285 94 -0.0147 -0.2806 -0.3875 0.0609 95 -0.2726 0.1565 0.0358 0.0267 96 -0.0002 -0.0921 -0.1797 0.0109 97 -0.0222 -0.3587 -0.4828 0.0970 98 -0.1124 -0.0068 0.0833 0.0053 99 0.1900 -0.1761 -0.3368 0.0484 100 -0.1292 -0.0529 0.1253 0.0095 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0016 -0.0172 -0.0117 0.1197 2 0.0082 0.0131 -0.0156 0.0936 3 -0.0021 0.0086 0.0108 0.0088 4 0.0018 0.0011 -0.0009 0.0000 5 -0.0064 -0.0136 0.0093 0.0017 6 -0.0016 0.0040 0.0076 0.0004 7 -0.0122 -0.0108 0.0088 0.0018 8 -0.0081 -0.0057 0.0115 0.0012 9 0.0036 0.0193 0.0125 0.0021 10 0.0205 -0.0478 -0.0011 0.0097 11 0.0155 -0.0198 0.0579 0.0141 12 -0.0033 -0.0060 -0.0051 0.0002 13 -0.0038 0.0024 -0.0025 0.0001 14 0.0025 -0.0032 -0.0066 0.0002 15 0.0061 0.0028 -0.0034 0.0002 16 0.0088 0.0114 -0.0028 0.0006 17 0.0020 -0.1224 0.0938 0.0670 18 0.0030 -0.0224 -0.0707 0.0154 19 0.0143 0.0790 -0.0556 0.0243 20 -0.0097 0.0491 0.0725 0.0194 21 -0.0051 -0.0230 -0.0197 0.0023 22 -0.0040 -0.0006 0.0015 0.0000 23 0.0022 -0.0135 -0.0191 0.0013 24 0.0000 0.0072 0.0032 0.0001 25 0.0387 0.0013 0.0018 0.0035 26 -0.0023 0.0490 0.0618 0.0143 27 0.0008 -0.0202 -0.0200 0.0018 28 -0.0091 0.0210 0.0261 0.0027 29 0.0052 -0.0230 -0.0206 0.0022 30 -0.0652 -0.0478 0.0247 0.0158 31 0.0011 0.0280 -0.0467 0.0065 32 -0.0024 0.0529 0.0364 0.0088 33 0.0038 0.0097 0.0167 0.0008 34 0.0148 -0.0101 -0.0307 0.0026 35 0.0054 0.0176 -0.0211 0.0016 36 0.0350 0.0587 -0.0069 0.0098 37 -0.0224 0.0017 0.0374 0.0039 38 -0.0105 -0.0310 0.0042 0.0022 39 0.0447 0.0235 -0.0278 0.0067 40 -0.0178 -0.0316 0.0293 0.0044 41 0.0183 -0.0547 0.0508 0.0119 42 0.0028 -0.0066 0.0104 0.0003 43 0.0088 -0.0096 0.0091 0.0005 44 0.0049 0.0002 -0.0004 0.0000 45 0.0124 -0.0200 0.0351 0.0035 46 -0.0240 0.0329 -0.0291 0.0049 47 -0.0112 -0.0049 0.0147 0.0007 48 -0.0067 0.0039 -0.0084 0.0003 49 0.0163 -0.0262 -0.0190 0.0025 50 -0.0055 0.0038 -0.0093 0.0003 51 0.0399 -0.0316 0.0366 0.0074 52 0.0241 -0.0148 -0.0105 0.0017 53 0.0108 -0.0147 0.0105 0.0008 54 0.0179 -0.0106 -0.0083 0.0009 55 0.0287 0.0077 0.0240 0.0027 56 0.0289 0.0265 -0.0123 0.0031 57 -0.0242 -0.0038 0.0276 0.0025 58 -0.0168 -0.0203 0.0060 0.0014 59 0.0549 -0.0032 0.0425 0.0089 60 -0.0006 -0.0184 0.0028 0.0006 61 -0.0241 -0.0979 -0.0007 0.0185 62 -0.0550 0.0403 -0.0261 0.0097 63 0.0653 0.0684 -0.0199 0.0169 64 -0.0152 -0.0039 0.0111 0.0007 65 -0.0430 0.0093 -0.0086 0.0036 66 -0.0111 0.0033 -0.0056 0.0003 67 -0.0649 -0.0510 -0.0980 0.0294 68 -0.0894 -0.0380 -0.0891 0.0308 69 0.0163 -0.0013 0.0185 0.0011 70 -0.0222 -0.0200 0.0923 0.0166 71 0.0383 -0.0679 0.0337 0.0127 72 -0.0532 0.1382 0.0149 0.0390 73 0.0053 -0.0116 -0.0027 0.0003 74 0.0059 0.0608 -0.0429 0.0098 75 -0.0107 0.0059 -0.0032 0.0003 76 0.0028 -0.0218 -0.0565 0.0064 77 0.0061 0.0470 -0.0390 0.0066 78 -0.0095 -0.0536 0.0856 0.0179 79 0.0082 -0.0351 0.0133 0.0026 80 -0.0294 -0.0011 -0.0338 0.0035 81 -0.0191 0.0082 -0.0400 0.0035 82 -0.0660 -0.0669 0.0270 0.0165 83 0.0184 0.0356 -0.0342 0.0048 84 0.0198 -0.0135 -0.0430 0.0042 85 0.0188 -0.0071 0.0042 0.0007 86 -0.0099 0.0091 0.0149 0.0007 87 0.0071 -0.0018 -0.0146 0.0005 88 0.0733 -0.0070 -0.1131 0.0309 89 0.0736 -0.0184 0.0672 0.0174 90 -0.0059 -0.0039 0.0002 0.0001 91 -0.0088 -0.0002 0.0078 0.0002 92 -0.0286 0.0394 -0.0015 0.0040 93 -0.0749 0.0297 0.0702 0.0192 94 0.0368 0.0402 0.0319 0.0067 95 -0.0105 0.0017 0.0422 0.0032 96 -0.0131 0.0018 0.0177 0.0008 97 -0.0014 0.0166 0.0009 0.0005 98 -0.0169 0.0011 0.0090 0.0006 99 -0.0217 0.0164 0.0045 0.0013 100 0.0163 0.0292 -0.0192 0.0025 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.1180 -1.5469 2.1666 2 0.4016 -2.1576 -1.5106 3 2.7134 0.2060 0.3674 4 -0.0110 -0.0044 -0.0067 5 0.2999 -0.0191 -0.1473 6 -0.1013 -0.1798 0.0773 7 0.9693 0.1909 0.0644 8 -1.6922 -0.2369 -0.0584 9 -0.1357 -0.1207 0.0844 10 1.5729 0.1465 -0.1243 11 -1.0555 -0.3875 -0.2696 12 -0.5502 -0.0013 0.8515 13 0.6009 0.4453 -0.6695 14 -0.8459 0.3330 0.2006 15 -0.6198 -0.1499 -0.9035 16 0.0820 -0.0549 -0.0394 17 -0.0543 -0.5838 -0.9570 18 -0.4823 0.3499 -0.2446 19 -0.0133 0.2426 0.4406 20 0.3238 -0.3725 0.3702 21 -0.7075 -0.0649 -0.1127 22 0.0898 -0.0300 0.0600 23 -0.5174 -0.0867 -0.1121 24 0.2753 -0.0794 -0.1084 25 -0.1012 0.4585 0.4794 26 0.1924 -0.4464 0.5017 27 -0.0599 0.3954 -0.4014 28 -0.2186 -0.1892 0.1106 29 0.1679 0.1790 -0.1724 30 0.0150 -0.0413 -0.1280 31 0.1307 0.1529 0.0202 32 -0.5981 0.1315 -0.3041 33 0.1217 -0.1409 0.1923 34 0.1540 0.1296 -0.0067 35 -0.0236 0.0639 0.2860 36 -0.0026 0.0894 0.3849 37 0.0526 -0.1680 -0.1450 38 -0.0125 0.0695 -0.1042 39 0.0329 -0.0112 0.0759 40 0.0513 -0.0531 -0.0479 41 0.0068 -0.2091 -0.1204 42 -0.1763 0.4206 -0.3393 43 0.0612 -0.0553 0.1212 44 0.0696 -0.0295 0.0803 45 -0.0766 0.0539 0.1856 46 0.0837 -0.0803 -0.1520 47 -0.3460 -0.0069 -0.1090 48 0.4762 0.0079 0.0385 49 0.5842 0.3313 -0.1556 50 0.0373 -0.2892 -0.3202 51 -0.0313 0.4718 0.5717 52 0.3620 0.1077 0.3180 53 -0.0330 0.3875 -0.5135 54 0.0109 -0.2253 0.0829 55 -0.0875 -0.0028 0.4098 56 -0.0798 0.2373 0.5168 57 -0.1561 -0.3948 0.2271 58 0.0029 -0.1852 -0.3634 59 0.0900 0.5506 0.8597 60 -0.0833 0.1829 0.0242 61 -0.3581 0.2022 -0.5226 62 -0.3347 -0.1446 -0.3945 63 0.2143 -0.1013 0.2437 64 0.2669 0.2236 -0.1368 65 -0.1287 0.1780 0.3533 66 0.1197 0.2310 0.0356 67 -0.9116 0.2231 0.5826 68 0.7373 -2.6026 0.5653 69 0.2712 -0.2010 -0.4920 70 -1.1720 -0.6600 0.2991 71 -0.5079 -0.5090 -0.5843 72 -0.9861 -0.3715 0.6390 73 0.1342 0.0267 -0.0816 74 0.0831 -0.0502 0.0920 75 0.1847 -0.3084 0.0202 76 0.3209 0.4626 0.1949 77 -0.0063 0.0606 -0.1349 78 -0.3455 0.0179 0.0396 79 -0.3006 -0.1296 -0.0747 80 -0.2040 -0.1492 -0.1281 81 0.0315 0.0489 0.0364 