Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/351308/Gau-27512.inp -scrdir=/scratch/batch/351308/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 27513. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 23-May-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=500MW %chk=td1_01Zindom1.chk ------------------ #P Zindo(Root=100) ------------------ 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/5=2,12=3,16=1,25=1,41=400000/1,2,8,3; 4/5=3,11=1,35=1/1; 5/5=2,35=1,38=5/2; 8/6=1/1; 9/8=100,42=1,49=10/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri May 23 04:48:53 2008, MaxMem= 524288000 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------------- td1_01Zindom1 ------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N 0 2.2262 -1.8469 -0.23516 Co 0 2.07645 0.07415 -0.04284 N 0 1.87367 1.96547 -0.05173 N 0 2.24798 0.32538 -1.91811 C 0 2.08115 -2.52389 -1.43254 C 0 2.04019 -1.07983 2.62724 C 0 2.35647 -2.34508 2.13703 C 0 1.82817 -0.77555 4.09349 H 0 2.48421 -3.13974 2.86086 C 0 2.35478 -2.70402 0.79047 C 0 2.44179 -4.13095 0.30028 C 0 2.01817 -4.01112 -1.17352 H 0 0.98111 -4.33388 -1.2987 C 0 1.96444 -1.93546 -2.66006 C 0 2.00757 -0.52622 -2.86948 C 0 1.7792 0.18472 -4.1893 C 0 1.50703 1.63669 -3.72464 H 0 1.7839 2.38528 -4.4679 C 0 2.3661 1.70329 -2.4528 H 0 3.41117 1.82623 -2.76841 C 0 1.00132 3.75846 -1.30672 C 0 0.85254 4.04034 0.20945 H 0 -0.16225 4.31181 0.50614 C 0 1.25459 2.71158 0.81089 C 0 1.32224 1.05322 2.63122 C 0 1.00586 2.2908 2.15476 C 0 1.13095 0.59638 4.06292 H 0 1.24695 -1.55346 4.5905 N 0 1.82398 0.00835 1.87288 N 0 6.28498 -0.01824 -0.00602 C 0 4.76617 1.09728 1.09968 C 0 6.11665 0.94091 0.96983 C 0 5.06025 -0.40734 -0.42996 N 0 4.12011 0.25036 0.22336 H 0 4.8959 -1.14765 -1.19477 H 0 3.07496 3.24821 -1.1607 H 0 0.95856 -0.26337 -4.75191 C 0 2.12701 2.71334 -1.30797 H 0 0.06752 3.34109 -1.68904 H 0 1.24874 4.64937 -1.88542 H 0 1.53471 4.83174 0.54515 H 0 0.53661 2.99842 2.82548 H 0 1.54214 1.31191 4.77579 H 0 0.06217 0.5044 4.27783 H 0 2.79962 -0.72779 4.59678 H 0 1.80078 -4.79456 0.8815 H 0 3.47079 -4.49162 0.40752 H 0 1.79348 -2.57263 -3.51789 H 0 2.64358 -4.57936 -1.86315 H 0 2.6782 0.12475 -4.81535 H 0 7.16626 -0.37143 -0.34638 H 0 4.22075 1.75575 1.75342 H 0 6.94774 1.41078 1.46671 H 0 0.44911 1.75708 -3.48089 S 0 -0.18192 -0.10452 -0.41531 C 0 -0.92193 -1.21867 0.84185 H 0 -1.06031 -0.68287 1.78194 H 0 -0.28545 -2.08442 1.01018 C 0 -2.30874 -1.68898 0.34187 H 0 -2.60099 -1.07857 -0.51384 N 0 -3.36678 -1.56583 1.3416 H 0 -3.37709 -2.23861 2.09913 C 0 -2.24957 -3.12267 -0.22916 O 0 -1.18803 -3.70899 -0.36974 N 0 -3.41422 -3.72757 -0.63107 H 0 -3.23791 -4.6255 -1.05812 C 0 -4.80043 -3.32767 -0.51418 H 0 -5.40077 -4.09943 -1.00608 H 0 -5.12515 -3.28724 0.52976 C 0 -4.04679 -0.40113 1.66662 O 0 -4.77046 -0.3697 2.64376 C 0 -3.85032 0.78377 0.73217 H 0 -2.78876 1.05511 0.73276 H 0 -4.07146 0.45618 -0.28864 C 0 -4.7005 1.99198 1.12476 H 0 -5.75105 1.70335 1.20455 H 0 -4.3934 2.34624 2.10932 C 0 -4.57658 3.15487 0.12551 H 0 -5.1411 4.00279 0.52644 N 0 -5.0759 2.8935 -1.2389 H 0 -5.06083 1.90536 -1.47215 H 0 -6.02579 3.22216 -1.36134 C 0 -3.11931 3.66287 0.0298 O 0 -2.72833 3.94206 -1.21551 H 0 -3.51265 3.70957 -1.77304 O 0 -2.40454 3.80849 0.99184 C 0 -5.15162 -1.99713 -1.18603 H 0 -6.77293 -2.01231 -0.13704 O 0 -6.35055 -1.48509 -0.82775 O 0 -4.45378 -1.41715 -1.96861 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 59 14 14 12 12 12 12 1 12 AtmWgt= 14.0030740 58.9331978 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 2 7 2 2 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 42.