Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=RCowp2CIS.gjf Output=RCowp2CIS.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/R/Gau-24111.inp -scrdir=/home/vasiliy.znamenskiy/R/ Entering Link 1 = /share/apps//g03/l1.exe PID= 24112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, 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: AM64L-G03RevD.02 1-Mar-2006 29-Jul-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=7700MB %chk=RCowp2CIS.chk ---------------------------------------------------------------------- #p CIS=(nstates=100)/lanl2dz nosymm geom=(PrintInputOrien) pop=regular ---------------------------------------------------------------------- 1/38=1/1; 2/9=2000,15=1,17=6,18=5,40=1/2; 3/5=6,6=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; 9/41=100,42=3/14; 6//1; 99/5=1,9=1/99; Leave Link 1 at Tue Jul 29 11:19:31 2008, MaxMem= 1009254400 cpu: 14.1 (Enter /share/apps//g03/l101.exe) ------------------------- RCo + water charge=+2 CIS ------------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 O Co 1 B1 C 2 B2 1 A1 N 2 B3 1 A2 3 D1 0 N 2 B4 4 A3 1 D2 0 N 2 B5 4 A4 5 D3 0 C 4 B6 2 A5 5 D4 0 C 2 B7 4 A6 7 D5 0 C 8 B8 2 A7 4 D6 0 H 3 B9 8 A8 2 D7 0 C 4 B10 7 A9 6 D8 0 C 11 B11 4 A10 7 D9 0 C 7 B12 4 A11 11 D10 0 H 13 B13 7 A12 4 D11 0 C 7 B14 4 A13 11 D12 0 C 6 B15 2 A14 4 D13 0 C 16 B16 6 A15 2 D14 0 C 17 B17 16 A16 6 D15 0 H 18 B18 17 A17 16 D16 0 C 6 B19 2 A18 4 D17 0 H 20 B20 6 A19 2 D18 0 C 5 B21 2 A20 4 D19 0 C 22 B22 5 A21 2 D20 0 H 23 B23 22 A22 5 D21 0 C 5 B24 2 A23 4 D22 0 C 8 B25 2 A24 4 D23 0 C 26 B26 8 A25 2 D24 0 C 26 B27 8 A26 2 D25 0 H 9 B28 8 A27 2 D26 0 N 8 B29 2 A28 4 D27 0 N 2 B30 4 A29 11 D28 0 C 31 B31 2 A30 4 D29 0 C 32 B32 31 A31 2 D30 0 C 31 B33 2 A32 4 D31 0 N 34 B34 31 A33 2 D32 0 H 34 B35 31 A34 2 D33 0 H 5 B36 2 A35 4 D34 0 H 17 B37 16 A36 6 D35 0 C 5 B38 2 A37 4 D36 0 H 22 B39 5 A38 2 D37 0 H 22 B40 5 A39 2 D38 0 H 23 B41 22 A40 5 D39 0 H 27 B42 26 A41 8 D40 0 H 28 B43 26 A42 8 D41 0 H 28 B44 26 A43 8 D42 0 H 9 B45 8 A44 2 D43 0 H 12 B46 11 A45 4 D44 0 H 12 B47 11 A46 4 D45 0 H 15 B48 7 A47 4 D46 0 H 13 B49 7 A48 4 D47 0 H 17 B50 16 A49 6 D48 0 H 31 B51 2 A50 4 D49 0 H 32 B52 31 A51 2 D50 0 H 33 B53 32 A52 31 D51 0 H 18 B54 17 A53 16 D52 0 H 2 B55 4 A54 11 D53 0 H 1 B56 2 A55 4 D54 0 Variables: B1 2.06313 B2 3.28303 B3 1.94016 B4 1.89039 B5 1.89708 B6 1.38895 B7 2.92644 B8 1.50806 B9 1.08221 B10 1.34946 B11 1.50862 B12 1.51263 B13 1.09394 B14 1.36516 B15 1.30076 B16 1.51485 B17 1.54923 B18 1.0896 B19 1.48952 B20 1.09686 B21 2.35295 B22 1.54933 B23 1.0912 B24 1.30357 B25 2.2548 B26 1.36939 B27 1.5118 B28 1.09067 B29 1.35048 B30 4.04968 B31 2.18647 B32 1.36361 B33 1.3454 B34 1.32871 B35 1.0761 B36 2.08008 B37 1.091 B38 1.48659 B39 1.09308 B40 1.08942 B41 1.09666 B42 1.08214 B43 1.09066 B44 1.09405 B45 1.09513 B46 1.09078 B47 1.09517 B48 1.08225 B49 1.0906 B50 1.09671 B51 1.0111 B52 1.07514 B53 1.07664 B54 1.09286 B55 2.64399 B56 0.96554 A1 94.98867 A2 86.21357 A3 171.65625 A4 92.03681 A5 124.25755 A6 71.8312 A7 143.99202 A8 117.32038 A9 111.16396 A10 110.98451 A11 109.63993 A12 109.74799 A13 124.89714 A14 127.63535 A15 110.7362 A16 102.02719 A17 113.13009 A18 119.38515 A19 106.65908 A20 147.29791 A21 69.49765 A22 114.33715 A23 128.99465 A24 68.08717 A25 159.09424 A26 75.8585 A27 111.83185 A28 33.16835 A29 86.486 A30 45.37754 A31 37.27444 A32 26.60756 A33 109.39997 A34 124.35635 A35 119.91782 A36 111.91829 A37 119.10975 A38 102.51773 A39 145.14491 A40 111.44793 A41 118.29338 A42 111.54102 A43 109.74267 A44 109.14917 A45 111.76184 A46 109.19798 A47 118.3142 A48 111.58337 A49 109.96336 A50 151.92521 A51 166.29496 A52 131.53325 A53 109.88459 A54 69.42028 A55 118.43876 D1 46.55731 D2 -41.13485 D3 -45.54215 D4 33.47086 D5 168.811 D6 -170.61331 D7 176.02163 D8 -173.10773 D9 6.08599 D10 1.68188 D11 110.94299 D12 179.70466 D13 22.7003 D14 158.75675 D15 -17.03001 D16 152.41214 D17 -173.71815 D18 107.77689 D19 -20.98469 D20 153.32846 D21 -130.25017 D22 110.76245 D23 -162.40714 D24 -1.46998 D25 177.31662 D26 138.06696 D27 -163.71535 D28 83.557 D29 -136.42288 D30 -179.60306 D31 42.81901 D32 -0.70946 D33 179.02028 D34 -96.25599 D35 -139.59626 D36 -61.18322 D37 46.18484 D38 -105.61658 D39 108.24429 D40 176.6628 D41 130.02297 D42 -111.71156 D43 -103.91446 D44 -133.67566 D45 108.46846 D46 -175.20533 D47 -130.82312 D48 101.42522 D49 43.87313 D50 -179.15911 D51 -179.98689 D52 -86.0718 D53 -94.59498 D54 157.55497 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= 16 59 12 14 14 14 12 12 12 1 AtmWgt= 15.9949146 58.9331978 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 7 0 2 2 2 0 0 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 42.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 4.6270000 0.0000000 0.4037610 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 12 12 12 12 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 0 0 1 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= 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 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 12 12 12 12 1 14 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 NucSpn= 1 0 0 1 0 0 0 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= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 14 12 12 12 14 1 1 1 12 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 2 0 0 0 2 1 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= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 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 IAtWgt= 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue Jul 29 11:19:45 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 27 0 0.000000 0.000000 2.063129 3 6 0 3.270596 0.000000 2.348617 4 7 0 1.331196 1.405601 1.935005 5 7 0 -1.423723 -1.240868 1.980489 6 7 0 -1.425468 1.247355 1.957927 7 6 0 1.050206 2.718495 1.579294 8 6 0 2.648766 -1.235953 2.206320 9 6 0 3.382254 -2.553585 2.196957 10 1 0 4.340812 0.002008 2.509309 11 6 0 2.652195 1.230605 2.148000 12 6 0 3.389462 2.544948 2.078192 13 6 0 2.335835 3.512356 1.508606 14 1 0 2.551442 3.774885 0.468748 15 6 0 -0.194711 3.201345 1.295218 16 6 0 -1.396546 2.445860 1.453223 17 6 0 -2.792412 2.908480 1.089464 18 6 0 -3.580977 1.575030 1.075226 19 1 0 -4.638615 1.700756 1.305036 20 6 0 -2.825432 0.774976 2.146654 21 1 0 -3.152357 1.143836 3.126536 22 6 0 -3.633166 -1.676830 1.298835 23 6 0 -2.815217 -2.991161 1.361331 24 1 0 -2.889848 -3.610273 0.465878 25 6 0 -1.405628 -2.485472 1.593291 26 6 0 1.044499 -2.739520 1.706559 27 6 0 -0.204130 -3.241394 1.453028 28 6 0 2.326173 -3.540383 1.668218 29 1 0 4.287270 -2.509696 1.589850 30 7 0 1.325761 -1.417940 2.005517 31 7 0 -0.020855 0.725522 6.047229 32 6 0 -0.009545 -1.080667 4.815079 33 6 0 -0.022639 -0.649716 6.108737 34 6 0 -0.008005 1.102807 4.755875 35 7 0 0.002242 0.023595 3.980856 36 1 0 -0.010669 2.125807 4.422031 37 1 0 -3.051631 -1.038748 3.259465 38 1 0 -2.808394 3.448534 0.141644 39 6 0 -2.811403 -0.766697 2.224338 40 1 0 -3.646796 -1.288786 0.277047 41 1 0 -4.663202 -1.801139 1.631129 42 1 0 -3.122876 -3.615007 2.209163 43 1 0 -0.291242 -4.283384 1.174287 44 1 0 2.245820 -4.453236 2.259645 45 1 0 2.540504 -3.845772 0.639752 46 1 0 3.695994 -2.797337 3.217473 47 1 0 4.292642 2.470259 1.471161 48 1 0 3.709381 2.832350 3.085395 49 1 0 -0.282765 4.224280 0.953003 50 1 0 2.259794 4.449175 2.061781 51 1 0 -3.172367 3.592424 1.857983 52 1 0 -0.028948 1.353486 6.839646 53 1 0 -0.008423 -2.087072 4.436836 54 1 0 -0.032593 -1.188743 7.040674 55 1 0 -3.491876 1.100945 0.094586 56 1 0 0.812628 0.285368 -0.436644 57 1 0 -0.304230 -0.792642 -0.459807 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry C22H27CoN6O(2+) Framework group C1[X(C22H27CoN6O)] Deg. of freedom 165 Full point group C1 Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 27 0 0.000000 0.000000 2.063129 3 6 0 3.270596 0.000000 2.348617 4 7 0 1.331196 1.405601 1.935005 5 7 0 -1.423723 -1.240868 1.980489 6 7 0 -1.425468 1.247355 1.957927 7 6 0 1.050206 2.718495 1.579294 8 6 0 2.648766 -1.235953 2.206320 9 6 0 3.382254 -2.553585 2.196957 10 1 0 4.340812 0.002008 2.509309 11 6 0 2.652195 1.230605 2.148000 12 6 0 3.389462 2.544948 2.078192 13 6 0 2.335835 3.512356 1.508606 14 1 0 2.551442 3.774885 0.468748 15 6 0 -0.194711 3.201345 1.295218 16 6 0 -1.396546 2.445860 1.453223 17 6 0 -2.792412 2.908480 1.089464 18 6 0 -3.580977 1.575030 1.075226 19 1 0 -4.638615 1.700756 1.305036 20 6 0 -2.825432 0.774976 2.146654 21 1 0 -3.152357 1.143836 3.126536 22 6 0 -3.633166 -1.676830 1.298835 23 6 0 -2.815217 -2.991161 1.361331 24 1 0 -2.889848 -3.610273 0.465878 25 6 0 -1.405628 -2.485472 1.593291 26 6 0 1.044499 -2.739520 1.706559 27 6 0 -0.204130 -3.241394 1.453028 28 6 0 2.326173 -3.540383 1.668218 29 1 0 4.287270 -2.509696 1.589850 30 7 0 1.325761 -1.417940 2.005517 31 7 0 -0.020855 0.725522 6.047229 32 6 0 -0.009545 -1.080667 4.815079 33 6 0 -0.022639 -0.649716 6.108737 34 6 0 -0.008005 1.102807 4.755875 35 7 0 0.002242 0.023595 3.980856 36 1 0 -0.010669 2.125807 4.422031 37 1 0 -3.051631 -1.038748 3.259465 38 1 0 -2.808394 3.448534 0.141644 39 6 0 -2.811403 -0.766697 2.224338 40 1 0 -3.646796 -1.288786 0.277047 41 1 0 -4.663202 -1.801139 1.631129 42 1 0 -3.122876 -3.615007 2.209163 43 1 0 -0.291242 -4.283384 1.174287 44 1 0 2.245820 -4.453236 2.259645 45 1 0 2.540504 -3.845772 0.639752 46 1 0 3.695994 -2.797337 3.217473 47 1 0 4.292642 2.470259 1.471161 48 1 0 3.709381 2.832350 3.085395 49 1 0 -0.282765 4.224280 0.953003 50 1 0 2.259794 4.449175 2.061781 51 1 0 -3.172367 3.592424 1.857983 52 1 0 -0.028948 1.353486 6.839646 53 1 0 -0.008423 -2.087072 4.436836 54 1 0 -0.032593 -1.188743 7.040674 55 1 0 -3.491876 1.100945 0.094586 56 1 0 0.812628 0.285368 -0.436644 57 1 0 -0.304230 -0.792642 -0.459807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1984734 0.1889103 0.1430091 Leave Link 202 at Tue Jul 29 11:19:57 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 337 basis functions, 886 primitive gaussians, 339 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 3612.2864507566 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= 57 NActive= 57 NUniq= 57 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 11:20:16 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21528 NPrTT= 158552 LenC2= 20309 LenP2D= 83624. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 337 RedAO= T NBF= 337 NBsUse= 337 1.00D-06 NBFU= 337 Leave Link 302 at Tue Jul 29 11:20:35 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /share/apps//g03/l308.exe) Leave Link 308 at Tue Jul 29 11:20:50 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 11:21:06 2008, MaxMem= 1009254400 cpu: 6.8 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 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 Harris En= -1424.12785948699 Leave Link 401 at Tue Jul 29 11:21:44 2008, MaxMem= 1009254400 cpu: 104.4 (Enter /share/apps//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. Two-electron integral symmetry not used. IEnd= 423005 IEndB= 423005 NGot=1009254400 MDV=1008963296 LenX=1008963296 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -1392.62542559926 DIIS: error= 9.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1392.62542559926 IErMin= 1 ErrMin= 9.55D-02 ErrMax= 9.55D-02 EMaxC= 1.00D-01 BMatC= 1.28D+00 BMatP= 1.28D+00 IDIUse=3 WtCom= 4.54D-02 WtEn= 9.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.548 Goal= None Shift= 0.000 GapD= 0.548 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.10D-03 MaxDP=2.16D-01 OVMax= 1.65D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.84D-03 CP: 9.50D-01 E= -1393.16879321216 Delta-E= -0.543367612894 Rises=F Damp=T DIIS: error= 3.82D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1393.16879321216 IErMin= 2 ErrMin= 3.82D-02 ErrMax= 3.82D-02 EMaxC= 1.00D-01 BMatC= 2.44D-01 BMatP= 1.28D+00 IDIUse=3 WtCom= 6.18D-01 WtEn= 3.82D-01 Coeff-Com: -0.373D+00 0.137D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.230D+00 0.123D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.26D-03 MaxDP=7.23D-02 DE=-5.43D-01 OVMax= 7.66D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-03 CP: 9.05D-01 1.86D+00 E= -1393.68446732655 Delta-E= -0.515674114387 Rises=F Damp=F DIIS: error= 1.78D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1393.68446732655 IErMin= 3 ErrMin= 1.78D-02 ErrMax= 1.78D-02 EMaxC= 1.00D-01 BMatC= 4.39D-02 BMatP= 2.44D-01 IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 Coeff-Com: -0.191D+00 0.445D+00 0.745D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D+00 0.366D+00 0.791D+00 Gap= 0.466 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=7.20D-02 DE=-5.16D-01 OVMax= 6.95D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.92D-04 CP: 9.07D-01 1.88D+00 7.76D-01 E= -1393.72745882053 Delta-E= -0.042991493980 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1393.72745882053 IErMin= 4 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 4.39D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.293D-01-0.108D+00 0.296D+00 0.782D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D-01-0.963D-01 0.265D+00 0.805D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.05D-04 MaxDP=2.21D-02 DE=-4.30D-02 OVMax= 1.80D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.83D-04 CP: 9.05D-01 1.91D+00 9.34D-01 8.65D-01 E= -1393.73957142121 Delta-E= -0.012112600687 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1393.73957142121 IErMin= 5 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: 0.214D-01-0.437D-01-0.992D-01-0.125D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.210D-01-0.428D-01-0.974D-01-0.122D+00 0.124D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=8.92D-03 DE=-1.21D-02 OVMax= 1.03D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 9.05D-01 1.91D+00 9.67D-01 9.55D-01 1.37D+00 E= -1393.74112572182 Delta-E= -0.001554300603 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1393.74112572182 IErMin= 6 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 9.31D-05 BMatP= 5.37D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.799D-03 0.417D-02-0.558D-01-0.140D+00 0.350D+00 0.841D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.794D-03 0.414D-02-0.554D-01-0.139D+00 0.348D+00 0.842D+00 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=2.58D-03 DE=-1.55D-03 OVMax= 3.98D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 9.05D-01 1.91D+00 9.77D-01 9.61D-01 1.51D+00 CP: 9.60D-01 E= -1393.74129194113 Delta-E= -0.000166219313 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1393.74129194113 IErMin= 7 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 7.24D-06 BMatP= 9.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.179D-02 0.382D-02 0.306D-02-0.156D-02-0.722D-01 0.662D-01 Coeff-Com: 0.100D+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: -0.179D-02 0.381D-02 0.306D-02-0.155D-02-0.721D-01 0.661D-01 Coeff: 0.100D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=7.64D-04 DE=-1.66D-04 OVMax= 1.49D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 9.05D-01 1.91D+00 9.76D-01 9.66D-01 1.54D+00 CP: 1.05D+00 1.13D+00 E= -1393.74131174289 Delta-E= -0.000019801760 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1393.74131174289 IErMin= 8 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 7.24D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.608D-03 0.175D-03 0.118D-01 0.271D-01-0.843D-01-0.142D+00 Coeff-Com: 0.173D+00 0.101D+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 0.100D+01 Coeff: -0.607D-03 0.175D-03 0.118D-01 0.271D-01-0.842D-01-0.141D+00 Coeff: 0.173D+00 0.101D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=7.10D-04 DE=-1.98D-05 OVMax= 8.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.48D-06 CP: 9.05D-01 1.91D+00 9.76D-01 9.66D-01 1.55D+00 CP: 1.08D+00 1.33D+00 1.29D+00 E= -1393.74131842726 Delta-E= -0.000006684370 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1393.74131842726 IErMin= 9 ErrMin= 8.23D-05 ErrMax= 8.23D-05 EMaxC= 1.00D-01 BMatC= 5.59D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.903D-03-0.805D-03 0.381D-03 0.163D-01-0.105D-01 Coeff-Com: -0.233D+00-0.112D-01 0.124D+01 Coeff: 0.422D-03-0.903D-03-0.805D-03 0.381D-03 0.163D-01-0.105D-01 Coeff: -0.233D+00-0.112D-01 0.124D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=6.91D-04 DE=-6.68D-06 OVMax= 5.73D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.00D-06 CP: 9.05D-01 1.91D+00 9.75D-01 9.67D-01 1.55D+00 CP: 1.10D+00 1.39D+00 1.59D+00 1.60D+00 E= -1393.74132116266 Delta-E= -0.000002735405 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1393.74132116266 IErMin=10 ErrMin= 5.72D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 5.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.157D-04-0.319D-02-0.660D-02 0.229D-01 0.378D-01 Coeff-Com: -0.472D-01-0.264D+00-0.972D-03 0.126D+01 Coeff: 0.140D-03-0.157D-04-0.319D-02-0.660D-02 0.229D-01 0.378D-01 Coeff: -0.472D-01-0.264D+00-0.972D-03 0.126D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=5.55D-04 DE=-2.74D-06 OVMax= 4.59D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.09D+00 1.41D+00 1.70D+00 2.04D+00 1.67D+00 E= -1393.74132240536 Delta-E= -0.000001242699 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1393.74132240536 IErMin=11 ErrMin= 3.83D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03 0.395D-03 0.472D-03 0.404D-03-0.894D-02 0.495D-03 Coeff-Com: 0.106D+00 0.328D-02-0.555D+00 0.163D-01 0.144D+01 Coeff: -0.198D-03 0.395D-03 0.472D-03 0.404D-03-0.894D-02 0.495D-03 Coeff: 0.106D+00 0.328D-02-0.555D+00 0.163D-01 0.144D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.44D-04 DE=-1.24D-06 OVMax= 4.48D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.78D+00 2.38D+00 2.47D+00 CP: 1.67D+00 E= -1393.74132317123 Delta-E= -0.000000765873 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1393.74132317123 IErMin=12 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-04 0.412D-04 0.162D-02 0.283D-02-0.116D-01-0.179D-01 Coeff-Com: 0.415D-01 0.123D+00-0.465D-01-0.620D+00 0.170D+00 0.136D+01 Coeff: -0.755D-04 0.412D-04 0.162D-02 0.283D-02-0.116D-01-0.179D-01 Coeff: 0.415D-01 0.123D+00-0.465D-01-0.620D+00 0.170D+00 0.136D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.72D-04 DE=-7.66D-07 OVMax= 3.37D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.95D-07 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.79D+00 2.55D+00 3.00D+00 CP: 2.47D+00 1.70D+00 E= -1393.74132349398 Delta-E= -0.000000322742 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1393.74132349398 IErMin=13 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-04-0.120D-03 0.152D-03 0.134D-03 0.986D-03-0.271D-02 Coeff-Com: -0.228D-01 0.123D-01 0.153D+00-0.110D+00-0.379D+00 0.197D+00 Coeff-Com: 0.115D+01 Coeff: 0.543D-04-0.120D-03 0.152D-03 0.134D-03 0.986D-03-0.271D-02 Coeff: -0.228D-01 0.123D-01 0.153D+00-0.110D+00-0.379D+00 0.197D+00 Coeff: 0.115D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.57D-04 DE=-3.23D-07 OVMax= 1.98D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 8.34D-07 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.80D+00 2.62D+00 3.00D+00 CP: 2.83D+00 2.15D+00 1.48D+00 E= -1393.74132359152 Delta-E= -0.000000097546 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1393.74132359152 IErMin=14 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 7.10D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-05 0.425D-04-0.446D-03-0.750D-03 0.255D-02 0.594D-02 Coeff-Com: -0.155D-02-0.350D-01-0.508D-01 0.192D+00 0.114D+00-0.419D+00 Coeff-Com: -0.396D+00 0.159D+01 Coeff: -0.532D-05 0.425D-04-0.446D-03-0.750D-03 0.255D-02 0.594D-02 Coeff: -0.155D-02-0.350D-01-0.508D-01 0.192D+00 0.114D+00-0.419D+00 Coeff: -0.396D+00 0.159D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=1.30D-04 DE=-9.75D-08 OVMax= 1.48D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 4.32D-07 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.81D+00 2.65D+00 3.00D+00 CP: 2.97D+00 2.37D+00 2.06D+00 1.52D+00 E= -1393.74132364797 Delta-E= -0.000000056445 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1393.74132364797 IErMin=15 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 7.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-04 0.677D-04 0.451D-04 0.251D-03-0.186D-02-0.307D-03 Coeff-Com: 0.153D-01 0.578D-02-0.888D-01 0.132D-01 0.233D+00-0.186D-01 Coeff-Com: -0.680D+00-0.521D+00 0.204D+01 Coeff: -0.372D-04 0.677D-04 0.451D-04 0.251D-03-0.186D-02-0.307D-03 Coeff: 0.153D-01 0.578D-02-0.888D-01 0.132D-01 0.233D+00-0.186D-01 Coeff: -0.680D+00-0.521D+00 0.204D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.02D-04 DE=-5.64D-08 OVMax= 2.17D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.81D+00 2.67D+00 3.00D+00 CP: 3.00D+00 2.63D+00 2.76D+00 2.29D+00 2.76D+00 E= -1393.74132371177 Delta-E= -0.000000063804 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1393.74132371177 IErMin=16 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05-0.355D-04 0.439D-03 0.787D-03-0.280D-02-0.603D-02 Coeff-Com: 0.320D-02 0.382D-01 0.398D-01-0.192D+00-0.802D-01 0.420D+00 Coeff-Com: 0.254D+00-0.170D+01 0.453D+00 0.177D+01 Coeff: 0.205D-05-0.355D-04 0.439D-03 0.787D-03-0.280D-02-0.603D-02 Coeff: 0.320D-02 0.382D-01 0.398D-01-0.192D+00-0.802D-01 0.420D+00 Coeff: 0.254D+00-0.170D+01 0.453D+00 0.177D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.63D-04 DE=-6.38D-08 OVMax= 2.82D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.81D+00 2.70D+00 3.00D+00 CP: 3.00D+00 2.91D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.36D+00 E= -1393.74132375891 Delta-E= -0.000000047136 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1393.74132375891 IErMin=17 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 6.44D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.268D-04-0.235D-04-0.126D-03 0.903D-03 0.173D-03 Coeff-Com: -0.620D-02-0.401D-02 0.295D-01 0.236D-02-0.929D-01 0.215D-01 Coeff-Com: 0.244D+00 0.295D+00-0.833D+00-0.113D+00 0.146D+01 Coeff: 0.149D-04-0.268D-04-0.235D-04-0.126D-03 0.903D-03 0.173D-03 Coeff: -0.620D-02-0.401D-02 0.295D-01 0.236D-02-0.929D-01 0.215D-01 Coeff: 0.244D+00 0.295D+00-0.833D+00-0.113D+00 0.146D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=1.17D-04 DE=-4.71D-08 OVMax= 1.29D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.82D+00 2.71D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.55D+00 E= -1393.74132376808 Delta-E= -0.000000009175 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1393.74132376808 IErMin=18 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 6.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05 0.966D-05-0.105D-03-0.189D-03 0.735D-03 0.139D-02 Coeff-Com: -0.501D-03-0.898D-02-0.713D-02 0.453D-01 0.752D-02-0.841D-01 Coeff-Com: -0.711D-01 0.407D+00-0.138D+00-0.393D+00 0.506D-01 0.119D+01 Coeff: -0.103D-05 0.966D-05-0.105D-03-0.189D-03 0.735D-03 0.139D-02 Coeff: -0.501D-03-0.898D-02-0.713D-02 0.453D-01 0.752D-02-0.841D-01 Coeff: -0.711D-01 0.407D+00-0.138D+00-0.393D+00 0.506D-01 0.119D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=3.32D-05 DE=-9.17D-09 OVMax= 3.97D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 9.05D-01 1.91D+00 9.75D-01 9.68D-01 1.55D+00 CP: 1.10D+00 1.42D+00 1.82D+00 2.72D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.71D+00 1.47D+00 E= -1393.74132376952 Delta-E= -0.000000001439 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1393.74132376952 IErMin=19 ErrMin= 9.28D-07 ErrMax= 9.28D-07 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-05 0.100D-04 0.313D-04 0.941D-04-0.540D-03-0.497D-03 Coeff-Com: 0.260D-02 0.275D-02-0.824D-02-0.112D-01 0.296D-01 0.195D-01 Coeff-Com: -0.846D-01-0.193D+00 0.335D+00 0.147D+00-0.582D+00-0.301D+00 Coeff-Com: 0.164D+01 Coeff: -0.656D-05 0.100D-04 0.313D-04 0.941D-04-0.540D-03-0.497D-03 Coeff: 0.260D-02 0.275D-02-0.824D-02-0.112D-01 0.296D-01 0.195D-01 Coeff: -0.846D-01-0.193D+00 0.335D+00 0.147D+00-0.582D+00-0.301D+00 Coeff: 0.164D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.45D-05 DE=-1.44D-09 OVMax= 2.06D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1393.74132377071 Delta-E= -0.000000001188 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1393.74132377071 IErMin=20 ErrMin= 5.97D-07 ErrMax= 5.97D-07 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-06-0.335D-05 0.305D-04 0.553D-04-0.225D-03-0.415D-03 Coeff-Com: 0.157D-03 0.253D-02 0.236D-02-0.133D-01-0.209D-02 0.254D-01 Coeff-Com: 0.179D-01-0.127D+00 0.447D-01 0.131D+00-0.279D-01-0.383D+00 Coeff-Com: 0.813D-01 0.125D+01 Coeff: 0.599D-06-0.335D-05 0.305D-04 0.553D-04-0.225D-03-0.415D-03 Coeff: 0.157D-03 0.253D-02 0.236D-02-0.133D-01-0.209D-02 0.254D-01 Coeff: 0.179D-01-0.127D+00 0.447D-01 0.131D+00-0.279D-01-0.383D+00 Coeff: 0.813D-01 0.125D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=7.74D-06 DE=-1.19D-09 OVMax= 8.88D-06 Cycle 21 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 E= -1393.74132377084 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1393.74132377084 IErMin=20 ErrMin= 4.11D-07 ErrMax= 4.11D-07 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-06-0.134D-05-0.167D-04 0.758D-04 0.138D-03-0.192D-03 Coeff-Com: -0.394D-03-0.412D-03 0.326D-02-0.276D-02-0.830D-02 0.165D-01 Coeff-Com: 0.551D-01-0.825D-01-0.444D-01 0.157D+00 0.835D-01-0.481D+00 Coeff-Com: -0.926D-01 0.140D+01 Coeff: 0.703D-06-0.134D-05-0.167D-04 0.758D-04 0.138D-03-0.192D-03 Coeff: -0.394D-03-0.412D-03 0.326D-02-0.276D-02-0.830D-02 0.165D-01 Coeff: 0.551D-01-0.825D-01-0.444D-01 0.157D+00 0.835D-01-0.481D+00 Coeff: -0.926D-01 0.140D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=5.21D-06 DE=-1.32D-10 OVMax= 5.16D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.54D+00 E= -1393.74132377092 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1393.74132377092 IErMin=20 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 7.