82 0.0386 0.3309 0.0967 83 0.0631 0.0066 -0.0001 84 -0.2461 0.2486 -0.5333 85 -0.0486 0.3538 -0.1377 86 -0.1213 -0.0789 0.1492 87 0.0658 -0.0152 -0.1035 88 -0.0661 -0.4762 -0.9787 89 0.0385 0.1508 0.1059 90 0.0401 -0.0441 -0.0104 91 0.0694 0.0984 0.1540 92 -0.3405 -0.4328 0.8162 93 0.0108 0.2161 -0.7970 94 -0.7071 -1.2997 0.4088 95 0.2633 -0.4401 0.2844 96 -0.4279 -0.1099 -0.0127 97 -1.3402 -0.0807 -0.2628 98 -0.0910 0.0189 0.0545 99 -0.6833 -0.1196 0.5043 100 0.0290 0.3254 0.2150 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 -0.0002 0.0266 -0.0253 107.4948 2 0.0033 -0.0284 0.0236 -102.5923 3 -0.0057 0.0018 0.0040 0.5696 4 0.0000 0.0000 0.0000 -0.0397 5 -0.0019 0.0003 -0.0014 -5.9047 6 0.0002 -0.0007 0.0006 0.0536 7 -0.0118 -0.0021 0.0006 -25.4725 8 0.0137 0.0014 -0.0007 26.9439 9 -0.0005 -0.0023 0.0011 -2.4493 10 0.0323 -0.0070 0.0001 32.0051 11 -0.0164 0.0077 -0.0156 -30.3853 12 0.0018 0.0000 -0.0043 -2.9060 13 -0.0023 0.0011 0.0017 0.5136 14 -0.0021 -0.0011 -0.0013 -5.1534 15 -0.0038 -0.0004 0.0031 -1.2392 16 0.0007 -0.0006 0.0001 0.2116 17 -0.0001 0.0714 -0.0898 -18.4037 18 -0.0014 -0.0078 0.0173 7.9086 19 -0.0002 0.0192 -0.0245 -4.9821 20 -0.0031 -0.0183 0.0268 4.7841 21 0.0036 0.0015 0.0022 6.3995 22 -0.0004 0.0000 0.0001 -0.2117 23 -0.0011 0.0012 0.0021 1.8175 24 0.0000 -0.0006 -0.0003 -0.7594 25 -0.0039 0.0006 0.0009 -2.0462 26 -0.0004 -0.0219 0.0310 7.0535 27 -0.0001 -0.0080 0.0080 0.0086 28 0.0020 -0.0040 0.0029 0.7250 29 0.0009 -0.0041 0.0036 0.2396 30 -0.0010 0.0020 -0.0032 -1.6958 31 0.0001 0.0043 -0.0009 2.7116 32 0.0014 0.0070 -0.0111 -2.0426 33 0.0005 -0.0014 0.0032 1.7311 34 0.0023 -0.0013 0.0002 0.8770 35 -0.0001 0.0011 -0.0060 -3.7248 36 -0.0001 0.0052 -0.0027 1.8310 37 -0.0012 -0.0003 -0.0054 -5.0184 38 0.0001 -0.0022 -0.0004 -1.7665 39 0.0015 -0.0003 -0.0021 -0.6428 40 -0.0009 0.0017 -0.0014 -0.4533 41 0.0001 0.0114 -0.0061 3.8552 42 -0.0005 -0.0028 -0.0035 -4.7407 43 0.0005 0.0005 0.0011 1.4936 44 0.0003 0.0000 0.0000 0.2085 45 -0.0010 -0.0011 0.0065 3.0813 46 -0.0020 -0.0026 0.0044 -0.1510 47 0.0039 0.0000 -0.0016 1.5751 48 -0.0032 0.0000 -0.0003 -2.3652 49 0.0095 -0.0087 0.0030 2.5857 50 -0.0002 -0.0011 0.0030 1.1208 51 -0.0012 -0.0149 0.0209 3.1759 52 0.0087 -0.0016 -0.0033 2.5171 53 -0.0004 -0.0057 -0.0054 -7.6016 54 0.0002 0.0024 -0.0007 1.2493 55 -0.0025 0.0000 0.0099 4.8411 56 -0.0023 0.0063 -0.0064 -1.5603 57 0.0038 0.0015 0.0063 7.5374 58 0.0000 0.0038 -0.0022 0.9904 59 0.0049 -0.0018 0.0365 25.7876 60 0.0001 -0.0034 0.0001 -2.1085 61 0.0086 -0.0198 0.0004 -6.9237 62 0.0184 -0.0058 0.0103 14.7071 63 0.0140 -0.0069 -0.0048 1.4243 64 -0.0041 -0.0009 -0.0015 -4.1070 65 0.0055 0.0016 -0.0031 2.6266 66 -0.0013 0.0008 -0.0002 -0.4792 67 0.0592 -0.0114 -0.0571 -5.8747 68 -0.0659 0.0989 -0.0504 -10.9026 69 0.0044 0.0003 -0.0091 -2.7543 70 0.0260 0.0132 0.0276 41.7141 71 -0.0194 0.0345 -0.0197 -2.8774 72 0.0525 -0.0513 0.0095 6.6676 73 0.0007 -0.0003 0.0002 0.3901 74 0.0005 -0.0030 -0.0039 -4.0424 75 -0.0020 -0.0018 -0.0001 -2.3850 76 0.0009 -0.0101 -0.0110 -12.5096 77 0.0000 0.0028 0.0053 4.9960 78 0.0033 -0.0010 0.0034 3.5149 79 -0.0025 0.0045 -0.0010 0.6622 80 0.0060 0.0002 0.0043 6.4555 81 -0.0006 0.0004 -0.0015 -1.0152 82 -0.0025 -0.0221 0.0026 -13.4464 83 0.0012 0.0002 0.0000 0.8488 84 -0.0049 -0.0034 0.0230 8.9020 85 -0.0009 -0.0025 -0.0006 -2.4316 86 0.0012 -0.0007 0.0022 1.6266 87 0.0005 0.0000 0.0015 1.2023 88 -0.0048 0.0033 0.1107 65.3848 89 0.0028 -0.0028 0.0071 4.2872 90 -0.0002 0.0002 0.0000 -0.0410 91 -0.0006 0.0000 0.0012 0.3402 92 0.0097 -0.0171 -0.0012 -5.0795 93 -0.0008 0.0064 -0.0560 -29.8709 94 -0.0260 -0.0523 0.0130 -38.5611 95 -0.0028 -0.0007 0.0120 5.0067 96 0.0056 -0.0002 -0.0002 3.0568 97 0.0018 -0.0013 -0.0002 0.1659 98 0.0015 0.0000 0.0005 1.1995 99 0.0148 -0.0020 0.0023 8.8539 100 0.0005 0.0095 -0.0041 3.4001 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0003 -0.0172 0.0257 -2.0812 2 -0.0004 0.0021 -0.0126 2.5653 3 -0.0004 -0.0001 -0.0002 0.1756 4 0.0000 0.0000 0.0000 -0.0028 5 0.0250 -0.0021 -0.0235 0.1531 6 0.0002 0.0013 -0.0023 0.1953 7 0.1038 0.0620 0.0353 -47.3911 8 -0.4186 0.1434 0.0362 56.3360 9 0.0037 0.0211 -0.0152 -2.2752 10 -0.3950 0.1608 -0.0286 61.9609 11 0.0558 -0.1420 0.3068 -51.9919 12 -0.0319 0.0000 0.0167 3.5782 13 0.0164 0.0145 -0.0367 1.3423 14 0.0311 -0.0094 0.0076 -6.9111 15 -0.0076 0.0092 0.0070 -2.0358 16 -0.0126 -0.0031 0.0045 2.6671 17 0.0025 -1.2159 1.4313 -51.3411 18 0.0644 0.1513 -0.2834 15.9625 19 0.0005 -0.1950 0.2408 -10.9246 20 0.0535 0.3014 -0.4005 10.7479 21 0.0221 -0.0278 -0.0540 14.0831 22 0.0051 0.0032 -0.0063 -0.4677 23 0.0251 -0.0205 -0.0304 6.1086 24 -0.0001 0.0065 0.0139 -4.7801 25 0.0212 0.0887 -0.0810 -6.8059 26 0.0099 0.1951 -0.3125 25.3629 27 -0.0011 0.0107 -0.0324 5.3786 28 -0.0087 0.0277 -0.0124 -1.5583 29 -0.0007 0.0234 -0.0139 -2.0888 30 0.0050 -0.0023 -0.0040 0.3265 31 -0.0081 -0.0290 0.0052 7.5151 32 0.0370 0.0277 -0.0894 5.8480 33 -0.0028 -0.0057 0.0152 -1.5883 34 -0.0006 0.0029 -0.0022 -0.0070 35 -0.0036 -0.0189 0.0901 -15.9223 36 -0.0001 -0.0539 0.1172 -14.8887 37 -0.0071 -0.0499 0.0567 0.0828 38 0.0017 -0.0350 0.0579 -5.7953 39 -0.0196 0.0035 -0.0306 11.0146 40 0.0044 -0.0077 0.0067 -0.8062 41 -0.0003 -0.0235 0.0082 3.6952 42 -0.0020 -0.0361 0.0461 -1.8946 43 0.0043 0.0047 0.0109 -4.6805 44 0.0008 0.0013 0.0039 -1.4222 45 -0.0094 -0.0080 0.0200 -0.5903 46 -0.0080 -0.0136 0.0186 0.6941 47 -0.0137 -0.0003 0.0054 2.0289 48 0.0032 -0.0011 -0.0072 1.1977 49 0.0066 -0.0486 0.0144 6.5033 50 -0.0009 -0.0095 0.0452 -8.1947 51 0.0089 0.1035 -0.1387 6.1818 52 -0.0015 -0.0117 0.0163 -0.7287 53 0.0015 0.1179 -0.2392 