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 4.6270000 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 12 12 12 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 12 12 12 12 1 14 14 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 NucSpn= 0 0 1 0 0 0 0 1 2 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 14 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 2 1 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 32 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 14 1 12 16 14 1 12 1 1 12 AtmWgt= 14.0030740 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 2 1 0 0 2 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 16 12 1 1 12 1 1 12 1 14 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 NucSpn= 0 0 1 1 0 1 1 0 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.4037610 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 12 16 1 16 12 1 16 16 AtmWgt= 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 1 0 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Leave Link 101 at Fri May 23 04:48:54 2008, MaxMem= 524288000 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Stoichiometry C32H41CoN9O6S(1-) Framework group C1[X(C32H41CoN9O6S)] Deg. of freedom 264 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.226202 -1.846905 -0.235156 2 27 0 2.076445 0.074146 -0.042844 3 7 0 1.873675 1.965475 -0.051729 4 7 0 2.247981 0.325379 -1.918110 5 6 0 2.081149 -2.523890 -1.432545 6 6 0 2.040193 -1.079832 2.627243 7 6 0 2.356472 -2.345083 2.137032 8 6 0 1.828172 -0.775553 4.093491 9 1 0 2.484213 -3.139742 2.860863 10 6 0 2.354782 -2.704023 0.790471 11 6 0 2.441791 -4.130953 0.300279 12 6 0 2.018168 -4.011122 -1.173520 13 1 0 0.981111 -4.333881 -1.298697 14 6 0 1.964440 -1.935460 -2.660062 15 6 0 2.007567 -0.526220 -2.869485 16 6 0 1.779205 0.184718 -4.189297 17 6 0 1.507029 1.636693 -3.724644 18 1 0 1.783902 2.385283 -4.467895 19 6 0 2.366099 1.703290 -2.452802 20 1 0 3.411168 1.826234 -2.768409 21 6 0 1.001319 3.758460 -1.306718 22 6 0 0.852536 4.040342 0.209450 23 1 0 -0.162247 4.311815 0.506136 24 6 0 1.254586 2.711583 0.810888 25 6 0 1.322237 1.053215 2.631216 26 6 0 1.005861 2.290796 2.154762 27 6 0 1.130950 0.596378 4.062918 28 1 0 1.246949 -1.553456 4.590499 29 7 0 1.823982 0.008348 1.872885 30 7 0 6.284975 -0.018244 -0.006018 31 6 0 4.766170 1.097278 1.099678 32 6 0 6.116652 0.940910 0.969831 33 6 0 5.060253 -0.407344 -0.429963 34 7 0 4.120108 0.250365 0.223364 35 1 0 4.895903 -1.147645 -1.194770 36 1 0 3.074958 3.248213 -1.160700 37 1 0 0.958559 -0.263369 -4.751914 38 6 0 2.127005 2.713344 -1.307970 39 1 0 0.067521 3.341092 -1.689043 40 1 0 1.248738 4.649370 -1.885421 41 1 0 1.534705 4.831740 0.545154 42 1 0 0.536610 2.998416 2.825483 43 1 0 1.542135 1.311913 4.775792 44 1 0 0.062167 0.504404 4.277830 45 1 0 2.799625 -0.727789 4.596782 46 1 0 1.800779 -4.794556 0.881495 47 1 0 3.470788 -4.491624 0.407522 48 1 0 1.793480 -2.572633 -3.517893 49 1 0 2.643579 -4.579362 -1.863154 50 1 0 2.678195 