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-05-0.891D-05 0.486D-04 0.776D-04-0.136D-03-0.421D-03 Coeff-Com: -0.354D-03 0.243D-02 0.721D-03-0.715D-02 0.123D-02 0.300D-01 Coeff-Com: -0.143D-01-0.378D-01 0.160D-01 0.105D+00-0.683D-02-0.457D+00 Coeff-Com: 0.736D-01 0.130D+01 Coeff: -0.489D-05-0.891D-05 0.486D-04 0.776D-04-0.136D-03-0.421D-03 Coeff: -0.354D-03 0.243D-02 0.721D-03-0.715D-02 0.123D-02 0.300D-01 Coeff: -0.143D-01-0.378D-01 0.160D-01 0.105D+00-0.683D-02-0.457D+00 Coeff: 0.736D-01 0.130D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=2.63D-06 DE=-7.73D-11 OVMax= 2.42D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.77D+00 1.63D+00 E= -1393.74132377092 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1393.74132377092 IErMin=20 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 8.06D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-05-0.178D-04-0.269D-04 0.524D-05 0.149D-03 0.956D-04 Coeff-Com: -0.876D-03 0.118D-02 0.826D-03-0.235D-02-0.152D-01 0.215D-01 Coeff-Com: 0.887D-02-0.345D-01-0.231D-01 0.130D+00-0.648D-02-0.338D+00 Coeff-Com: 0.203D-01 0.124D+01 Coeff: 0.314D-05-0.178D-04-0.269D-04 0.524D-05 0.149D-03 0.956D-04 Coeff: -0.876D-03 0.118D-02 0.826D-03-0.235D-02-0.152D-01 0.215D-01 Coeff: 0.887D-02-0.345D-01-0.231D-01 0.130D+00-0.648D-02-0.338D+00 Coeff: 0.203D-01 0.124D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.21D-06 DE=-3.64D-12 OVMax= 1.07D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 5.11D-09 CP: 1.00D+00 1.84D+00 1.98D+00 1.54D+00 E= -1393.74132377095 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1393.74132377095 IErMin=20 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 8.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-05-0.356D-06 0.215D-04 0.534D-04-0.612D-04-0.193D-03 Coeff-Com: 0.114D-03 0.745D-03-0.697D-03-0.535D-02 0.425D-02 0.636D-02 Coeff-Com: -0.333D-02-0.278D-01 0.225D-02 0.123D+00-0.185D-01-0.364D+00 Coeff-Com: 0.283D-01 0.125D+01 Coeff: -0.548D-05-0.356D-06 0.215D-04 0.534D-04-0.612D-04-0.193D-03 Coeff: 0.114D-03 0.745D-03-0.697D-03-0.535D-02 0.425D-02 0.636D-02 Coeff: -0.333D-02-0.278D-01 0.225D-02 0.123D+00-0.185D-01-0.364D+00 Coeff: 0.283D-01 0.125D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=6.19D-09 MaxDP=9.21D-07 DE=-2.55D-11 OVMax= 7.56D-07 SCF Done: E(RHF) = -1393.74132377 A.U. after 24 cycles Convg = 0.6186D-08 -V/T = 2.0424 S**2 = 0.0000 KE= 1.337067969516D+03 PE=-1.043245677231D+04 EE= 4.089361028265D+03 Leave Link 502 at Tue Jul 29 11:56:57 2008, MaxMem= 1009254400 cpu: 8348.7 (Enter /share/apps//g03/l801.exe) ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 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 9.47D-05 Largest core mixing into a valence orbital is 4.80D-05 Range of M.O.s used for correlation: 30 337 NBasis= 337 NAE= 112 NBE= 112 NFC= 29 NFV= 0 NROrb= 308 NOA= 83 NOB= 83 NVA= 225 NVB= 225 **** Warning!!: The largest alpha MO coefficient is 0.10797425D+02 Leave Link 801 at Tue Jul 29 11:57:10 2008, MaxMem= 1009254400 cpu: 5.3 (Enter /share/apps//g03/l804.exe) Closed-shell transformation, MDV= 1009254400 ITran=3 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 83 LenV= 1006155756 LASXX= 503854156 LTotXX= 503854156 LenRXX= 1018494577 LTotAB= 514640421 MaxLAS= 1323397152 LenRXY= 0 NonZer= 1522348733 LenScr= 2285760512 LnRSAI= 1323397152 LnScr1= 1987043328 LExtra= 0 Total= 6614695569 MaxDsk= -1 SrtSym= T ITran= 3 DoSDTr: NPSUse= 4 JobTyp=0 Pass 1: I= 1 to 83. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1503227067D+00 E2= -0.3597422191D+00 alpha-beta T2 = 0.8346336378D+00 E2= -0.2079488028D+01 beta-beta T2 = 0.1503227067D+00 E2= -0.3597422191D+00 ANorm= 0.1461259406D+01 E2= -0.2798972466D+01 EUMP2= -0.13965402962369D+04 Leave Link 804 at Tue Jul 29 17:35:45 2008, MaxMem= 1009254400 cpu: 63063.7 (Enter /share/apps//g03/l914.exe) RHF ground state MDV=1009254400 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: 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. 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: 37350 Iteration 1 Dimension 400 NMult 400 New state 4 was old state 5 New state 5 was old state 7 New state 7 was old state 4 New state 8 was old state 12 New state 9 was old state 8 New state 10 was old state 9 New state 11 was old state 10 New state 12 was old state 19 New state 14 was old state 32 New state 15 was old state 23 New state 16 was old state 24 New state 18 was old state 43 New state 19 was old state 46 New state 20 was old state 31 New state 21 was old state 20 New state 22 was old state 15 New state 23 was old state 11 New state 24 was old state 52 New state 25 was old state 14 New state 26 was old state 63 New state 27 was old state 22 New state 28 was old state 25 New state 29 was old state 21 New state 31 was old state 27 New state 32 was old state 22 New state 33 was old state 27 New state 34 was old state 29 New state 35 was old state 16 New state 36 was old state 16 New state 37 was old state 33 New state 38 was old state 33 New state 39 was old state 73 New state 40 was old state 37 New state 41 was old state 44 New state 42 was old state 35 New state 43 was old state 76 New state 44 was old state 34 New state 45 was old state 34 New state 46 was old state 50 New state 47 was old state 77 New state 48 was old state 45 New state 49 was old state 50 New state 50 was old state 64 New state 51 was old state 64 New state 52 was old state 58 New state 53 was old state 48 New state 54 was old state 42 New state 55 was old state 87 New state 56 was old state 38 New state 57 was old state 52 New state 58 was old state 56 New state 59 was old state 57 New state 60 was old state 76 New state 61 was old state 39 New state 62 was old state 53 New state 63 was old state 49 New state 64 was old state 47 New state 65 was old state 76 New state 66 was old state 102 New state 67 was old state 48 New state 68 was old state 83 New state 69 was old state 47 New state 70 was old state 51 New state 71 was old state 51 New state 72 was old state 83 New state 73 was old state 72 New state 74 was old state 86 New state 75 was old state 74 New state 76 was old state 55 New state 78 was old state 113 New state 79 was old state 84 New state 80 was old state 67 New state 81 was old state 77 New state 82 was old state 170 New state 83 was old state 170 New state 84 was old state 80 New state 85 was old state 80 New state 86 was old state 55 New state 87 was old state 82 New state 88 was old state 69 New state 89 was old state 186 New state 90 was old state 82 New state 91 was old state 90 New state 92 was old state 104 New state 93 was old state 53 New state 94 was old state 107 New state 95 was old state 60 New state 96 was old state 93 New state 97 was old state 60 New state 98 was old state 101 New state 99 was old state 91 New state 100 was old state 88 Excitation Energies [eV] at current iteration: Root 1 : 4.299765914920560 Root 2 : 5.904093801439091 Root 3 : 6.510928062730835 Root 4 : 6.586977624286211 Root 5 : 6.821581037276094 Root 6 : 6.876017286825735 Root 7 : 7.156616832637010 Root 8 : 7.184957733727788 Root 9 : 7.261319791244523 Root 10 : 7.447847386623664 Root 11 : 7.616537280016892 Root 12 : 7.687049106892745 Root 13 : 7.891939495196000 Root 14 : 7.913433700046042 Root 15 : 7.942541086728840 Root 16 : 8.041805352817940 Root 17 : 8.100190043251301 Root 18 : 8.140929371115805 Root 19 : 8.307933603555220 Root 20 : 8.379076006843448 Root 21 : 8.439420320645711 Root 22 : 8.469669942516870 Root 23 : 8.504085156798144 Root 24 : 8.614272495264881 Root 25 : 8.694195742101847 Root 26 : 8.763586279603446 Root 27 : 8.843973701047894 Root 28 : 8.872992014457516 Root 29 : 8.892475781299696 Root 30 : 8.941133311110779 Root 31 : 9.015817951965760 Root 32 : 9.035461961965002 Root 33 : 9.135559869341076 Root 34 : 9.169562364247112 Root 35 : 9.291602938797737 Root 36 : 9.364785435156127 Root 37 : 9.399829560346912 Root 38 : 9.496929879559028 Root 39 : 9.532540348509102 Root 40 : 9.558214325264464 Root 41 : 9.610621934949156 Root 42 : 9.631765748706972 Root 43 : 9.651320955540687 Root 44 : 9.751732122740661 Root 45 : 9.765243967313092 Root 46 : 9.820020766251798 Root 47 : 9.866753159188336 Root 48 : 9.871756929164496 Root 49 : 9.907037741156511 Root 50 : 9.922233482504659 Root 51 : 9.980452584043055 Root 52 : 10.049985006295000 Root 53 : 10.085104129626480 Root 54 : 10.109425891432400 Root 55 : 10.151614039857250 Root 56 : 10.167698942636930 Root 57 : 10.243146556011190 Root 58 : 10.280192767984540 Root 59 : 10.298539758897720 Root 60 : 10.353280937926220 Root 61 : 10.389079429427130 Root 62 : 10.477721262467680 Root 63 : 10.524859999368230 Root 64 : 10.547811942549970 Root 65 : 10.581109953227400 Root 66 : 10.635828051408940 Root 67 : 10.655644480140540 Root 68 : 10.675779958605670 Root 69 : 10.693482852877760 Root 70 : 10.704656306948990 Root 71 : 10.747785385767270 Root 72 : 10.755894064796800 Root 73 : 10.802965006544910 Root 74 : 10.850360350338710 Root 75 : 10.862434949225430 Root 76 : 10.874867214902260 Root 77 : 10.895862670307750 Root 78 : 10.911341129080610 Root 79 : 10.941339711292500 Root 80 : 11.017459455859420 Root 81 : 11.033246210052960 Root 82 : 11.071452368826300 Root 83 : 11.090150207165660 Root 84 : 11.117300179463710 Root 85 : 11.137176892968530 Root 86 : 11.146030499083990 Root 87 : 11.209251895310610 Root 88 : 11.246275258741130 Root 89 : 11.283803034526990 Root 90 : 11.327632045337160 Root 91 : 11.360086446837850 Root 92 : 11.371638406493540 Root 93 : 11.409453611384810 Root 94 : 11.427330783640000 Root 95 : 11.435076077974110 Root 96 : 11.449712576063470 Root 97 : 11.496795312191270 Root 98 : 11.514694815441130 Root 99 : 11.530189260497170 Root 100 : 11.546027671912210 Root 101 : 11.573726295645670 Root 102 : 11.596269908332420 Root 103 : 11.618090033901210 Root 104 : 11.619085735364740 Root 105 : 11.654059253628160 Root 106 : 11.664271664091670 Root 107 : 11.705990413992650 Root 108 : 11.723569891934860 Root 109 : 11.748421769329840 Root 110 : 11.780178522270410 Root 111 : 11.821211928795530 Root 112 : 11.842554286066730 Root 113 : 11.876801444019640 Root 114 : 11.880538240604730 Root 115 : 11.889857427982660 Root 116 : 11.917075404750880 Root 117 : 11.931335899154350 Root 118 : 11.943487832460960 Root 119 : 11.979584575808730 Root 120 : 11.986590756643020 Root 121 : 12.003305862923210 Root 122 : 12.022755438206790 Root 123 : 12.084379845510060 Root 124 : 12.107733374108880 Root 125 : 12.111004381630160 Root 126 : 12.137403885097540 Root 127 : 12.160500438359760 Root 128 : 12.168091323340140 Root 129 : 12.175922094071290 Root 130 : 12.207989515309540 Root 131 : 12.292188274868200 Root 132 : 12.302572473050350 Root 133 : 12.322522285213050 Root 134 : 12.326707059331650 Root 135 : 12.340155097782560 Root 136 : 12.368852642103320 Root 137 : 12.377148863079140 Root 138 : 12.411194176076230 Root 139 : 12.432070867974540 Root 140 : 12.439206006454650 Root 141 : 12.453735377658560 Root 142 : 12.468272077120260 Root 143 : 12.472036886443630 Root 144 : 12.489098582128190 Root 145 : 12.528048126366630 Root 146 : 12.551905238990860 Root 147 : 12.558322636594070 Root 148 : 12.574934254857350 Root 149 : 12.582975753797900 Root 150 : 12.590078057351650 Root 151 : 12.613793464294060 Root 152 : 12.648121249524760 Root 153 : 12.664491243854860 Root 154 : 12.678967582280180 Root 155 : 12.688003978163550 Root 156 : 12.723062178156780 Root 157 : 12.742386158857350 Root 158 : 12.755124735282560 Root 159 : 12.779684560473320 Root 160 : 12.800149763977990 Root 161 : 12.809953115976780 Root 162 : 12.812349459168980 Root 163 : 12.835338469954980 Root 164 : 12.864625232640750 Root 165 : 12.880580595438270 Root 166 : 12.902176652878130 Root 167 : 12.915245544648470 Root 168 : 12.918987651905620 Root 169 : 12.924369555863710 Root 170 : 12.947073009698940 Root 171 : 12.962896636045200 Root 172 : 12.975125133987850 Root 173 : 13.004845146903250 Root 174 : 13.016454313588740 Root 175 : 13.023800320084840 Root 176 : 13.040542618929690 Root 177 : 13.051294805269300 Root 178 : 13.066829857987800 Root 179 : 13.075496721086750 Root 180 : 13.086453537387880 Root 181 : 13.101372700796260 Root 182 : 13.111991810498540 Root 183 : 13.124065245811960 Root 184 : 13.134800074166290 Root 185 : 13.135473162600730 Root 186 : 13.148868874750570 Root 187 : 13.170423456724530 Root 188 : 13.188531869185730 Root 189 : 13.203390453107020 Root 190 : 13.209953640143770 Root 191 : 13.234498644958830 Root 192 : 13.242990120766100 Root 193 : 13.260111725014310 Root 194 : 13.267112800296170 Root 195 : 13.280915025283410 Root 196 : 13.301834306460290 Root 197 : 13.317406488626490 Root 198 : 13.320469572535190 Root 199 : 13.344471025448860 Root 200 : 13.350033240973350 Root 201 : 13.371160220811210 Root 202 : 13.377021191574330 Root 203 : 13.402832719717210 Root 204 : 13.413567446090430 Root 205 : 13.426747170577550 Root 206 : 13.440273288839580 Root 207 : 13.446915248154190 Root 208 : 13.466492261430080 Root 209 : 13.488825364393600 Root 210 : 13.498183796121360 Root 211 : 13.509616192177740 Root 212 : 13.519263316931770 Root 213 : 13.530639416049700 Root 214 : 13.557662896470570 Root 215 : 13.563921976101550 Root 216 : 13.578412240967510 Root 217 : 13.590669153185000 Root 218 : 13.602069862475470 Root 219 : 13.613128183220800 Root 220 : 13.617107015977410 Root 221 : 13.624861421962470 Root 222 : 13.653278387724320 Root 223 : 13.655353578673090 Root 224 : 13.684323079441040 Root 225 : 13.688424727495540 Root 226 : 13.711731417849670 Root 227 : 13.714371408509480 Root 228 : 13.736205863492990 Root 229 : 13.755857984719990 Root 230 : 13.767502466310280 Root 231 : 13.778738720160690 Root 232 : 13.798173770212790 Root 233 : 13.818413391528750 Root 234 : 13.831620514392620 Root 235 : 13.838665475903040 Root 236 : 13.851500311914480 Root 237 : 13.873562435780700 Root 238 : 13.879049213472350 Root 239 : 13.884948793628650 Root 240 : 13.905454240931570 Root 241 : 13.924588191771010 Root 242 : 13.931012099233060 Root 243 : 13.939777765651740 Root 244 : 13.954585536302990 Root 245 : 13.957732519573750 Root 246 : 13.967300329038270 Root 247 : 13.984964813362470 Root 248 : 13.987452137833710 Root 249 : 13.995082378886950 Root 250 : 14.011265068342620 Root 251 : 14.016713360763270 Root 252 : 14.028796911003550 Root 253 : 14.044261714995020 Root 254 : 14.052826108736020 Root 255 : 14.060340384118840 Root 256 : 14.080018484756020 Root 257 : 14.083209680848920 Root 258 : 14.104194215865350 Root 259 : 14.110278687438160 Root 260 : 14.115675694637190 Root 261 : 14.140471278783320 Root 262 : 14.151377404120080 Root 263 : 14.163496980155220 Root 264 : 14.175482930415280 Root 265 : 14.187687515876910 Root 266 : 14.199034010838720 Root 267 : 14.210935861518980 Root 268 : 14.212934465696390 Root 269 : 14.227894743411680 Root 270 : 14.247026631514610 Root 271 : 14.256158031862370 Root 272 : 14.258833620278300 Root 273 : 14.263889022549980 Root 274 : 14.285473657326530 Root 275 : 14.295211062013180 Root 276 : 14.311593312441710 Root 277 : 14.320709956877650 Root 278 : 14.323944498785060 Root 279 : 14.332871243930330 Root 280 : 14.340571856519290 Root 281 : 14.358264189076080 Root 282 : 14.361340292091290 Root 283 : 14.368190029186400 Root 284 : 14.389458056533850 Root 285 : 14.398923696810790 Root 286 : 14.405701656658710 Root 287 : 14.421131030949020 Root 288 : 14.446559771309830 Root 289 : 14.458010553519340 Root 290 : 14.465316428443080 Root 291 : 14.466511796257080 Root 292 : 14.473385672499470 Root 293 : 14.500066833184960 Root 294 : 14.518453755503240 Root 295 : 14.524214088578610 Root 296 : 14.540528404084790 Root 297 : 14.552156741437400 Root 298 : 14.556949285955450 Root 299 : 14.561727893250350 Root 300 : 14.578138905963190 Root 301 : 14.589915484307840 Root 302 : 14.593990906935120 Root 303 : 14.612212659656360 Root 304 : 14.627150192485180 Root 305 : 14.640292552086840 Root 306 : 14.641271857433120 Root 307 : 14.644106364559870 Root 308 : 14.658886806208960 Root 309 : 14.668415530228220 Root 310 : 14.674891536062300 Root 311 : 14.676957323381190 Root 312 : 14.681608783662800 Root 313 : 14.706646447026010 Root 314 : 14.712808926982180 Root 315 : 14.715507212244370 Root 316 : 14.733930314153900 Root 317 : 14.736776864056710 Root 318 : 14.744302257775920 Root 319 : 14.758781785363810 Root 320 : 14.762534168747110 Root 321 : 14.780595105520840 Root 322 : 14.788455184641930 Root 323 : 14.794637768513380 Root 324 : 14.820614665044090 Root 325 : 14.829679388289790 Root 326 : 14.840501366589230 Root 327 : 14.844718392044530 Root 328 : 14.880846338996010 Root 329 : 14.882901672413700 Root 330 : 14.895106043224670 Root 331 : 14.898183278254160 Root 332 : 14.907317765782320 Root 333 : 14.920000375149000 Root 334 : 14.932319190827570 Root 335 : 14.934671751751440 Root 336 : 14.943806906658390 Root 337 : 14.955445589699990 Root 338 : 14.961801428510030 Root 339 : 14.983167994474920 Root 340 : 15.000233083871530 Root 341 : 15.005156537241600 Root 342 : 15.020849309003660 Root 343 : 15.021361709214330 Root 344 : 15.030266322060130 Root 345 : 15.047055846156500 Root 346 : 15.065281640783880 Root 347 : 15.083379360166500 Root 348 : 15.089219513679100 Root 349 : 15.111607275313390 Root 350 : 15.132530109087320 Root 351 : 15.138076368241830 Root 352 : 15.141919237924840 Root 353 : 15.150348817636390 Root 354 : 15.157625473318770 Root 355 : 15.162515939751390 Root 356 : 15.175913187662900 Root 357 : 15.191574575783610 Root 358 : 15.197548665165830 Root 359 : 15.209796917393530 Root 360 : 15.231100995799140 Root 361 : 15.240205602980650 Root 362 : 15.254461412402680 Root 363 : 15.278477752989790 Root 364 : 15.281427728772050 Root 365 : 15.290693930110910 Root 366 : 15.325685234876730 Root 367 : 15.332087445795670 Root 368 : 15.340441570867730 Root 369 : 15.346544971373020 Root 370 : 15.377749485322350 Root 371 : 15.385244645011840 Root 372 : 15.393804413848210 Root 373 : 15.395532429004180 Root 374 : 15.409397885746930 Root 375 : 15.416096651973890 Root 376 : 15.433718869961060 Root 377 : 15.447637411601870 Root 378 : 15.465950689359980 Root 379 : 15.470738484099980 Root 380 : 15.489871457610420 Root 381 : 15.498702958375950 Root 382 : 15.506422029186170 Root 383 : 15.520448584459770 Root 384 : 15.544553897317260 Root 385 : 15.629948481161380 Root 386 : 15.647234493078080 Root 387 : 15.671772511738820 Root 388 : 15.682162751768680 Root 389 : 15.741612284378810 Root 390 : 15.769586872682100 Root 391 : 15.784370407948160 Root 392 : 15.818883173617890 Root 393 : 15.821009190133200 Root 394 : 15.904948071510440 Root 395 : 15.985985430205770 Root 396 : 16.030399178828290 Root 397 : 16.042193711294160 Root 398 : 16.118497478920170 Root 399 : 16.226285905108980 Root 400 : 16.258762787798500 Iteration 2 Dimension 800 NMult 800 New state 1 was old state 9 Root 1 not converged, maximum delta is 0.380685966634310 New state 2 was old state 27 Root 2 not converged, maximum delta is 0.353115928054134 New state 3 was old state 1 Root 3 not converged, maximum delta is 0.032363462275547 New state 4 was old state 6 Root 4 not converged, maximum delta is 0.405112684944823 New state 5 was old state 2 Root 5 not converged, maximum delta is 0.359183708555649 New state 6 was old state 2 Root 6 not converged, maximum delta is 0.198543689721636 New state 7 was old state 4 Root 7 not converged, maximum delta is 0.369465279154165 New state 8 was old state 5 Root 8 not converged, maximum delta is 0.116663308404794 New state 9 was old state 11 Root 9 not converged, maximum delta is 0.352105849817028 New state 10 was old state 3 Root 10 not converged, maximum delta is 0.167732983986385 New state 11 was old state 4 Root 11 not converged, maximum delta is 0.206223688600353 New state 12 was old state 6 Root 12 not converged, maximum delta is 0.152304212963166 New state 13 was old state 7 Root 13 not converged, maximum delta is 0.091755580774864 New state 14 was old state 8 Root 14 not converged, maximum delta is 0.132508849805001 New state 15 was old state 10 Root 15 not converged, maximum delta is 0.196477599327986 New state 16 was old state 9 Root 16 not converged, maximum delta is 0.155500009744364 New state 17 was old state 14 Root 17 not converged, maximum delta is 0.176710672932967 New state 18 was old state 16 Root 18 not converged, maximum delta is 0.142416115653343 New state 19 was old state 18 Root 19 not converged, maximum delta is 0.125228031819838 New state 20 was old state 19 Root 20 not converged, maximum delta is 0.117931079604623 New state 21 was old state 12 Root 21 not converged, maximum delta is 0.278197194874089 New state 22 was old state 13 Root 22 not converged, maximum delta is 0.230679557107851 New state 23 was old state 17 Root 23 not converged, maximum delta is 0.162660130891429 New state 24 was old state 21 Root 24 not converged, maximum delta is 0.314578748281015 New state 25 was old state 26 Root 25 not converged, maximum delta is 0.127135356940291 New state 26 was old state 17 Root 26 not converged, maximum delta is 0.242951922698143 New state 27 was old state 20 Root 27 not converged, maximum delta is 0.277074523621418 New state 28 was old state 30 Root 28 not converged, maximum delta is 0.206696355222038 New state 29 was old state 20 Root 29 not converged, maximum delta is 0.202978118542277 New state 30 was old state 21 Root 30 not converged, maximum delta is 0.278822234504706 New state 31 was old state 24 Root 31 not converged, maximum delta is 0.199167425988171 New state 32 was old state 31 Root 32 not converged, maximum delta is 0.339031784173350 New state 33 was old state 24 Root 33 not converged, maximum delta is 0.405983436329726 New state 34 was old state 29 Root 34 not converged, maximum delta is 0.163313932261020 New state 35 was old state 25 Root 35 not converged, maximum delta is 0.158267688031853 New state 36 was old state 27 Root 36 not converged, maximum delta is 0.269030187122963 New state 37 was old state 28 Root 37 not converged, maximum delta is 0.126793594348110 New state 38 was old state 39 Root 38 not converged, maximum delta is 0.215713426577538 New state 39 was old state 43 Root 39 not converged, maximum delta is 0.171988202689144 New state 40 was old state 47 Root 40 not converged, maximum delta is 0.190259399116393 New state 41 was old state 27 Root 41 not converged, maximum delta is 0.251609582760999 New state 42 was old state 33 Root 42 not converged, maximum delta is 0.153942663256260 New state 43 was old state 34 Root 43 not converged, maximum delta is 0.112171895722381 New state 44 was old state 35 Root 44 not converged, maximum delta is 0.280602473348948 New state 45 was old state 36 Root 45 not converged, maximum delta is 0.236220978572480 New state 46 was old state 37 Root 46 not converged, maximum delta is 0.179591752282265 New state 47 was old state 37 Root 47 not converged, maximum delta is 0.232267934316605 New state 48 was old state 52 Root 48 not converged, maximum delta is 0.190802251998007 New state 49 was old state 55 Root 49 not converged, maximum delta is 0.216320249364627 New state 50 was old state 54 Root 50 not converged, maximum delta is 0.196754907476442 New state 51 was old state 56 Root 51 not converged, maximum delta is 0.198954089459732 New state 52 was old state 40 Root 52 not converged, maximum delta is 0.199163966419056 New state 53 was old state 38 Root 53 not converged, maximum delta is 0.199211246803249 New state 54 was old state 41 Root 54 not converged, maximum delta is 0.151503710750644 New state 55 was old state 44 Root 55 not converged, maximum delta is 0.185567280508437 New state 56 was old state 46 Root 56 not converged, maximum delta is 0.235442292685465 New state 57 was old state 41 Root 57 not converged, maximum delta is 0.146744061406928 New state 58 was old state 60 Root 58 not converged, maximum delta is 0.154059425795896 New state 59 was old state 58 Root 59 not converged, maximum delta is 0.103483786516950 New state 60 was old state 48 Root 60 not converged, maximum delta is 0.303347118224105 New state 61 was old state 53 Root 61 not converged, maximum delta is 0.206366133216778 New state 62 was old state 49 Root 62 not converged, maximum delta is 0.344944969680243 New state 63 was old state 62 Root 63 not converged, maximum delta is 0.189856554834387 Root 64 not converged, maximum delta is 0.242660453504244 Root 65 not converged, maximum delta is 0.223834705184807 New state 66 was old state 53 Root 66 not converged, maximum delta is 0.207880066562176 New state 67 was old state 57 Root 67 not converged, maximum delta is 0.327895637990175 New state 68 was old state 59 Root 68 not converged, maximum delta is 0.280224322429914 New state 69 was old state 61 Root 69 not converged, maximum delta is 0.296485959973955 New state 70 was old state 57 Root 70 not converged, maximum delta is 0.165061709326059 New state 71 was old state 66 Root 71 not converged, maximum delta is 0.170109146215548 New state 72 was old state 73 Root 72 not converged, maximum delta is 0.199128577135257 New state 73 was old state 67 Root 73 not converged, maximum delta is 0.318035807889669 New state 74 was old state 63 Root 74 not converged, maximum delta is 0.139293757461030 New state 75 was old state 68 Root 75 not converged, maximum delta is 0.181753483455207 New state 76 was old state 61 Root 76 not converged, maximum delta is 0.104330154255353 New state 77 was old state 68 Root 77 not converged, maximum delta is 0.177765920317915 New state 78 was old state 70 Root 78 not converged, maximum delta is 0.388855578569202 New state 79 was old state 69 Root 79 not converged, maximum delta is 0.200976986544567 New state 80 was old state 74 Root 80 not converged, maximum delta is 0.159078458942721 New state 81 was old state 65 Root 81 not converged, maximum delta is 0.195261591883937 New state 82 was old state 73 Root 82 not converged, maximum delta is 0.103700107084018 New state 83 was old state 89 Root 83 not converged, maximum delta is 0.178095622907997 New state 84 was old state 75 Root 84 not converged, maximum delta is 0.192203136435289 New state 85 was old state 77 Root 85 not converged, maximum delta is 0.150163417313886 New state 86 was