28.2247 54 -0.0015 -0.0264 0.0035 5.7468 55 -0.0019 0.0009 0.0993 -23.1594 56 -0.0053 -0.0482 0.1125 -13.8961 57 -0.0264 0.0998 -0.0915 4.2661 58 0.0005 -0.0022 0.0340 -7.6107 59 -0.0643 0.2508 0.0612 -58.3930 60 -0.0131 0.0023 0.0014 2.2156 61 -0.3205 -0.0142 -0.0856 99.0894 62 -0.2212 0.0698 0.2329 -19.2061 63 -0.1253 0.0127 0.0980 3.4469 64 0.0297 -0.0242 0.0293 -8.1999 65 -0.0030 -0.0006 0.1091 -24.8706 66 -0.0073 -0.0172 0.0016 5.3967 67 0.0939 0.0183 0.0935 -48.4951 68 0.0942 -0.0271 0.0818 -35.1090 69 0.0326 -0.0004 0.0499 -19.3369 70 0.4363 -0.0111 -0.0373 -91.4354 71 0.1319 -0.2076 0.0584 4.0747 72 -0.0806 0.0729 -0.0522 14.1042 73 0.0028 -0.0006 -0.0017 -0.1340 74 -0.0021 0.0099 0.0063 -3.3145 75 0.0160 0.0065 -0.0006 -5.1757 76 -0.0099 0.0727 0.0470 -25.8912 77 0.0004 -0.0110 -0.0266 8.7719 78 -0.0360 0.0058 -0.0179 11.3314 79 0.0212 -0.0537 -0.0040 8.6131 80 -0.0158 0.0251 -0.0371 6.5666 81 0.0000 0.0031 0.0142 -4.0931 82 0.0063 0.0416 0.0001 -11.3175 83 -0.0014 -0.0013 0.0000 0.6308 84 0.0638 0.1055 -0.1475 -5.1554 85 0.0044 0.0056 -0.0082 -0.4334 86 -0.0099 0.0059 -0.0003 1.0236 87 -0.0045 -0.0002 0.0049 -0.0411 88 0.0492 0.0215 0.6899 -179.2969 89 -0.0143 0.0177 0.0162 -4.6214 90 -0.0004 -0.0011 -0.0001 0.3681 91 0.0021 0.0030 0.0076 -2.9964 92 0.0024 0.0908 -0.1564 14.8874 93 -0.0076 -0.0652 -0.4218 116.5949 94 0.0104 0.3647 -0.1584 -51.0740 95 -0.0718 -0.0689 0.0102 30.7532 96 0.0001 0.0101 0.0023 -2.9438 97 0.0298 0.0290 0.1269 -43.7528 98 0.0102 -0.0001 0.0045 -3.4506 99 -0.1298 0.0211 -0.1699 65.6745 100 -0.0037 -0.0172 0.0269 -1.4109 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 -0.0002 -0.0001 0.0002 2 0.0000 0.0000 -0.0001 0.0001 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 -0.0005 -0.0015 0.0015 0.0004 6 0.0000 0.0000 -0.0002 0.0002 7 -0.0013 -0.0035 0.0048 0.0000 8 -0.0020 0.0035 -0.0071 0.0038 9 -0.0001 -0.0034 -0.0022 0.0038 10 -0.0052 -0.0525 -0.0003 0.0386 11 -0.0008 -0.0072 -0.0659 0.0493 12 -0.0002 0.0000 -0.0001 0.0002 13 -0.0001 0.0001 -0.0001 0.0001 14 -0.0001 0.0001 -0.0003 0.0002 15 0.0001 -0.0002 0.0000 0.0000 16 -0.0014 0.0007 0.0003 0.0003 17 -0.0001 -0.2549 -0.1404 0.2636 18 -0.0004 -0.0097 -0.0819 0.0613 19 -0.0005 -0.0635 -0.0304 0.0629 20 -0.0016 -0.0397 -0.0784 0.0799 21 0.0002 -0.0098 -0.0095 0.0128 22 -0.0002 0.0001 -0.0002 0.0002 23 -0.0001 -0.0032 -0.0052 0.0057 24 0.0000 -0.0006 -0.0004 0.0007 25 -0.0081 0.0002 -0.0003 0.0054 26 -0.0001 -0.0214 -0.0385 0.0400 27 0.0000 -0.0005 -0.0016 0.0014 28 -0.0004 -0.0031 -0.0029 0.0042 29 0.0000 -0.0030 -0.0017 0.0031 30 -0.0216 -0.0027 0.0008 0.0157 31 -0.0001 -0.0053 -0.0120 0.0116 32 0.0001 0.0111 0.0107 -0.0147 33 -0.0001 0.0004 0.0013 -0.0011 34 -0.0001 -0.0002 -0.0103 0.0071 35 0.0008 -0.0052 -0.0067 0.0074 36 0.0020 -0.0353 -0.0021 0.0236 37 0.0030 0.0005 -0.0146 0.0074 38 0.0014 0.0156 -0.0023 -0.0098 39 -0.0267 -0.0074 0.0112 0.0153 40 -0.0015 -0.0046 -0.0041 0.0068 41 -0.0009 -0.0062 -0.0035 0.0070 42 0.0000 0.0006 -0.0014 0.0005 43 0.0006 0.0008 0.0008 -0.0015 44 0.0001 0.0000 0.0000 0.0000 45 0.0015 0.0030 0.0038 -0.0055 46 0.0023 0.0056 0.0036 -0.0076 47 -0.0004 -0.0002 -0.0007 0.0009 48 0.0000 -0.0005 0.0016 -0.0006 49 0.0002 0.0038 0.0018 -0.0039 50 0.0001 0.0001 0.0013 -0.0010 51 -0.0114 -0.0069 -0.0089 0.0181 52 -0.0001 0.0016 -0.0005 -0.0007 53 -0.0005 -0.0045 0.0049 0.0001 54 -0.0024 -0.0012 -0.0004 0.0026 55 0.0006 -0.0024 0.0058 -0.0027 56 0.0019 -0.0054 -0.0027 0.0041 57 -0.0041 0.0009 -0.0111 0.0095 58 -0.0029 -0.0002 -0.0006 0.0024 59 -0.0393 -0.0015 0.0030 0.0251 60 -0.0001 -0.0002 0.0002 0.0001 61 -0.0216 0.0069 -0.0001 0.0099 62 -0.0364 -0.0194 0.0154 0.0269 63 -0.0382 -0.0086 -0.0080 0.0365 64 -0.0017 0.0004 -0.0024 0.0024 65 -0.0010 0.0000 -0.0027 0.0025 66 0.0007 -0.0002 -0.0002 -0.0001 67 0.0067 -0.0042 -0.0157 0.0088 68 -0.0114 -0.0004 -0.0129 0.0165 69 0.0020 0.0000 -0.0019 -0.0001 70 0.0083 -0.0003 -0.0115 0.0024 71 -0.0099 -0.0277 -0.0034 0.0273 72 -0.0044 -0.0271 -0.0012 0.0218 73 0.0001 0.0003 -0.0001 -0.0002 74 -0.0002 -0.0119 -0.0029 0.0100 75 -0.0009 -0.0001 0.0001 0.0006 76 -0.0001 -0.0034 -0.0136 0.0114 77 -0.0004 -0.0085 -0.0077 0.0111 78 -0.0010 -0.0173 -0.0386 0.0379 79 -0.0006 -0.0146 0.0007 0.0096 80 -0.0023 0.0002 -0.0098 0.0079 81 0.0000 0.0005 -0.0156 0.0101 82 -0.0107 -0.0084 0.0000 0.0127 83 -0.0004 -0.0070 -0.0035 0.0072 84 -0.0051 -0.0058 -0.0119 0.0152 85 -0.0017 -0.0001 0.0003 0.0010 86 -0.0008 -0.0007 0.0000 0.0010 87 -0.0005 0.0000 0.0007 -0.0001 88 -0.0546 0.0003 0.0798 -0.0170 89 -0.0274 -0.0022 0.0103 0.0129 90 0.0001 -0.0001 0.0000 0.0000 91 -0.0003 0.0000 0.0004 -0.0001 92 0.0002 -0.0083 0.0003 0.0052 93 0.0525 -0.0090 0.0372 -0.0538 94 -0.0005 -0.0113 -0.0124 0.0161 95 0.0029 0.0003 0.0015 -0.0031 96 0.0000 -0.0002 -0.0032 0.0022 97 0.0000 -0.0060 -0.0004 0.0042 98 0.0019 0.0000 0.0007 -0.0018 99 -0.0041 -0.0029 -0.0015 0.0057 100 -0.0021 -0.0015 -0.0024 0.0040 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 0.0657 eV 18868.53 nm f=0.0000 175 ->232 0.16977 175 ->233 -0.10892 176 ->229 0.14027 176 ->230 -0.19795 176 ->231 0.34173 176 ->232 -0.22207 176 ->234 -0.13646 176 ->236 0.13262 Excited State 2: Singlet-A 0.0937 eV 13232.10 nm f=0.0000 175 ->229 0.10420 175 ->230 -0.17697 175 ->231 0.33231 175 ->234 -0.11970 176 ->231 0.13882 176 ->232 0.16468 176 ->233 -0.13648 181 ->231 -0.12242 182 ->231 0.16556 Excited State 3: Singlet-A 0.4039 eV 3069.81 nm f=0.0000 177 ->231 0.19816 177 ->232 0.46080 177 ->233 -0.32845 177 ->235 -0.17277 177 ->258 0.15391 Excited State 4: Singlet-A 3.0300 eV 409.19 nm f=0.0000 177 ->227 -0.10748 177 ->229 -0.15775 177 ->230 0.24297 