0.124752 -4.815350 51 1 0 7.166264 -0.371426 -0.346377 52 1 0 4.220752 1.755755 1.753423 53 1 0 6.947743 1.410781 1.466713 54 1 0 0.449110 1.757082 -3.480888 55 16 0 -0.181922 -0.104517 -0.415310 56 6 0 -0.921929 -1.218666 0.841849 57 1 0 -1.060307 -0.682868 1.781945 58 1 0 -0.285450 -2.084422 1.010180 59 6 0 -2.308741 -1.688981 0.341872 60 1 0 -2.600985 -1.078570 -0.513840 61 7 0 -3.366776 -1.565828 1.341596 62 1 0 -3.377090 -2.238611 2.099131 63 6 0 -2.249574 -3.122669 -0.229160 64 8 0 -1.188028 -3.708991 -0.369745 65 7 0 -3.414224 -3.727566 -0.631069 66 1 0 -3.237910 -4.625505 -1.058120 67 6 0 -4.800429 -3.327671 -0.514178 68 1 0 -5.400772 -4.099430 -1.006081 69 1 0 -5.125150 -3.287243 0.529755 70 6 0 -4.046789 -0.401133 1.666621 71 8 0 -4.770461 -0.369695 2.643764 72 6 0 -3.850320 0.783767 0.732172 73 1 0 -2.788764 1.055106 0.732759 74 1 0 -4.071457 0.456184 -0.288643 75 6 0 -4.700503 1.991977 1.124759 76 1 0 -5.751045 1.703351 1.204551 77 1 0 -4.393399 2.346238 2.109322 78 6 0 -4.576585 3.154870 0.125508 79 1 0 -5.141098 4.002790 0.526438 80 7 0 -5.075901 2.893502 -1.238895 81 1 0 -5.060826 1.905364 -1.472147 82 1 0 -6.025792 3.222162 -1.361343 83 6 0 -3.119315 3.662867 0.029796 84 8 0 -2.728330 3.942057 -1.215508 85 1 0 -3.512646 3.709572 -1.773041 86 8 0 -2.404542 3.808489 0.991841 87 6 0 -5.151623 -1.997134 -1.186031 88 1 0 -6.772930 -2.012310 -0.137041 89 8 0 -6.350546 -1.485091 -0.827754 90 8 0 -4.453777 -1.417147 -1.968610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869279 0.0518602 0.0449143 Leave Link 202 at Fri May 23 04:48:54 2008, MaxMem= 524288000 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: VSTO-6G (5D, 7F) There are 242 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 242 basis functions, 1494 primitive gaussians, 243 cartesian basis functions 133 alpha electrons 133 beta electrons nuclear repulsion energy 3863.2613022890 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 Leave Link 301 at Fri May 23 04:48:54 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) Do NDO integrals. 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. Generate ZINDO/S integrals. NDO Nuclear repulsion= 3342.501699975386 Hartrees. NBasis= 242 RedAO= F NBF= 242 NBsUse= 242 1.00D-04 NBFU= 242 Leave Link 302 at Fri May 23 04:48:55 2008, MaxMem= 524288000 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Fri May 23 04:48:56 2008, MaxMem= 524288000 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. DipDrv: will hold 3 matrices at once. Leave Link 303 at Fri May 23 04:48:56 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri May 23 04:48:58 2008, MaxMem= 524288000 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. IEnd= 226511 IEndB= 226511 NGot= 524288000 MDV= 524137422 LenX= 524137422 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -386.309921404086 DIIS: error= 1.26D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -386.309921404086 IErMin= 1 ErrMin= 1.26D-01 ErrMax= 1.26D-01 EMaxC= 1.00D-01 BMatC= 1.29D+00 BMatP= 1.29D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.46D-02 MaxDP=9.96D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.60D-03 CP: 9.88D-01 E= -387.130768941342 Delta-E= -0.820847537256 Rises=F Damp=T DIIS: error= 4.97D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -387.130768941342 