old state 78 Root 86 not converged, maximum delta is 0.223644612624795 New state 87 was old state 75 Root 87 not converged, maximum delta is 0.171753340189232 New state 88 was old state 79 Root 88 not converged, maximum delta is 0.141237604165601 New state 89 was old state 69 Root 89 not converged, maximum delta is 0.148661990572674 New state 90 was old state 81 Root 90 not converged, maximum delta is 0.180391317058879 New state 91 was old state 96 Root 91 not converged, maximum delta is 0.244516198678925 New state 92 was old state 76 Root 92 not converged, maximum delta is 0.154211662963789 New state 93 was old state 82 Root 93 not converged, maximum delta is 0.140188366951592 New state 94 was old state 85 Root 94 not converged, maximum delta is 0.172461945926183 New state 95 was old state 89 Root 95 not converged, maximum delta is 0.197342631215407 New state 96 was old state 83 Root 96 not converged, maximum delta is 0.151222283326409 New state 97 was old state 80 Root 97 not converged, maximum delta is 0.208872815624718 New state 98 was old state 80 Root 98 not converged, maximum delta is 0.128747986225172 New state 99 was old state 87 Root 99 not converged, maximum delta is 0.122235220802311 New state 100 was old state 92 Root 100 not converged, maximum delta is 0.167566498373092 Excitation Energies [eV] at current iteration: Root 1 : 2.899759769090387 Change is -4.361560022154136 Root 2 : 3.379210055733048 Change is -5.464763645314846 Root 3 : 3.976789485947896 Change is -0.322976428972663 Root 4 : 5.051580600169511 Change is -1.824436686656224 Root 5 : 5.156371257256483 Change is -0.747722544182608 Root 6 : 5.342546507503273 Change is -0.561547293935817 Root 7 : 5.797663916111570 Change is -0.789313708174642 Root 8 : 6.043987341319232 Change is -0.777593695956862 Root 9 : 6.072575526811873 Change is -1.543961753205019 Root 10 : 6.363992328203433 Change is -0.146935734527402 Root 11 : 6.686893551002044 Change is 0.099915926715834 Root 12 : 6.993058720251717 Change is 0.117041433425983 Root 13 : 7.093357164794456 Change is -0.063259667842553 Root 14 : 7.248718281113851 Change is 0.063760547386063 Root 15 : 7.254914289422091 Change is -0.192933097201573 Root 16 : 7.335597980393914 Change is 0.074278189149391 Root 17 : 7.403119177241135 Change is -0.510314522804907 Root 18 : 7.518760640707970 Change is -0.523044712109971 Root 19 : 7.538058068366820 Change is -0.602871302748985 Root 20 : 7.703979750818724 Change is -0.603953852736497 Root 21 : 7.719221869116674 Change is 0.032172762223928 Root 22 : 7.782286447502784 Change is -0.109653047693217 Root 23 : 7.919975816434141 Change is -0.180214226817160 Root 24 : 7.934671938595629 Change is -0.504748382050083 Root 25 : 8.088018621662609 Change is -0.675567657940836 Root 26 : 8.106812068010534 Change is 0.006622024759233 Root 27 : 8.256480571682753 Change is -0.122595435160697 Root 28 : 8.343345315122795 Change is -0.597787995987984 Root 29 : 8.356670269274368 Change is -0.022405737569081 Root 30 : 8.396461876564549 Change is -0.042958444081162 Root 31 : 8.414102578643481 Change is -0.200169916621400 Root 32 : 8.462863408183528 Change is -0.552954543782231 Root 33 : 8.513726651968518 Change is -0.100545843296364 Root 34 : 8.538087310179066 Change is -0.354388471120631 Root 35 : 8.591300640797478 Change is -0.102895101304369 Root 36 : 8.761213967366253 Change is -0.082759733681641 Root 37 : 8.791385932124209 Change is -0.081606082333308 Root 38 : 8.809413717249958 Change is -0.723126631259145 Root 39 : 8.832166695752420 Change is -0.819154259788266 Root 40 : 8.887642707694249 Change is -0.979110451494088 Root 41 : 9.018464920071272 Change is 0.174491219023378 Root 42 : 9.057954535166457 Change is -0.077605334174619 Root 43 : 9.079766355805759 Change is -0.089796008441353 Root 44 : 9.188861046831786 Change is -0.102741891965952 Root 45 : 9.237559933599234 Change is -0.127225501556893 Root 46 : 9.301975309200124 Change is -0.097854251146789 Root 47 : 9.313977968516173 Change is -0.085851591830740 Root 48 : 9.349459260750884 Change is -0.700525745544114 Root 49 : 9.372485384447055 Change is -0.779128655410195 Root 50 : 9.408627704231915 Change is -0.700798187200480 Root 51 : 9.419540415630445 Change is -0.748158527006482 Root 52 : 9.440650500229209 Change is -0.117563825035255 Root 53 : 9.468753409658566 Change is -0.028176469900461 Root 54 : 9.516203961189838 Change is -0.094417973759318 Root 55 : 9.527060985832353 Change is -0.224671136908309 Root 56 : 9.548830070647908 Change is -0.271190695603890 Root 57 : 9.573335443534905 Change is -0.037286491414250 Root 58 : 9.652235313854334 Change is -0.701045624071890 Root 59 : 9.738043122777365 Change is -0.542149645207180 Root 60 : 9.764681272857404 Change is -0.107075656307092 Root 61 : 9.842988468724201 Change is -0.242115660902281 Root 62 : 9.878638389598962 Change is -0.028399351557550 Root 63 : 9.899001251577390 Change is -0.578720010890287 Root 64 : 9.963196484394757 Change is -0.584615458155209 Root 65 : 9.972208157491854 Change is -0.608901795735547 Root 66 : 9.991691858830306 Change is -0.093412270796176 Root 67 : 10.013945860976520 Change is -0.229200695034668 Root 68 : 10.048128754748710 Change is -0.250411004149010 Root 69 : 10.096741616915440 Change is -0.292337812511685 Root 70 : 10.136478117769440 Change is -0.106668438241754 Root 71 : 10.155676428868490 Change is -0.480151622540452 Root 72 : 10.200293188257890 Change is -0.602671818287020 Root 73 : 10.223816715332390 Change is -0.431827764808145 Root 74 : 10.239908896494090 Change is -0.284951102874134 Root 75 : 10.305505106820290 Change is -0.370274851785378 Root 76 : 10.338918086076500 Change is -0.050161343350625 Root 77 : 10.343849356904230 Change is -0.331930601701441 Root 78 : 10.376078897743990 Change is -0.328577409205003 Root 79 : 10.417858750429350 Change is -0.275624102448403 Root 80 : 10.462344111153100 Change is -0.388016239185607 Root 81 : 10.465557024305050 Change is -0.115552928922349 Root 82 : 10.502815119190430 Change is -0.300149887354482 Root 83 : 10.507449848931120 Change is -0.776353185595871 Root 84 : 10.517771818119660 Change is -0.344663131105776 Root 85 : 10.551693087085980 Change is -0.344169583221774 Root 86 : 10.593517744855230 Change is -0.317823384225377 Root 87 : 10.614333881478520 Change is -0.248101067746912 Root 88 : 10.643445517450050 Change is -0.297894193842455 Root 89 : 10.678265081071250 Change is -0.015217771806510 Root 90 : 10.693499893415290 Change is -0.339746316637669 Root 91 : 10.722307765726200 Change is -0.727404810337266 Root 92 : 10.736088137604740 Change is -0.138779077297521 Root 93 : 10.766511439266020 Change is -0.304940929560283 Root 94 : 10.783415399705500 Change is -0.353761493263037 Root 95 : 10.813263501779010 Change is -0.470539532747986 Root 96 : 10.824626110245910 Change is -0.265524096919746 Root 97 : 10.859097159202580 Change is -0.158362296656834 Root 98 : 10.885336936546140 Change is -0.132122519313279 Root 99 : 10.947734333886850 Change is -0.261517561423761 Root 100 : 10.967105372230950 Change is -0.404533034262587 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 New state 3 was old state 4 New state 4 was old state 7 New state 5 was old state 3 New state 6 was old state 5 New state 7 was old state 9 New state 8 was old state 6 New state 9 was old state 8 New state 24 was old state 23 New state 25 was old state 27 New state 26 was old state 25 New state 27 was old state 26 New state 70 was old state 71 New state 71 was old state 70 New state 76 was old state 77 New state 77 was old state 76 Excitation Energies [eV] at current iteration: Root 1 : 1.495690679972098 Root 2 : 1.531675542341515 Root 3 : 2.411559750080570 Root 4 : 3.594778879479101 Root 5 : 3.977643015925771 Root 6 : 4.234944200569678 Root 7 : 4.322383043735286 Root 8 : 5.324426908218948 Root 9 : 6.024327697229859 Root 10 : 6.351736717337909 Root 11 : 6.548161723228346 Root 12 : 6.843291589066418 Root 13 : 7.088750423283763 Root 14 : 7.133945816250049 Root 15 : 7.242852578429883 Root 16 : 7.307786670109031 Root 17 : 7.378275189954033 Root 18 : 7.504607829694650 Root 19 : 7.522140079407764 Root 20 : 7.677680777888799 Root 21 : 7.690623995461883 Root 22 : 7.763966793936669 Root 23 : 7.835971201390445 Root 24 : 7.901538773659794 Root 25 : 8.018892481802046 Root 26 : 8.051207157197370 Root 27 : 8.071254673427172 Root 28 : 8.289228186115036 Root 29 : 8.333233490092121 Root 30 : 8.376143964134130 Root 31 : 8.406793294604553 Root 32 : 8.444081493043557 Root 33 : 8.501603643350391 Root 34 : 8.517699544707966 Root 35 : 8.583194324777645 Root 36 : 8.745094079953891 Root 37 : 8.780295799438690 Root 38 : 8.791422217817578 Root 39 : 8.813404361746965 Root 40 : 8.873798236975096 Root 41 : 8.993050524971567 Root 42 : 9.033625855657395 Root 43 : 9.070120959798093 Root 44 : 9.182923281478519 Root 45 : 9.223077830397283 Root 46 : 9.278344918251202 Root 47 : 9.297777046442178 Root 48 : 9.319268831492838 Root 49 : 9.335438814157232 Root 50 : 9.378839864058252 Root 51 : 9.386083457014045 Root 52 : 9.427889498000862 Root 53 : 9.438248420599052 Root 54 : 9.475164670973625 Root 55 : 9.513906944470664 Root 56 : 9.524060956984473 Root 57 : 9.556043745883176 Root 58 : 9.612299110567919 Root 59 : 9.701160430654646 Root 60 : 9.733895060959759 Root 61 : 9.797348317749293 Root 62 : 9.843384292025313 Root 63 : 9.874424128254436 Root 64 : 9.928294875901782 Root 65 : 9.942475583770236 Root 66 : 9.953790748315159 Root 67 : 9.982419459645467 Root 68 : 10.015710341888500 Root 69 : 10.053062804146470 Root 70 : 10.105161934489610 Root 71 : 10.121914769842180 Root 72 : 10.162259414711900 Root 73 : 10.192322408968890 Root 74 : 10.207124774963030 Root 75 : 10.259689625571690 Root 76 : 10.281615019149940 Root 77 : 10.310169528902500 Root 78 : 10.339008000925390 Root 79 : 10.400129096601040 Root 80 : 10.405103632136850 Root 81 : 10.419513791310850 Root 82 : 10.443333452127620 Root 83 : 10.460477836511590 Root 84 : 10.473754310809240 Root 85 : 10.519139751713050 Root 86 : 10.541473115239500 Root 87 : 10.588904197630300 Root 88 : 10.612091772349640 Root 89 : 10.645574039167530 Root 90 : 10.663441133818150 Root 91 : 10.682518161050280 Root 92 : 10.699088013634770 Root 93 : 10.732006668866710 Root 94 : 10.755462553801150 Root 95 : 10.774218713322790 Root 96 : 10.799585786603010 Root 97 : 10.824987761617320 Root 98 : 10.857047210949210 Root 99 : 10.914590140063260 Root 100 : 10.941346663017590 Iteration 2 Dimension 300 NMult 1100 Root 1 not converged, maximum delta is 0.042499478007470 Root 2 not converged, maximum delta is 0.081571119472159 Root 3 not converged, maximum delta is 0.031902638050538 Root 4 not converged, maximum delta is 0.022364543323084 Root 5 not converged, maximum delta is 0.002364720077721 Root 6 not converged, maximum delta is 0.009772970679791 Root 7 not converged, maximum delta is 0.029936305285239 Root 8 not converged, maximum delta is 0.003714235233194 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.004962176664486 Root 12 not converged, maximum delta is 0.008978652072091 Root 13 not converged, maximum delta is 0.001790831791043 Root 14 not converged, maximum delta is 0.004726957948923 Root 15 not converged, maximum delta is 0.002469063573745 Root 16 not converged, maximum delta is 0.003935605804969 Root 17 not converged, maximum delta is 0.004929586040839 Root 18 not converged, maximum delta is 0.005040337587669 Root 19 not converged, maximum delta is 0.004339724922461 Root 20 not converged, maximum delta is 0.012455941737021 Root 21 not converged, maximum delta is 0.003330940961006 Root 22 not converged, maximum delta is 0.003118474148428 Root 23 not converged, maximum delta is 0.016129181543610 Root 24 not converged, maximum delta is 0.005073975842931 Root 25 not converged, maximum delta is 0.017244401542516 Root 26 not converged, maximum delta is 0.014031620600401 Root 27 not converged, maximum delta is 0.037098586029601 Root 28 not converged, maximum delta is 0.005345989736939 Root 29 not converged, maximum delta is 0.005582092604236 Root 30 not converged, maximum delta is 0.004419635093796 Root 31 not converged, maximum delta is 0.004276368636382 Root 32 not converged, maximum delta is 0.008787964836046 Root 33 not converged, maximum delta is 0.007594622702065 Root 34 not converged, maximum delta is 0.010496474177188 Root 35 not converged, maximum delta is 0.002946470039773 Root 36 not converged, maximum delta is 0.003278939105775 Root 37 not converged, maximum delta is 0.017610867432813 Root 38 not converged, maximum delta is 0.013062117218377 Root 39 not converged, maximum delta is 0.006144592121467 Root 40 not converged, maximum delta is 0.001217798943907 Root 41 not converged, maximum delta is 0.006038486729781 Root 42 not converged, maximum delta is 0.008267094523931 Root 43 not converged, maximum delta is 0.005422838281174 Root 44 not converged, maximum delta is 0.004145359422992 Root 45 not converged, maximum delta is 0.003766735153088 Root 46 not converged, maximum delta is 0.006740005025343 Root 47 not converged, maximum delta is 0.010351405864737 Root 48 not converged, maximum delta is 0.008556120463139 Root 49 not converged, maximum delta is 0.010078022899172 Root 50 not converged, maximum delta is 0.033839055732681 Root 51 not converged, maximum delta is 0.043114372698315 Root 52 not converged, maximum delta is 0.056462684364090 Root 53 not converged, maximum delta is 0.046526356825110 Root 54 not converged, maximum delta is 0.021340551306623 Root 55 not converged, maximum delta is 0.002290553692427 Root 56 not converged, maximum delta is 0.007588454947823 Root 57 not converged, maximum delta is 0.003444811491668 Root 58 not converged, maximum delta is 0.009694856842189 Root 59 not converged, maximum delta is 0.009936927479673 Root 60 not converged, maximum delta is 0.018305331672964 Root 61 not converged, maximum delta is 0.015525946057975 Root 62 not converged, maximum delta is 0.021513797527343 Root 63 not converged, maximum delta is 0.015201350450600 Root 64 not converged, maximum delta is 0.013861427956005 Root 65 not converged, maximum delta is 0.025980277069454 Root 66 not converged, maximum delta is 0.015689970192025 Root 67 not converged, maximum delta is 0.029518134325727 Root 68 not converged, maximum delta is 0.007296284657479 Root 69 not converged, maximum delta is 0.019587105997324 Root 70 not converged, maximum delta is 0.020234878007526 Root 71 not converged, maximum delta is 0.012793465784060 Root 72 not converged, maximum delta is 0.014248799782041 Root 73 not converged, maximum delta is 0.019012026843727 Root 74 not converged, maximum delta is 0.020058105364419 Root 75 not converged, maximum delta is 0.015015787310716 Root 76 not converged, maximum delta is 0.012916024495648 Root 77 not converged, maximum delta is 0.015339136434317 Root 78 not converged, maximum delta is 0.016522109558379 New state 79 was old state 80 Root 79 not converged, maximum delta is 0.050639851037113 New state 80 was old state 79 Root 80 not converged, maximum delta is 0.055065269482374 Root 81 not converged, maximum delta is 0.015253362520455 Root 82 not converged, maximum delta is 0.022015167199484 Root 83 not converged, maximum delta is 0.030020581024732 Root 84 not converged, maximum delta is 0.013145936700673 Root 85 not converged, maximum delta is 0.008466082671217 Root 86 not converged, maximum delta is 0.007784396685562 Root 87 not converged, maximum delta is 0.007719923470046 Root 88 not converged, maximum delta is 0.010036173228857 Root 89 not converged, maximum delta is 0.014599097269002 Root 90 not converged, maximum delta is 0.020541650846060 Root 91 not converged, maximum delta is 0.032036921430122 Root 92 not converged, maximum delta is 0.030802794999712 Root 93 not converged, maximum delta is 0.015520542794723 Root 94 not converged, maximum delta is 0.027224514991109 Root 95 not converged, maximum delta is 0.027876625644748 Root 96 not converged, maximum delta is 0.021644488536224 Root 97 not converged, maximum delta is 0.029902149142823 Root 98 not converged, maximum delta is 0.028263794556798 Root 99 not converged, maximum delta is 0.015032983365386 Root 100 not converged, maximum delta is 0.019469537950429 Excitation Energies [eV] at current iteration: Root 1 : 1.449999560236657 Change is -0.045691119735441 Root 2 : 1.480241771885773 Change is -0.051433770455742 Root 3 : 2.319546564360418 Change is -0.092013185720152 Root 4 : 3.522702016728304 Change is -0.072076862750796 Root 5 : 3.975383077544725 Change is -0.002259938381046 Root 6 : 4.203945242266515 Change is -0.030998958303163 Root 7 : 4.227129475373621 Change is -0.095253568361665 Root 8 : 5.321139137867178 Change is -0.003287770351770 Root 9 : 6.021876328969224 Change is -0.002451368260635 Root 10 : 6.349518136326078 Change is -0.002218581011831 Root 11 : 6.544643306686190 Change is -0.003518416542157 Root 12 : 6.837773245081594 Change is -0.005518343984824 Root 13 : 7.086519080744377 Change is -0.002231342539386 Root 14 : 7.130648745900747 Change is -0.003297070349302 Root 15 : 7.240305564488157 Change is -0.002547013941726 Root 16 : 7.304644640249081 Change is -0.003142029859949 Root 17 : 7.373574655711161 Change is -0.004700534242872 Root 18 : 7.502125233641359 Change is -0.002482596053290 Root 19 : 7.519687844558939 Change is -0.002452234848826 Root 20 : 7.673744962727604 Change is -0.003935815161195 Root 21 : 7.687572863194600 Change is -0.003051132267283 Root 22 : 7.761201848649129 Change is -0.002764945287541 Root 23 : 7.824867832219193 Change is -0.011103369171251 Root 24 : 7.899154252264047 Change is -0.002384521395747 Root 25 : 8.009430027186816 Change is -0.009462454615229 Root 26 : 8.045248191935679 Change is -0.005958965261692 Root 27 : 8.065870950352990 Change is -0.005383723074183 Root 28 : 8.286042170565180 Change is -0.003186015549856 Root 29 : 8.330274841699765 Change is -0.002958648392357 Root 30 : 8.373804837997147 Change is -0.002339126136984 Root 31 : 8.404506711674911 Change is -0.002286582929643 Root 32 : 8.440728582486038 Change is -0.003352910557519 Root 33 : 8.499096351064232 Change is -0.002507292286159 Root 34 : 8.514399153832914 Change is -0.003300390875053 Root 35 : 8.580715301895120 Change is -0.002479022882527 Root 36 : 8.742182209722309 Change is -0.002911870231583 Root 37 : 8.777191008202450 Change is -0.003104791236240 Root 38 : 8.788897341478700 Change is -0.002524876338879 Root 39 : 8.810335820895817 Change is -0.003068540851147 Root 40 : 8.871173041309689 Change is -0.002625195665408 Root 41 : 8.988643567173712 Change is -0.004406957797854 Root 42 : 9.029369743541498 Change is -0.004256112115897 Root 43 : 9.067597692845011 Change is -0.002523266953081 Root 44 : 9.180889731233870 Change is -0.002033550244649 Root 45 : 9.219668924168857 Change is -0.003408906228426 Root 46 : 9.273843185927360 Change is -0.004501732323842 Root 47 : 9.294362049908031 Change is -0.003414996534148 Root 48 : 9.314600297537668 Change is -0.004668533955170 Root 49 : 9.330493032387496 Change is -0.004945781769736 Root 50 : 9.373450728199090 Change is -0.005389135859162 Root 51 : 9.380655245016682 Change is -0.005428211997364 Root 52 : 9.423591205683355 Change is -0.004298292317507 Root 53 : 9.434111487838438 Change is -0.004136932760614 Root 54 : 9.469910514223418 Change is -0.005254156750207 Root 55 : 9.511008900950953 Change is -0.002898043519709 Root 56 : 9.520845962202324 Change is -0.003214994782149 Root 57 : 9.552651100868408 Change is -0.003392645014768 Root 58 : 9.602309763390886 Change is -0.009989347177032 Root 59 : 9.693897648231122 Change is -0.007262782423525 Root 60 : 9.725991130267465 Change is -0.007903930692292 Root 61 : 9.790716920928810 Change is -0.006631396820482 Root 62 : 9.833858910455564 Change is -0.009525381569749 Root 63 : 9.869875045845472 Change is -0.004549082408965 Root 64 : 9.921550458563269 Change is -0.006744417338514 Root 65 : 9.937462571152553 Change is -0.005013012617682 Root 66 : 9.948288961818470 Change is -0.005501786496689 Root 67 : 9.974487381776552 Change is -0.007932077868916 Root 68 : 10.010799334359680 Change is -0.004911007528817 Root 69 : 10.043904890871520 Change is -0.009157913274952 Root 70 : 10.098703342600760 Change is -0.006458591888846 Root 71 : 10.116439882706920 Change is -0.005474887135266 Root 72 : 10.154733972697200 Change is -0.007525442014700 Root 73 : 10.185951342042800 Change is -0.006371066926096 Root 74 : 10.200594133101480 Change is -0.006530641861545 Root 75 : 10.254383488142090 Change is -0.005306137429599 Root 76 : 10.270258763772640 Change is -0.011356255377300 Root 77 : 10.301979639911890 Change is -0.008189888990603 Root 78 : 10.331839496981290 Change is -0.007168503944100 Root 79 : 10.391927183081850 Change is -0.013176449055008 Root 80 : 10.396408171231230 Change is -0.003720925369813 Root 81 : 10.407704527324250 Change is -0.011809263986607 Root 82 : 10.431156458848720 Change is -0.012176993278896 Root 83 : 10.453119893575150 Change is -0.007357942936445 Root 84 : 10.467316249758720 Change is -0.006438061050525 Root 85 : 10.511062215418060 Change is -0.008077536294990 Root 86 : 10.531784571065930 Change is -0.009688544173571 Root 87 : 10.583691199922600 Change is -0.005212997707699 Root 88 : 10.605724443655860 Change is -0.006367328693775 Root 89 : 10.637779591249460 Change is -0.007794447918073 Root 90 : 10.656596549625980 Change is -0.006844584192166 Root 91 : 10.675949573749850 Change is -0.006568587300435 Root 92 : 10.690732278661750 Change is -0.008355734973016 Root 93 : 10.723888982317770 Change is -0.008117686548947 Root 94 : 10.748570191565210 Change is -0.006892362235946 Root 95 : 10.767198803858990 Change is -0.007019909463793 Root 96 : 10.793603639314870 Change is -0.005982147288130 Root 97 : 10.815236219680560 Change is -0.009751541936766 Root 98 : 10.849637013962100 Change is -0.007410196987111 Root 99 : 10.906195323747930 Change is -0.008394816315331 Root 100 : 10.936165268091260 Change is -0.005181394926333 Iteration 3 Dimension 398 NMult 1198 Root 1 not converged, maximum delta is 0.001652366680130 Root 2 has converged. Root 3 not converged, maximum delta is 0.001260330944637 Root 4 not converged, maximum delta is 0.001592271517490 Root 5 has converged. Root 6 not converged, maximum delta is 0.001041647738689 Root 7 not converged, maximum delta is 0.003326865964988 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 not converged, maximum delta is 0.001711408461962 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 0.001916762072392 Root 24 has converged. Root 25 not converged, maximum delta is 0.001974429065841 Root 26 not converged, maximum delta is 0.001400154418796 Root 27 not converged, maximum delta is 0.001955394626097 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.001136096644807 Root 33 not converged, maximum delta is 0.001790809138756 Root 34 not converged, maximum delta is 0.002173212195161 Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.004072328161974 Root 38 not converged, maximum delta is 0.003217543352655 Root 39 not converged, maximum delta is 0.001085126545938 Root 40 has converged. Root 41 not converged, maximum delta is 0.002988662325450 Root 42 not converged, maximum delta is 0.002905901234336 Root 43 not converged, maximum delta is 0.001068310131239 Root 44 not converged, maximum delta is 0.001694566762302 Root 45 not converged, maximum delta is 0.003611910632499 Root 46 not converged, maximum delta is 0.002148046953909 Root 47 not converged, maximum delta is 0.002384681549624 Root 48 not converged, maximum delta is 0.001471609099560 Root 49 not converged, maximum delta is 0.001894857948666 Root 50 not converged, maximum delta is 0.006214082472243 Root 51 not converged, maximum delta is 0.007070027895556 Root 52 not converged, maximum delta is 0.009438924589249 Root 53 not converged, maximum delta is 0.008707570451266 Root 54 not converged, maximum delta is 0.004303487366169 Root 55 has converged. Root 56 not converged, maximum delta is 0.001506739895420 Root 57 not converged, maximum delta is 0.001887074311031 Root 58 not converged, maximum delta is 0.005157832203082 Root 59 not converged, maximum delta is 0.003733070877506 Root 60 not converged, maximum delta is 0.006971824387777 Root 61 not converged, maximum delta is 0.005716540575934 Root 62 not converged, maximum delta is 0.005662545495287 Root 63 not converged, maximum delta is 0.001771759542661 Root 64 not converged, maximum delta is 0.003683561638233 Root 65 not converged, maximum delta is 0.007525956364414 Root 66 not converged, maximum delta is 0.006094707909816 Root 67 not converged, maximum delta is 0.007560008205341 Root 68 not converged, maximum delta is 0.002858833244074 Root 69 not converged, maximum delta is 0.006866162270334 Root 70 not converged, maximum delta is 0.003534527369318 Root 71 not converged, maximum delta is 0.004586285022547 Root 72 not converged, maximum delta is 0.006183553165232 Root 73 not converged, maximum delta is 0.011084163024116 Root 74 not converged, maximum delta is 0.013686188016274 Root 75 not converged, maximum delta is 0.010679419528982 Root 76 not converged, maximum delta is 0.008459698764125 Root 77 not converged, maximum delta is 0.014326561871938 Root 78 not converged, maximum delta is 0.007165930900403 Root 79 not converged, maximum delta is 0.006856424908560 Root 80 not converged, maximum delta is 0.007984795386043 Root 81 not converged, maximum delta is 0.010387279045661 Root 82 not converged, maximum delta is 0.010853962703760 Root 83 not converged, maximum delta is 0.006887862299640 Root 84 not converged, maximum delta is 0.010990617597605 Root 85 not converged, maximum delta is 0.011128555135545 Root 86 not converged, maximum delta is 0.007668769855708 Root 87 not converged, maximum delta is 0.005692182744027 Root 88 not converged, maximum delta is 0.009358489848557 Root 89 not converged, maximum delta is 0.007557253633917 Root 90 not converged, maximum delta is 0.011845809132128 Root 