177 ->231 -0.43735 177 ->232 0.19013 177 ->234 0.16533 177 ->236 -0.14317 Excited State 5: Singlet-A 3.3001 eV 375.70 nm f=0.0036 175 ->231 -0.14852 176 ->231 0.20091 176 ->232 0.31827 176 ->233 -0.24446 176 ->235 -0.12691 176 ->258 0.11049 193 ->194 0.30584 Excited State 6: Singlet-A 3.3279 eV 372.56 nm f=0.0001 168 ->232 -0.10133 175 ->232 0.34825 175 ->233 -0.22862 175 ->235 -0.12188 175 ->258 0.10854 176 ->231 -0.14216 176 ->232 0.14712 181 ->232 -0.12906 182 ->232 0.17479 182 ->233 -0.11664 Excited State 7: Singlet-A 3.3570 eV 369.33 nm f=0.0343 176 ->231 -0.10711 176 ->232 -0.15185 176 ->233 0.12029 192 ->194 -0.31484 193 ->194 0.53240 Excited State 8: Singlet-A 3.4344 eV 361.00 nm f=0.0683 191 ->194 -0.14729 192 ->194 0.57491 193 ->194 0.34235 Excited State 9: Singlet-A 4.6278 eV 267.91 nm f=0.0072 193 ->195 0.70097 Excited State 10: Singlet-A 5.0911 eV 243.53 nm f=0.1648 189 ->195 -0.11822 191 ->194 0.51388 192 ->194 0.17754 192 ->195 0.39137 Excited State 11: Singlet-A 5.1357 eV 241.42 nm f=0.1802 191 ->194 -0.35547 192 ->194 -0.12442 192 ->195 0.55915 Excited State 12: Singlet-A 5.5163 eV 224.76 nm f=0.0005 183 ->202 0.19768 183 ->203 -0.17480 184 ->202 0.10090 186 ->200 -0.10885 186 ->202 0.43853 186 ->203 -0.38748 Excited State 13: Singlet-A 5.5843 eV 222.02 nm f=0.0007 163 ->199 0.12281 167 ->199 0.10077 180 ->199 -0.19441 181 ->199 0.44802 182 ->199 0.32013 188 ->199 -0.22383 189 ->199 -0.17634 Excited State 14: Singlet-A 5.5948 eV 221.61 nm f=0.0005 183 ->200 0.38607 183 ->201 0.19122 184 ->200 0.27809 184 ->201 0.13781 186 ->200 -0.24427 186 ->201 -0.12072 190 ->200 -0.21150 190 ->201 -0.10448 Excited State 15: Singlet-A 5.6178 eV 220.70 nm f=0.0005 170 ->203 -0.10119 178 ->202 -0.14160 178 ->203 -0.15606 187 ->202 0.42387 187 ->203 0.46874 Excited State 16: Singlet-A 6.2299 eV 199.02 nm f=0.0061 193 ->196 -0.15844 193 ->197 0.67243 Excited State 17: Singlet-A 6.4404 eV 192.51 nm f=1.0378 188 ->194 -0.37605 189 ->194 0.48466 191 ->195 -0.20662 192 ->195 -0.11156 Excited State 18: Singlet-A 6.4985 eV 190.79 nm f=0.2464 188 ->195 -0.10605 189 ->195 0.13786 192 ->196 -0.14693 192 ->197 0.62105 Excited State 19: Singlet-A 7.1184 eV 174.17 nm f=0.1650 176 ->194 0.11258 188 ->194 -0.14355 188 ->197 0.11472 189 ->194 0.18020 189 ->197 -0.14640 191 ->195 0.61031 Excited State 20: Singlet-A 7.2612 eV 170.75 nm f=0.3295 182 ->194 -0.20517 183 ->194 0.28866 184 ->194 -0.36601 189 ->195 -0.12352 190 ->194 0.34128 191 ->197 0.10629 192 ->197 0.17525 Excited State 21: Singlet-A 7.3058 eV 169.71 nm f=0.0742 181 ->194 -0.21266 182 ->194 0.28143 184 ->194 -0.11261 188 ->195 -0.14741 189 ->195 0.18399 190 ->194 0.44541 192 ->197 -0.10755 Excited State 22: Singlet-A 7.4870 eV 165.60 nm f=0.0047 193 ->196 0.66602 193 ->197 0.15545 193 ->198 0.10386 Excited State 23: Singlet-A 7.6771 eV 161.50 nm f=0.0249 175 ->194 -0.16469 177 ->194 0.40431 181 ->194 0.12303 182 ->194 -0.18001 183 ->194 0.12142 188 ->195 -0.14968 189 ->195 0.19381 190 ->194 -0.12617 191 ->197 -0.14940 192 ->196 0.30909 Excited State 24: Singlet-A 7.6833 eV 161.37 nm f=0.0044 177 ->194 -0.21727 191 ->196 -0.15356 192 ->196 0.55154 192 ->197 0.15336 Excited State 25: Singlet-A 7.7344 eV 160.30 nm f=0.0208 164 ->197 -0.15249 165 ->195 0.17436 172 ->195 -0.18837 173 ->194 0.37240 174 ->194 0.30936 174 ->197 0.11443 192 ->196 0.13713 Excited State 26: Singlet-A 7.9015 eV 156.91 nm f=0.1126 174 ->195 -0.10349 175 ->194 0.25447 177 ->194 0.40956 182 ->194 0.10592 188 ->195 0.18318 189 ->195 -0.23267 191 ->194 -0.10946 191 ->197 0.21338 192 ->197 0.12800 Excited State 27: Singlet-A 7.9951 eV 155.07 nm f=0.0015 164 ->195 -0.13685 165 ->194 0.19409 165 ->197 0.11543 172 ->194 -0.21022 172 ->197 -0.12149 173 ->195 0.26401 174 ->195 0.23960 175 ->194 0.21472 177 ->194 0.26528 Excited State 28: Singlet-A 8.1341 eV 152.42 nm f=0.0071 175 ->194 0.18388 182 ->194 0.15344 183 ->194 0.22003 184 ->194 -0.21204 186 ->194 -0.14992 188 ->194 0.35891 189 ->194 0.24691 189 ->195 0.11663 190 ->194 -0.26949 Excited State 29: Singlet-A 8.1594 eV 151.95 nm f=0.0047 175 ->194 -0.17529 176 ->194 -0.11560 181 ->194 0.14106 183 ->194 -0.17477 184 ->194 0.11076 186 ->194 0.13650 188 ->194 0.40520 188 ->195 0.10039 189 ->194 0.34818 190 ->194 0.20159 Excited State 30: Singlet-A 8.2235 eV 150.77 nm f=0.0230 164 ->194 0.40151 165 ->194 0.13803 172 ->194 0.12843 173 ->194 0.24110 173 ->197 -0.19067 174 ->197 -0.13449 182 ->195 0.13419 Excited State 31: Singlet-A 8.2414 eV 150.44 nm f=0.0214 176 ->194 0.62825 182 ->195 -0.10505 Excited State 32: Singlet-A 8.4901 eV 146.03 nm f=0.0280 193 ->200 -0.24820 193 ->207 0.16488 193 ->208 -0.22018 193 ->209 -0.38634 193 ->210 0.29879 Excited State 33: Singlet-A 8.5681 eV 144.70 nm f=0.0018 175 ->194 0.17999 176 ->195 0.18603 181 ->194 0.11545 182 ->194 -0.16441 183 ->194 -0.13928 186 ->194 0.29154 188 ->195 -0.14562 189 ->195 0.18926 191 ->196 -0.10553 191 ->197 0.35094 193 ->209 0.10441 Excited State 34: Singlet-A 8.6543 eV 143.26 nm f=0.0241 175 ->194 -0.21438 183 ->194 0.13641 184 ->194 0.28516 186 ->194 -0.32895 190 ->195 -0.14546 191 ->196 -0.11022 191 ->197 0.35057 Excited State 35: Singlet-A 8.6851 eV 142.76 nm f=0.0447 184 ->195 0.12220 187 ->194 0.61698 187 ->195 -0.16018 190 ->195 -0.11051 Excited State 36: Singlet-A 8.7401 eV 141.86 nm f=0.0983 175 ->194 0.29341 176 ->194 0.10127 182 ->194 -0.13586 183 ->195 -0.16684 184 ->194 0.10830 184 ->195 0.25534 187 ->194 -0.17494 190 ->195 -0.28977 191 ->197 -0.17299 Excited State 37: Singlet-A 8.8083 eV 140.76 nm f=0.0561 175 ->194 0.24573 176 ->194 -0.12670 181 ->194 0.10612 182 ->194 -0.15867 183 ->194 0.11970 