IErMin= 2 ErrMin= 4.97D-02 ErrMax= 4.97D-02 EMaxC= 1.00D-01 BMatC= 5.10D-01 BMatP= 1.29D+00 IDIUse=3 WtCom= 5.03D-01 WtEn= 4.97D-01 Coeff-Com: -0.435D+00 0.144D+01 Coeff-En: 0.196D+00 0.804D+00 Coeff: -0.121D+00 0.112D+01 RMSDP=8.04D-03 MaxDP=5.32D-01 DE=-8.21D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 7.91D-03 CP: 9.85D-01 5.98D-01 E= -387.248093187990 Delta-E= -0.117324246648 Rises=F Damp=F DIIS: error= 4.21D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -387.248093187990 IErMin= 3 ErrMin= 4.21D-02 ErrMax= 4.21D-02 EMaxC= 1.00D-01 BMatC= 4.40D-01 BMatP= 5.10D-01 IDIUse=3 WtCom= 5.79D-01 WtEn= 4.21D-01 Coeff-Com: -0.632D+00 0.990D+00 0.641D+00 Coeff-En: 0.000D+00 0.473D+00 0.527D+00 Coeff: -0.366D+00 0.773D+00 0.593D+00 RMSDP=9.05D-03 MaxDP=7.30D-01 DE=-1.17D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.36D-03 CP: 9.75D-01 1.72D+00 5.75D-01 E= -388.982759507750 Delta-E= -1.734666319760 Rises=F Damp=F DIIS: error= 5.57D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -388.982759507750 IErMin= 3 ErrMin= 4.21D-02 ErrMax= 5.57D-02 EMaxC= 1.00D-01 BMatC= 3.18D-01 BMatP= 4.40D-01 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: -0.218D+00 0.348D+00 0.476D+00 0.394D+00 Coeff-En: 0.000D+00 0.000D+00 0.291D+00 0.709D+00 Coeff: -0.967D-01 0.154D+00 0.373D+00 0.570D+00 RMSDP=6.42D-03 MaxDP=4.29D-01 DE=-1.73D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.37D-03 CP: 9.83D-01 9.89D-01 7.15D-01 4.94D-01 E= -389.630139809206 Delta-E= -0.647380301456 Rises=F Damp=F DIIS: error= 2.91D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -389.630139809206 IErMin= 5 ErrMin= 2.91D-02 ErrMax= 2.91D-02 EMaxC= 1.00D-01 BMatC= 7.86D-02 BMatP= 3.18D-01 IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 Coeff-Com: -0.175D+00 0.203D+00 0.180D+00 0.241D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.193D+00 0.807D+00 Coeff: -0.124D+00 0.144D+00 0.128D+00 0.227D+00 0.625D+00 RMSDP=1.80D-03 MaxDP=1.06D-01 DE=-6.47D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-03 CP: 9.81D-01 1.11D+00 7.29D-01 5.55D-01 9.70D-01 E= -389.789003999073 Delta-E= -0.158864189868 Rises=F Damp=F DIIS: error= 5.72D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -389.789003999073 IErMin= 6 ErrMin= 5.72D-03 ErrMax= 5.72D-03 EMaxC= 1.00D-01 BMatC= 6.35D-03 BMatP= 7.86D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.72D-02 Coeff-Com: -0.101D-02 0.503D-02-0.227D-01 0.412D-01-0.140D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.952D-03 0.474D-02-0.214D-01 0.389D-01-0.132D+00 0.111D+01 RMSDP=1.11D-03 MaxDP=6.82D-02 DE=-1.59D-01 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 6.78D-04 CP: 9.79D-01 1.16D+00 7.21D-01 5.93D-01 9.35D-01 CP: 1.47D+00 E= -389.818030451192 Delta-E= -0.029026452119 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -389.818030451192 IErMin= 7 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 9.76D-04 BMatP= 6.35D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.103D-01-0.112D-01-0.112D-01 0.109D-01 0.512D-01-0.138D+00 Coeff-Com: 0.109D+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: 0.999D-02-0.109D-01-0.109D-01 0.106D-01 0.498D-01-0.134D+00 Coeff: 0.109D+01 RMSDP=9.33D-04 MaxDP=5.41D-02 DE=-2.90D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.54D-04 CP: 9.79D-01 