91 not converged, maximum delta is 0.014534934432715 Root 92 not converged, maximum delta is 0.018515805230469 Root 93 not converged, maximum delta is 0.021214509465887 Root 94 not converged, maximum delta is 0.013948706054573 Root 95 not converged, maximum delta is 0.018549779596343 Root 96 not converged, maximum delta is 0.026075316832431 Root 97 not converged, maximum delta is 0.050745625729995 Root 98 not converged, maximum delta is 0.042422148137655 Root 99 not converged, maximum delta is 0.047391590696258 Root 100 not converged, maximum delta is 0.009010323732403 Excitation Energies [eV] at current iteration: Root 1 : 1.448370511966339 Change is -0.001629048270317 Root 2 : 1.479620309446675 Change is -0.000621462439098 Root 3 : 2.318165142056931 Change is -0.001381422303487 Root 4 : 3.521333488193919 Change is -0.001368528534385 Root 5 : 3.975341128653374 Change is -0.000041948891351 Root 6 : 4.203008424271624 Change is -0.000936817994891 Root 7 : 4.225255121518814 Change is -0.001874353854806 Root 8 : 5.321062426318087 Change is -0.000076711549091 Root 9 : 6.021795112277141 Change is -0.000081216692083 Root 10 : 6.349460878896021 Change is -0.000057257430057 Root 11 : 6.544562417442247 Change is -0.000080889243943 Root 12 : 6.837603487118104 Change is -0.000169757963491 Root 13 : 7.086464047818317 Change is -0.000055032926059 Root 14 : 7.130554170514968 Change is -0.000094575385779 Root 15 : 7.240198268558515 Change is -0.000107295929642 Root 16 : 7.304516239877982 Change is -0.000128400371099 Root 17 : 7.373331580714773 Change is -0.000243074996387 Root 18 : 7.501985985506158 Change is -0.000139248135201 Root 19 : 7.519544007198910 Change is -0.000143837360028 Root 20 : 7.673552856990833 Change is -0.000192105736771 Root 21 : 7.687412635965116 Change is -0.000160227229484 Root 22 : 7.761068765114099 Change is -0.000133083535029 Root 23 : 7.824256276081928 Change is -0.000611556137265 Root 24 : 7.899036268458297 Change is -0.000117983805751 Root 25 : 8.008848619853078 Change is -0.000581407333738 Root 26 : 8.044989759650671 Change is -0.000258432285007 Root 27 : 8.065581117521388 Change is -0.000289832831602 Root 28 : 8.285777615240734 Change is -0.000264555324446 Root 29 : 8.330025350806538 Change is -0.000249490893226 Root 30 : 8.373674949263295 Change is -0.000129888733853 Root 31 : 8.404404548287198 Change is -0.000102163387711 Root 32 : 8.440445899185352 Change is -0.000282683300686 Root 33 : 8.498905877128751 Change is -0.000190473935481 Root 34 : 8.514051153793304 Change is -0.000348000039609 Root 35 : 8.580569012278723 Change is -0.000146289616398 Root 36 : 8.741944848146876 Change is -0.000237361575433 Root 37 : 8.776877296851469 Change is -0.000313711350982 Root 38 : 8.788653553719119 Change is -0.000243787759582 Root 39 : 8.810041670147626 Change is -0.000294150748192 Root 40 : 8.870951170110033 Change is -0.000221871199655 Root 41 : 8.988150504166644 Change is -0.000493063007068 Root 42 : 9.028878259964518 Change is -0.000491483576980 Root 43 : 9.067402445875423 Change is -0.000195246969588 Root 44 : 9.180398324383161 Change is -0.000491406850709 Root 45 : 9.219108668817405 Change is -0.000560255351452 Root 46 : 9.273358067639146 Change is -0.000485118288214 Root 47 : 9.293978639041230 Change is -0.000383410866800 Root 48 : 9.314061937689482 Change is -0.000538359848184 Root 49 : 9.329942302706211 Change is -0.000550729681284 Root 50 : 9.372736888011858 Change is -0.000713840187232 Root 51 : 9.379943608210834 Change is -0.000711636805847 Root 52 : 9.423045354203456 Change is -0.000545851479899 Root 53 : 9.433607194705894 Change is -0.000504293132544 Root 54 : 9.469200303110092 Change is -0.000710211113326 Root 55 : 9.510689404651748 Change is -0.000319496299207 Root 56 : 9.520529297659579 Change is -0.000316664542746 Root 57 : 9.552251393828975 Change is -0.000399707039434 Root 58 : 9.599955048401295 Change is -0.002354714989593 Root 59 : 9.692539028070904 Change is -0.001358620160218 Root 60 : 9.724190361445819 Change is -0.001800768821646 Root 61 : 9.789166449296845 Change is -0.001550471631966 Root 62 : 9.832156705101866 Change is -0.001702205353698 Root 63 : 9.868956379167265 Change is -0.000918666678207 Root 64 : 9.920479969505310 Change is -0.001070489057958 Root 65 : 9.936595426750859 Change is -0.000867144401694 Root 66 : 9.946827156702792 Change is -0.001461805115679 Root 67 : 9.972958910787714 Change is -0.001528470988837 Root 68 : 10.009948132816830 Change is -0.000851201542852 Root 69 : 10.041574382044760 Change is -0.002330508826756 Root 70 : 10.097559147790400 Change is -0.001144194810365 Root 71 : 10.115176352389810 Change is -0.001263530317107 Root 72 : 10.152877507640770 Change is -0.001856465056430 Root 73 : 10.184098159996790 Change is -0.001853182046008 Root 74 : 10.198672990550180 Change is -0.001921142551301 Root 75 : 10.246704702668430 Change is -0.007678785473666 Root 76 : 10.266820621884030 Change is -0.003438141888609 Root 77 : 10.297978151224790 Change is -0.004001488687103 Root 78 : 10.329999288519030 Change is -0.001840208462268 Root 79 : 10.389107067414480 Change is -0.002820115667365 Root 80 : 10.395416946256320 Change is -0.000991224974904 Root 81 : 10.405339026490880 Change is -0.002365500833365 Root 82 : 10.426948989899330 Change is -0.004207468949391 Root 83 : 10.451630264910560 Change is -0.001489628664585 Root 84 : 10.465063853403310 Change is -0.002252396355406 Root 85 : 10.507955868258120 Change is -0.003106347159935 Root 86 : 10.528613182389970 Change is -0.003171388675955 Root 87 : 10.582352016630200 Change is -0.001339183292407 Root 88 : 10.603517146108150 Change is -0.002207297547709 Root 89 : 10.635277519141380 Change is -0.002502072108075 Root 90 : 10.654048431438900 Change is -0.002548118187086 Root 91 : 10.673803999093970 Change is -0.002145574655877 Root 92 : 10.687700854677240 Change is -0.003031423984516 Root 93 : 10.718716479564710 Change is -0.005172502753056 Root 94 : 10.745996142478820 Change is -0.002574049086385 Root 95 : 10.765185938682250 Change is -0.002012865176742 Root 96 : 10.791162285769520 Change is -0.002441353545362 Root 97 : 10.810017643509440 Change is -0.005218576171121 Root 98 : 10.842855556827340 Change is -0.006781457134761 Root 99 : 10.898138296505120 Change is -0.008057027242805 Root 100 : 10.934586903440800 Change is -0.001578364650454 Iteration 4 Dimension 473 NMult 1273 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 not converged, maximum delta is 0.001650476947090 Root 59 not converged, maximum delta is 0.001151806029122 Root 60 not converged, maximum delta is 0.001491698164849 Root 61 not converged, maximum delta is 0.001691873542433 Root 62 not converged, maximum delta is 0.001811411802266 Root 63 has converged. Root 64 not converged, maximum delta is 0.001126645263175 Root 65 not converged, maximum delta is 0.001725770163696 Root 66 not converged, maximum delta is 0.001610471792127 Root 67 not converged, maximum delta is 0.002081432103178 Root 68 not converged, maximum delta is 0.001562702107732 Root 69 not converged, maximum delta is 0.003360641771274 Root 70 not converged, maximum delta is 0.001150763211255 Root 71 not converged, maximum delta is 0.001923504774836 Root 72 not converged, maximum delta is 0.003175226893357 Root 73 not converged, maximum delta is 0.002864116316548 Root 74 not converged, maximum delta is 0.003532408493351 Root 75 not converged, maximum delta is 0.006446891234444 Root 76 not converged, maximum delta is 0.004047381648527 Root 77 not converged, maximum delta is 0.009987207571200 Root 78 not converged, maximum delta is 0.003076837694482 Root 79 not converged, maximum delta is 0.003607925926131 Root 80 not converged, maximum delta is 0.004930315804246 Root 81 not converged, maximum delta is 0.006298557505261 Root 82 not converged, maximum delta is 0.008174625976396 Root 83 not converged, maximum delta is 0.005877217747258 Root 84 not converged, maximum delta is 0.008171732926824 Root 85 not converged, maximum delta is 0.012073937653511 Root 86 not converged, maximum delta is 0.003949916426279 Root 87 not converged, maximum delta is 0.005576883580176 Root 88 not converged, maximum delta is 0.011878819848185 Root 89 not converged, maximum delta is 0.014914799542863 Root 90 not converged, maximum delta is 0.022747532666096 Root 91 not converged, maximum delta is 0.014659535450137 Root 92 not converged, maximum delta is 0.032065982185492 Root 93 not converged, maximum delta is 0.059651232210244 Root 94 not converged, maximum delta is 0.034412633037614 Root 95 not converged, maximum delta is 0.043001102809800 Root 96 not converged, maximum delta is 0.121259724816775 Root 97 not converged, maximum delta is 0.177154154735507 Root 98 not converged, maximum delta is 0.130659793395227 Root 99 not converged, maximum delta is 0.117283984732050 Root 100 not converged, maximum delta is 0.048333908053904 Excitation Energies [eV] at current iteration: Root 1 : 1.448325741384244 Change is -0.000044770582095 Root 2 : 1.479612879434161 Change is -0.000007430012514 Root 3 : 2.318123248700001 Change is -0.000041893356930 Root 4 : 3.521284719539133 Change is -0.000048768654786 Root 5 : 3.975340416557601 Change is -0.000000712095773 Root 6 : 4.202982020021705 Change is -0.000026404249918 Root 7 : 4.225212054897238 Change is -0.000043066621577 Root 8 : 5.321060472652150 Change is -0.000001953665938 Root 9 : 6.021790286400159 Change is -0.000004825876982 Root 10 : 6.349458131378646 Change is -0.000002747517374 Root 11 : 6.544560201300331 Change is -0.000002216141915 Root 12 : 6.837596433387040 Change is -0.000007053731063 Root 13 : 7.086462229724751 Change is -0.000001818093566 Root 14 : 7.130550366364019 Change is -0.000003804150949 Root 15 : 7.240193366012850 Change is -0.000004902545666 Root 16 : 7.304510578030983 Change is -0.000005661847000 Root 17 : 7.373324359174168 Change is -0.000007221540606 Root 18 : 7.501978212608616 Change is -0.000007772897542 Root 19 : 7.519535195936517 Change is -0.000008811262393 Root 20 : 7.673546241829023 Change is -0.000006615161810 Root 21 : 7.687402959182440 Change is -0.000009676782676 Root 22 : 7.761060941338901 Change is -0.000007823775199 Root 23 : 7.824228575099620 Change is -0.000027700982308 Root 24 : 7.899031208075714 Change is -0.000005060382583 Root 25 : 8.008814781850646 Change is -0.000033838002432 Root 26 : 8.044980667216137 Change is -0.000009092434533 Root 27 : 8.065564047740301 Change is -0.000017069781088 Root 28 : 8.285757991234489 Change is -0.000019624006245 Root 29 : 8.330008260713596 Change is -0.000017090092943 Root 30 : 8.373667234051801 Change is -0.000007715211493 Root 31 : 8.404399213842867 Change is -0.000005334444333 Root 32 : 8.440420758598030 Change is -0.000025140587322 Root 33 : 8.498886821536047 Change is -0.000019055592705 Root 34 : 8.514012337408502 Change is -0.000038816384802 Root 35 : 8.580557739665773 Change is -0.000011272612949 Root 36 : 8.741926798373909 Change is -0.000018049772967 Root 37 : 8.776840217866452 Change is -0.000037078985016 Root 38 : 8.788626134325909 Change is -0.000027419393209 Root 39 : 8.810014205182535 Change is -0.000027464965092 Root 40 : 8.870932038067334 Change is -0.000019132042699 Root 41 : 8.988111787004428 Change is -0.000038717162216 Root 42 : 9.028841042085292 Change is -0.000037217879226 Root 43 : 9.067381679518313 Change is -0.000020766357112 Root 44 : 9.180293087572585 Change is -0.000105236810576 Root 45 : 9.219059126271734 Change is -0.000049542545671 Root 46 : 9.273307549993104 Change is -0.000050517646041 Root 47 : 9.293935481462270 Change is -0.000043157578960 Root 48 : 9.314009830448613 Change is -0.000052107240870 Root 49 : 9.329887710734580 Change is -0.000054591971632 Root 50 : 9.372668580304829 Change is -0.000068307707028 Root 51 : 9.379870186511591 Change is -0.000073421699243 Root 52 : 9.422991197566946 Change is -0.000054156636512 Root 53 : 9.433551603466167 Change is -0.000055591239728 Root 54 : 9.469118690597652 Change is -0.000081612512441 Root 55 : 9.510656283141108 Change is -0.000033121510640 Root 56 : 9.520490455310224 Change is -0.000038842349354 Root 57 : 9.552199036884090 Change is -0.000052356944883 Root 58 : 9.599623673085610 Change is -0.000331375315684 Root 59 : 9.692325120383311 Change is -0.000213907687592 Root 60 : 9.723950609614239 Change is -0.000239751831580 Root 61 : 9.788954344870204 Change is -0.000212104426641 Root 62 : 9.831893564141128 Change is -0.000263140960738 Root 63 : 9.868855986542787 Change is -0.000100392624478 Root 64 : 9.920304466375502 Change is -0.000175503129810 Root 65 : 9.936416745269991 Change is -0.000178681480868 Root 66 : 9.946560687676861 Change is -0.000266469025930 Root 67 : 9.972684555643671 Change is -0.000274355144044 Root 68 : 10.009779049279210 Change is -0.000169083537616 Root 69 : 10.041001144245160 Change is -0.000573237799610 Root 70 : 10.097362304133960 Change is -0.000196843656441 Root 71 : 10.114900892477480 Change is -0.000275459912329 Root 72 : 10.152387505001410 Change is -0.000490002639359 Root 73 : 10.183681826902030 Change is -0.000416333094764 Root 74 : 10.198240313231770 Change is -0.000432677318406 Root 75 : 10.245272058579690 Change is -0.001432644088731 Root 76 : 10.265733135183780 Change is -0.001087486700257 Root 77 : 10.295953825312490 Change is -0.002024325912302 Root 78 : 10.329579754090180 Change is -0.000419534428850 Root 79 : 10.388359711971550 Change is -0.000747355442932 Root 80 : 10.394963161604900 Change is -0.000453784651416 Root 81 : 10.404543793923030 Change is -0.000795232567851 Root 82 : 10.424936867089200 Change is -0.002012122810135 Root 83 : 10.451146010214610 Change is -0.000484254695954 Root 84 : 10.464066806502500 Change is -0.000997046900815 Root 85 : 10.506363573607810 Change is -0.001592294650312 Root 86 : 10.527648454850190 Change is -0.000964727539782 Root 87 : 10.581865687147280 Change is -0.000486329482919 Root 88 : 10.602454777562530 Change is -0.001062368545628 Root 89 : 10.633974079334080 Change is -0.001303439807297 Root 90 : 10.651941583276390 Change is -0.002106848162503 Root 91 : 10.672836318862220 Change is -0.000967680231754 Root 92 : 10.685070092344500 Change is -0.002630762332739 Root 93 : 10.710835476755400 Change is -0.007881002809310 Root 94 : 10.743584415703150 Change is -0.002411726775670 Root 95 : 10.763673331134560 Change is -0.001512607547697 Root 96 : 10.786710037807310 Change is -0.004452247962201 Root 97 : 10.796404722345990 Change is -0.013612921163441 Root 98 : 10.828262158667750 Change is -0.014593398159585 Root 99 : 10.881564537992610 Change is -0.016573758512511 Root 100 : 10.933117080417290 Change is -0.001469823023509 Iteration 5 Dimension 515 NMult 1315 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 not converged, maximum delta is 0.001286354859604 Root 76 not converged, maximum delta is 0.002162351730744 Root 77 not converged, maximum delta is 0.002474445920122 Root 78 has converged. Root 79 not converged, maximum delta is 0.001570414346027 Root 80 not converged, maximum delta is 0.001722499694447 Root 81 not converged, maximum delta is 0.003206863519583 Root 82 not converged, maximum delta is 0.002913836107037 Root 83 not converged, maximum delta is 0.001995486785167 Root 84 not converged, maximum delta is 0.002814306332888 Root 85 not converged, maximum delta is 0.003711149021479 Root 86 not converged, maximum delta is 0.001454950114383 Root 87 not converged, maximum delta is 0.002436632484396 Root 88 not converged, maximum delta is 0.006063534088375 Root 89 not converged, maximum delta is 0.010224902785373 Root 90 not converged, maximum delta is 0.014911279035965 Root 91 not converged, maximum delta is 0.016159934087709 Root 92 not converged, maximum delta is 0.045324438553805 Root 93 not converged, maximum delta is 0.059897110730050 Root 94 not converged, maximum delta is 0.039078252656027 Root 95 not converged, maximum delta is 0.041672891106896 Root 96 not converged, maximum delta is 0.134359500347510 Root 97 not converged, maximum delta is 0.108099813440530 Root 98 not converged, maximum delta is 0.077235369790631 Root 99 not converged, maximum delta is 0.096871015127948 Root 100 not converged, maximum delta is 0.105882024862460 Excitation Energies [eV] at current iteration: Root 1 : 1.448325446488113 Change is -0.000000294896131 Root 2 : 1.479612610601487 Change is -0.000000268832674 Root 3 : 2.318123134854012 Change is -0.000000113845989 Root 4 : 3.521284374724788 Change is -0.000000344814345 Root 5 : 3.975340393354414 Change is -0.000000023203187 Root 6 : 4.202981774708321 Change is -0.000000245313384 Root 7 : 4.225211713297226 Change is -0.000000341600011 Root 8 : 5.321060420818991 Change is -0.000000051833158 Root 9 : 6.021789020674983 Change is -0.000001265725176 Root 10 : 6.349457891708423 Change is -0.000000239670224 Root 11 : 6.544560118887333 Change is -0.000000082412999 Root 12 : 6.837596169989273 Change is -0.000000263397767 Root 13 : 7.086462155948907 Change is -0.000000073775844 Root 14 : 7.130550273246746 Change is -0.000000093117273 Root 15 : 7.240193217047831 Change is -0.000000148965019 Root 16 : 7.304510310350759 Change is -0.000000267680223 Root 17 : 7.373324278542115 Change is -0.000000080632053 Root 18 : 7.501977849159553 Change is -0.000000363449063 Root 19 : 7.519534764368995 Change is -0.000000431567522 Root 20 : 7.673545762481106 Change is -0.000000479347917 Root 21 : 7.687402564965819 Change is -0.000000394216622 Root 22 : 7.761060569300690 Change is -0.000000372038211 Root 23 : 7.824227986423211 Change is -0.000000588676408 Root 24 : 7.899030924424283 Change is -0.000000283651431 Root 25 : 8.008813928656878 Change is -0.000000853193769 Root 26 : 8.044980493956379 Change is -0.000000173259760 Root 27 : 8.065563489068531 Change is -0.000000558671770 Root 28 : 8.285756790122162 Change is -0.000001201112326 Root 29 : 8.330007069735146 Change is -0.000001190978450 Root 30 : 8.373666726305210 Change is -0.000000507746591 Root 31 : 8.404398892720517 Change is -0.000000321122349 Root 32 : 8.440419585953121 Change is -0.000001172644910 Root 33 : 8.498885940192590 Change is -0.000000881343457 Root 34 : 8.514010403532730 Change is -0.000001933875772 Root 35 : 8.580557051357735 Change is -0.000000688308038 Root 36 : 8.741925641727219 Change is -0.000001156646688 Root 37 : 8.776838629707452 Change is -0.000001588159000 Root 38 : 8.788624729620715 Change is -0.000001404705195 Root 39 : 8.810012954662431 Change is -0.000001250520104 Root 40 : 8.870930644492395 Change is -0.000001393574940 Root 41 : 8.988109863340551 Change is -0.000001923663877 Root 42 : 9.028839524776284 Change is -0.000001517309007 Root 43 : 9.067380634468917 Change is -0.000001045049396 Root 44 : 9.180290198289443 Change is -0.000002889283142 Root 45 : 9.219056668211598 Change is -0.000002458060136 Root 46 : 9.273304270464203 Change is -0.000003279528901 Root 47 : 9.293933197186753 Change is -0.000002284275517 Root 48 : 9.314007846622342 Change is -0.000001983826270 Root 49 : 9.329885457204208 Change is -0.000002253530371 Root 50 : 9.372665230655963 Change is -0.000003349648867 Root 51 : 9.379865570892823 Change is -0.000004615618767 Root 52 : 9.422987392615505 Change is -0.000003804951439 Root 53 : 9.433548318895884 Change is -0.000003284570283 Root 54 : 9.469113177538729 Change is -0.000005513058924 Root 55 : 9.510653161483351 Change is -0.000003121657756 Root 56 : 9.520488451672684 Change is -0.000002003637541 Root 57 : 9.552195689846902 Change is -0.000003347037189 Root 58 : 9.599596130270969 Change is -0.000027542814641 Root 59 : 9.692302233748460 Change is -0.000022886634852 Root 60 : 9.723928822190402 Change is -0.000021787423836 Root 61 : 9.788933434948328 Change is -0.000020909921875 Root 62 : 9.831869883258397 Change is -0.000023680882731 Root 63 : 9.868846274046286 Change is -0.000009712496502 Root 64 : 9.920280375706197 Change is -0.000024090669305 Root 65 : 9.936393396069349 Change is -0.000023349200642 Root 66 : 9.946530096719480 Change is -0.000030590957383 Root 67 : 9.972652454681613 Change is -0.000032100962056 Root 68 : 10.009759439189980 Change is -0.000019610089231 Root 69 : 10.040937541383620 Change is -0.000063602861537 Root 70 : 10.097336478062230 Change is -0.000025826071725 Root 71 : 10.114866459713530 Change is -0.000034432763948 Root 72 : 10.152323928706290 Change is -0.000063576295114 Root 73 : 10.183626691559370 Change is -0.000055135342659 Root 74 : 10.198183016759490 Change is -0.000057296472284 Root 75 : 10.245025095835990 Change is -0.000246962743700 Root 76 : 10.265551991487980 Change is -0.000181143695796 Root 77 : 10.295509328081660 Change is -0.000444497230829 Root 78 : 10.329509095092890 Change is -0.000070658997286 Root 79 : 10.388202055804160 Change is -0.000157656167387 Root 80 : 10.394838999912680 Change is -0.000124161692228 Root 81 : 10.404335589329950 Change is -0.000208204593079 Root 82 : 10.424375725300690 Change is -0.000561141788509 Root 83 : 10.451004375454890 Change is -0.000141634759718 Root 84 : 10.463825116330430 Change is -0.000241690172065 Root 85 : 10.505847383667130 Change is -0.000516189940684 Root 86 : 10.527466256891140 Change is -0.000182197959050 Root 87 : 10.581721222619480 Change is -0.000144464527805 Root 88 : 10.602042894707110 Change is -0.000411882855419 Root 89 : 10.633321346124200 Change is -0.000652733209882 Root 90 : 10.650588311191300 Change is -0.001353272085095 Root 91 : 10.672375187713370 Change is -0.000461131148849 Root 92 : 10.682558440122330 Change is -0.002511652222172 Root 93 : 10.705126252740810 Change is -0.005709224014588 Root 94 : 10.741672115075790 Change is -0.001912300627358 Root 95 : 10.761622991956970 Change is -0.002050339177587 Root 96 : 10.774787690582880 Change is -0.011922347224434 Root 97 : 10.792460665330300 Change is -0.003944057015690 Root 98 : 10.822521156038760 Change is -0.005741002628990 Root 99 : 10.872031643382030 Change is -0.009532894610577 Root 100 : 10.930460405912310 Change is -0.002656674504983 Iteration 6 Dimension 540 NMult 1340 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 not converged, maximum delta is 0.001578358372039 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 not converged, maximum delta is 0.001745556268826 Root 89 not converged, maximum delta is 0.003408862445427 Root 90 not converged, maximum delta is 0.004916599009849 Root 91 not converged, maximum delta is 0.007622743408974 Root 92 not converged, maximum delta is 0.021368509202982 Root 93 not converged, maximum delta is 0.021216953582521 Root 94 not converged, maximum delta is 0.016453394836603 Root 95 not converged, maximum delta is 0.040465478976506 Root 96 not converged, maximum delta is 0.029432699888669 Root 97 not converged, maximum delta is 0.014100320905222 Root 98 not converged, maximum delta is 0.020281697504900 Root 99 not converged, maximum delta is 0.025224907020879 Root 100 not converged, maximum delta is 0.058981262069790 Excitation Energies [eV] at current iteration: Root 1 : 1.448325428104378 Change is -0.000000018383735 Root 2 : 1.479612517118411 Change is -0.000000093483076 Root 3 : 2.318123109716595 Change is -0.000000025137417 Root 4 : 3.521284305287872 Change is -0.000000069436917 Root 5 : 3.975340378319919 Change is -0.000000015034495 Root 6 : 4.202981758018894 Change is -0.000000016689427 Root 7 : 4.225211695131213 Change is -0.000000018166014 Root 8 : 5.321060399339947 Change is -0.000000021479044 Root 9 : 6.021787824572191 Change is -0.000001196102792 Root 10 : 6.349457818484158 Change is -0.000000073224264 Root 11 : 6.544560096669189 Change is -0.000000022218144 Root 12 : 6.837596083113642 Change is -0.000000086875631 Root 13 : 7.086462115354053 Change is -0.000000040594855 Root 14 : 7.130550216732266 Change is -0.000000056514479 Root 15 : 7.240193137486326 Change is -0.000000079561505 Root 16 : 7.304510205519963 Change is -0.000000104830796 Root 17 : 7.373324258415543 Change is -0.000000020126572 Root 18 : 7.501977668677270 Change is -0.000000180482283 Root 19 : 7.519534589795217 Change is -0.000000174573778 Root 20 : 7.673545496802258 Change is -0.000000265678847 Root 21 : 7.687402495871641 Change is -0.000000069094177 Root 22 : 7.761060491601677 Change is -0.000000077699012 Root 23 : 7.824227959828446 Change is -0.000000026594766 Root 24 : 7.899030860014825 Change is -0.000000064409458 Root 25 : 8.008813866465948 Change is -0.000000062190930 Root 26 : 8.044980477300175 Change is -0.000000016656202 Root 27 : 8.065563440988900 Change is -0.000000048079631 Root 28 : 8.285756530023260 Change is -0.000000260098903 Root 29 : 8.330006727194867 Change is -0.000000342540280 Root 30 : 8.373666576044636 Change is -0.000000150260574 Root 31 : 8.404398825804279 Change is -0.000000066916238 Root 32 : 8.440419462049805 Change is -0.000000123903315 Root 33 : 8.498885884916474 Change is -0.000000055276117 Root 34 : 8.514010267684910 Change is -0.000000135847821 Root 35 : 8.580556958319548 Change is -0.000000093038186 Root 36 : 8.741925366294319 Change is -0.000000275432900 Root 37 : 8.776838525640564 Change is -0.000000104066889 Root 38 : 8.788624610485810 Change is -0.000000119134904 Root 39 : 8.810012835168664 Change is -0.000000119493768 Root 40 : 8.870930422297423 Change is -0.000000222194972 Root 41 : 8.988109757545713 Change is -0.000000105794837 Root 42 : 9.028839377581786 Change is -0.000000147194498 Root 43 : 9.067380537762325 Change is -0.000000096706590 Root 44 : 9.180289776502047 Change is -0.000000421787395 Root 45 : 9.219056505044060 Change is -0.000000163167539 Root 46 : 9.273303996471096 Change is -0.000000273993107 Root 47 : 9.293932996024157 Change is -0.000000201162595 Root 48 : 9.314007678699310 Change is -0.000000167923033 Root 49 : 9.329885299295913 Change is -0.000000157908295 Root 50 : 9.372664964038245 Change is -0.000000266617717 Root 51 : 9.379865152411014 Change is -0.000000418481810 Root 52 : 9.422986993406402 Change is -0.000000399209102 Root 53 : 9.433548064526677 Change is -0.000000254369206 Root 