183 ->195 0.18035 184 ->194 0.27995 184 ->195 -0.17548 186 ->194 -0.18684 187 ->194 0.18055 190 ->194 0.11897 Excited State 38: Singlet-A 8.9452 eV 138.60 nm f=0.1272 177 ->195 0.10225 179 ->196 0.52369 181 ->195 -0.11288 182 ->195 0.14610 189 ->197 0.10970 190 ->195 0.19271 Excited State 39: Singlet-A 8.9691 eV 138.23 nm f=0.1357 175 ->195 -0.11676 177 ->195 -0.15151 179 ->196 0.36536 181 ->195 0.15388 182 ->195 -0.20490 188 ->197 0.14887 189 ->197 -0.18433 190 ->195 -0.23865 191 ->196 0.10476 Excited State 40: Singlet-A 9.0371 eV 137.19 nm f=0.0107 177 ->195 -0.26908 181 ->195 -0.10344 182 ->195 0.14087 190 ->195 0.17061 191 ->196 0.46174 191 ->197 0.12975 191 ->198 0.12626 192 ->196 0.15019 Excited State 41: Singlet-A 9.0534 eV 136.95 nm f=0.0044 177 ->195 0.53362 190 ->195 -0.17069 191 ->196 0.28197 Excited State 42: Singlet-A 9.1626 eV 135.32 nm f=0.0058 136 ->194 0.12566 161 ->194 -0.20587 162 ->194 -0.14816 164 ->195 -0.16734 165 ->194 -0.13453 168 ->194 -0.13823 172 ->194 0.11009 176 ->195 -0.10568 179 ->194 0.24048 184 ->194 -0.14164 191 ->197 0.13660 Excited State 43: Singlet-A 9.3020 eV 133.29 nm f=0.0046 175 ->194 0.11285 175 ->195 -0.11958 179 ->194 0.57978 Excited State 44: Singlet-A 9.3112 eV 133.16 nm f=0.0010 185 ->194 0.65092 185 ->195 -0.15756 Excited State 45: Singlet-A 9.3449 eV 132.68 nm f=0.0112 175 ->195 -0.22720 179 ->194 -0.11731 182 ->195 -0.10687 188 ->197 -0.15076 189 ->197 0.19121 193 ->198 0.51905 Excited State 46: Singlet-A 9.3466 eV 132.65 nm f=0.0121 175 ->195 0.27646 179 ->194 0.18960 182 ->195 0.12492 188 ->197 0.17437 189 ->197 -0.22212 193 ->198 0.43282 Excited State 47: Singlet-A 9.3758 eV 132.24 nm f=0.0015 176 ->195 -0.21705 182 ->194 0.12090 183 ->194 0.40593 184 ->194 0.21048 185 ->194 0.13049 186 ->194 0.39235 Excited State 48: Singlet-A 9.4081 eV 131.78 nm f=0.0124 174 ->195 0.11288 176 ->195 0.29897 183 ->194 0.10384 186 ->194 0.11922 193 ->198 -0.10101 193 ->201 0.49625 193 ->204 -0.14905 Excited State 49: Singlet-A 9.4652 eV 130.99 nm f=0.0070 176 ->195 0.44797 193 ->201 -0.36550 193 ->204 0.16143 Excited State 50: Singlet-A 9.5326 eV 130.06 nm f=0.0050 191 ->198 -0.11038 192 ->198 0.61087 192 ->200 0.13568 192 ->209 0.12001 Excited State 51: Singlet-A 9.6038 eV 129.10 nm f=0.0443 151 ->194 -0.18843 154 ->195 0.12514 156 ->194 -0.11432 157 ->194 -0.12433 158 ->194 0.18152 161 ->195 -0.13677 165 ->195 -0.11453 168 ->195 -0.12047 173 ->194 -0.18203 174 ->194 0.22607 177 ->195 0.14571 Excited State 52: Singlet-A 9.6429 eV 128.58 nm f=0.0034 192 ->198 0.10215 192 ->200 -0.13834 193 ->199 0.18036 193 ->200 -0.55705 193 ->202 -0.10381 193 ->209 0.15383 193 ->210 -0.11741 Excited State 53: Singlet-A 9.6726 eV 128.18 nm f=0.0739 149 ->194 -0.10976 151 ->194 0.10927 154 ->194 -0.20872 158 ->195 -0.10502 165 ->197 0.10923 172 ->194 0.14016 173 ->194 -0.11419 173 ->195 0.22863 174 ->194 0.10365 174 ->195 -0.10418 182 ->197 0.10335 192 ->200 -0.10603 192 ->201 0.13653 Excited State 54: Singlet-A 9.6808 eV 128.07 nm f=0.0079 165 ->196 -0.18937 166 ->196 -0.14367 168 ->196 0.20706 172 ->196 -0.28264 173 ->196 0.10667 175 ->196 0.14603 179 ->198 0.44182 Excited State 55: Singlet-A 9.7045 eV 127.76 nm f=0.0382 192 ->198 0.19774 192 ->200 -0.30291 192 ->201 0.30767 192 ->209 -0.15820 192 ->210 0.12790 193 ->200 0.14408 Excited State 56: Singlet-A 9.7657 eV 126.96 nm f=0.0223 173 ->194 0.10473 174 ->194 -0.27735 182 ->195 -0.13319 184 ->195 0.10836 189 ->196 0.11258 189 ->197 -0.12294 190 ->195 0.30914 191 ->195 -0.11787 Excited State 57: Singlet-A 9.8113 eV 126.37 nm f=0.0612 149 ->194 -0.15170 164 ->195 0.13328 168 ->194 -0.21274 172 ->194 -0.18204 174 ->195 0.14606 176 ->195 -0.16653 177 ->197 0.13101 183 ->197 0.13194 184 ->197 -0.16186 189 ->195 0.10005 190 ->195 -0.11004 190 ->197 0.11761 Excited State 58: Singlet-A 9.8405 eV 125.99 nm f=0.0091 176 ->196 0.15958 188 ->196 -0.37278 189 ->196 0.47623 189 ->197 0.12853 189 ->198 0.10281 Excited State 59: Singlet-A 9.8771 eV 125.53 nm f=0.1750 151 ->194 -0.10448 175 ->195 0.14608 183 ->195 0.15543 184 ->195 -0.17306 188 ->200 0.11876 189 ->196 0.10443 190 ->195 -0.16311 190 ->202 -0.12391 190 ->203 0.11006 192 ->200 -0.12674 192 ->201 -0.26215 192 ->209 -0.13705 192 ->210 0.10547 Excited State 60: Singlet-A 9.8836 eV 125.44 nm f=0.0068 188 ->195 0.51782 189 ->195 0.39380 Excited State 61: Singlet-A 9.9798 eV 124.24 nm f=0.2037 188 ->195 -0.10983 188 ->199 0.12805 188 ->200 -0.35083 188 ->201 -0.17035 189 ->195 -0.11667 189 ->199 0.10233 189 ->200 -0.28143 189 ->201 -0.13567 Excited State 62: Singlet-A 9.9856 eV 124.16 nm f=0.2491 183 ->195 0.10023 184 ->202 0.10516 186 ->202 -0.10642 190 ->195 -0.12311 190 ->200 -0.15081 190 ->202 0.38133 190 ->203 -0.33678 192 ->202 -0.11256 Excited State 63: Singlet-A 10.0145 eV 123.80 nm f=0.1274 151 ->194 -0.14034 174 ->194 -0.12027 188 ->200 0.12069 192 ->201 0.34657 192 ->209 0.14872 192 ->210 -0.11276 193 ->205 -0.15679 Excited State 64: Singlet-A 10.0717 eV 123.10 nm f=0.0172 132 ->194 -0.11630 134 ->194 0.10254 135 ->194 0.13411 148 ->194 0.22604 149 ->194 0.20755 153 ->194 -0.14516 154 ->194 -0.12264 157 ->195 0.20005 158 ->195 -0.11786 165 ->194 0.10599 187 ->195 -0.14890 Excited State 65: Singlet-A 10.0968 eV 122.80 nm f=0.0237 151 ->194 0.14302 174 ->194 -0.10336 175 ->195 0.13248 183 ->195 0.13071 184 ->195 -0.12341 187 ->194 -0.11242 187 ->195 -0.33968 192 ->201 0.16791 193 ->205 0.10773 Excited State 66: Singlet-A 10.1078 eV 122.66 nm f=0.0028 187 ->194 0.13206 187 ->195 0.52072 Excited State 67: Singlet-A 10.1273 eV 122.43 nm f=0.0107 139 ->199 -0.10073 140 ->199 0.22987 142 ->199 0.16853 145 ->199 0.18553 147 ->199 0.14556 159 ->199 -0.11600 163 ->199 0.33548 167 ->199 0.18152 188 ->199 0.21853 188 ->200 0.10349 189 ->199 0.17132 Excited State 68: Singlet-A 10.2302 eV 121.19 nm f=0.0094 143 ->202 0.10924 143 ->203 -0.10064 152 ->202 -0.18475 152 ->203 0.15806 160 ->202 0.10340 163 ->202 -0.21011 163 ->203 0.19008 167 ->202 0.25259 167 ->203 -0.22867 Excited State 69: Singlet-A 10.2469 eV 121.00 nm f=0.0062 151 ->194 -0.26787 154 ->194 -0.14445 154 ->195 -0.11648 157 ->194 0.11278 175 ->195 -0.13736 176 ->197 -0.12883 193 ->204 -0.17479 193 ->205 0.36096 Excited State 70: Singlet-A 10.2699 eV 120.73 nm f=0.0389 140 ->200 -0.13672 147 ->200 0.12069 155 ->200 0.12454 159 ->200 -0.17554 166 ->200 -0.19070 167 ->200 -0.18685 188 ->200 0.11361 190 ->200 -0.14851 193 ->199 0.10513 193 ->204 -0.18539 193 ->205 0.18560 Excited State 71: Singlet-A 10.2773 eV 120.64 nm f=0.0614 151 ->194 -0.10024 157 ->194 0.15762 175 ->195 -0.11400 192 ->204 -0.12929 193 ->201 0.13460 193 ->204 0.38810 193 ->205 -0.11166 Excited State 72: Singlet-A 10.3018 eV 120.35 nm f=0.0131 152 ->203 -0.10283 153 ->202 -0.19668 153 ->203 -0.22362 160 ->202 -0.12185 160 ->203 -0.12858 167 ->202 -0.10916 167 ->203 -0.10393 170 ->202 -0.21783 170 ->203 -0.24865 171 ->202 -0.15793 171 ->203 -0.17775 Excited State 73: Singlet-A 10.3033 eV 120.33 nm f=0.0003 180 ->194 -0.10824 181 ->194 0.54970 182 ->194 0.37822 Excited State 74: Singlet-A 10.3131 eV 120.22 nm f=0.0111 136 ->196 0.23356 136 ->198 0.14654 156 ->196 0.14414 158 ->196 0.14534 161 ->196 0.15636 162 ->196 0.11370 181 ->196 -0.11140 182 ->196 0.16687 191 ->196 0.26385 Excited State 75: Singlet-A 10.3297 eV 120.03 nm f=0.0022 193 ->199 0.63512 193 ->200 0.22622 193 ->205 -0.11275 Excited State 76: Singlet-A 10.3407 eV 119.90 nm f=0.0212 154 ->194 0.10207 157 ->194 -0.10056 192 ->201 0.10079 193 ->199 0.13627 193 ->201 0.15295 193 ->204 0.32341 193 ->205 0.46224 Excited State 77: Singlet-A 10.3558 eV 119.72 nm f=0.0192 134 ->194 -0.10265 175 ->195 0.10220 177 ->197 -0.26250 181 ->197 -0.11372 182 ->197 0.14600 184 ->195 -0.15713 184 ->197 -0.10253 186 ->195 0.25309 190 ->197 0.27670 Excited State 78: Singlet-A 10.4055 eV 119.15 nm f=0.0811 151 ->194 0.16503 158 ->194 0.12588 173 ->194 0.12265 175 ->195 -0.23235 176 ->197 -0.14525 177 ->197 -0.25242 182 ->195 0.14458 186 ->195 -0.15320 192 ->201 -0.12844 Excited State 79: Singlet-A 10.4176 eV 119.01 nm f=0.0459 149 ->194 0.11725 175 ->195 -0.11080 175 ->197 0.19008 177 ->197 0.24405 181 ->197 -0.13941 182 ->197 0.19773 183 ->197 -0.10256 184 ->195 -0.15150 186 ->195 0.15705 190 ->197 0.20305 Excited State 80: Singlet-A 10.4422 eV 118.73 nm f=0.0302 191 ->201 -0.12052 192 ->199 0.14517 192 ->200 -0.39496 192 ->202 -0.11029 192 ->204 0.27018 192 ->208 0.11388 192 ->209 0.19223 192 ->210 -0.14688 193 ->204 0.12614 Excited State 81: Singlet-A 10.4580 eV 118.55 nm f=0.0403 172 ->194 -0.17076 175 ->197 0.28027 181 ->197 -0.17679 182 ->197 0.26091 183 ->197 -0.12490 184 ->195 0.18739 184 ->197 0.14075 186 ->195 -0.21371 Excited State 82: Singlet-A 10.5211 eV 117.84 nm f=0.0109 190 ->197 0.16405 191 ->204 -0.12018 192 ->200 0.17313 192 ->204 0.47799 192 ->209 -0.10334 Excited State 83: Singlet-A 10.5509 eV 117.51 nm f=0.0127 172 ->194 0.12977 176 ->197 0.12714 183 ->197 0.12846 184 ->195 0.22480 184 ->197 -0.16326 186 ->195 -0.32481 190 ->197 0.30514 192 ->204 -0.11625 Excited State 84: Singlet-A 10.5934 eV 117.04 nm f=0.0841 175 ->197 -0.14032 185 ->203 0.10743 189 ->201 0.11456 191 ->205 -0.11714 192 ->205 0.53418 193 ->204 -0.12058 Excited State 85: Singlet-A 10.6023 eV 116.94 nm f=0.0031 193 ->199 0.10000 193 ->202 0.63482 193 ->203 -0.22511 Excited State 86: Singlet-A 10.6413 eV 116.51 nm f=0.0032 180 ->194 0.67439 Excited State 87: Singlet-A 10.6976 eV 115.90 nm f=0.0019 185 ->194 0.17555 185 ->195 0.65595 185 ->197 -0.12029 Excited State 88: Singlet-A 10.7155 eV 115.71 nm f=0.2766 185 ->202 0.38786 185 ->203 0.42888 192 ->205 -0.11420 Excited State 89: Singlet-A 10.7352 eV 115.49 nm f=0.0462 175 ->196 0.27014 175 ->198 0.11205 177 ->196 -0.13191 179 ->198 -0.10667 181 ->196 -0.17935 182 ->196 0.29211 182 ->198 0.10195 183 ->196 -0.22716 184 ->196 0.19110 185 ->202 -0.10234 185 ->203 -0.11272 191 ->196 -0.11835 191 ->198 0.12220 Excited State 90: Singlet-A 10.7618 eV 115.21 nm f=0.0002 193 ->202 0.24988 193 ->203 0.65470 Excited State 91: Singlet-A 10.7698 eV 115.12 nm f=0.0011 178 ->194 0.67953 Excited State 92: Singlet-A 10.7887 eV 114.92 nm f=0.0213 164 ->194 -0.16723 168 ->194 -0.10005 173 ->195 -0.10531 177 ->197 -0.10152 179 ->195 0.35726 Excited State 93: Singlet-A 10.8142 eV 114.65 nm f=0.2285 180 ->199 -0.55756 181 ->199 -0.14858 182 ->199 -0.18129 Excited State 94: Singlet-A 10.8526 eV 114.24 nm f=0.0609 165 ->194 0.14574 166 ->194 0.11184 173 ->195 -0.11623 173 ->197 0.10778 174 ->195 0.11222 175 ->197 -0.13694 Excited State 95: Singlet-A 10.8788 eV 113.97 nm f=0.0267 149 ->194 0.10002 159 ->194 -0.11788 160 ->194 -0.16976 164 ->194 0.11921 168 ->195 -0.16318 172 ->195 -0.14748 173 ->197 -0.10038 175 ->195 0.10067 176 ->197 -0.14918 177 ->197 -0.12220 183 ->195 0.12527 184 ->195 0.14723 Excited State 96: Singlet-A 10.8974 eV 113.77 nm f=0.0109 132 ->194 0.10607 134 ->194 -0.13137 148 ->194 -0.12312 149 ->194 -0.12373 149 ->197 0.11963 154 ->194 -0.15950 157 ->195 0.13787 173 ->195 -0.14352 177 ->196 -0.17609 177 ->197 0.37507 Excited State 97: Singlet-A 10.9277 eV 113.46 nm f=0.0970 149 ->194 0.12599 164 ->195 0.18281 172 ->194 0.17218 174 ->195 0.24989 179 ->195 0.17172 183 ->195 0.14209 186 ->195 0.12341 192 ->205 -0.15829 Excited State 98: Singlet-A 10.9369 eV 113.36 nm f=0.0053 191 ->199 0.10932 192 ->199 0.63535 192 ->200 0.20433 Excited State 99: Singlet-A 10.9415 eV 113.32 nm f=0.0484 164 ->194 -0.10530 172 ->194 0.12334 179 ->195 -0.50545 Excited State 100: Singlet-A 11.0067 eV 112.64 nm f=0.0095 176 ->197 0.30126 177 ->196 0.41072 177 ->197 0.15740 177 ->198 0.16521 190 ->196 0.14588 191 ->198 0.22157 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -3906.80800629 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Thu Jun 5 20:01:39 2008, MaxMem=10737418240 cpu: 4328.