54 : 9.469112926263811 Change is -0.000000251274917 Root 55 : 9.510652023374982 Change is -0.000001138108370 Root 56 : 9.520488282225816 Change is -0.000000169446867 Root 57 : 9.552195468928790 Change is -0.000000220918112 Root 58 : 9.599595321092504 Change is -0.000000809178464 Root 59 : 9.692300466953732 Change is -0.000001766794728 Root 60 : 9.723927357435844 Change is -0.000001464754559 Root 61 : 9.788931907831026 Change is -0.000001527117302 Root 62 : 9.831868551538985 Change is -0.000001331719411 Root 63 : 9.868844650631562 Change is -0.000001623414723 Root 64 : 9.920277829033809 Change is -0.000002546672387 Root 65 : 9.936391488054474 Change is -0.000001908014876 Root 66 : 9.946527597836649 Change is -0.000002498882831 Root 67 : 9.972650592371808 Change is -0.000001862309806 Root 68 : 10.009758193586580 Change is -0.000001245603402 Root 69 : 10.040933462851520 Change is -0.000004078532093 Root 70 : 10.097334347204010 Change is -0.000002130858222 Root 71 : 10.114863626097010 Change is -0.000002833616527 Root 72 : 10.152319066102730 Change is -0.000004862603569 Root 73 : 10.183621555588330 Change is -0.000005135971041 Root 74 : 10.198177109260430 Change is -0.000005907499056 Root 75 : 10.244988351071700 Change is -0.000036744764294 Root 76 : 10.265522438625530 Change is -0.000029552862450 Root 77 : 10.295438761975320 Change is -0.000070566106335 Root 78 : 10.329499397138080 Change is -0.000009697954808 Root 79 : 10.388174795298480 Change is -0.000027260505678 Root 80 : 10.394816353931920 Change is -0.000022645980757 Root 81 : 10.404288714805350 Change is -0.000046874524597 Root 82 : 10.424293578173230 Change is -0.000082147127462 Root 83 : 10.450972292678020 Change is -0.000032082776869 Root 84 : 10.463783285354300 Change is -0.000041830976136 Root 85 : 10.505741583575440 Change is -0.000105800091689 Root 86 : 10.527435311113880 Change is -0.000030945777261 Root 87 : 10.581688813782080 Change is -0.000032408837389 Root 88 : 10.601942258916880 Change is -0.000100635790228 Root 89 : 10.633128404424080 Change is -0.000192941700118 Root 90 : 10.650147958325910 Change is -0.000440352865391 Root 91 : 10.672203687493760 Change is -0.000171500219607 Root 92 : 10.681626330594810 Change is -0.000932109527518 Root 93 : 10.703493051552870 Change is -0.001633201187945 Root 94 : 10.740921468215120 Change is -0.000750646860674 Root 95 : 10.760410278665850 Change is -0.001212713291123 Root 96 : 10.771812879668190 Change is -0.002974810914685 Root 97 : 10.792085005024500 Change is -0.000375660305806 Root 98 : 10.821245389228950 Change is -0.001275766809811 Root 99 : 10.869603444736820 Change is -0.002428198645214 Root 100 : 10.928123453380550 Change is -0.002336952531758 Iteration 7 Dimension 554 NMult 1354 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 not converged, maximum delta is 0.001173399375663 Root 91 not converged, maximum delta is 0.001967796481497 Root 92 not converged, maximum delta is 0.005559444521157 Root 93 not converged, maximum delta is 0.005256285369369 Root 94 not converged, maximum delta is 0.003838620859588 Root 95 not converged, maximum delta is 0.008766896112059 Root 96 not converged, maximum delta is 0.008742422249711 Root 97 not converged, maximum delta is 0.002681151495391 Root 98 not converged, maximum delta is 0.005200641779226 Root 99 not converged, maximum delta is 0.006723072327056 Root 100 not converged, maximum delta is 0.018111045086224 Excitation Energies [eV] at current iteration: Root 1 : 1.448325417180170 Change is -0.000000010924207 Root 2 : 1.479612496531970 Change is -0.000000020586441 Root 3 : 2.318123098288249 Change is -0.000000011428346 Root 4 : 3.521284270426086 Change is -0.000000034861785 Root 5 : 3.975340374688010 Change is -0.000000003631910 Root 6 : 4.202981748823577 Change is -0.000000009195317 Root 7 : 4.225211680867040 Change is -0.000000014264173 Root 8 : 5.321060385136954 Change is -0.000000014202992 Root 9 : 6.021787366944928 Change is -0.000000457627263 Root 10 : 6.349457781626612 Change is -0.000000036857546 Root 11 : 6.544560087909825 Change is -0.000000008759363 Root 12 : 6.837596008391585 Change is -0.000000074722057 Root 13 : 7.086462102643280 Change is -0.000000012710773 Root 14 : 7.130550198338934 Change is -0.000000018393333 Root 15 : 7.240193115746700 Change is -0.000000021739626 Root 16 : 7.304510176936566 Change is -0.000000028583397 Root 17 : 7.373324248747921 Change is -0.000000009667622 Root 18 : 7.501977611745666 Change is -0.000000056931604 Root 19 : 7.519534548421213 Change is -0.000000041374004 Root 20 : 7.673545462339409 Change is -0.000000034462849 Root 21 : 7.687402442457200 Change is -0.000000053414441 Root 22 : 7.761060469472286 Change is -0.000000022129392 Root 23 : 7.824227944771691 Change is -0.000000015056755 Root 24 : 7.899030843015990 Change is -0.000000016998835 Root 25 : 8.008813813405681 Change is -0.000000053060267 Root 26 : 8.044980473421493 Change is -0.000000003878683 Root 27 : 8.065563422559622 Change is -0.000000018429277 Root 28 : 8.285756320607437 Change is -0.000000209415824 Root 29 : 8.330006469229829 Change is -0.000000257965038 Root 30 : 8.373666547803676 Change is -0.000000028240959 Root 31 : 8.404398792490857 Change is -0.000000033313422 Root 32 : 8.440419422891463 Change is -0.000000039158343 Root 33 : 8.498885860366382 Change is -0.000000024550092 Root 34 : 8.514010232937352 Change is -0.000000034747558 Root 35 : 8.580556932036735 Change is -0.000000026282813 Root 36 : 8.741925313018562 Change is -0.000000053275757 Root 37 : 8.776838494164565 Change is -0.000000031475998 Root 38 : 8.788624586820912 Change is -0.000000023664898 Root 39 : 8.810012801734798 Change is -0.000000033433865 Root 40 : 8.870930343352962 Change is -0.000000078944462 Root 41 : 8.988109735157106 Change is -0.000000022388608 Root 42 : 9.028839344976921 Change is -0.000000032604865 Root 43 : 9.067380515089464 Change is -0.000000022672862 Root 44 : 9.180289608860393 Change is -0.000000167641654 Root 45 : 9.219056459647563 Change is -0.000000045396497 Root 46 : 9.273303965541803 Change is -0.000000030929293 Root 47 : 9.293932917373555 Change is -0.000000078650602 Root 48 : 9.314007641994205 Change is -0.000000036705104 Root 49 : 9.329885241999877 Change is -0.000000057296036 Root 50 : 9.372664870426432 Change is -0.000000093611813 Root 51 : 9.379865081866004 Change is -0.000000070545010 Root 52 : 9.422986898194985 Change is -0.000000095211419 Root 53 : 9.433547968455017 Change is -0.000000096071661 Root 54 : 9.469112850271078 Change is -0.000000075992734 Root 55 : 9.510651425888556 Change is -0.000000597486427 Root 56 : 9.520488237259432 Change is -0.000000044966384 Root 57 : 9.552195425483609 Change is -0.000000043445182 Root 58 : 9.599595249819119 Change is -0.000000071273387 Root 59 : 9.692300281642732 Change is -0.000000185311000 Root 60 : 9.723927233323259 Change is -0.000000124112584 Root 61 : 9.788931723121012 Change is -0.000000184710014 Root 62 : 9.831868473444176 Change is -0.000000078094810 Root 63 : 9.868844304955408 Change is -0.000000345676154 Root 64 : 9.920277516356443 Change is -0.000000312677367 Root 65 : 9.936391332560342 Change is -0.000000155494132 Root 66 : 9.946527186585154 Change is -0.000000411251494 Root 67 : 9.972650372506346 Change is -0.000000219865462 Root 68 : 10.009758110103240 Change is -0.000000083483336 Root 69 : 10.040932903688450 Change is -0.000000559163077 Root 70 : 10.097334068815100 Change is -0.000000278388912 Root 71 : 10.114863381001400 Change is -0.000000245095603 Root 72 : 10.152318489380220 Change is -0.000000576722508 Root 73 : 10.183621042234430 Change is -0.000000513353903 Root 74 : 10.198176686524420 Change is -0.000000422736013 Root 75 : 10.244984643597250 Change is -0.000003707474449 Root 76 : 10.265518873849300 Change is -0.000003564776232 Root 77 : 10.295429150214160 Change is -0.000009611761162 Root 78 : 10.329498203281690 Change is -0.000001193856396 Root 79 : 10.388171825952020 Change is -0.000002969346465 Root 80 : 10.394813118460130 Change is -0.000003235471789 Root 81 : 10.404279376812660 Change is -0.000009337992699 Root 82 : 10.424288342999630 Change is -0.000005235173597 Root 83 : 10.450967062040950 Change is -0.000005230637067 Root 84 : 10.463777692639980 Change is -0.000005592714315 Root 85 : 10.505727108453650 Change is -0.000014475121785 Root 86 : 10.527433292544850 Change is -0.000002018569027 Root 87 : 10.581684271796790 Change is -0.000004541985296 Root 88 : 10.601922553383730 Change is -0.000019705533151 Root 89 : 10.633090368517050 Change is -0.000038035907030 Root 90 : 10.650050687197870 Change is -0.000097271128037 Root 91 : 10.672159750985160 Change is -0.000043936508600 Root 92 : 10.681421738098850 Change is -0.000204592495957 Root 93 : 10.703160126640800 Change is -0.000332924912060 Root 94 : 10.740745762497820 Change is -0.000175705717296 Root 95 : 10.760097357367970 Change is -0.000312921297874 Root 96 : 10.771293160238750 Change is -0.000519719429448 Root 97 : 10.792010991431120 Change is -0.000074013593382 Root 98 : 10.820914664255210 Change is -0.000330724973742 Root 99 : 10.868996575152650 Change is -0.000606869584170 Root 100 : 10.926956133572620 Change is -0.001167319807933 Iteration 8 Dimension 565 NMult 1365 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 not converged, maximum delta is 0.001225092866309 Root 93 not converged, maximum delta is 0.001230148873399 Root 94 has converged. Root 95 not converged, maximum delta is 0.001758546544436 Root 96 not converged, maximum delta is 0.001683024308694 Root 97 has converged. Root 98 not converged, maximum delta is 0.001508846032556 Root 99 not converged, maximum delta is 0.002110425077122 Root 100 not converged, maximum delta is 0.013546443766661 Excitation Energies [eV] at current iteration: Root 1 : 1.448325412542784 Change is -0.000000004637387 Root 2 : 1.479612448473116 Change is -0.000000048058854 Root 3 : 2.318123095063066 Change is -0.000000003225183 Root 4 : 3.521284240407838 Change is -0.000000030018248 Root 5 : 3.975340370007747 Change is -0.000000004680263 Root 6 : 4.202981740713405 Change is -0.000000008110172 Root 7 : 4.225211659541784 Change is -0.000000021325256 Root 8 : 5.321060368372305 Change is -0.000000016764649 Root 9 : 6.021787212478413 Change is -0.000000154466515 Root 10 : 6.349457743168034 Change is -0.000000038458579 Root 11 : 6.544560081874103 Change is -0.000000006035722 Root 12 : 6.837595971045134 Change is -0.000000037346452 Root 13 : 7.086462100082739 Change is -0.000000002560540 Root 14 : 7.130550188164367 Change is -0.000000010174566 Root 15 : 7.240193102629368 Change is -0.000000013117332 Root 16 : 7.304510163731369 Change is -0.000000013205197 Root 17 : 7.373324243957954 Change is -0.000000004789968 Root 18 : 7.501977591193056 Change is -0.000000020552610 Root 19 : 7.519534500291346 Change is -0.000000048129867 Root 20 : 7.673545434243028 Change is -0.000000028096381 Root 21 : 7.687402401363455 Change is -0.000000041093745 Root 22 : 7.761060440641124 Change is -0.000000028831161 Root 23 : 7.824227915626444 Change is -0.000000029145247 Root 24 : 7.899030818684594 Change is -0.000000024331396 Root 25 : 8.008813781975649 Change is -0.000000031430033 Root 26 : 8.044980468942809 Change is -0.000000004478684 Root 27 : 8.065563405401859 Change is -0.000000017157763 Root 28 : 8.285756168386330 Change is -0.000000152221106 Root 29 : 8.330006372234152 Change is -0.000000096995677 Root 30 : 8.373666525239864 Change is -0.000000022563813 Root 31 : 8.404398778524069 Change is -0.000000013966788 Root 32 : 8.440419405473007 Change is -0.000000017418456 Root 33 : 8.498885838689217 Change is -0.000000021677164 Root 34 : 8.514010213494146 Change is -0.000000019443206 Root 35 : 8.580556916546660 Change is -0.000000015490075 Root 36 : 8.741925255770155 Change is -0.000000057248407 Root 37 : 8.776838474477323 Change is -0.000000019687242 Root 38 : 8.788624571907832 Change is -0.000000014913079 Root 39 : 8.810012790841165 Change is -0.000000010893633 Root 40 : 8.870930270140017 Change is -0.000000073212944 Root 41 : 8.988109714334009 Change is -0.000000020823098 Root 42 : 9.028839324401439 Change is -0.000000020575484 Root 43 : 9.067380507442058 Change is -0.000000007647406 Root 44 : 9.180289547722376 Change is -0.000000061138017 Root 45 : 9.219056411156236 Change is -0.000000048491326 Root 46 : 9.273303933436628 Change is -0.000000032105175 Root 47 : 9.293932876171532 Change is -0.000000041202023 Root 48 : 9.314007595783156 Change is -0.000000046211049 Root 49 : 9.329885179046839 Change is -0.000000062953039 Root 50 : 9.372664831986748 Change is -0.000000038439683 Root 51 : 9.379865053874877 Change is -0.000000027991127 Root 52 : 9.422986838503435 Change is -0.000000059691549 Root 53 : 9.433547904368915 Change is -0.000000064086102 Root 54 : 9.469112791573732 Change is -0.000000058697346 Root 55 : 9.510651175243300 Change is -0.000000250645255 Root 56 : 9.520488205418292 Change is -0.000000031841138 Root 57 : 9.552195370606833 Change is -0.000000054876775 Root 58 : 9.599595196093809 Change is -0.000000053725311 Root 59 : 9.692300220627779 Change is -0.000000061014953 Root 60 : 9.723927189267272 Change is -0.000000044055988 Root 61 : 9.788931642718442 Change is -0.000000080402571 Root 62 : 9.831868463545296 Change is -0.000000009898880 Root 63 : 9.868844194440584 Change is -0.000000110514825 Root 64 : 9.920277457407634 Change is -0.000000058948808 Root 65 : 9.936391231736676 Change is -0.000000100823666 Root 66 : 9.946526953175983 Change is -0.000000233409172 Root 67 : 9.972650329308344 Change is -0.000000043198001 Root 68 : 10.009758089110710 Change is -0.000000020992527 Root 69 : 10.040932776219650 Change is -0.000000127468797 Root 70 : 10.097333937435540 Change is -0.000000131379558 Root 71 : 10.114863325366430 Change is -0.000000055634970 Root 72 : 10.152318291535210 Change is -0.000000197845005 Root 73 : 10.183620915088060 Change is -0.000000127146364 Root 74 : 10.198176594280940 Change is -0.000000092243478 Root 75 : 10.244984165358530 Change is -0.000000478238716 Root 76 : 10.265518228173500 Change is -0.000000645675801 Root 77 : 10.295427943243050 Change is -0.000001206971115 Root 78 : 10.329497841507890 Change is -0.000000361773793 Root 79 : 10.388171283083360 Change is -0.000000542868660 Root 80 : 10.394812580021940 Change is -0.000000538438194 Root 81 : 10.404278415006150 Change is -0.000000961806511 Root 82 : 10.424287786066780 Change is -0.000000556932846 Root 83 : 10.450966217124310 Change is -0.000000844916643 Root 84 : 10.463776825731190 Change is -0.000000866908794 Root 85 : 10.505725048152770 Change is -0.000002060300882 Root 86 : 10.527432843704720 Change is -0.000000448840127 Root 87 : 10.581683194456320 Change is -0.000001077340473 Root 88 : 10.601919272367790 Change is -0.000003281015938 Root 89 : 10.633083936636230 Change is -0.000006431880826 Root 90 : 10.650032369616330 Change is -0.000018317581543 Root 91 : 10.672150078070760 Change is -0.000009672914402 Root 92 : 10.681380671427620 Change is -0.000041066671227 Root 93 : 10.703094898864660 Change is -0.000065227776144 Root 94 : 10.740707945565580 Change is -0.000037816932240 Root 95 : 10.760030568312610 Change is -0.000066789055365 Root 96 : 10.771190881673230 Change is -0.000102278565517 Root 97 : 10.791995176640640 Change is -0.000015814790476 Root 98 : 10.820829453694320 Change is -0.000085210560894 Root 99 : 10.868818183292280 Change is -0.000178391860371 Root 100 : 10.926336344397370 Change is -0.000619789175243 Iteration 9 Dimension 572 NMult 1372 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 not converged, maximum delta is 0.001364540392562 Root 100 not converged, maximum delta is 0.006625617927441 Excitation Energies [eV] at current iteration: Root 1 : 1.448325408236655 Change is -0.000000004306129 Root 2 : 1.479612424387732 Change is -0.000000024085384 Root 3 : 2.318123093130699 Change is -0.000000001932367 Root 4 : 3.521284217036101 Change is -0.000000023371737 Root 5 : 3.975340367131161 Change is -0.000000002876585 Root 6 : 4.202981734016115 Change is -0.000000006697290 Root 7 : 4.225211645061350 Change is -0.000000014480434 Root 8 : 5.321060361702179 Change is -0.000000006670126 Root 9 : 6.021787172111888 Change is -0.000000040366525 Root 10 : 6.349457733654402 Change is -0.000000009513631 Root 11 : 6.544560077774484 Change is -0.000000004099619 Root 12 : 6.837595950068478 Change is -0.000000020976656 Root 13 : 7.086462098031808 Change is -0.000000002050931 Root 14 : 7.130550176674845 Change is -0.000000011489522 Root 15 : 7.240193084508789 Change is -0.000000018120578 Root 16 : 7.304510162041502 Change is -0.000000001689867 Root 17 : 7.373324243232887 Change is -0.000000000725066 Root 18 : 7.501977575583962 Change is -0.000000015609095 Root 19 : 7.519534483087610 Change is -0.000000017203736 Root 20 : 7.673545404955614 Change is -0.000000029287414 Root 21 : 7.687402378158962 Change is -0.000000023204493 Root 22 : 7.761060423552516 Change is -0.000000017088608 Root 23 : 7.824227896305792 Change is -0.000000019320652 Root 24 : 7.899030807070001 Change is -0.000000011614593 Root 25 : 8.008813763182253 Change is -0.000000018793395 Root 26 : 8.044980463520696 Change is -0.000000005422113 Root 27 : 8.065563397980828 Change is -0.000000007421031 Root 28 : 8.285756103875103 Change is -0.000000064511227 Root 29 : 8.330006356813279 Change is -0.000000015420874 Root 30 : 8.373666501494407 Change is -0.000000023745457 Root 31 : 8.404398768502444 Change is -0.000000010021625 Root 32 : 8.440419397479564 Change is -0.000000007993443 Root 33 : 8.498885826764502 Change is -0.000000011924716 Root 34 : 8.514010194107838 Change is -0.000000019386307 Root 35 : 8.580556908241567 Change is -0.000000008305093 Root 36 : 8.741925234817661 Change is -0.000000020952494 Root 37 : 8.776838465940369 Change is -0.000000008536954 Root 38 : 8.788624564934350 Change is -0.000000006973481 Root 39 : 8.810012785706244 Change is -0.000000005134923 Root 40 : 8.870930229107952 Change is -0.000000041032064 Root 41 : 8.988109702691933 Change is -0.000000011642076 Root 42 : 9.028839287384505 Change is -0.000000037016933 Root 43 : 9.067380500955613 Change is -0.000000006486445 Root 44 : 9.180289495471863 Change is -0.000000052250515 Root 45 : 9.219056367105622 Change is -0.000000044050613 Root 46 : 9.273303900046772 Change is -0.000000033389857 Root 47 : 9.293932836554298 Change is -0.000000039617233 Root 48 : 9.314007585149939 Change is -0.000000010633218 Root 49 : 9.329885141269195 Change is -0.000000037777645 Root 50 : 9.372664798859105 Change is -0.000000033127643 Root 51 : 9.379865043502598 Change is -0.000000010372280 Root 52 : 9.422986811054228 Change is -0.000000027449207 Root 53 : 9.433547884747405 Change is -0.000000019621510 Root 54 : 9.469112745892227 Change is -0.000000045681504 Root 55 : 9.510651098539245 Change is -0.000000076704056 Root 56 : 9.520488190275982 Change is -0.000000015142310 Root 57 : 9.552195318351350 Change is -0.000000052255483 Root 58 : 9.599595181505235 Change is -0.000000014588572 Root 59 : 9.692300189653903 Change is -0.000000030973877 Root 60 : 9.723927179555780 Change is -0.000000009711491 Root 61 : 9.788931626518886 Change is -0.000000016199555 Root 62 : 9.831868462126996 Change is -0.000000001418299 Root 63 : 9.868844104736937 Change is -0.000000089703646 Root 64 : 9.920277437115907 Change is -0.000000020291728 Root 65 : 9.936391179906717 Change is -0.000000051829959 Root 66 : 9.946526864721566 Change is -0.000000088454417 Root 67 : 9.972650310691526 Change is -0.000000018616819 Root 68 : 10.009758077718770 Change is -0.000000011391946 Root 69 : 10.040932756460120 Change is -0.000000019759527 Root 70 : 10.097333868342850 Change is -0.000000069092686 Root 71 : 10.114863312348710 Change is -0.000000013017719 Root 72 : 10.152318241322190 Change is -0.000000050213020 Root 73 : 10.183620870736500 Change is -0.000000044351559 Root 74 : 10.198176566578570 Change is -0.000000027702373 Root 75 : 10.244984104500410 Change is -0.000000060858124 Root 76 : 10.265518101113960 Change is -0.000000127059540 Root 77 : 10.295427836766870 Change is -0.000000106476179 Root 78 : 10.329497752158380 Change is -0.000000089349513 Root 79 : 10.388171142217940 Change is -0.000000140865420 Root 80 : 10.394812496815390 Change is -0.000000083206543 Root 81 : 10.404278342894300 Change is -0.000000072111847 Root 82 : 10.424287663914490 Change is -0.000000122152292 Root 83 : 10.450966120293900 Change is -0.000000096830412 Root 84 : 10.463776662886650 Change is -0.000000162844534 Root 85 : 10.505724775227040 Change is -0.000000272925732 Root 86 : 10.527432817243570 Change is -0.000000026461154 Root 87 : 10.581682972670470 Change is -0.000000221785846 Root 88 : 10.601918643862100 Change is -0.000000628505694 Root 89 : 10.633082493138110 Change is -0.000001443498114 Root 90 : 10.650029124482930 Change is -0.000003245133394 Root 91 : 10.672148415383890 Change is -0.000001662686865 Root 92 : 10.681371853506480 Change is -0.000008817921136 Root 93 : 10.703081216076180 Change is -0.000013682788479 Root 94 : 10.740700483480310 Change is -0.000007462085272 Root 95 : 10.760015722817660 Change is -0.000014845494951 Root 96 : 10.771168032912220 Change is -0.000022848761012 Root 97 : 10.791991777423500 Change is -0.000003399217145 Root 98 : 10.820807083654570 Change is -0.000022370039749 Root 99 : 10.868761552921590 Change is -0.000056630370691 Root 100 : 10.926072194130230 Change is -0.000264150267141 Iteration 10 Dimension 574 NMult 1374 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 not converged, maximum delta is 0.003240144776744 Excitation Energies [eV] at current iteration: Root 1 : 1.448325408178081 Change is -0.000000000058574 Root 2 : 1.479612422206305 Change is -0.000000002181427 Root 3 : 2.318123092795131 Change is -0.000000000335568 Root 4 : 3.521284211356441 Change is -0.000000005679660 Root 5 : 3.975340366545513 Change is -0.000000000585648 Root 6 : 4.202981732636132 Change is -0.000000001379983 Root 7 : 4.225211641536551 Change is -0.000000003524799 Root 8 : 5.321060358066049 Change is -0.000000003636130 Root 9 : 6.021787156829007 Change is -0.000000015282880 Root 10 : 6.349457733485972 Change is -0.000000000168431 Root 11 : 6.544560077156079 Change is -0.000000000618406 Root 12 : 6.837595941355950 Change is -0.000000008712527 Root 13 : 7.086462096198717 Change is -0.000000001833092 Root 14 : 7.130550169173260 Change is -0.000000007501585 Root 15 : 7.240193076939425 Change is -0.000000007569365 Root 16 : 7.304510156798459 Change is -0.000000005243042 Root 17 : 7.373324243196022 Change is -0.000000000036866 Root 18 : 7.501977572621173 Change is -0.000000002962789 Root 19 : 7.519534477468013 Change is -0.000000005619597 Root 20 : 7.673545401305373 Change is -0.000000003650242 Root 21 : 7.687402375371079 Change is -0.000000002787883 Root 22 : 7.761060423301525 Change is -0.000000000250991 Root 23 : 7.824227895891259 Change is -0.000000000414533 Root 24 : 7.899030800350728 Change is -0.000000006719273 Root 25 : 8.008813753984482 Change is -0.000000009197771 Root 26 : 8.044980462433301 Change is -0.000000001087395 Root 27 : 8.065563397959007 Change is -0.000000000021820 Root 28 : 8.285756059070883 Change is -0.000000044804221 Root 29 : 8.330006353588271 Change is -0.000000003225008 Root 30 : 8.373666494898028 Change is -0.000000006596379 Root 31 : 8.404398758717605 Change is -0.000000009784839 Root 32 : 8.440419395574015 Change is -0.000000001905549 Root 33 : 8.498885826703553 Change is -0.000000000060949 Root 34 : 8.514010188344225 Change is -0.000000005763613 Root 35 : 8.580556903955728 Change is -0.000000004285840 Root 36 : 8.741925210352321 Change is -0.000000024465340 Root 37 : 8.776838459653897 Change is -0.000000006286471 Root 38 : 8.788624561423179 Change is -0.000000003511173 Root 39 : 8.810012784742534 Change is -0.000000000963708 Root 40 : 8.870930217442840 Change is -0.000000011665111 Root 41 : 8.988109696616325 Change is -0.000000006075607 Root 42 : 9.028839271615352 Change is -0.000000015769152 Root 43 : 9.067380492957321 Change is -0.000000007998292 Root 44 : 9.180289469161478 Change is -0.000000026310385 Root 45 : 9.219056367016872 Change is -0.000000000088750 Root 46 : 9.273303874365057 Change is -0.000000025681714 Root 47 : 9.293932827451913 Change is -0.000000009102386 Root 48 : 9.314007581567326 Change is -0.000000003582613 Root 49 : 9.329885136881844 Change is -0.000000004387351 Root 50 : 9.372664780458770 Change is -0.000000018400336 Root 51 : 9.379865028785940 Change is -0.000000014716658 Root 52 : 9.422986801295975 Change is -0.000000009758252 Root 53 : 9.433547853987264 Change is -0.000000030760141 Root 54 : 9.469112697647766 Change is -0.000000048244462 Root 55 : 9.510651082008300 Change is -0.000000016530946 Root 56 : 9.520488175342518 Change is -0.000000014933464 Root 57 : 9.552195311366908 Change is -0.000000006984443 Root 58 : 9.599595179223648 Change is -0.000000002281588 Root 59 : 9.692300184824811 Change is -0.000000004829090 Root 60 : 9.723927178173856 Change is -0.000000001381925 Root 61 : 9.788931623913522 Change is -0.000000002605365 Root 62 : 9.831868458050417 Change is -0.000000004076580 Root 63 : 9.868843979874725 Change is -0.000000124862212 Root 64 : 9.920277429101430 Change is -0.000000008014475 Root 65 : 9.936391149202255 Change is -0.000000030704462 Root 66 : 9.946526801391474 Change is -0.000000063330091 Root 67 : 9.972650283427875 Change is -0.000000027263650 Root 68 : 10.009758067983010 Change is -0.000000009735759 Root 69 : 10.040932755784690 Change is -0.000000000675433 Root 70 : 10.097333844896570 Change is -0.000000023446286 Root 71 : 10.114863299350500 Change is -0.000000012998216 Root 72 : 10.152318227276630 Change is -0.000000014045562 Root 73 : 10.183620869367210 Change is -0.000000001369287 Root 74 : 10.198176566240560 Change is -0.000000000338005 Root 75 : 10.244984084548330 Change is -0.000000019952081 Root 76 : 10.265518028645390 Change is -0.000000072468569 