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -280.37584 -90.62645 -34.43532 -30.19805 -30.19782 Alpha occ. eigenvalues -- -30.19769 -20.37199 -20.33368 -20.32968 -20.28706 Alpha occ. eigenvalues -- -20.27956 -20.27853 -15.59617 -15.51055 -15.44234 Alpha occ. eigenvalues -- -15.44150 -15.44077 -15.43878 -15.41874 -15.39579 Alpha occ. eigenvalues -- -15.39456 -11.27824 -11.24839 -11.23119 -11.23117 Alpha occ. eigenvalues -- -11.22848 -11.22215 -11.21473 -11.21469 -11.21458 Alpha occ. eigenvalues -- -11.21186 -11.20718 -11.20402 -11.19821 -11.19419 Alpha occ. eigenvalues -- -11.19368 -11.18565 -11.17171 -11.16925 -11.16602 Alpha occ. eigenvalues -- -11.16492 -11.16085 -11.15470 -11.15395 -11.15011 Alpha occ. eigenvalues -- -11.14840 -11.14425 -11.11526 -11.11370 -11.11044 Alpha occ. eigenvalues -- -11.11002 -11.10175 -11.06882 -8.54681 -6.17937 Alpha occ. eigenvalues -- -6.17655 -6.17477 -4.52546 -3.03673 -3.03577 Alpha occ. eigenvalues -- -3.03535 -1.45381 -1.44908 -1.42587 -1.38275 Alpha occ. eigenvalues -- -1.37506 -1.35644 -1.34989 -1.33399 -1.33107 Alpha occ. eigenvalues -- -1.32734 -1.31074 -1.27544 -1.22989 -1.21108 Alpha occ. eigenvalues -- -1.20871 -1.15359 -1.11543 -1.11253 -1.10992 Alpha occ. eigenvalues -- -1.10693 -1.10485 -1.09645 -1.08356 -1.07708 Alpha occ. eigenvalues -- -1.03230 -1.02680 -1.01945 -1.01024 -0.97626 Alpha occ. eigenvalues -- -0.94598 -0.93763 -0.93341 -0.91690 -0.90702 Alpha occ. eigenvalues -- -0.90024 -0.87394 -0.86728 -0.86233 -0.85853 Alpha occ. eigenvalues -- -0.84145 -0.82403 -0.81438 -0.81220 -0.80066 Alpha occ. eigenvalues -- -0.78487 -0.77472 -0.76501 -0.76299 -0.75433 Alpha occ. eigenvalues -- -0.75260 -0.74769 -0.73169 -0.72794 -0.72314 Alpha occ. eigenvalues -- -0.72146 -0.71746 -0.71623 -0.71249 -0.70751 Alpha occ. eigenvalues -- -0.70065 -0.69878 -0.69682 -0.69439 -0.68519 Alpha occ. eigenvalues -- -0.68159 -0.67512 -0.67410 -0.65470 -0.65164 Alpha occ. eigenvalues -- -0.63798 -0.63358 -0.63227 -0.63149 -0.62433 Alpha occ. eigenvalues -- -0.61988 -0.61675 -0.60896 -0.60751 -0.60426 Alpha occ. eigenvalues -- -0.60222 -0.59868 -0.59721 -0.59241 -0.58914 Alpha occ. eigenvalues -- -0.58590 -0.58209 -0.57745 -0.57655 -0.57634 Alpha occ. eigenvalues -- -0.56604 -0.56469 -0.56369 -0.56278 -0.55745 Alpha occ. eigenvalues -- -0.55616 -0.55506 -0.55119 -0.55006 -0.54230 Alpha occ. eigenvalues -- -0.54001 -0.53773 -0.53061 -0.52603 -0.52320 Alpha occ. eigenvalues -- -0.51641 -0.51361 -0.50784 -0.50450 -0.49656 Alpha occ. eigenvalues -- -0.49129 -0.48666 -0.48567 -0.46982 -0.44925 Alpha occ. eigenvalues -- -0.44815 -0.44293 -0.42493 -0.42138 -0.42014 Alpha occ. eigenvalues -- -0.41585 -0.41133 -0.39820 -0.39098 -0.38626 Alpha occ. eigenvalues -- -0.37217 -0.36163 -0.35199 -0.35137 -0.33770 Alpha occ. eigenvalues -- -0.32358 -0.25420 -0.23454 Alpha virt. eigenvalues -- 0.03849 0.09614 0.14086 0.15341 0.20581 Alpha virt. eigenvalues -- 0.24473 0.25904 0.25966 0.26837 0.27223 Alpha virt. eigenvalues -- 0.29234 0.29559 0.36816 0.40069 0.41410 Alpha virt. eigenvalues -- 0.41800 0.42463 0.44726 0.45498 0.46526 Alpha virt. eigenvalues -- 0.46909 0.47037 0.47646 0.48274 0.48722 Alpha virt. eigenvalues -- 0.49036 0.50112 0.50356 0.50574 0.51379 Alpha virt. eigenvalues -- 0.51765 0.52169 0.52394 0.52751 0.53055 Alpha virt. eigenvalues -- 0.53559 0.53781 0.54001 0.54109 0.54408 Alpha virt. eigenvalues -- 0.54626 0.55006 0.55221 0.56297 0.57032 Alpha virt. eigenvalues -- 0.57203 0.57661 0.58023 0.58125 0.58185 Alpha virt. eigenvalues -- 0.59003 0.59076 0.59889 0.60082 0.60576 Alpha virt. eigenvalues -- 0.60957 0.61356 0.61704 0.61908 0.62067 Alpha virt. eigenvalues -- 0.62332 0.63574 0.63891 0.64110 0.64161 Alpha virt. eigenvalues -- 0.64855 0.65308 0.65790 0.65904 0.66163 Alpha virt. eigenvalues -- 0.66621 0.66830 0.67350 0.67849 0.68214 Alpha virt. eigenvalues -- 0.68991 0.69519 0.69619 0.69855 0.70011 Alpha virt. eigenvalues -- 0.70249 0.70595 0.72193 0.72633 0.73201 Alpha virt. eigenvalues -- 0.73567 0.74162 0.74671 0.75074 0.75715 Alpha virt. eigenvalues -- 0.77280 0.77862 0.78532 0.78817 0.81413 Alpha virt. eigenvalues -- 0.82400 0.82982 0.83853 0.84953 0.85464 Alpha virt. eigenvalues -- 0.90558 0.92540 0.93675 0.94102 0.94742 Alpha virt. eigenvalues -- 0.96982 0.97065 0.97819 0.98402 0.98911 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.396241 2 Co 1.039258 3 N -0.373977 4 N -0.376956 5 C 0.175364 6 C 0.196692 7 C -0.166518 8 C -0.118959 9 H 0.069022 10 C 0.197867 11 C -0.117275 12 C -0.122773 13 H 0.116727 14 C -0.139076 15 C 0.199007 16 C -0.114935 17 C -0.102820 18 H 0.077308 19 C 0.046471 20 H 0.061658 21 C -0.103488 22 C -0.120898 23 H 0.117164 24 C 0.202966 25 C 0.164063 26 C -0.131340 27 C -0.118356 28 H 0.092809 29 N -0.396900 30 N -0.291732 31 C 0.014352 32 C 0.037669 33 C 0.182215 34 N -0.310900 35 H 0.122561 36 H 0.063588 37 H 0.091866 38 C 0.045109 39 H 0.088610 40 H 0.075370 41 H 0.077773 42 H 0.083697 43 H 0.087672 44 H 0.094654 45 H 0.087277 46 H 0.097266 47 H 0.082906 48 H 0.076387 49 H 0.083191 50 H 0.079874 51 H 0.270021 52 H 0.099826 