Root 77 : 10.295427831839330 Change is -0.000000004927535 Root 78 : 10.329497738267360 Change is -0.000000013891024 Root 79 : 10.388171080384670 Change is -0.000000061833270 Root 80 : 10.394812488888940 Change is -0.000000007926451 Root 81 : 10.404278340562270 Change is -0.000000002332029 Root 82 : 10.424287598572480 Change is -0.000000065342015 Root 83 : 10.450966115571920 Change is -0.000000004721975 Root 84 : 10.463776600706740 Change is -0.000000062179912 Root 85 : 10.505724772097110 Change is -0.000000003129927 Root 86 : 10.527432816404990 Change is -0.000000000838574 Root 87 : 10.581682939576720 Change is -0.000000033093753 Root 88 : 10.601918580339320 Change is -0.000000063522781 Root 89 : 10.633082154465740 Change is -0.000000338672374 Root 90 : 10.650028739540860 Change is -0.000000384942071 Root 91 : 10.672148204716550 Change is -0.000000210667345 Root 92 : 10.681370517070920 Change is -0.000001336435560 Root 93 : 10.703079455705620 Change is -0.000001760370565 Root 94 : 10.740699614687450 Change is -0.000000868792856 Root 95 : 10.760013587020980 Change is -0.000002135796671 Root 96 : 10.771164290099440 Change is -0.000003742812776 Root 97 : 10.791991142805340 Change is -0.000000634618157 Root 98 : 10.820802966548570 Change is -0.000004117105999 Root 99 : 10.868746205482000 Change is -0.000015347439584 Root 100 : 10.925977416553020 Change is -0.000094777577213 Iteration 11 Dimension 575 NMult 1375 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 not converged, maximum delta is 0.001683289974576 Excitation Energies [eV] at current iteration: Root 1 : 1.448325405861252 Change is -0.000000002316829 Root 2 : 1.479612418713137 Change is -0.000000003493168 Root 3 : 2.318123092789706 Change is -0.000000000005424 Root 4 : 3.521284208542002 Change is -0.000000002814438 Root 5 : 3.975340366505130 Change is -0.000000000040383 Root 6 : 4.202981730671549 Change is -0.000000001964582 Root 7 : 4.225211639913933 Change is -0.000000001622618 Root 8 : 5.321060357626031 Change is -0.000000000440018 Root 9 : 6.021787149158499 Change is -0.000000007670509 Root 10 : 6.349457728592307 Change is -0.000000004893665 Root 11 : 6.544560077141305 Change is -0.000000000014774 Root 12 : 6.837595939923120 Change is -0.000000001432830 Root 13 : 7.086462096176637 Change is -0.000000000022079 Root 14 : 7.130550168139137 Change is -0.000000001034123 Root 15 : 7.240193076362740 Change is -0.000000000576685 Root 16 : 7.304510153359479 Change is -0.000000003438980 Root 17 : 7.373324243074789 Change is -0.000000000121233 Root 18 : 7.501977572580706 Change is -0.000000000040467 Root 19 : 7.519534469952644 Change is -0.000000007515369 Root 20 : 7.673545401297764 Change is -0.000000000007609 Root 21 : 7.687402373980047 Change is -0.000000001391032 Root 22 : 7.761060420317815 Change is -0.000000002983710 Root 23 : 7.824227894970905 Change is -0.000000000920354 Root 24 : 7.899030792472119 Change is -0.000000007878609 Root 25 : 8.008813750017424 Change is -0.000000003967058 Root 26 : 8.044980462433111 Change is -0.000000000000190 Root 27 : 8.065563397643505 Change is -0.000000000315502 Root 28 : 8.285756049224293 Change is -0.000000009846590 Root 29 : 8.330006350709239 Change is -0.000000002879032 Root 30 : 8.373666491547938 Change is -0.000000003350089 Root 31 : 8.404398758511832 Change is -0.000000000205773 Root 32 : 8.440419392932869 Change is -0.000000002641145 Root 33 : 8.498885826392879 Change is -0.000000000310673 Root 34 : 8.514010188111660 Change is -0.000000000232565 Root 35 : 8.580556900967780 Change is -0.000000002987947 Root 36 : 8.741925210308100 Change is -0.000000000044221 Root 37 : 8.776838453122307 Change is -0.000000006531589 Root 38 : 8.788624561418667 Change is -0.000000000004512 Root 39 : 8.810012784534667 Change is -0.000000000207868 Root 40 : 8.870930215511798 Change is -0.000000001931043 Root 41 : 8.988109693135925 Change is -0.000000003480400 Root 42 : 9.028839270675629 Change is -0.000000000939724 Root 43 : 9.067380491509438 Change is -0.000000001447883 Root 44 : 9.180289468477744 Change is -0.000000000683733 Root 45 : 9.219056364620302 Change is -0.000000002396571 Root 46 : 9.273303865153155 Change is -0.000000009211902 Root 47 : 9.293932824758944 Change is -0.000000002692969 Root 48 : 9.314007581151042 Change is -0.000000000416282 Root 49 : 9.329885136805993 Change is -0.000000000075850 Root 50 : 9.372664780157301 Change is -0.000000000301470 Root 51 : 9.379865022998379 Change is -0.000000005787560 Root 52 : 9.422986794683023 Change is -0.000000006612953 Root 53 : 9.433547841758481 Change is -0.000000012228784 Root 54 : 9.469112663022100 Change is -0.000000034625665 Root 55 : 9.510651082008144 Change is -0.000000000000156 Root 56 : 9.520488158330695 Change is -0.000000017011824 Root 57 : 9.552195311293016 Change is -0.000000000073892 Root 58 : 9.599595178025305 Change is -0.000000001198342 Root 59 : 9.692300184469051 Change is -0.000000000355760 Root 60 : 9.723927178021819 Change is -0.000000000152037 Root 61 : 9.788931621972697 Change is -0.000000001940823 Root 62 : 9.831868456367244 Change is -0.000000001683173 Root 63 : 9.868843899541858 Change is -0.000000080332867 Root 64 : 9.920277423048994 Change is -0.000000006052437 Root 65 : 9.936391143744068 Change is -0.000000005458186 Root 66 : 9.946526797795594 Change is -0.000000003595882 Root 67 : 9.972650283193710 Change is -0.000000000234165 Root 68 : 10.009758066857100 Change is -0.000000001125906 Root 69 : 10.040932753592580 Change is -0.000000002192110 Root 70 : 10.097333844882660 Change is -0.000000000013906 Root 71 : 10.114863298393430 Change is -0.000000000957068 Root 72 : 10.152318225677510 Change is -0.000000001599121 Root 73 : 10.183620869359570 Change is -0.000000000007646 Root 74 : 10.198176565411210 Change is -0.000000000829355 Root 75 : 10.244984081797060 Change is -0.000000002751266 Root 76 : 10.265517983180140 Change is -0.000000045465248 Root 77 : 10.295427831266970 Change is -0.000000000572355 Root 78 : 10.329497729130090 Change is -0.000000009137267 Root 79 : 10.388171077280340 Change is -0.000000003104328 Root 80 : 10.394812487793370 Change is -0.000000001095578 Root 81 : 10.404278336227190 Change is -0.000000004335076 Root 82 : 10.424287541153030 Change is -0.000000057419445 Root 83 : 10.450966115513050 Change is -0.000000000058878 Root 84 : 10.463776596627640 Change is -0.000000004079099 Root 85 : 10.505724747697920 Change is -0.000000024399188 Root 86 : 10.527432815718380 Change is -0.000000000686617 Root 87 : 10.581682903335170 Change is -0.000000036241551 Root 88 : 10.601918565460450 Change is -0.000000014878866 Root 89 : 10.633082151133930 Change is -0.000000003331807 Root 90 : 10.650028733348590 Change is -0.000000006192270 Root 91 : 10.672148200488620 Change is -0.000000004227932 Root 92 : 10.681370501413620 Change is -0.000000015657311 Root 93 : 10.703079427841800 Change is -0.000000027863822 Root 94 : 10.740699610197780 Change is -0.000000004489676 Root 95 : 10.760013558071500 Change is -0.000000028949488 Root 96 : 10.771164169560530 Change is -0.000000120538913 Root 97 : 10.791991125425090 Change is -0.000000017380248 Root 98 : 10.820802554153760 Change is -0.000000412394806 Root 99 : 10.868746004411380 Change is -0.000000201070626 Root 100 : 10.925945692535510 Change is -0.000031724017504 Iteration 12 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 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 : 1.448325404290804 Change is -0.000000001570448 Root 2 : 1.479612412763309 Change is -0.000000005949829 Root 3 : 2.318123092785652 Change is -0.000000000004054 Root 4 : 3.521284207978519 Change is -0.000000000563483 Root 5 : 3.975340366503513 Change is -0.000000000001617 Root 6 : 4.202981729217842 Change is -0.000000001453707 Root 7 : 4.225211639103529 Change is -0.000000000810404 Root 8 : 5.321060357192041 Change is -0.000000000433990 Root 9 : 6.021787148943619 Change is -0.000000000214880 Root 10 : 6.349457727012629 Change is -0.000000001579678 Root 11 : 6.544560077005491 Change is -0.000000000135814 Root 12 : 6.837595938337239 Change is -0.000000001585881 Root 13 : 7.086462095867934 Change is -0.000000000308704 Root 14 : 7.130550167667566 Change is -0.000000000471571 Root 15 : 7.240193076239287 Change is -0.000000000123453 Root 16 : 7.304510147939460 Change is -0.000000005420019 Root 17 : 7.373324242657891 Change is -0.000000000416897 Root 18 : 7.501977572435646 Change is -0.000000000145060 Root 19 : 7.519534462339276 Change is -0.000000007613368 Root 20 : 7.673545396566417 Change is -0.000000004731347 Root 21 : 7.687402373013780 Change is -0.000000000966267 Root 22 : 7.761060418676590 Change is -0.000000001641225 Root 23 : 7.824227894570833 Change is -0.000000000400071 Root 24 : 7.899030786928151 Change is -0.000000005543968 Root 25 : 8.008813747797790 Change is -0.000000002219633 Root 26 : 8.044980462388100 Change is -0.000000000045011 Root 27 : 8.065563393975495 Change is -0.000000003668010 Root 28 : 8.285756047488453 Change is -0.000000001735839 Root 29 : 8.330006348670654 Change is -0.000000002038584 Root 30 : 8.373666491041437 Change is -0.000000000506502 Root 31 : 8.404398755350789 Change is -0.000000003161043 Root 32 : 8.440419390703157 Change is -0.000000002229712 Root 33 : 8.498885826392687 Change is -0.000000000000192 Root 34 : 8.514010188097581 Change is -0.000000000014080 Root 35 : 8.580556898089064 Change is -0.000000002878716 Root 36 : 8.741925208727013 Change is -0.000000001581088 Root 37 : 8.776838452176216 Change is -0.000000000946092 Root 38 : 8.788624561401660 Change is -0.000000000017007 Root 39 : 8.810012782076331 Change is -0.000000002458336 Root 40 : 8.870930213289098 Change is -0.000000002222700 Root 41 : 8.988109692534044 Change is -0.000000000601882 Root 42 : 9.028839269534654 Change is -0.000000001140975 Root 43 : 9.067380489309757 Change is -0.000000002199681 Root 44 : 9.180289462186336 Change is -0.000000006291408 Root 45 : 9.219056361215696 Change is -0.000000003404606 Root 46 : 9.273303864457395 Change is -0.000000000695760 Root 47 : 9.293932824564191 Change is -0.000000000194753 Root 48 : 9.314007580654778 Change is -0.000000000496265 Root 49 : 9.329885136167228 Change is -0.000000000638766 Root 50 : 9.372664780124456 Change is -0.000000000032844 Root 51 : 9.379865020516359 Change is -0.000000002482019 Root 52 : 9.422986787910807 Change is -0.000000006772217 Root 53 : 9.433547837533222 Change is -0.000000004225259 Root 54 : 9.469112630987553 Change is -0.000000032034549 Root 55 : 9.510651081993327 Change is -0.000000000014817 Root 56 : 9.520488143880163 Change is -0.000000014450531 Root 57 : 9.552195309778751 Change is -0.000000001514265 Root 58 : 9.599595177907821 Change is -0.000000000117483 Root 59 : 9.692300184426941 Change is -0.000000000042111 Root 60 : 9.723927177756300 Change is -0.000000000265519 Root 61 : 9.788931619369620 Change is -0.000000002603077 Root 62 : 9.831868455211866 Change is -0.000000001155378 Root 63 : 9.868843853556715 Change is -0.000000045985144 Root 64 : 9.920277422110503 Change is -0.000000000938491 Root 65 : 9.936391141128762 Change is -0.000000002615306 Root 66 : 9.946526794335560 Change is -0.000000003460033 Root 67 : 9.972650283158194 Change is -0.000000000035517 Root 68 : 10.009758066618870 Change is -0.000000000238234 Root 69 : 10.040932747034640 Change is -0.000000006557939 Root 70 : 10.097333842144390 Change is -0.000000002738268 Root 71 : 10.114863298336890 Change is -0.000000000056541 Root 72 : 10.152318225497850 Change is -0.000000000179659 Root 73 : 10.183620867802180 Change is -0.000000001557392 Root 74 : 10.198176563426510 Change is -0.000000001984701 Root 75 : 10.244984081546540 Change is -0.000000000250522 Root 76 : 10.265517970902260 Change is -0.000000012277886 Root 77 : 10.295427831266690 Change is -0.000000000000282 Root 78 : 10.329497725008630 Change is -0.000000004121461 Root 79 : 10.388171076254680 Change is -0.000000001025656 Root 80 : 10.394812484093220 Change is -0.000000003700144 Root 81 : 10.404278329678560 Change is -0.000000006548629 Root 82 : 10.424287470634930 Change is -0.000000070518098 Root 83 : 10.450966115134570 Change is -0.000000000378478 Root 84 : 10.463776592987720 Change is -0.000000003639925 Root 85 : 10.505724703894050 Change is -0.000000043803877 Root 86 : 10.527432815484610 Change is -0.000000000233769 Root 87 : 10.581682895405670 Change is -0.000000007929500 Root 88 : 10.601918555060720 Change is -0.000000010399730 Root 89 : 10.633082148818550 Change is -0.000000002315377 Root 90 : 10.650028733158640 Change is -0.000000000189953 Root 91 : 10.672148193414610 Change is -0.000000007074006 Root 92 : 10.681370501363290 Change is -0.000000000050323 Root 93 : 10.703079427545600 Change is -0.000000000296195 Root 94 : 10.740699593701140 Change is -0.000000016496637 Root 95 : 10.760013556627410 Change is -0.000000001444090 Root 96 : 10.771164165070310 Change is -0.000000004490222 Root 97 : 10.791991121282460 Change is -0.000000004142626 Root 98 : 10.820802453527780 Change is -0.000000100625987 Root 99 : 10.868745997920800 Change is -0.000000006490580 Root 100 : 10.925936450419560 Change is -0.000009242115958 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 0.0145 -0.0059 -0.0006 0.0000 2 0.0014 0.0143 -0.0019 0.0000 3 -0.0028 -0.0013 0.0010 0.0000 4 -0.0015 0.0035 0.0418 0.0002 5 0.0371 1.3768 -0.0366 0.1849 6 0.1201 0.1038 -0.0024 0.0026 7 0.1274 -0.0687 0.0003 0.0022 8 2.7900 -0.0444 0.1036 1.0164 9 0.0142 -1.9068 0.0668 0.5371 10 0.1701 0.1370 -0.0047 0.0074 11 0.2990 0.1028 0.0599 0.0166 12 0.0954 -0.0108 0.0334 0.0017 13 0.1291 -0.3659 0.2912 0.0409 14 0.1569 0.0709 0.4799 0.0454 15 0.0171 0.0468 0.1668 0.0054 16 -0.0184 0.0713 0.0856 0.0023 17 0.1993 1.0272 -0.2795 0.2119 18 0.2390 -0.2660 0.3237 0.0428 19 0.3658 -0.0734 0.3519 0.0485 20 0.2282 0.0916 0.1706 0.0168 21 -0.0364 0.3829 -0.0958 0.0296 22 -0.0712 -0.6064 0.0183 0.0709 23 0.6808 -0.3031 0.2449 0.1180 24 -0.1665 -0.2760 -0.1427 0.0240 25 0.4085 -0.1840 0.2020 0.0474 26 0.0839 0.1611 0.7644 0.1217 27 -0.1226 0.1209 0.2234 0.0157 28 -0.1587 -0.6946 0.0697 0.1040 29 -0.0010 -0.3398 -0.0722 0.0246 30 0.0724 -0.0525 0.1024 0.0038 31 -0.2344 0.0627 0.1260 0.0154 32 0.0195 0.4583 0.0832 0.0449 33 -0.2799 -0.1508 -0.3100 0.0411 34 0.6087 -0.1529 0.3436 0.1068 35 -0.2984 -0.1272 0.1359 0.0260 36 -0.3561 -0.1071 0.2673 0.0449 37 0.2258 -0.1752 -0.2639 0.0325 38 0.0237 -0.0922 -0.1061 0.0044 39 0.1852 0.1171 -0.2384 0.0226 40 -0.4120 -0.0798 -0.0526 0.0389 41 0.5438 0.1048 -0.1539 0.0728 42 -0.1881 0.8510 -0.1784 0.1751 43 -0.1680 -0.0918 0.3456 0.0347 44 0.2557 -0.2112 0.0657 0.0257 45 -0.1762 -0.0567 -0.5014 0.0645 46 0.1393 0.1265 0.9298 0.2045 47 0.3344 0.7813 0.4199 0.2046 48 -0.2598 -0.0888 0.4129 0.0561 49 -0.6247 0.2582 0.3840 0.1382 50 -0.2036 0.8465 -0.0848 0.1757 51 -0.2212 0.2303 -0.5139 0.0841 52 0.3064 -0.1704 0.5284 0.0928 53 -0.1320 0.2609 0.0805 0.0213 54 -0.2908 -0.5648 -0.1480 0.0987 55 -0.1769 0.1143 -0.2628 0.0264 56 -0.2965 -0.1165 -0.1347 0.0279 57 0.5778 0.1579 0.6126 0.1718 58 0.3391 0.0218 0.4488 0.0745 59 -0.3360 -0.1989 -0.5557 0.1095 60 -0.5780 0.1771 0.0886 0.0889 61 -0.2219 -0.1018 -0.0441 0.0148 62 -0.0021 0.5896 0.2025 0.0936 63 -0.2205 -0.1533 0.3772 0.0518 64 -0.0956 0.0421 -0.0815 0.0043 65 0.2036 -0.0309 0.1170 0.0137 66 -0.2253 -0.2751 -0.1604 0.0371 67 -0.3684 -0.2600 0.2073 0.0602 68 -0.7127 0.3566 0.3948 0.1940 69 -0.1894 0.1631 0.0339 0.0156 70 0.2583 -0.6743 -0.2642 0.1463 71 -0.5708 -0.1253 -0.0079 0.0847 72 -0.2569 -0.0513 0.3155 0.0418 73 0.2092 0.2423 0.2063 0.0362 74 -0.2180 0.0363 0.1962 0.0218 75 0.4300 0.0093 -0.3216 0.0724 76 -0.0438 -0.4693 0.0629 0.0569 77 -0.2909 0.1109 0.0086 0.0245 78 -0.3816 -0.0974 -0.1093 0.0423 79 0.2165 0.2339 0.1235 0.0297 80 -0.2883 0.0365 0.0177 0.0216 81 -0.1357 -0.1884 -0.0117 0.0138 82 -0.0626 0.0538 -0.0790 0.0033 83 -0.6001 -0.2068 -0.0280 0.1034 84 -0.1843 -0.1156 -0.1071 0.0151 85 0.0455 -0.0642 0.0201 0.0017 86 0.4813 -0.0632 0.1063 0.0637 87 -0.1164 -0.4036 0.0891 0.0478 88 0.1374 0.0022 -0.1083 0.0079 89 0.1912 -0.1984 -0.1633 0.0267 90 0.0384 -0.1845 0.1040 0.0121 91 -0.1866 0.0914 0.2398 0.0263 92 -0.6417 -0.1808 -0.0359 0.1166 93 0.5615 -0.6358 0.1722 0.1964 94 0.1675 -0.5312 0.0500 0.0823 95 0.3412 0.1627 -0.0039 0.0377 96 0.0564 0.6127 -0.1012 0.1026 97 -0.6026 -0.3079 -0.0156 0.1211 98 -0.4708 0.6099 -0.0575 0.1583 99 -0.1897 0.0206 -0.0786 0.0113 100 0.0783 -0.0370 -0.0553 0.0028 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0196 0.0083 -0.0073 0.0064 2 -0.0076 -0.0187 -0.0024 0.0051 3 -0.0003 0.0165 -0.0006 0.0021 4 0.0006 0.0006 0.0024 0.0000 5 0.0005 -0.0133 0.0062 0.0010 6 0.0083 -0.0168 -0.0058 0.0017 7 0.0087 0.0168 -0.0062 0.0017 8 -0.1602 0.0016 -0.0058 0.0876 9 -0.0038 0.1469 -0.0039 0.0651 10 -0.0071 -0.0156 0.0130 0.0013 11 -0.0311 -0.0089 0.0046 0.0030 12 -0.0138 0.0095 -0.0038 0.0008 13 -0.0076 -0.0016 -0.0242 0.0017 14 -0.0177 -0.0038 -0.0081 0.0010 15 0.0013 -0.0655 -0.0112 0.0111 16 0.0043 -0.0321 -0.0097 0.0028 17 -0.0120 -0.0237 0.0236 0.0031 18 -0.0069 -0.0326 -0.0205 0.0037 19 -0.0219 0.0349 -0.0269 0.0058 20 -0.0039 -0.0023 -0.0128 0.0004 21 0.0142 -0.0375 0.0121 0.0041 22 0.0100 0.0580 -0.0056 0.0082 23 -0.0764 0.0341 0.0061 0.0163 24 0.0128 0.0154 -0.0003 0.0009 25 -0.0306 0.0079 -0.0012 0.0023 26 -0.0015 0.0098 -0.0905 0.0187 27 0.0223 -0.0220 -0.0237 0.0035 28 0.0249 0.0663 -0.0122 0.0113 29 -0.0056 0.0226 0.0100 0.0014 30 -0.0103 0.0043 -0.0002 0.0003 31 0.0224 -0.0248 -0.0193 0.0032 32 -0.0061 -0.0341 -0.0101 0.0028 33 0.0602 0.0251 0.0351 0.0117 34 -0.1366 0.0284 -0.0313 0.0435 35 0.0479 0.0155 -0.0272 0.0069 36 0.0831 0.0255 -0.0342 0.0181 37 -0.0471 0.0290 0.0394 0.0095 38 -0.0030 0.0067 0.0219 0.0011 39 -0.0153 -0.0357 0.0535 0.0090 40 0.0723 0.0263 0.0072 0.0122 41 -0.0966 -0.0092 0.0319 0.0211 42 0.0296 -0.1730 0.0270 0.0633 43 0.0214 0.0336 -0.0958 0.0215 44 -0.0612 0.0436 -0.0072 0.0113 45 0.0270 0.0086 0.0983 0.0206 46 -0.0188 -0.0014 -0.1599 0.0507 47 -0.0614 -0.1191 -0.0731 0.0455 48 0.0351 0.0306 -0.0859 0.0186 49 0.1092 -0.0258 -0.0804 0.0370 50 0.0437 -0.1458 0.0147 0.0453 51 0.0514 -0.0501 0.1155 0.0358 52 -0.0569 0.0384 -0.0861 0.0233 53 0.0192 -0.0515 -0.0157 0.0063 54 0.0647 0.0980 0.0348 0.0287 55 0.0413 -0.0006 0.0639 0.0111 56 0.0769 0.0225 0.0443 0.0160 57 -0.1393 -0.0050 -0.1525 0.0811 58 -0.0744 0.0113 -0.1050 0.0315 59 0.0710 0.0279 0.1255 0.0403 60 0.1429 -0.0337 -0.0194 0.0409 61 0.0650 0.0115 -0.0073 0.0082 62 -0.0020 -0.1388 -0.0361 0.0380 63 0.0570 0.0802 -0.0682 0.0263 64 0.0214 -0.0126 0.0392 0.0039 65 -0.0407 0.0311 0.0035 0.0048 66 0.0425 0.0787 0.0324 0.0165 67 0.0914 0.1442 -0.0014 0.0530 68 0.1817 -0.0408 -0.0277 0.0642 69 0.0487 -0.0077 0.0037 0.0044 70 -0.0665 0.1879 0.0239 0.0724 71 0.1384 -0.0080 -0.0079 0.0346 72 0.0816 0.0337 -0.0434 0.0173 73 -0.0354 -0.0340 -0.0141 0.0047 74 0.0308 0.0147 0.0048 0.0021 75 -0.1317 -0.0280 0.0474 0.0361 76 0.0159 0.0565 -0.0147 0.0065 77 0.0839 -0.0114 0.0043 0.0127 78 0.1186 0.0053 0.0261 0.0259 79 -0.0668 -0.0213 0.0132 0.0089 80 0.0932 -0.0461 -0.0043 0.0189 81 0.0406 0.0119 0.0082 0.0032 82 0.0225 0.0039 0.0102 0.0011 83 0.1767 0.0228 0.0022 0.0551 84 0.0640 0.0367 0.0162 0.0099 85 -0.0361 -0.0051 -0.0122 0.0026 86 -0.1505 0.0077 -0.0146 0.0395 87 0.0286 0.0726 -0.0287 0.0119 88 -0.0291 0.0410 0.0251 0.0054 89 -0.0704 0.0289 0.0496 0.0141 90 -0.0059 0.0153 -0.0236 0.0014 91 0.0371 -0.0679 -0.0523 0.0148 92 0.1805 -0.0103 0.0060 0.0556 93 -0.2053 0.1391 -0.0410 0.1071 94 -0.0541 0.1249 -0.0260 0.0324 95 -0.0875 -0.0793 0.0334 0.0254 96 -0.0417 -0.0905 0.0135 0.0170 97 0.1760 0.0751 -0.0136 0.0619 98 0.1258 -0.1038 0.0130 0.0449 99 0.0537 0.0042 0.0245 0.0058 100 -0.0096 0.0247 0.0257 0.0023 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.8997 -2.2191 0.0335 2 2.2341 -0.8823 -0.0070 3 -0.0950 -0.0317 -2.3034 4 0.0010 -0.0320 -0.0254 5 0.1682 -0.0793 -3.5960 6 -0.1348 -0.1474 -0.1298 7 0.1404 -0.1143 0.0929 8 0.0321 -0.0795 0.0013 9 -0.3026 -0.0242 -0.8943 10 0.0259 -0.2343 -0.0012 11 -0.0955 -0.1715 -0.0374 12 -0.0142 -0.0044 0.6860 13 -0.1433 0.1539 0.1790 14 0.1248 0.1742 0.0334 15 -0.1655 0.0338 -0.9370 16 0.4117 -0.0687 -0.2042 17 0.7426 0.1214 -0.3501 18 0.2494 0.3385 -0.2447 19 -0.5365 0.3838 0.3868 20 -0.1048 -0.5200 0.1146 21 0.6308 -0.2343 -0.0763 22 -0.1306 -0.2116 0.1132 23 0.0269 -0.5435 0.1694 24 0.5798 0.4409 -0.0183 25 -0.2380 -0.2079 0.0130 26 0.8257 -0.0821 0.0073 27 0.2734 -0.0346 -0.0700 28 -0.2174 -0.1846 0.4734 29 0.0552 -0.0136 0.4806 30 -0.1175 0.2508 0.1496 31 -0.0530 0.3065 0.4229 32 1.0911 0.1384 -0.5626 33 -0.2407 0.3093 0.9602 34 -0.3057 0.1922 0.5306 35 -0.0839 0.0100 0.0634 36 0.0841 0.9707 0.3217 37 0.1663 -0.3650 -0.1708 38 -0.0487 0.2319 0.1539 39 0.1095 0.7364 -0.3008 40 -0.1397 0.4380 -0.0459 41 -0.0427 -0.1381 0.0646 42 0.5725 -0.1491 -0.8908 43 -0.3002 0.0123 0.3306 44 -0.1673 -0.9665 0.1798 45 -0.5459 -0.0544 1.4556 46 -0.1699 0.2845 0.8173 47 0.5205 -0.3903 -0.4039 48 0.2327 0.2340 -0.6416 49 0.2456 0.4759 0.0626 50 0.8927 -0.0258 0.0662 51 0.1605 0.6724 0.0570 52 0.0967 -0.4194 -0.2568 53 0.0853 -0.2515 -0.1413 54 -0.4925 0.1871 0.0853 55 -0.3011 0.1240 -0.9982 56 -0.2799 0.5705 -0.1693 57 -0.1264 -0.5979 -0.0546 58 0.0265 -1.1391 0.0158 59 -0.2641 -0.0520 -0.0300 60 0.3970 1.0793 -0.1517 61 -0.4531 0.3389 0.0728 62 0.4754 -0.1012 -0.2447 63 -0.3132 0.5596 -0.2622 64 0.0125 -0.4048 0.0346 65 -0.1885 -0.5828 -0.3154 66 -0.6067 0.0663 0.2025 67 -0.8263 0.4919 0.4962 68 1.2422 0.6518 0.0032 69 -0.5096 0.0647 -0.0953 70 -0.7657 -0.3398 0.8565 71 -0.7001 0.3764 -0.5033 72 0.2094 0.1889 0.5716 73 -0.0141 -0.0064 -0.4475 74 0.2980 -0.1051 0.1901 75 0.2195 -0.1604 0.0983 76 -1.2238 0.3258 -0.0678 77 -0.4282 0.2112 -0.5231 78 -0.3227 -0.1663 0.0251 79 -0.0448 0.1031 -0.0718 80 -0.0524 0.2057 0.4009 81 0.3433 0.5718 -0.1520 82 -0.1940 0.0215 0.6925 83 -0.5701 1.0354 0.1351 84 -0.1551 -0.1505 -0.1582 85 -0.3026 -0.1095 0.4486 86 -0.2403 -1.0569 -0.0582 87 -0.5963 -0.1013 0.1858 88 0.1847 0.3023 -0.0704 89 -0.4290 -1.0466 -0.1622 90 -0.5557 0.5120 0.5333 91 -0.2332 0.2067 0.1425 92 -0.2122 -0.1068 0.0793 93 -0.5772 -0.4241 0.3355 94 -0.5281 -0.1578 -0.2671 95 -0.0462 -0.6279 -0.0467 96 1.2675 -0.3878 0.1921 97 -0.2064 0.7746 -0.2880 98 0.5024 0.4390 0.1639 99 0.1539 -0.0466 -0.0093 100 0.1053 0.1129 0.1652 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0177 -0.0184 -0.0002 -4.2951 2 -0.0171 0.0165 0.0000 -2.4356 3 0.0000 -0.0005 0.0014 2.6247 4 0.0000 0.0000 -0.0001 -0.1422 5 0.0001 0.0011 -0.0224 -34.2498 6 -0.0011 0.0025 0.0008 3.2271 7 0.0012 -0.0019 -0.0006 -1.9390 8 -0.0051 -0.0001 0.0000 -6.3654 9 0.0012 -0.0036 0.0035 1.1514 10 -0.0002 0.0037 0.0000 3.4935 11 0.0030 0.0015 -0.0002 4.2358 12 0.0002 0.0000 -0.0026 -2.3282 13 0.0011 -0.0002 -0.0043 -3.1629 14 -0.0022 -0.0007 -0.0003 -2.8358 15 -0.0002 -0.0022 0.0105 7.1767 16 0.0018 0.0022 0.0020 5.2185 17 -0.0089 -0.0029 -0.0083 -17.4263 18 -0.0017 -0.0111 0.0050 -6.6433 19 0.0117 0.0134 -0.0104 12.5734 20 0.0004 0.0012 -0.0015 0.1330 21 0.0090 0.0088 -0.0009 14.0612 22 -0.0013 -0.0123 -0.0006 -11.7495 23 -0.0021 -0.0186 0.0010 -16.0438 24 0.0074 0.0068 0.0000 11.5524 25 0.0073 -0.0016 0.0000 4.5171 26 -0.0013 -0.0008 -0.0007 -2.1827 27 0.0061 0.0008 0.0017 6.7660 28 -0.0054 -0.0122 -0.0058 -18.1389 29 -0.0003 -0.0003 0.0048 3.2381 30 0.0012 0.0011 0.0000 1.7245 31 -0.0012 -0.0076 -0.0082 -12.9442 32 -0.0067 -0.0047 0.0057 -4.3413 33 -0.0145 0.0078 0.0337 20.3744 34 0.0417 0.0055 -0.0166 23.0613 35 -0.0040 0.0002 -0.0017 -4.1803 36 0.0070 0.0247 -0.0110 15.2071 37 -0.0078 -0.0106 -0.0067 -18.3639 38 0.0001 0.0015 0.0034 3.7008 39 -0.0017 -0.0263 -0.0161 -32.0810 40 -0.0101 0.0115 -0.0003 0.7976 41 0.0041 0.0013 0.0021 5.3235 42 0.0169 0.0258 -0.0240 13.2944 43 -0.0064 0.0004 -0.0317 -26.6655 44 0.0102 -0.0421 -0.0013 -23.1981 45 -0.0148 -0.0005 0.1431 88.9934 46 0.0032 -0.0004 -0.1307 -88.4543 47 -0.0319 0.0465 0.0295 30.4015 48 0.0082 0.0072 0.0551 48.5288 49 0.0268 -0.0123 -0.0050 6.5384 50 0.0390 0.0038 0.0010 29.9670 51 0.0082 -0.0337 0.0066 -12.9079 52 -0.0055 -0.0161 0.0221 0.3428 53 0.0016 0.0130 0.0022 11.4294 54 -0.0318 0.0183 0.0030 -7.1385 55 -0.0124 -0.0001 -0.0638 -51.4839 56 -0.0215 0.0128 -0.0075 -10.9053 57 0.0176 0.0030 0.0083 19.4251 58 -0.0020 -0.0129 -0.0017 -11.0592 59 -0.0187 -0.0015 -0.0038 -15.8546 60 0.0567 -0.0364 0.0029 15.3480 61 -0.0294 0.0039 -0.0005 -17.0790 62 -0.0010 0.0141 0.0088 14.3110 63 -0.0179 0.0449 0.0179 29.1877 64 0.0003 0.0051 0.0014 4.3572 65 0.0077 -0.0181 -0.0011 -7.4586 66 -0.0258 0.0052 0.0066 -9.0456 67 -0.0755 0.0709 -0.0007 -3.4310 68 0.2257 -0.0266 -0.0001 127.5212 69 -0.0248 -0.0005 -0.0004 -16.4007 70 0.0509 -0.0638 0.0205 4.8191 71 -0.0969 -0.0030 0.0040 -60.8474 72 0.0171 0.0064 -0.0248 -0.8422 73 0.0005 0.0002 0.0063 4.4348 74 0.0092 -0.0015 0.0009 5.3790 75 -0.0289 0.0045 0.0047 -12.3601 76 -0.0195 0.0184 0.0010 -0.0209 77 -0.0359 -0.0024 -0.0023 -25.2892 78 -0.0383 -0.0009 0.0007 -23.9121 79 0.0030 -0.0022 -0.0010 -0.0955 80 -0.0049 -0.0095 -0.0017 -9.9232 81 0.0139 0.0068 -0.0012 12.0251 82 -0.0044 0.0001 0.0070 1.6990 83 -0.1007 0.0236 0.0003 -47.1165 84 -0.0099 -0.0055 -0.0026 -11.0412 85 0.0109 0.0006 -0.0055 3.6594 86 0.0362 -0.0081 0.0008 17.6034 87 -0.0170 -0.0074 -0.0053 -18.0230 88 -0.0054 0.0124 -0.0018 3.1863 89 0.0302 -0.0302 -0.0080 -4.8595 90 0.0033 0.0078 -0.0126 -0.8955 91 -0.0087 -0.0140 -0.0075 -18.1199 92 -0.0383 0.0011 0.0005 -22.0578 93 0.1185 -0.0590 -0.0138 27.3905 94 0.0286 -0.0197 0.0070 9.4433 95 0.0040 0.0498 -0.0016 31.1675 96 -0.0529 0.0351 0.0026 -9.0276 97 -0.0363 0.0582 0.0039 15.3012 98 0.0632 -0.0456 0.0021 11.7127 99 0.0083 -0.0002 -0.0002 4.6255 100 -0.0010 0.0028 0.0043 3.5412 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0130 0.0130 0.0000 0.0166 2 0.0030 -0.0126 0.0000 2.2469 3 0.0003 0.0000 -0.0023 0.4636 4 0.0000 -0.0001 -0.0011 0.2775 5 0.0062 -0.1091 0.1315 -6.7460 6 -0.0162 -0.0153 0.0003 7.3488 7 0.0179 0.0079 0.0000 -6.0763 8 