53 H 0.116835 54 H 0.083561 55 S -0.223137 56 C -0.190447 57 H 0.029708 58 H 0.041167 59 C 0.036204 60 H 0.093192 61 N -0.383804 62 H 0.186025 63 C 0.312605 64 O -0.307400 65 N -0.367944 66 H 0.204825 67 C -0.028400 68 H 0.089412 69 H 0.078550 70 C 0.299621 71 O -0.289720 72 C -0.136690 73 H 0.080629 74 H 0.067693 75 C -0.100769 76 H 0.068185 77 H 0.079461 78 C 0.018287 79 H 0.076492 80 N -0.430232 81 H 0.180906 82 H 0.181556 83 C 0.319623 84 O -0.330196 85 H 0.255328 86 O -0.296814 87 C 0.336375 88 H 0.224626 89 O -0.308901 90 O -0.261523 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.396241 2 Co 1.039258 3 N -0.373977 4 N -0.376956 5 C 0.175364 6 C 0.196692 7 C -0.097497 8 C 0.061126 9 H 0.000000 10 C 0.197867 11 C 0.062896 12 C 0.077145 13 H 0.000000 14 C -0.062689 15 C 0.199007 16 C 0.056805 17 C 0.058049 18 H 0.000000 19 C 0.108129 20 H 0.000000 21 C 0.060492 22 C 0.074039 23 H 0.000000 24 C 0.202966 25 C 0.164063 26 C -0.047643 27 C 0.063970 28 H 0.000000 29 N -0.396900 30 N -0.021711 31 C 0.114178 32 C 0.154504 33 C 0.304776 34 N -0.310900 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.108697 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 -0.223137 56 C -0.119573 57 H 0.000000 58 H 0.000000 59 C 0.129396 60 H 0.000000 61 N -0.197779 62 H 0.000000 63 C 0.312605 64 O -0.307400 65 N -0.163119 66 H 0.000000 67 C 0.139562 68 H 0.000000 69 H 0.000000 70 C 0.299621 71 O -0.289720 72 C 0.011632 73 H 0.000000 74 H 0.000000 75 C 0.046877 76 H 0.000000 77 H 0.000000 78 C 0.094779 79 H 0.000000 80 N -0.067771 81 H 0.000000 82 H 0.000000 83 C 0.319623 84 O -0.074868 85 H 0.000000 86 O -0.296814 87 C 0.336375 88 H 0.000000 89 O -0.084276 90 O -0.261523 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 26336.5590 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.8474 Y= -2.8673 Z= -0.4578 Tot= 15.1287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.4099 YY= -238.7686 ZZ= -250.6198 XY= 8.4200 XZ= 3.1022 YZ= -1.8023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 66.8562 YY= -27.5025 ZZ= -39.3537 XY= 8.4200 XZ= 3.1022 YZ= -1.8023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 282.0816 YYY= -79.2702 ZZZ= -16.5340 XYY= -59.5724 XXY= -55.5042 XXZ= -57.3638 XZZ= 103.1906 YZZ= -1.6974 YYZ= -22.9779 XYZ= 14.6329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12020.1414 YYYY= -8369.0330 ZZZZ= -5122.2973 XXXY= 163.5521 XXXZ= 219.5940 YYYX= 205.6144 YYYZ= 56.7457 ZZZX= 101.2736 ZZZY= -27.7954 XXYY= -3422.8372 XXZZ= -3897.8394 YYZZ= -2314.8478 XXYZ= 60.0711 YYXZ= 64.1434 ZZXY= 34.8730 N-N= 8.464987345204D+03 E-N=-2.611418462052D+04 KE= 3.876646670960D+03 Leave Link 601 at Thu Jun 5 20:01:40 2008, MaxMem=10737418240 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\SP\RCIS-FC\STO-3G\C32H41Co1N9O6S1(1+)\ZNAMESKI\05 -Jun-2008\0\\#P CIS(Root=100)\\td1_01CIS\\1,1\N,0,2.22620201,-1.846904 99,-0.235156\Co,0,2.0764451,0.074146,-0.042844\N,0,1.87367499,1.965474 96,-0.051729\N,0,2.24798107,0.32537901,-1.91811001\C,0,2.0811491,-2.52 389002,-1.43254495\C,0,2.04019308,-1.07983196,2.62724304\C,0,2.3564720 2,-2.345083,2.13703203\C,0,1.82817197,-0.77555299,4.09349108\H,0,2.484 21311,-3.1397419,2.86086297\C,0,2.3547821,-2.70402288,0.79047102\C,0,2 .44179106,-4.13095284,0.30027899\C,0,2.01816797,-4.01112223,-1.1735199 7\H,0,0.98111099,-4.3338809,-1.29869699\C,0,1.96443999,-1.93545997,-2. 66006207\C,0,2.00756693,-0.52622002,-2.8694849\C,0,1.77920496,0.184718 ,-4.1892972\C,0,1.50702906,1.636693,-3.72464395\H,0,1.78390205,2.38528 299,-4.46789503\C,0,2.36609912,1.70328999,-2.45280194\H,0,3.4111681,1. 82623398,-2.76840901\C,0,1.00131905,3.75846004,-1.30671799\C,0,0.85253 602,4.04034185,0.20945001\H,0,-0.162247,4.31181479,0.506136\C,0,1.2545 8598,2.7115829,0.81088799\C,0,1.32223701,1.05321503,2.63121605\C,0,1.0 0586104,2.29079604,2.15476203\C,0,1.13094997,0.59637803,4.06291819\H,0 ,1.24694896,-1.55345595,4.59049892\N,0,1.823982,0.008348,1.87288499\N, 0,6.28497505,-0.018244,-0.006018\C,0,4.76617002,1.097278,1.09967804\C, 0,6.11665201,0.94090998,0.96983099\C,0,5.06025314,-0.40734401,-0.42996 299\N,0,4.12010813,0.25036499,0.223364\H,0,4.89590311,-1.147645,-1.194 76998\H,0,3.07495809,3.24821305,-1.16069996\H,0,0.95855898,-0.26336899 ,-4.75191402\C,0,2.1270051,2.7133441,-1.30797005\H,0,0.067521,3.341092 11,-1.68904305\H,0,1.24873805,4.64937019,-1.88542104\H,0,1.53470504,4. 8317399,0.54515398\H,0,0.53661001,2.99841595,2.82548308\H,0,1.542135,1 .31191301,4.77579212\H,0,0.062167,0.50440401,4.27783012\H,0,2.79962492 ,-0.72778898,4.59678221\H,0,1.80077899,-4.79455614,0.881495\H,0,3.4707 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4,1.05510604,0.732759\H,0,-4.07145691,0.456184,-0.288643\C,0,-4.700502 87,1.99197698,1.12475896\H,0,-5.75104523,1.70335102,1.20455098\H,0,-4. 39339876,2.3462379,2.10932207\C,0,-4.57658482,3.15487003,0.125508\H,0, -5.14109802,4.00278997,0.526438\N,0,-5.07590103,2.893502,-1.23889506\H ,0,-5.06082582,1.90536404,-1.47214699\H,0,-6.02579212,3.22216201,-1.36 134303\C,0,-3.11931491,3.66286707,0.029796\O,0,-2.7283299,3.94205689,- 1.21550798\H,0,-3.51264596,3.70957208,-1.77304101\O,0,-2.40454197,3.80 848908,0.99184102\C,0,-5.15162277,-1.99713397,-1.18603098\H,0,-6.77293 015,-2.01231003,-0.137041\O,0,-6.35054588,-1.48509097,-0.82775402\O,0, -4.45377684,-1.41714704,-1.96861005\\Version=IA64L-G03RevE.01\State=1- A\HF=-3907.2124959\MP2=-3909.8025034\RMSD=5.016e-09\Thermal=0.\PG=C01 [X(C32H41Co1N9O6S1)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 1 hours 28 minutes 9.7 seconds. File lengths (MBytes): RWF= 13705 Int= 0 D2E= 0 Chk= 296 Scr= 1 Normal termination of Gaussian 03 at Thu Jun 5 20:01:48 2008.