0.0897 0.0035 0.0001 -21.9980 9 -0.0043 0.0462 -0.0597 4.1944 10 0.0044 -0.0321 0.0000 6.5275 11 -0.0286 -0.0176 -0.0022 11.4163 12 -0.0014 0.0000 0.0229 -5.0976 13 -0.0185 -0.0563 0.0521 5.3501 14 0.0196 0.0124 0.0160 -11.3030 15 -0.0028 0.0016 -0.1562 37.1237 16 -0.0076 -0.0049 -0.0175 7.0567 17 0.1480 0.1247 0.0978 -87.3554 18 0.0596 -0.0901 -0.0792 25.8492 19 -0.1963 -0.0282 0.1361 20.8143 20 -0.0239 -0.0476 0.0196 12.2542 21 -0.0230 -0.0897 0.0073 24.8338 22 0.0093 0.1283 0.0021 -32.9308 23 0.0183 0.1648 0.0415 -52.9296 24 -0.0965 -0.1217 0.0026 50.8226 25 -0.0972 0.0383 0.0026 13.2822 26 0.0693 -0.0132 0.0055 -14.5242 27 -0.0335 -0.0042 -0.0156 12.5749 28 0.0345 0.1282 0.0330 -46.1373 29 -0.0001 0.0046 -0.0347 7.1056 30 -0.0085 -0.0132 0.0153 1.5001 31 0.0124 0.0192 0.0533 -20.0214 32 0.0212 0.0634 -0.0468 -8.9325 33 0.0674 -0.0467 -0.2977 65.2873 34 -0.1861 -0.0294 0.1823 7.8104 35 0.0250 -0.0013 0.0086 -7.6330 36 -0.0299 -0.1040 0.0860 11.3024 37 0.0375 0.0639 0.0451 -34.5479 38 -0.0012 -0.0214 -0.0163 9.1651 39 0.0203 0.0862 0.0717 -42.0092 40 0.0575 -0.0349 0.0024 -5.8948 41 -0.0232 -0.0145 -0.0099 11.2350 42 -0.1077 -0.1269 0.1589 17.8284 43 0.0504 -0.0011 0.1143 -38.5623 44 -0.0428 0.2041 0.0118 -40.8178 45 0.0962 0.0031 -0.7299 148.6510 46 -0.0237 0.0360 0.7600 -182.0521 47 0.1740 -0.3050 -0.1696 70.8445 48 -0.0605 -0.0208 -0.2649 81.5902 49 -0.1535 0.1229 0.0240 1.5364 50 -0.1818 -0.0219 -0.0056 49.3230 51 -0.0355 0.1548 -0.0293 -21.2305 52 0.0296 0.0715 -0.1357 8.1590 53 -0.0113 -0.0656 -0.0114 20.8025 54 0.1432 -0.1057 -0.0126 -5.8746 55 0.0533 0.0142 0.2623 -77.7340 56 0.0830 -0.0665 0.0228 -9.2717 57 -0.0731 -0.0944 -0.0334 47.3579 58 0.0090 -0.0248 0.0071 2.0650 59 0.0887 0.0103 0.0167 -27.2845 60 -0.2295 0.1912 -0.0134 12.1902 61 0.1005 -0.0345 -0.0032 -14.8051 62 -0.0010 -0.0597 -0.0496 25.9848 63 0.0691 -0.0858 -0.0989 27.2597 64 -0.0012 -0.0170 -0.0028 4.9645 65 -0.0384 0.0180 -0.0369 13.5074 66 0.1367 -0.0182 -0.0325 -20.2730 67 0.3044 -0.1279 0.1029 -65.8542 68 -0.8853 0.2324 0.0013 153.5836 69 0.0965 0.0106 -0.0032 -24.4751 70 -0.1978 0.2291 -0.2263 45.9578 71 0.3996 -0.0472 0.0040 -84.0174 72 -0.0538 -0.0097 0.1803 -27.5417 73 -0.0030 -0.0016 -0.0923 22.8268 74 -0.0650 -0.0038 0.0373 7.4246 75 0.0944 -0.0015 -0.0316 -14.4406 76 0.0535 -0.1529 -0.0043 24.4208 77 0.1246 0.0234 -0.0045 -33.8215 78 0.1232 0.0162 -0.0027 -32.2020 79 -0.0097 0.0241 -0.0089 -1.3078 80 0.0151 0.0075 0.0071 -7.0020 81 -0.0466 -0.1077 0.0018 35.9510 82 0.0121 0.0012 -0.0547 9.7625 83 0.3421 -0.2141 -0.0038 -29.2843 84 0.0286 0.0174 0.0169 -14.8324 85 -0.0138 0.0070 0.0090 -0.5377 86 -0.1157 0.0667 -0.0062 12.9869 87 0.0694 0.0409 0.0166 -29.9121 88 0.0254 0.0007 0.0076 -7.9312 89 -0.0821 0.2076 0.0265 -35.8473 90 -0.0213 -0.0944 0.0555 14.2188 91 0.0435 0.0189 0.0342 -22.7656 92 0.1362 0.0193 -0.0028 -35.9832 93 -0.3241 0.2696 0.0578 -0.7853 94 -0.0885 0.0838 -0.0134 4.2438 95 -0.0158 -0.1022 0.0002 27.7506 96 0.0716 -0.2376 -0.0194 43.7266 97 0.1244 -0.2385 0.0045 25.8424 98 -0.2365 0.2677 -0.0094 -5.1317 99 -0.0292 -0.0010 0.0007 6.9369 100 0.0082 -0.0042 -0.0091 1.1927 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0003 0.0000 0.0000 0.0002 2 0.0000 -0.0003 0.0000 0.0002 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0001 -0.0001 5 0.0000 -0.0183 -0.0002 0.0124 6 0.0010 -0.0017 0.0000 0.0005 7 0.0011 -0.0012 0.0000 0.0000 8 -0.4469 -0.0001 -0.0006 0.2984 9 -0.0001 -0.2801 -0.0003 0.1870 10 -0.0012 -0.0021 -0.0001 0.0023 11 -0.0093 -0.0009 0.0003 0.0066 12 -0.0013 -0.0001 -0.0001 0.0010 13 -0.0010 0.0006 -0.0071 0.0050 14 -0.0028 -0.0003 -0.0039 0.0046 15 0.0000 -0.0031 -0.0019 0.0033 16 -0.0001 -0.0023 -0.0008 0.0021 17 -0.0024 -0.0243 -0.0066 0.0222 18 -0.0017 0.0087 -0.0066 -0.0003 19 -0.0080 -0.0026 -0.0095 0.0133 20 -0.0009 -0.0002 -0.0022 0.0022 21 -0.0005 -0.0144 -0.0012 0.0107 22 -0.0007 -0.0352 -0.0001 0.0240 23 -0.0520 -0.0103 0.0015 0.0406 24 -0.0021 -0.0043 0.0000 0.0042 25 -0.0125 -0.0014 -0.0002 0.0095 26 -0.0001 0.0016 -0.0692 0.0452 27 -0.0027 -0.0027 -0.0053 0.0071 28 -0.0039 -0.0461 -0.0009 0.0339 29 0.0000 -0.0077 -0.0007 0.0056 30 -0.0007 -0.0002 0.0000 0.0007 31 -0.0052 -0.0016 -0.0024 0.0062 32 -0.0001 -0.0156 -0.0008 0.0110 33 -0.0168 -0.0038 -0.0109 0.0210 34 -0.0831 -0.0043 -0.0107 0.0655 35 -0.0143 -0.0020 -0.0037 0.0133 36 -0.0296 -0.0027 -0.0091 0.0276 37 -0.0106 -0.0051 -0.0104 0.0174 38 -0.0001 -0.0006 -0.0023 0.0020 39 -0.0028 -0.0042 -0.0128 0.0132 40 -0.0298 -0.0021 -0.0004 0.0215 41 -0.0525 -0.0010 -0.0049 0.0389 42 -0.0056 -0.1472 -0.0048 0.1051 43 -0.0036 -0.0031 -0.0331 0.0265 44 -0.0157 -0.0092 -0.0005 0.0169 45 -0.0048 -0.0005 -0.0493 0.0364 46 -0.0026 -0.0002 -0.1487 0.1010 47 -0.0205 -0.0930 -0.0307 0.0962 48 -0.0091 -0.0027 -0.0355 0.0315 49 -0.0682 -0.0067 -0.0309 0.0705 50 -0.0089 -0.1234 -0.0013 0.0890 51 -0.0114 -0.0115 -0.0594 0.0548 52 -0.0174 -0.0065 -0.0455 0.0463 53 -0.0025 -0.0134 -0.0013 0.0115 54 -0.0188 -0.0554 -0.0052 0.0529 55 -0.0073 -0.0001 -0.0168 0.0161 56 -0.0228 -0.0026 -0.0060 0.0209 57 -0.0805 -0.0008 -0.0934 0.1165 58 -0.0252 0.0002 -0.0471 0.0481 59 -0.0238 -0.0056 -0.0697 0.0661 60 -0.0826 -0.0060 -0.0017 0.0602 61 -0.0144 -0.0012 0.0003 0.0102 62 0.0000 -0.0818 -0.0073 0.0594 63 -0.0126 -0.0123 -0.0257 0.0337 64 -0.0020 -0.0005 -0.0032 0.0039 65 -0.0083 -0.0010 0.0004 0.0059 66 -0.0096 -0.0216 -0.0052 0.0243 67 -0.0337 -0.0375 -0.0003 0.0476 68 -0.1295 -0.0146 -0.0109 0.1033 69 -0.0092 -0.0013 0.0001 0.0069 70 -0.0172 -0.1267 -0.0063 0.1001 71 -0.0790 0.0010 0.0001 0.0520 72 -0.0210 -0.0017 -0.0137 0.0243 73 -0.0074 -0.0082 -0.0029 0.0124 74 -0.0067 0.0005 0.0009 0.0035 75 -0.0566 -0.0003 -0.0153 0.0481 76 -0.0007 -0.0265 -0.0009 0.0188 77 -0.0244 -0.0013 0.0000 0.0171 78 -0.0453 -0.0005 -0.0028 0.0324 79 -0.0145 -0.0050 0.0016 0.0119 80 -0.0269 -0.0017 -0.0001 0.0191 81 -0.0055 -0.0022 -0.0001 0.0052 82 -0.0014 0.0002 -0.0008 0.0013 83 -0.1060 -0.0047 -0.0001 0.0739 84 -0.0118 -0.0042 -0.0017 0.0118 85 -0.0016 0.0003 -0.0002 0.0010 86 -0.0724 -0.0005 -0.0015 0.0496 87 -0.0033 -0.0293 -0.0026 0.0235 88 -0.0040 0.0001 -0.0027 0.0044 89 -0.0135 -0.0057 -0.0081 0.0182 90 -0.0002 -0.0028 -0.0025 0.0037 91 -0.0069 -0.0062 -0.0125 0.0171 92 -0.1158 0.0019 -0.0002 0.0761 93 -0.1152 -0.0884 -0.0071 0.1405 94 -0.0091 -0.0664 -0.0013 0.0512 95 -0.0298 -0.0129 -0.0001 0.0286 96 -0.0024 -0.0555 -0.0014 0.0395 97 -0.1061 -0.0231 0.0002 0.0860 98 -0.0592 -0.0633 -0.0007 0.0822 99 -0.0102 0.0001 -0.0019 0.0080 100 -0.0007 -0.0009 -0.0014 0.0021 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.4483 eV 856.05 nm f=0.0000 64 ->119 0.38813 64 ->121 0.20767 64 ->122 -0.30703 65 ->121 -0.11381 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1393.68809879 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 1.4796 eV 837.95 nm f=0.0000 58 ->119 -0.11491 64 ->121 -0.12939 65 ->119 0.40785 65 ->120 0.12040 65 ->121 -0.10907 65 ->122 -0.33820 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.3181 eV 534.85 nm f=0.0000 61 ->121 -0.23318 63 ->121 -0.12709 66 ->118 0.13303 66 ->121 -0.44297 68 ->121 -0.25133 70 ->121 -0.15474 93 ->121 0.10675 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 3.5213 eV 352.10 nm f=0.0002 61 ->119 -0.18042 61 ->122 0.14592 66 ->119 -0.34565 66 ->122 0.27854 68 ->119 -0.19680 68 ->122 0.15850 70 ->119 -0.12101 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 3.9753 eV 311.88 nm f=0.1849 109 ->118 0.11988 111 ->114 0.22257 111 ->115 -0.10563 112 ->113 0.62922 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.2030 eV 294.99 nm f=0.0026 64 ->118 -0.12874 64 ->119 -0.17538 64 ->120 -0.10537 64 ->121 0.46331 64 ->122 0.16498 65 ->121 -0.13156 83 ->121 -0.10555 111 ->121 0.11992 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.2252 eV 293.44 nm f=0.0022 58 ->121 0.14827 64 ->121 -0.14149 65 ->118 0.16096 65 ->119 -0.12354 65 ->121 -0.49867 111 ->121 0.12302 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3211 eV 233.01 nm f=1.0164 109 ->114 -0.13702 111 ->113 0.46484 111 ->118 -0.16886 112 ->114 0.39790 112 ->115 -0.15292 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0218 eV 205.89 nm f=0.5371 109 ->113 -0.34988 111 ->114 0.38896 111 ->115 -0.16458 112 ->113 -0.13180 112 ->118 -0.34447 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.3495 eV 195.27 nm f=0.0074 111 ->113 0.47502 111 ->118 0.15695 112 ->114 -0.43084 112 ->115 0.15664 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 6.5446 eV 189.45 nm f=0.0166 112 ->114 -0.18414 112 ->115 -0.49813 112 ->119 0.39080 112 ->122 -0.13207 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 6.8376 eV 181.33 nm f=0.0017 112 ->118 -0.27490 112 ->121 0.59714 Excited state symmetry could not be determined. Excited State 13: Singlet-?Sym 7.0865 eV 174.96 nm f=0.0409 110 ->113 0.63400 110 ->120 -0.15860 Excited state symmetry could not be determined. Excited State 14: Singlet-?Sym 7.1306 eV 173.88 nm f=0.0454 112 ->114 0.16101 112 ->115 0.28340 112 ->116 -0.14872 112 ->117 0.19793 112 ->119 0.30986 112 ->120 0.17185 112 ->122 -0.38278 Excited state symmetry could not be determined. Excited State 15: Singlet-?Sym 7.2402 eV 171.24 nm f=0.0054 109 ->113 0.46305 110 ->120 -0.13574 111 ->114 0.10901 111 ->115 -0.26919 111 ->119 0.11152 112 ->113 -0.15407 112 ->116 -0.15987 112 ->118 -0.18172 Excited state symmetry could not be determined. Excited State 16: Singlet-?Sym 7.3045 eV 169.74 nm f=0.0023 109 ->113 0.18760 110 ->120 -0.11649 111 ->114 0.25118 111 ->115 0.35538 111 ->119 -0.25384 112 ->116 0.32299 112 ->117 0.10624 Excited state symmetry could not be determined. Excited State 17: Singlet-?Sym 7.3733 eV 168.15 nm f=0.2119 109 ->113 0.18844 110 ->113 0.17469 110 ->114 -0.19520 110 ->116 0.17111 110 ->117 -0.17690 110 ->118 0.12436 110 ->120 0.45977 110 ->122 0.10105 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 7.5020 eV 165.27 nm f=0.0428 105 ->113 -0.25380 105 ->114 0.23959 105 ->115 -0.11125 105 ->118 0.15109 107 ->113 -0.18651 107 ->114 0.12080 108 ->113 0.16038 108 ->114 -0.13480 109 ->114 0.12369 110 ->113 -0.21422 110 ->120 -0.11329 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 7.5195 eV 164.88 nm f=0.0485 104 ->113 0.27890 104 ->114 0.22084 104 ->115 -0.11218 104 ->118 -0.13154 107 ->113 0.24481 107 ->114 0.15506 108 ->113 0.11323 109 ->113 -0.14398 109 ->114 0.16906 111 ->114 -0.12794 111 ->118 0.10822 Excited state symmetry could not be determined. Excited State 20: Singlet-?Sym 7.6735 eV 161.57 nm f=0.0168 90 ->113 -0.10849 100 ->113 -0.14214 103 ->113 0.40612 103 ->118 0.10914 111 ->118 0.22910 111 ->121 -0.13739 112 ->115 -0.12988 112 ->116 -0.13621 Excited state symmetry could not be determined. Excited State 21: Singlet-?Sym 7.6874 eV 161.28 nm f=0.0296 103 ->113 0.10263 111 ->114 -0.25787 111 ->119 0.14738 111 ->122 -0.15025 112 ->113 0.11533 112 ->115 0.11651 112 ->116 0.34882 112 ->118 -0.31790 112 ->121 -0.15783 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 7.7611 eV 159.75 nm f=0.0709 103 ->113 0.24082 111 ->114 0.12919 111 ->115 -0.18858 111 ->119 0.11514 112 ->115 0.14561 112 ->116 0.26472 112 ->117 -0.17649 112 ->118 0.26076 112 ->119 0.14306 112 ->121 0.17828 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 7.8242 eV 158.46 nm f=0.1180 65 ->121 -0.10292 103 ->113 -0.24915 111 ->115 -0.11566 111 ->118 0.30893 111 ->121 -0.34532 111 ->122 -0.10017 112 ->114 0.11079 112 ->116 0.15839 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 7.8990 eV 156.96 nm f=0.0240 111 ->116 -0.17271 111 ->119 0.14507 111 ->120 0.10306 111 ->122 -0.20271 112 ->117 0.51242 112 ->118 0.12218 Excited state symmetry could not be determined. Excited State 25: Singlet-?Sym 8.0088 eV 154.81 nm f=0.0474 101 ->113 -0.10192 104 ->113 -0.10240 109 ->114 0.23123 109 ->115 -0.12993 110 ->123 -0.14136 111 ->120 -0.10522 111 ->121 0.41790 Excited state symmetry could not be determined. Excited State 26: Singlet-?Sym 8.0450 eV 154.11 nm f=0.1217 106 ->120 0.13804 107 ->120 0.21006 110 ->114 -0.20512 110 ->123 0.49262 111 ->121 0.11206 Excited state symmetry could not be determined. Excited State 27: Singlet-?Sym 8.0656 eV 153.72 nm f=0.0157 111 ->114 0.12704 111 ->115 0.23386 111 ->116 0.21427 111 ->117 0.27534 111 ->119 0.26575 111 ->121 -0.11686 111 ->122 -0.23289 112 ->115 -0.15265 112 ->119 -0.17291 112 ->122 -0.13611 Excited state symmetry could not be determined. Excited State 28: Singlet-?Sym 8.2858 eV 149.64 nm f=0.1040 106 ->113 0.18723 108 ->114 -0.16651 111 ->114 -0.14726 111 ->115 -0.12871 111 ->116 0.34105 111 ->119 -0.14657 112 ->117 0.17512 112 ->120 -0.14486 112 ->122 -0.12575 Excited state symmetry could not be determined. Excited State 29: Singlet-?Sym 8.3300 eV 148.84 nm f=0.0246 91 ->113 -0.14797 94 ->113 -0.16487 102 ->113 0.13556 103 ->114 -0.10841 105 ->113 0.12825 106 ->113 0.18805 108 ->114 -0.15226 110 ->114 -0.13560 111 ->115 0.20458 111 ->116 -0.18781 111 ->119 0.13988 112 ->117 -0.12581 112 ->118 -0.10880 Excited state symmetry could not be determined. Excited State 30: Singlet-?Sym 8.3737 eV 148.06 nm f=0.0038 110 ->119 0.12134 111 ->117 0.10097 111 ->119 -0.10420 111 ->121 -0.11160 112 ->119 -0.18139 112 ->120 0.51707 Excited state symmetry could not be determined. Excited State 31: Singlet-?Sym 8.4044 eV 147.52 nm f=0.0154 110 ->114 -0.21044 110 ->115 0.21805 110 ->119 0.51614 110 ->120 -0.10575 112 ->120 -0.12102 Excited state symmetry could not be determined. Excited State 32: Singlet-?Sym 8.4404 eV 146.89 nm f=0.0449 91 ->113 -0.11422 94 ->113 -0.15789 101 ->114 -0.10569 104 ->114 -0.13869 105 ->114 0.14908 105 ->118 0.10591 106 ->118 0.10852 107 ->113 0.26413 108 ->114 0.10921 110 ->114 0.26389 110 ->119 0.10202 111 ->115 -0.12278 Excited state symmetry could not be determined. Excited State 33: Singlet-?Sym 8.4989 eV 145.88 nm f=0.0411 106 ->113 0.10797 107 ->113 -0.13845 108 ->113 -0.15195 110 ->114 0.37274 110 ->115 0.17070 110 ->116 0.13588 110 ->117 -0.13633 110 ->119 0.16655 110 ->122 0.23099 Excited state symmetry could not be determined. Excited State 34: Singlet-?Sym 8.5140 eV 145.62 nm f=0.1068 106 ->114 -0.19467 108 ->113 0.40930 108 ->114 -0.10974 108 ->118 -0.15713 109 ->114 -0.11158 110 ->114 0.19038 111 ->118 -0.13622 Excited state symmetry could not be determined. Excited State 35: Singlet-?Sym 8.5806 eV 144.49 nm f=0.0260 107 ->119 -0.11893 109 ->114 0.10111 110 ->114 0.18907 110 ->115 -0.40639 110 ->119 0.22009 110 ->120 0.14630 110 ->122 -0.25532 Excited state symmetry could not be determined. Excited State 36: Singlet-?Sym 8.7419 eV 141.83 nm f=0.0449 93 ->113 0.10590 96 ->113 0.16620 98 ->113 -0.15551 103 ->113 0.12270 103 ->114 0.13181 103 ->118 -0.15378 108 ->113 -0.16367 109 ->114 0.31210 111 ->118 -0.17088 Excited state symmetry could not be determined. Excited State 37: Singlet-?Sym 8.7768 eV 141.26 nm f=0.0325 93 ->113 0.15572 97 ->113 0.13296 99 ->113 0.10753 103 ->114 0.21570 109 ->114 -0.16968 111 ->116 0.18290 111 ->117 -0.26843 111 ->118 0.11338 112 ->120 0.13928 Excited state symmetry could not be determined. Excited State 38: Singlet-?Sym 8.7886 eV 141.07 nm f=0.0044 93 ->113 0.14794 96 ->113 0.11815 103 ->114 0.18396 109 ->114 -0.17149 111 ->116 -0.23100 111 ->117 0.30704 111 ->118 0.13596 Excited state symmetry could not be determined. Excited State 39: Singlet-?Sym 8.8100 eV 140.73 nm f=0.0226 90 ->113 0.10393 93 ->114 0.10460 96 ->113 0.11035 97 ->113 -0.10321 98 ->113 -0.11223 103 ->113 0.10212 103 ->114 -0.11451 103 ->118 -0.13919 109 ->114 -0.14720 109 ->119 0.12330 111 ->116 0.12034 111 ->117 -0.22683 112 ->120 0.12911 Excited state symmetry could not be determined. Excited State 40: Singlet-?Sym 8.8709 eV 139.76 nm f=0.0389 104 ->119 -0.15897 104 ->122 0.11564 105 ->119 0.16201 105 ->122 -0.11236 109 ->114 -0.10646 109 ->115 0.14531 109 ->119 -0.10232 111 ->117 0.10881 111 ->118 0.21006 112 ->124 -0.10125 Excited state symmetry could not be determined. Excited State 41: Singlet-?Sym 8.9881 eV 137.94 nm f=0.0728 105 ->119 0.12244 109 ->115 -0.35323 109 ->119 0.19015 109 ->122 -0.10212 110 ->115 -0.16203 110 ->119 0.17370 111 ->118 -0.10274 112 ->119 0.11228 112 ->122 0.15000 112 ->124 0.15849 Excited state symmetry could not be determined. Excited State 42: Singlet-?Sym 9.0288 eV 137.32 nm f=0.1751 107 ->113 -0.12479 107 ->121 -0.23012 109 ->118 0.21452 109 ->121 -0.33707 110 ->118 -0.16280 110 ->121 0.24674 Excited state symmetry could not be determined. Excited State 43: Singlet-?Sym 9.0674 eV 136.74 nm f=0.0347 109 ->116 0.17548 111 ->116 0.21827 111 ->117 0.13221 112 ->117 0.12364 112 ->119 0.21009 112 ->120 0.10504 112 ->122 0.40538 Excited state symmetry could not be determined. Excited State 44: Singlet-?Sym 9.1803 eV 135.05 nm f=0.0257 110 ->115 0.15148 110 ->116 0.40538 110 ->117 0.44470 110 ->119 -0.10588 Excited state symmetry could not be determined. Excited State 45: Singlet-?Sym 9.2191 eV 134.49 nm f=0.0645 97 ->113 -0.12235 107 ->113 0.17982 107 ->119 0.10019 108 ->114 -0.19886 109 ->117 0.10443 109 ->118 -0.18426 110 ->118 -0.11471 110 ->121 0.15373 111 ->119 0.13585 111 ->122 0.10094 112 ->124 -0.16834 Excited state symmetry could not be determined. Excited State 46: Singlet-?Sym 9.2733 eV 133.70 nm f=0.2045 107 ->113 0.15839 107 ->120 -0.11860 108 ->114 -0.11497 109 ->114 -0.14658 109 ->121 -0.15461 111 ->118 0.10323 111 ->120 0.17427 111 ->126 0.14175 111 ->127 0.14200 112 ->124 0.23339 112 ->125 0.11422 Excited state symmetry could not be determined. Excited State 47: Singlet-?Sym 9.2939 eV 133.40 nm f=0.2046 107 ->113 -0.10755 109 ->117 0.14625 109 ->121 0.10881 111 ->119 0.20327 111 ->120 -0.22420 111 ->122 0.20729 111 ->124 0.19654 111 ->125 0.12923 112 ->124 0.20856 112 ->126 0.11127 112 ->127 0.11591 Excited state symmetry could not be determined. Excited State 48: Singlet-?Sym 9.3140 eV 133.12 nm f=0.0561 84 ->113 0.10520 93 ->113 -0.21313 97 ->113 0.13107 98 ->113 -0.10943 98 ->114 -0.15518 99 ->113 0.10927 101 ->114 -0.10653 102 ->113 0.13871 111 ->120 -0.15707 112 ->124 -0.14138 112 ->125 0.14171 Excited state symmetry could not be determined. Excited State 49: Singlet-?Sym 9.3299 eV 132.89 nm f=0.1382 93 ->113 0.15807 98 ->114 0.10123 99 ->113 -0.10507 101 ->114 0.10243 102 ->113 -0.11979 109 ->115 -0.16643 109 ->125 0.13193 110 ->118 -0.11020 111 ->122 -0.11009 112 ->124 -0.22430 112 ->125 0.25205 Excited state symmetry could not be determined. Excited State 50: Singlet-?Sym 9.3727 eV 132.28 nm f=0.1757 109 ->118 -0.18218 111 ->119 -0.17023 111 ->122 -0.18653 111 ->124 0.21443 111 ->125 0.14347 112 ->126 0.21123 112 ->127 0.18539 Excited state symmetry could not be determined. Excited State 51: Singlet-?Sym 9.3799 eV 132.18 nm f=0.0841 82 ->113 -0.12359 85 ->114 0.11134 90 ->113 -0.10865 93 ->114 -0.15120 98 ->113 -0.19961 99 ->114 0.10644 101 ->113 -0.14381 101 ->118 0.10906 102 ->114 0.14313 109 ->118 -0.10869 109 ->121 0.13185 111 ->118 0.11349 111 ->120 0.14765 Excited state symmetry could not be determined. Excited State 52: Singlet-?Sym 9.4230 eV 131.58 nm f=0.0928 107 ->119 0.12244 109 ->115 0.22848 109 ->121 0.16987 110 ->115 -0.16297 110 ->116 0.12973 110 ->118 -0.33753 110 ->121 0.17408 111 ->117 0.11376 112 ->124 0.13800 Excited state symmetry could not be determined. Excited State 53: Singlet-?Sym 9.4335 eV 131.43 nm f=0.0213 107 ->119 0.12859 109 ->114 0.12395 109 ->119 0.11471 110 ->115 -0.11137 110 ->116 0.13220 110 ->118 0.19843 110 ->121 -0.16091 111 ->120 0.36005 112 ->123 -0.12144 112 ->125 0.24256 Excited state symmetry could not be determined. Excited State 54: Singlet-?Sym 9.4691 eV 130.94 nm f=0.0987 106 ->113 -0.15766 107 ->113 -0.12959 109 ->121 0.15812 110 ->115 0.14206 110 ->116 -0.23384 110 ->118 -0.12722 110 ->120 0.15140 110 ->121 0.14867 111 ->120 0.15667 111 ->122 0.16828 111 ->124 -0.10016 112 ->125 0.12256 Excited state symmetry could not be determined. Excited State 55: Singlet-?Sym 9.5107 eV 130.36 nm f=0.0264 102 ->113 -0.11448 106 ->113 0.23982 107 ->113 0.22104 109 ->118 0.20015 109 ->121 0.17251 110 ->118 -0.11409 111 ->120 0.17149 111 ->122 0.12857 111 ->124 0.10905 111 ->125 0.13215 Excited state symmetry could not be determined. Excited State 56: Singlet-?Sym 9.5205 eV 130.23 nm f=0.0279 105 ->113 -0.10277 106 ->113 0.11420 107 ->113 0.12064 107 ->114 -0.10481 109 ->116 -0.10584 110 ->115 0.12746 110 ->116 -0.18495 110 ->117 0.12410 110 ->120 0.11499 111 ->120 -0.19060 111 ->122 -0.12677 111 ->126 0.12881 112 ->124 0.13312 112 ->125 0.27213 Excited state symmetry could not be determined. Excited State 57: Singlet-?Sym 9.5522 eV 129.80 nm f=0.1718 96 ->113 -0.10942 98 ->113 -0.13616 107 ->114 0.10126 107 ->119 0.12209 108 ->113 -0.10850 109 ->115 0.17365 109 ->119 0.13046 109 ->122 -0.11534 110 ->115 0.13053 110 ->116 -0.21406 110 ->117 0.16629 110 ->120 0.15189 110 ->122 -0.10444 110 ->123 0.12225 112 ->125 -0.13866 Excited state symmetry could not be determined. Excited State 58: Singlet-?Sym 9.5996 eV 129.16 nm f=0.0745 90 ->113 -0.21067 95 ->113 0.15583 96 ->113 0.32191 96 ->118 0.10355 97 ->113 -0.17035 104 ->113 0.11083 105 ->113 -0.13249 Excited state symmetry could not be determined. Excited State 59: Singlet-?Sym 9.6923 eV 127.92 nm f=0.1095 91 ->113 0.10326 92 ->113 0.16474 95 ->113 0.16970 98 ->113 -0.20688 99 ->114 -0.11526 101 ->113 0.26091 106 ->114 -0.18813 108 ->118 -0.14121 Excited state symmetry could not be determined. Excited State 60: Singlet-?Sym 9.7239 eV 127.50 nm f=0.0889 106 ->119 -0.12504 107 ->119 -0.14687 107 ->122 0.10224 109 ->116 -0.16113 109 ->117 0.16005 109 ->119 0.14510 111 ->122 0.12166 111 ->123 0.12404 112 ->120 -0.11116 112 ->123 0.35460 Excited state symmetry could not be determined. Excited State 61: Singlet-?Sym 9.7889 eV 126.66 nm f=0.0148 106 ->119 -0.11520 107 ->119 -0.12613 107 ->122 0.10799 109 ->117 0.18340 109 ->119 0.13213 109 ->120 0.11179 109 ->122 -0.11926 112 ->123 -0.41010 112 ->125 -0.11863 Excited state symmetry could not be determined. Excited State 62: Singlet-?Sym 9.8319 eV 126.10 nm f=0.0936 81 ->113 -0.17663 93 ->113 -0.15613 93 ->118 -0.11244 106 ->113 0.17358 109 ->118 -0.21876 110 ->118 0.21005 110 ->121 0.21689 Excited state symmetry could not be determined. Excited State 63: Singlet-?Sym 9.8688 eV 125.63 nm f=0.0518 81 ->113 0.11373 93 ->113 0.11617 107 ->118 -0.10128 110 ->118 0.24794 110 ->120 -0.12356 110 ->121 0.36507 Excited state symmetry could not be determined. Excited State 64: Singlet-?Sym 9.9203 eV 124.98 nm f=0.0043 81 ->113 0.12104 93 ->118 0.10576 100 ->114 -0.10258 101 ->114 -0.13793 106 ->113 0.26765 107 ->114 0.16350 108 ->114 0.12916 Excited state symmetry could not be determined. Excited State 65: Singlet-?Sym 9.9364 eV 124.78 nm f=0.0137 96 ->113 0.15323 103 ->118 0.10454 106 ->113 -0.21896 107 ->114 0.18565 108 ->114 -0.16896 110 ->118 0.12581 110 ->121 0.13889 Excited state symmetry could not be determined. Excited State 66: Singlet-?Sym 9.9465 eV 124.65 nm f=0.0371 107 ->115 0.11125 109 ->115 0.13447 109 ->116 0.35612 109 ->117 -0.14079 109 ->119 0.20595 109 ->122 -0.12037 111 ->122 -0.13646 112 ->123 0.14157 112 ->132 0.11170 Excited state symmetry could not be determined. Excited State 67: Singlet-?Sym 9.9727 eV 124.32 nm f=0.0602 103 ->119 -0.14427 104 ->121 0.13745 105 ->119 0.10171 107 ->113 -0.11185 107 ->120 -0.11307 108 ->114 0.11523 109 ->117 0.17519 109 ->121 -0.16033 110 ->122 -0.13009 Excited state symmetry could not be determined. Excited State 68: Singlet-?Sym 10.0098 eV 123.86 nm f=0.1940 105 ->121 -0.14081 106 ->114 0.12036 107 ->120 -0.14648 108 ->113 0.10254 108 ->121 0.10016 109 ->117 -0.19441 110 ->121 -0.10613 110 ->123 0.11691 111 ->128 0.10493 112 ->123 -0.11176 112 ->130 0.15112 112 ->131 -0.11557 Excited state symmetry could not be determined. Excited State 69: Singlet-?Sym 10.0409 eV 123.48 nm f=0.0156 103 ->115 -0.10525 103 ->119 0.25147 103 ->122 -0.16775 104 ->121 0.12189 105 ->114 0.10611 107 ->118 -0.14141 108 ->115 -0.11839 108 ->119 0.14069 109 ->121 -0.10514 Excited state symmetry could not be determined. Excited State 70: Singlet-?Sym 10.0973 eV 122.79 nm f=0.1463 105 ->121 0.15802 107 ->121 0.10864 109 ->116 -0.19824 109 ->117 -0.15130 110 ->117 0.11717 110 ->122 0.18211 111 ->122 0.12850 112 ->131 -0.10938 Excited state symmetry could not be determined. Excited State 71: Singlet-?Sym 10.1149 eV 122.58 nm f=0.0847 98 ->113 -0.14429 100 ->113 -0.11223 106 ->114 0.20240 108 ->113 0.13832 110 ->115 -0.12940 110 ->117 0.15629 110 ->122 0.24750 Excited state symmetry could not be determined. Excited State 72: Singlet-?Sym 10.1523 eV 122.12 nm f=0.0418 97 ->113 -0.15196 100 ->114 -0.10686 104 ->121 0.11698 108 ->115 -0.15582 108 ->119 0.10647 110 ->115 -0.10327 110 ->117 0.14418 110 ->118 0.11657 110 ->122 0.20943 110 ->123 0.13063 Excited state symmetry could not be determined. Excited State 73: Singlet-?Sym 10.1836 eV 121.75 nm f=0.0362 94 ->120 -0.10300 98 ->113 0.11662 104 ->114 -0.10404 106 ->114 -0.13561 109 ->118 -0.10127 110 ->117 0.12697 110 ->121 -0.10064 110 ->122 0.19437 Excited state symmetry could not be determined. Excited State 74: Singlet-?Sym 10.1982 eV 121.57 nm f=0.0218 86 ->120 0.10460 94 ->120 0.12071 109 ->120 0.10726 111 ->131 -0.16190 111 ->136 -0.10626 112 ->127 0.17926 112 ->128 0.19562 112 ->132 -0.11062 112 ->133 -0.18445 Excited state symmetry could not be determined. Excited State 75: Singlet-?Sym 10.2450 eV 121.02 nm f=0.0724 86 ->120 -0.12082 94 ->120 -0.13027 98 ->113 -0.11150 100 ->113 -0.10561 106 ->114 0.11940 106 ->115 -0.10056 108 ->121 -0.12058 Excited state symmetry could not be determined. Excited State 76: Singlet-?Sym 10.2655 eV 120.78 nm f=0.0569 89 ->113 -0.16320 91 ->113 0.14911 94 ->113 -0.20602 99 ->113 0.17415 104 ->113 0.10973 105 ->113 0.12017 106 ->113 -0.10508 107 ->121 -0.10606 109 ->118 0.16340 109 ->121 0.16228 Excited state symmetry could not be determined. Excited State 77: Singlet-?Sym 10.2954 eV 120.43 nm f=0.0245 103 ->119 -0.10383 105 ->119 0.11009 108 ->114 -0.13326 108 ->115 -0.31543 108 ->117 0.10184 108 ->119 0.19335 109 ->117 -0.10824 109 ->120 0.11689 110 ->126 -0.10689 Excited state symmetry could not be determined. Excited State 78: Singlet-?Sym 10.3295 eV 120.03 nm f=0.0423 104 ->119 -0.13779 107 ->119 0.13811 108 ->115 -0.17336 109 ->120 -0.12962 110 ->126 0.17240 110 ->127 -0.10824 110 ->128 0.20454 110 ->130 0.11025 110 ->134 0.12840 112 ->128 0.11312 Excited state symmetry could not be determined. Excited State 79: Singlet-?Sym 10.3882 eV 119.35 nm f=0.0297 82 ->113 -0.14093 85 ->114 0.10249 87 ->113 0.18720 90 ->113 0.11240 100 ->113 -0.11861 103 ->118 0.11730 103 ->121 -0.12047 105 ->113 0.13378 108 ->115 -0.10134 Excited state symmetry could not be determined. Excited State 80: Singlet-?Sym 10.3948 eV 119.28 nm f=0.0216 108 ->121 0.10600 109 ->116 0.19492 109 ->117 0.20418 111 ->122 -0.10677 111 ->123 0.19137 111 ->127 0.16599 111 ->128 0.19043 111 ->133 -0.11076 112 ->131 -0.15299 112 ->136 -0.10798 Excited state symmetry could not be determined. Excited State 81: Singlet-?Sym 10.4043 eV 119.17 nm f=0.0138 81 ->113 -0.10041 83 ->113 -0.12155 84 ->113 0.15710 85 ->113 0.10696 87 ->113 0.10448 89 ->113 0.13562 91 ->113 -0.12520 93 ->113 0.13127 97 ->113 -0.11182 100 ->113 -0.11352 102 ->113 -0.15669 103 ->114 -0.18408 Excited state symmetry could not be determined. Excited State 82: Singlet-?Sym 10.4243 eV 118.94 nm f=0.0033 84 ->113 0.10565 85 ->113 0.13657 87 ->114 0.11257 88 ->113 -0.18883 89 ->113 -0.19117 94 ->113 -0.15163 97 ->113 0.18629 99 ->118 0.15224 101 ->114 0.13323 102 ->113 -0.15587 103 ->114 -0.13204 Excited state symmetry could not be determined. Excited State 83: Singlet-?Sym 10.4510 eV 118.63 nm f=0.1034 94 ->121 0.11907 103 ->121 0.18307 107 ->115 -0.13678 108 ->118 -0.13687 108 ->121 0.21797 109 ->120 0.11588 Excited state symmetry could not be determined. Excited State 84: Singlet-?Sym 10.4638 eV 118.49 nm f=0.0151 107 ->114 -0.12087 111 ->123 0.20493 112 ->127 0.13224 112 ->129 0.17649 112 ->130 0.15309 112 ->132 0.17314 Excited state symmetry could not be determined. Excited State 85: Singlet-?Sym 10.5057 eV 118.02 nm f=0.0017 104 ->119 0.11861 107 ->119 -0.20522 109 ->119 -0.10094 109 ->120 0.12990 109 ->122 -0.12902 110 ->122 0.12908 110 ->128 0.12439 110 ->129 0.10697 110 ->130 0.14776 110 ->132 -0.13145 110 ->134 0.20151 Excited state symmetry could not be determined. Excited State 86: Singlet-?Sym 10.5274 eV 117.77 nm f=0.0637 82 ->113 0.12154 99 ->114 0.10104 100 ->113 -0.10377 102 ->114 -0.16004 103 ->121 -0.13405 104 ->113 0.15102 105 ->113 -0.10806 108 ->113 -0.11331 108 ->121 -0.10295 111 ->123 0.16297 112 ->132 0.12118 Excited state symmetry could not be determined. Excited State 87: Singlet-?Sym 10.5817 eV 117.17 nm f=0.0478 94 ->113 -0.10086 102 ->113 0.13554 104 ->113 -0.13094 106 ->119 -0.10162 107 ->122 0.10692 107 ->123 -0.10416 108 ->117 -0.10945 109 ->117 -0.11350 109 ->119 0.19537 109 ->120 -0.11794 109 ->122 0.18294 Excited state symmetry could not be determined. Excited State 88: Singlet-?Sym 10.6019 eV 116.95 nm f=0.0079 94 ->113 -0.14821 94 ->121 -0.20686 102 ->113 0.16881 104 ->113 -0.10544 105 ->113 -0.10355 107 ->121 0.12365 107 ->123 0.12609 108 ->114 0.11142 Excited state symmetry could not be determined. Excited State 89: Singlet-?Sym 10.6331 eV 116.60 nm f=0.0267 76 ->113 0.10142 90 ->113 -0.15972 102 ->114 -0.10290 107 ->114 0.11357 107 ->115 0.18865 107 ->122 0.14550 108 ->118 -0.11244 108 ->121 0.13944 111 ->123 0.15619 Excited state symmetry could not be determined. Excited State 90: Singlet-?Sym 10.6500 eV 116.42 nm f=0.0121 94 ->121 0.10651 102 ->113 0.11256 102 ->114 -0.11112 105 ->113 -0.12727 107 ->115 -0.11310 107 ->119 0.11329 107 ->123 -0.15304 108 ->121 -0.18409 109 ->120 0.10570 111 ->123 -0.11557 Excited state symmetry could not be determined. Excited State 91: Singlet-?Sym 10.6721 eV 116.18 nm f=0.0263 90 ->113 0.16516 94 ->121 0.14567 102 ->114 0.11274 107 ->115 0.18841 109 ->122 -0.10049 111 ->123 0.14908 Excited state symmetry could not be determined. Excited State 92: Singlet-?Sym 10.6814 eV 116.08 nm f=0.1166 83 ->115 0.10030 86 ->120 0.10522 94 ->120 0.10817 107 ->114 0.16246 107 ->115 0.15480 109 ->117 0.15617 109 ->120 -0.14065 111 ->123 -0.24228 112 ->123 0.11117 Excited state symmetry could not be determined. Excited State 93: Singlet-?Sym 10.7031 eV 115.84 nm f=0.1964 83 ->115 -0.12412 95 ->113 0.12221 107 ->115 0.16829 107 ->123 -0.11683 108 ->121 0.16658 110 ->126 -0.18618 110 ->127 0.12053 110 ->128 -0.11846 110 ->134 0.13413 Excited state symmetry could not be determined. Excited State 94: Singlet-?Sym 10.7407 eV 115.43 nm f=0.0823 94 ->121 -0.13391 95 ->113 0.12564 106 ->115 0.11747 107 ->122 0.11527 109 ->120 0.13802 110 ->126 0.15692 110 ->134 -0.11925 111 ->123 -0.20668 Excited state symmetry could not be determined. Excited State 95: Singlet-?Sym 10.7600 eV 115.23 nm f=0.0377 94 ->121 0.10103 95 ->113 0.26685 96 ->113 -0.13433 103 ->121 -0.11841 106 ->115 -0.10366 108 ->121 0.20399 109 ->120 -0.13202 Excited state symmetry could not be determined. Excited State 96: Singlet-?Sym 10.7712 eV 115.11 nm f=0.1026 94 ->121 0.16355 105 ->119 0.11282 106 ->123 0.13165 107 ->123 0.22927 108 ->122 -0.10711 109 ->117 0.11011 111 ->123 -0.17244 Excited state symmetry could not be determined. Excited State 97: Singlet-?Sym 10.7920 eV 114.89 nm f=0.1211 95 ->113 0.14521 103 ->121 0.13451 106 ->115 -0.17077 107 ->114 0.16712 107 ->122 -0.12894 108 ->116 0.11522 108 ->119 0.13892 108 ->122 -0.11362 110 ->126 0.12394 111 ->123 0.20682 Excited state symmetry could not be determined. Excited State 98: Singlet-?Sym 10.8208 eV 114.58 nm f=0.1583 92 ->113 -0.11382 95 ->113 0.25283 103 ->121 0.10258 107 ->123 0.13427 108 ->119 -0.12629 109 ->120 0.20785 110 ->126 -0.11379 111 ->123 0.11244 Excited state symmetry could not be determined. Excited State 99: Singlet-?Sym 10.8687 eV 114.07 nm f=0.0113 108 ->114 0.11549 108 ->115 0.22353 108 ->116 -0.19595 108 ->117 0.19930 108 ->119 0.18442 111 ->125 -0.10322 112 ->131 -0.10831 Excited state symmetry could not be determined. Excited State 100: Singlet-?Sym 10.9259 eV 113.48 nm f=0.0028 89 ->113 -0.13130 92 ->113 0.11224 101 ->114 -0.10113 105 ->114 -0.11394 106 ->114 0.11055 107 ->115 -0.10851 108 ->115 0.14014 108 ->117 -0.14961 108 ->119 0.12324 108 ->122 -0.21988 109 ->120 0.14542 Leave Link 914 at Wed Jul 30 00:31:28 2008, MaxMem= 1009254400 cpu: 77720.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.83823 -15.85728 -15.82125 -15.80975 -15.80973 Alpha occ. eigenvalues -- -15.79532 -15.78984 -11.56263 -11.55916 -11.55873 Alpha occ. eigenvalues -- -11.54570 -11.54542 -11.54045 -11.54030 -11.50280 Alpha occ. eigenvalues -- -11.49214 -11.49019 -11.48877 -11.46049 -11.45955 Alpha occ. eigenvalues -- -11.45735 -11.45672 -11.45105 -11.44803 -11.44740 Alpha occ. eigenvalues -- -11.44699 -11.44534 -11.44048 -11.43749 -4.88107 Alpha occ. eigenvalues -- -3.38133 -3.38027 -3.37982 -1.64184 -1.60846 Alpha occ. eigenvalues -- -1.53820 -1.52289 -1.51520 -1.49306 -1.42642 Alpha occ. eigenvalues -- -1.33851 -1.29656 -1.28581 -1.28172 -1.27568 Alpha occ. eigenvalues -- -1.26297 -1.25924 -1.25023 -1.20778 -1.19508 Alpha occ. eigenvalues -- -1.11728 -1.10791 -1.07990 -1.06898 -1.05013 Alpha occ. eigenvalues -- -1.03982 -1.03630 -1.01181 -1.00841 -1.00469 Alpha occ. eigenvalues -- -0.99485 -0.98665 -0.97368 -0.96284 -0.95121 Alpha occ. eigenvalues -- -0.93260 -0.92761 -0.92216 -0.91162 -0.90253 Alpha occ. eigenvalues -- -0.89127 -0.88697 -0.87594 -0.87032 -0.85899 Alpha occ. eigenvalues -- -0.85406 -0.84971 -0.84580 -0.83902 -0.82336 Alpha occ. eigenvalues -- -0.81047 -0.80541 -0.80337 -0.80120 -0.79006 Alpha occ. eigenvalues -- -0.77786 -0.76829 -0.76496 -0.75566 -0.75534 Alpha occ. eigenvalues -- -0.75291 -0.74957 -0.74604 -0.74347 -0.73832 Alpha occ. eigenvalues -- -0.73614 -0.73372 -0.72471 -0.72011 -0.71552 Alpha occ. eigenvalues -- -0.71086 -0.70516 -0.69429 -0.68825 -0.68414 Alpha occ. eigenvalues -- -0.65965 -0.64488 -0.63656 -0.59220 -0.56145 Alpha occ. eigenvalues -- -0.54145 -0.51427 Alpha virt. eigenvalues -- -0.17827 -0.13727 -0.12913 -0.10478 -0.09710 Alpha virt. eigenvalues -- -0.08777 -0.07516 -0.06900 -0.05936 -0.05562 Alpha virt. eigenvalues -- -0.03052 0.00041 0.00965 0.02048 0.02456 Alpha virt. eigenvalues -- 0.02631 0.03748 0.04229 0.04918 0.05085 Alpha virt. eigenvalues -- 0.05736 0.06485 0.06658 0.06986 0.07406 Alpha virt. eigenvalues -- 0.07804 0.08034 0.08956 0.09912 0.10650 Alpha virt. eigenvalues -- 0.10956 0.11224 0.11708 0.11940 0.12364 Alpha virt. eigenvalues -- 0.12580 0.13057 0.14000 0.14419 0.14583 Alpha virt. eigenvalues -- 0.15222 0.15503 0.15825 0.16307 0.16617 Alpha virt. eigenvalues -- 0.17283 0.17717 0.17943 0.18162 0.18440 Alpha virt. eigenvalues -- 0.18775 0.18803 0.19833 0.19903 0.20361 Alpha virt. eigenvalues -- 0.20682 0.21725 0.22269 0.22954 0.23665 Alpha virt. eigenvalues -- 0.23732 0.24166 0.25111 0.25385 0.26201 Alpha virt. eigenvalues -- 0.26657 0.26743 0.27283 0.27718 0.28134 Alpha virt. eigenvalues -- 0.28883 0.29284 0.30143 0.30259 0.30664 Alpha virt. eigenvalues -- 0.31395 0.31635 0.31791 0.32531 0.32969 Alpha virt. eigenvalues -- 0.33214 0.33933 0.34490 0.34936 0.35263 Alpha virt. eigenvalues -- 0.36367 0.36476 0.37489 0.38144 0.38993 Alpha virt. eigenvalues -- 0.39633 0.40360 0.40622 0.41347 0.42136 Alpha virt. eigenvalues -- 0.42741 0.43123 0.43576 0.44060 0.45241 Alpha virt. eigenvalues -- 0.45458 0.46782 0.46969 0.48061 0.48381 Alpha virt. eigenvalues -- 0.48648 0.49680 0.49813 0.50208 0.50849 Alpha virt. eigenvalues -- 0.51288 0.51744 0.52368 0.52912 0.53999 Alpha virt. eigenvalues -- 0.54478 0.54858 0.55994 0.56708 0.57052 Alpha virt. eigenvalues -- 0.57867 0.58171 0.58475 0.60059 0.60592 Alpha virt. eigenvalues -- 0.60988 0.61525 0.61746 0.65938 0.66102 Alpha virt. eigenvalues -- 0.67635 0.68038 0.68970 0.70009 0.70345 Alpha virt. eigenvalues -- 0.70726 0.71516 0.72133 0.72800 0.74335 Alpha virt. eigenvalues -- 0.75451 0.75586 0.78483 0.79900 0.80047 Alpha virt. eigenvalues -- 0.81838 0.83609 0.84494 0.85250 0.86703 Alpha virt. eigenvalues -- 0.86942 0.88827 0.90190 0.91009 0.93193 Alpha virt. eigenvalues -- 0.93404 0.94589 0.96401 0.97694 1.00173 Alpha virt. eigenvalues -- 1.01570 1.04419 1.05201 1.06521 1.09533 Alpha virt. eigenvalues -- 1.10447 1.12057 1.13272 1.13558 1.15473 Alpha virt. eigenvalues -- 1.16054 1.16145 1.17015 1.17531 1.18319 Alpha virt. eigenvalues -- 1.18455 1.18974 1.19195 1.20358 1.20905 Alpha virt. eigenvalues -- 1.22020 1.22548 1.23191 1.23609 1.24461 Alpha virt. eigenvalues -- 1.24951 1.26551 1.27536 1.27968 1.28700 Alpha virt. eigenvalues -- 1.29250 1.29631 1.31102 1.31659 1.33029 Alpha virt. eigenvalues -- 1.33737 1.33874 1.35282 1.36096 1.37653 Alpha virt. eigenvalues -- 1.38623 1.39452 1.40194 1.41379 1.44465 Alpha virt. eigenvalues -- 1.45738 1.46390 1.50759 1.52905 1.56866 Alpha virt. eigenvalues -- 1.60646 1.61254 1.63208 1.65003 1.72557 Alpha virt. eigenvalues -- 1.74451 1.78368 1.79913 1.81847 1.86614 Alpha virt. eigenvalues -- 1.91215 1.94413 2.06814 2.17438 25.54524 Molecular Orbital Coefficients 108 109 110 111 112 O O O O O EIGENVALUES -- -0.63656 -0.59220 -0.56145 -0.54145 -0.51427 1 1 O 1S 0.00212 -0.00459 0.00029 0.00002 0.01212 2 2S -0.00544 0.01016 -0.00059 -0.00027 -0.02852 3 3S -0.00501 0.01888 -0.00135 0.00100 -0.04665 4 4PX 0.01527 -0.02816 0.00171 -0.00410 -0.01425 5 4PY -0.03018 0.01092 -0.00079 0.00789 0.00405 6 4PZ -0.00261 0.01521 -0.00171 -0.00601 -0.06215 7 5PX 0.00991 -0.01558 0.00266 -0.00459 -0.01263 8 5PY -0.02061 0.00869 -0.00021 0.00770 0.00292 9 5PZ -0.00310 0.01308 -0.00080 -0.00178 -0.03405 10 2 Co 1S -0.00030 0.00117 -0.00008 -0.00004 -0.00025 11 2S -0.00133 -0.00826 -0.00141 -0.00226 0.02068 12 3S -0.00815 -0.03088 -0.00199 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0.00004 -0.00002 -0.00043 0.00000 323 2S 0.00002 0.00015 -0.00014 0.00039 0.00000 324 51 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 325 2S 0.00000 0.00000 0.00000 0.00000 0.00001 326 52 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 327 2S 0.00000 0.00000 0.00000 0.00000 0.00000 328 53 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 329 2S 0.00000 0.00000 0.00000 0.00000 0.00000 330 54 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 331 2S 0.00000 0.00000 0.00000 0.00000 0.00000 332 55 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 333 2S 0.00000 0.00000 0.00000 0.00000 0.00000 334 56 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 335 2S 0.00000 0.00000 0.00000 0.00000 0.00000 336 57 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 337 2S 0.00000 0.00000 0.00000 0.00000 0.00000 321 322 323 324 325 321 2S 0.07630 322 50 H 1S 0.00004 0.20514 323 2S 0.00036 0.07467 0.07031 324 51 H 1S 0.00006 0.00000 0.00000 0.20367 325 2S 0.00032 0.00000 0.00000 0.08296 0.08624 326 52 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 327 2S 0.00000 0.00000 0.00000 0.00000 0.00000 328 53 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 329 2S 0.00000 0.00000 0.00000 0.00000 0.00000 330 54 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 331 2S 0.00000 0.00000 0.00000 0.00000 0.00000 332 55 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 333 2S 0.00001 0.00000 0.00000 0.00017 0.00198 334 56 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 335 2S -0.00001 0.00000 0.00000 0.00000 0.00000 336 57 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 337 2S 0.00000 0.00000 0.00000 0.00000 0.00000 326 327 328 329 330 326 52 H 1S 0.18562 327 2S 0.03131 0.01610 328 53 H 1S 0.00000 0.00000 0.20426 329 2S 0.00000 -0.00002 0.06988 0.06912 330 54 H 1S -0.00001 -0.00012 0.00000 -0.00017 0.19944 331 2S -0.00031 -0.00059 -0.00014 -0.00035 0.06570 332 55 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 333 2S 0.00000 0.00000 0.00000 0.00000 0.00000 334 56 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 335 2S 0.00000 0.00000 0.00000 0.00000 0.00000 336 57 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 337 2S 0.00000 0.00000 0.00000 0.00000 0.00000 331 332 333 334 335 331 2S 0.05350 332 55 H 1S 0.00000 0.20846 333 2S 0.00000 0.09627 0.11336 334 56 H 1S 0.00000 0.00000 0.00000 0.18851 335 2S 0.00000 0.00000 0.00000 0.03193 0.02006 336 57 H 1S 0.00000 0.00000 0.00000 -0.00205 -0.00616 337 2S 0.00000 0.00000 -0.00002 -0.00656 -0.00318 336 337 336 57 H 1S 0.18855 337 2S 0.02998 0.01789 Gross orbital populations: 1 1 1 O 1S 2.00006 2 2S 0.90239 3 3S 0.93830 4 4PX 1.15931 5 4PY 1.17192 6 4PZ 1.19713 7 5PX 0.45854 8 5PY 0.47050 9 5PZ 0.52432 10 2 Co 1S 1.97687 11 2S 0.53627 12 3S -0.01355 13 4PX 2.00415 14 4PY 2.00457 15 4PZ 2.00289 16 5PX -0.01916 17 5PY 0.08862 18 5PZ -0.00605 19 6PX 0.02261 20 6PY 0.01795 21 6PZ 0.00698 22 7D 0 0.20512 23 7D+1 1.81472 24 7D-1 1.81359 25 7D+2 1.80373 26 7D-2 0.31081 27 8D 0 0.23273 28 8D+1 0.18644 29 8D-1 0.19488 30 8D+2 0.21077 31 8D-2 0.32364 32 3 C 1S 1.99943 33 2S 0.69019 34 3S 0.67106 35 4PX 0.93172 36 4PY 0.86378 37 4PZ 0.89218 38 5PX 0.17087 39 5PY -0.00996 40 5PZ 0.33794 41 4 N 1S 1.99971 42 2S 0.79510 43 3S 0.85745 44 4PX 1.00058 45 4PY 1.00818 46 4PZ 1.02967 47 5PX 0.22352 48 5PY 0.30062 49 5PZ 0.53134 50 5 N 1S 1.99973 51 2S 0.79921 52 3S 0.85246 53 4PX 1.01253 54 4PY 1.00205 55 4PZ 0.99749 56 5PX 0.33358 57 5PY 0.19146 58 5PZ 0.47804 59 6 N 1S 1.99973 60 2S 0.80055 61 3S 0.85554 62 4PX 1.00413 63 4PY 0.99980 64 4PZ 1.00688 65 5PX 0.33294 66 5PY 0.20596 67 5PZ 0.44684 68 7 C 1S 1.99958 69 2S 0.75715 70 3S 0.38019 71 4PX 0.98922 72 4PY 0.81560 73 4PZ 0.61881 74 5PX -0.11145 75 5PY -0.14860 76 5PZ 0.17313 77 8 C 1S 1.99961 78 2S 0.77098 79 3S 0.38620 80 4PX 0.86399 81 4PY 0.99688 82 4PZ 0.53826 83 5PX -0.17351 84 5PY -0.09743 85 5PZ 0.14899 86 9 C 1S 1.99945 87 2S 0.68519 88 3S 0.75676 89 4PX 0.91643 90 4PY 0.80970 91 4PZ 0.94383 92 5PX 0.11809 93 5PY 0.03826 94 5PZ 0.22975 95 10 H 1S 0.51041 96 2S 0.24021 97 11 C 1S 1.99961 98 2S 0.76993 99 3S 0.39186 100 4PX 0.86470 101 4PY 0.99163 102 4PZ 0.54354 103 5PX -0.16543 104 5PY -0.09154 105 5PZ 0.14949 106 12 C 1S 1.99945 107 2S 0.68506 108 3S 0.75553 109 4PX 0.91681 110 4PY 0.81247 111 4PZ 0.93979 112 5PX 0.11879 113 5PY 0.04131 114 5PZ 0.22743 115 13 C 1S 1.99945 116 2S 0.68363 117 3S 0.75521 118 4PX 0.81041 119 4PY 0.91425 120 4PZ 0.94180 121 5PX 0.04095 122 5PY 0.12221 123 5PZ 0.21806 124 14 H 1S 0.51001 125 2S 0.23502 126 15 C 1S 1.99945 127 2S 0.69374 128 3S 0.68136 129 4PX 0.87267 130 4PY 0.92747 131 4PZ 0.86693 132 5PX -0.00627 133 5PY 0.18628 134 5PZ 0.31308 135 16 C 1S 1.99960 136 2S 0.76598 137 3S 0.40758 138 4PX 0.97650 139 4PY 0.84666 140 4PZ 0.59879 141 5PX -0.10616 142 5PY -0.16209 143 5PZ 0.08800 144 17 C 1S 1.99946 145 2S 0.68565 146 3S 0.75681 147 4PX 0.80830 148 4PY 0.90667 149 4PZ 0.93980 150 5PX 0.02752 151 5PY 0.09775 152 5PZ 0.27042 153 18 C 1S 1.99947 154 2S 0.68697 155 3S 0.71246 156 4PX 0.91815 157 4PY 0.82572 158 4PZ 0.88656 159 5PX 0.20110 160 5PY 0.07572 161 5PZ 0.10143 162 19 H 1S 0.51714 163 2S 0.24474 164 20 C 1S 1.99948 165 2S 0.68902 166 3S 0.70211 167 4PX 0.72756 168 4PY 0.87233 169 4PZ 0.93138 170 5PX -0.03976 171 5PY 0.01895 172 5PZ 0.10450 173 21 H 1S 0.52673 174 2S 0.23435 175 22 C 1S 1.99947 176 2S 0.68624 177 3S 0.71542 178 4PX 0.91492 179 4PY 0.81895 180 4PZ 0.89742 181 5PX 0.18193 182 5PY 0.06572 183 5PZ 0.13056 184 23 C 1S 1.99946 185 2S 0.68539 186 3S 0.75549 187 4PX 0.80211 188 4PY 0.90898 189 4PZ 0.94340 190 5PX 0.02369 191 5PY 0.09767 192 5PZ 0.27288 193 24 H 1S 0.51299 194 2S 0.23354 195 25 C 1S 1.99959 196 2S 0.76339 197 3S 0.42106 198 4PX 0.98142 199 4PY 0.86447 200 4PZ 0.57727 201 5PX -0.09376 202 5PY -0.15955 203 5PZ 0.12157 204 26 C 1S 1.99959 205 2S 0.76001 206 3S 0.37947 207 4PX 0.99087 208 4PY 0.82689 209 4PZ 0.60004 210 5PX -0.10975 211 5PY -0.16364 212 5PZ 0.18236 213 27 C 1S 1.99944 214 2S 0.69147 215 3S 0.68044 216 4PX 0.86850 217 4PY 0.92852 218 4PZ 0.87388 219 5PX -0.00656 220 5PY 0.18548 221 5PZ 0.32650 222 28 C 1S 1.99945 223 2S 0.68398 224 3S 0.75663 225 4PX 0.81007 226 4PY 0.91389 227 4PZ 0.94330 228 5PX 0.04116 229 5PY 0.11790 230 5PZ 0.22085 231 29 H 1S 0.51110 232 2S 0.23091 233 30 N 1S 1.99971 234 2S 0.79607 235 3S 0.85601 236 4PX 1.00108 237 4PY 1.00650 238 4PZ 1.03124 239 5PX 0.21659 240 5PY 0.28747 241 5PZ 0.52984 242 31 N 1S 1.99969 243 2S 0.80811 244 3S 0.75968 245 4PX 1.10833 246 4PY 1.00726 247 4PZ 1.00647 248 5PX 0.50378 249 5PY 0.16910 250 5PZ 0.17586 251 32 C 1S 1.99947 252 2S 0.73623 253 3S 0.47067 254 4PX 0.78052 255 4PY 0.90541 256 4PZ 0.87020 257 5PX 0.27139 258 5PY 0.08658 259 5PZ -0.13530 260 33 C 1S 1.99947 261 2S 0.73138 262 3S 0.55054 263 4PX 0.77622 264 4PY 0.77263 265 4PZ 0.99489 266 5PX 0.24221 267 5PY -0.00484 268 5PZ 0.09731 269 34 C 1S 1.99951 270 2S 0.75752 271 3S 0.42243 272 4PX 0.70949 273 4PY 0.96997 274 4PZ 0.80800 275 5PX 0.15840 276 5PY 0.07757 277 5PZ -0.07915 278 35 N 1S 1.99973 279 2S 0.82129 280 3S 0.76084 281 4PX 0.96576 282 4PY 0.94174 283 4PZ 1.10588 284 5PX 0.51539 285 5PY 0.01765 286 5PZ 0.34692 287 36 H 1S 0.51155 288 2S 0.20780 289 37 H 1S 0.52614 290 2S 0.22790 291 38 H 1S 0.51291 292 2S 0.23309 293 39 C 1S 1.99948 294 2S 0.68934 295 3S 0.69860 296 4PX 0.72425 297 4PY 0.87493 298 4PZ 0.93310 299 5PX -0.04608 300 5PY 0.00420 301 5PZ 0.10713 302 40 H 1S 0.52066 303 2S 0.28552 304 41 H 1S 0.51673 305 2S 0.24293 306 42 H 1S 0.50845 307 2S 0.24076 308 43 H 1S 0.50964 309 2S 0.23143 310 44 H 1S 0.51134 311 2S 0.22793 312 45 H 1S 0.50983 313 2S 0.23593 314 46 H 1S 0.50750 315 2S 0.23081 316 47 H 1S 0.51099 317 2S 0.22978 318 48 H 1S 0.50817 319 2S 0.23391 320 49 H 1S 0.51014 321 2S 0.23632 322 50 H 1S 0.51194 323 2S 0.23066 324 51 H 1S 0.50919 325 2S 0.24686 326 52 H 1S 0.47233 327 2S 0.08202 328 53 H 1S 0.51371 329 2S 0.22876 330 54 H 1S 0.50457 331 2S 0.21483 332 55 H 1S 0.52042 333 2S 0.28656 334 56 H 1S 0.46052 335 2S 0.05501 336 57 H 1S 0.46053 337 2S 0.04938 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.822485 2 Co 1.281427 3 C -0.547217 4 N -0.746169 5 N -0.666537 6 N -0.652373 7 C 0.526361 8 C 0.566018 9 C -0.497442 10 H 0.249381 11 C 0.546230 12 C -0.496631 13 C -0.485967 14 H 0.254970 15 C -0.534688 16 C 0.585137 17 C -0.492376 18 C -0.407577 19 H 0.238121 20 C -0.005575 21 H 0.238922 22 C -0.410623 23 C -0.489061 24 H 0.253464 25 C 0.524534 26 C 0.534153 27 C -0.547646 28 C -0.487234 29 H 0.257989 30 N -0.724504 31 N -0.538289 32 C 0.014850 33 C -0.159815 34 C 0.176260 35 N -0.475197 36 H 0.280652 37 H 0.245959 38 H 0.254000 39 C 0.015053 40 H 0.193824 41 H 0.240339 42 H 0.250786 43 H 0.258928 44 H 0.260726 45 H 0.254238 46 H 0.261690 47 H 0.259228 48 H 0.257924 49 H 0.253544 50 H 0.257397 51 H 0.243947 52 H 0.445646 53 H 0.257531 54 H 0.280603 55 H 0.193014 56 H 0.484463 57 H 0.490096 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.152074 2 Co 1.281427 3 C -0.297836 4 N -0.746169 5 N -0.666537 6 N -0.652373 7 C 0.526361 8 C 0.566018 9 C 0.022237 10 H 0.000000 11 C 0.546230 12 C 0.020522 13 C 0.026399 14 H 0.000000 15 C -0.281144 16 C 0.585137 17 C 0.005571 18 C 0.023557 19 H 0.000000 20 C 0.233346 21 H 0.000000 22 C 0.023540 23 C 0.015189 24 H 0.000000 25 C 0.524534 26 C 0.534153 27 C -0.288718 28 C 0.027730 29 H 0.000000 30 N -0.724504 31 N -0.092642 32 C 0.272381 33 C 0.120788 34 C 0.456912 35 N -0.475197 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 C 0.261012 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 H 0.000000 56 H 0.000000 57 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 13013.2475 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7965 Y= 0.5003 Z= 22.6127 Tot= 22.6895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.3988 YY= -110.4322 ZZ= -71.2905 XY= 1.1335 XZ= 4.7459 YZ= 8.0556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0250 YY= -12.0584 ZZ= 27.0833 XY= 1.1335 XZ= 4.7459 YZ= 8.0556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0453 YYY= 4.5317 ZZZ= -571.1398 XYY= 34.4288 XXY= 0.0062 XXZ= -293.8799 XZZ= 12.2759 YZZ= 55.0829 YYZ= -271.4049 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4163.6100 YYYY= -3929.9926 ZZZZ= -3534.6357 XXXY= -9.3994 XXXZ= -115.8977 YYYX= -12.1368 YYYZ= 64.1141 ZZZX= -194.4709 ZZZY= 427.5514 XXYY= -1175.7950 XXZZ= -1962.7667 YYZZ= -1682.4384 XXYZ= 5.6036 YYXZ= 34.6256 ZZXY= -6.4539 N-N= 3.612286450757D+03 E-N=-1.043245677197D+04 KE= 1.337067969516D+03 Orbital energies and kinetic energies (alpha): 1 2 108 O -0.63656 1.35204 109 O -0.59220 1.32270 110 O -0.56145 1.22059 111 O -0.54145 1.43123 112 O -0.51427 1.41137 113 V -0.17827 1.40739 114 V -0.13727 1.23884 115 V -0.12913 0.69340 116 V -0.10478 0.33688 117 V -0.09710 0.46962 Total kinetic energy from orbitals= 1.337067969516D+03 Leave Link 601 at Wed Jul 30 00:31:43 2008, MaxMem= 1009254400 cpu: 8.3 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A053\SP\RCIS-FC\LANL2DZ\C22H27Co1N6O1(2+)\VASILIY.ZNAMENSKIY\ 30-Jul-2008\0\\#p CIS=(nstates=100)/lanl2dz nosymm geom=(PrintInputOri en) pop=regular\\RCo + water charge=+2 CIS\\2,1\O\Co,1,2.06312861\C,2, 3.28303272,1,94.98867395\N,2,1.94015764,1,86.21356596,3,46.55730822,0\ N,2,1.89038939,4,171.65624516,1,-41.13485186,0\N,2,1.89708178,4,92.036 80598,5,-45.5421522,0\C,4,1.38894804,2,124.2575514,5,33.47086379,0\C,2 ,2.92643866,4,71.8312037,7,168.8109961,0\C,8,1.50806075,2,143.99201794 ,4,-170.61330844,0\H,3,1.08221434,8,117.32037745,2,176.02162507,0\C,4, 1.34945519,7,111.16395915,6,-173.10772753,0\C,11,1.50861917,4,110.9845 1259,7,6.08598714,0\C,7,1.51263077,4,109.63993076,11,1.68187613,0\H,13 ,1.09394454,7,109.74798782,4,110.94298995,0\C,7,1.36516045,4,124.89713 994,11,179.7046554,0\C,6,1.30075986,2,127.63535407,4,22.70030151,0\C,1 6,1.51485283,6,110.73620331,2,158.7567509,0\C,17,1.54923421,16,102.027 18644,6,-17.03001111,0\H,18,1.08959509,17,113.13009218,16,152.41213726 ,0\C,6,1.489517,2,119.38514755,4,-173.71814821,0\H,20,1.09686268,6,106 .65908478,2,107.7768866,0\C,5,2.35294503,2,147.29790573,4,-20.98469229 ,0\C,22,1.54932619,5,69.49764779,2,153.32846066,0\H,23,1.09119531,22,1 14.3371533,5,-130.25017424,0\C,5,1.30356717,2,128.994649,4,110.7624545 2,0\C,8,2.25480444,2,68.0871654,4,-162.40713731,0\C,26,1.36939037,8,15 9.09423533,2,-1.46998215,0\C,26,1.51180073,8,75.85849583,2,177.3166226 ,0\H,9,1.09066933,8,111.83184976,2,138.06695836,0\N,8,1.35047511,2,33. 16834892,4,-163.71534884,0\N,2,4.04967541,4,86.48600492,11,83.55699915 ,0\C,31,2.18646673,2,45.37753506,4,-136.42287917,0\C,32,1.36361308,31, 37.2744387,2,-179.60305718,0\C,31,1.34540071,2,26.60755952,4,42.819007 75,0\N,34,1.32870556,31,109.39996802,2,-0.70946031,0\H,34,1.07609814,3 1,124.35635342,2,179.02028496,0\H,5,2.08007567,2,119.91781848,4,-96.25 598759,0\H,17,1.0909981,16,111.91829111,6,-139.59626382,0\C,5,1.486592 28,2,119.10975108,4,-61.18321766,0\H,22,1.09307607,5,102.51773397,2,46 .18484219,0\H,22,1.08942435,5,145.14490992,2,-105.61658464,0\H,23,1.09 66577,22,111.44793488,5,108.24429392,0\H,27,1.082141,26,118.29337691,8 ,176.66280182,0\H,28,1.09066164,26,111.5410211,8,130.02297145,0\H,28,1 .09404764,26,109.74267266,8,-111.71155671,0\H,9,1.09512518,8,109.14916 626,2,-103.91445596,0\H,12,1.09077854,11,111.7618393,4,-133.67565791,0 \H,12,1.09517431,11,109.19798053,4,108.46845726,0\H,15,1.08224734,7,11 8.31419953,4,-175.20533296,0\H,13,1.09060304,7,111.58336511,4,-130.823 11758,0\H,17,1.09670764,16,109.96336137,6,101.4252237,0\H,31,1.0111030 2,2,151.92521457,4,43.8731292,0\H,32,1.07513779,31,166.29495681,2,-179 .15911498,0\H,33,1.07664058,32,131.53324889,31,-179.98688929,0\H,18,1. 09286375,17,109.88458519,16,-86.0718043,0\H,2,2.64398604,4,69.4202758, 11,-94.59498269,0\H,1,0.96553582,2,118.43876209,4,157.55497368,0\\Vers ion=AM64L-G03RevD.02\HF=-1393.7413238\MP2=-1396.5402962\RMSD=6.186e-09 \Thermal=0.\PG=C01 [X(C22H27Co1N6O1)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 2 hours 23 minutes 26.6 seconds. File lengths (MBytes): RWF= 50543 Int= 0 D2E= 0 Chk= 373 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 30 00:38:24 2008.