1.19D+00 7.05D-01 6.20D-01 8.88D-01 CP: 1.69D+00 2.04D+00 E= -389.832632274567 Delta-E= -0.014601823375 Rises=F Damp=F DIIS: error= 2.73D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -389.832632274567 IErMin= 7 ErrMin= 2.72D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 9.76D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.173D-02-0.895D-03 0.201D-02-0.574D-02 0.895D-01-0.232D+00 Coeff-Com: 0.415D+00 0.731D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.168D-02-0.871D-03 0.195D-02-0.559D-02 0.870D-01-0.226D+00 Coeff: 0.404D+00 0.738D+00 RMSDP=6.46D-04 MaxDP=3.12D-02 DE=-1.46D-02 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 9.78D-01 1.19D+00 6.92D-01 6.34D-01 8.51D-01 CP: 1.75D+00 2.80D+00 1.77D+00 E= -389.842858235722 Delta-E= -0.010225961155 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -389.842858235722 IErMin= 7 ErrMin= 2.72D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 9.76D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: -0.460D-02 0.569D-02 0.759D-02-0.142D-01 0.462D-01-0.924D-02 Coeff-Com: 0.911D-01-0.986D+00 0.186D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.447D-02 0.553D-02 0.739D-02-0.138D-01 0.449D-01-0.899D-02 Coeff: 0.887D-01-0.959D+00 0.184D+01 RMSDP=1.09D-03 MaxDP=4.92D-02 DE=-1.02D-02 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 6.58D-04 CP: 9.78D-01 1.20D+00 6.71D-01 6.54D-01 7.77D-01 CP: 1.74D+00 3.00D+00 3.00D+00 3.00D+00 E= -389.858672386476 Delta-E= -0.015814150754 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -389.858672386476 IErMin= 7 ErrMin= 2.72D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 8.62D-04 BMatP= 9.76D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.687D-02-0.831D-02 0.656D-04-0.609D-02 0.353D-01-0.488D-01 Coeff-Com: 0.381D+00 0.128D+00-0.177D+01 0.228D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.668D-02-0.808D-02 0.639D-04-0.593D-02 0.343D-01-0.474D-01 Coeff: 0.371D+00 0.124D+00-0.172D+01 0.225D+01 RMSDP=1.32D-03 MaxDP=4.83D-02 DE=-1.58D-02 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 7.67D-04 CP: 9.78D-01 1.21D+00 6.49D-01 6.72D-01 6.77D-01 CP: 1.54D+00 3.00D+00 3.00D+00 3.00D+00 2.37D+00 E= -389.874311601648 Delta-E= -0.015639215172 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -389.874311601648 IErMin=11 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D-01 BMatC= 4.75D-04 BMatP= 8.62D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.684D-02-0.872D-02-0.451D-02 0.324D-03 0.394D-01-0.315D-01 Coeff-Com: -0.120D+00 0.935D+00-0.292D+00-0.166D+01 0.214D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.668D-02-0.851D-02-0.440D-02 0.316D-03 0.385D-01-0.307D-01 Coeff: -0.117D+00 0.912D+00-0.285D+00-0.162D+01 0.211D+01 RMSDP=1.06D-03 MaxDP=3.83D-02 DE=-1.56D-02 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.97D-04 CP: 9.77D-01 1.21D+00 6.36D-01 6.84D-01 5.99D-01 CP: 1.27D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.93D+00 E= -389.882739858481 Delta-E= -0.008428256833 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -389.882739858481 IErMin=12 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 4.75D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.601D-03 0.513D-03-0.170D-02 0.432D-02 0.569D-02 0.530D-01 Coeff-Com: -0.166D+00-0.319D+00 0.122D+01-0.146D+01-0.112D+00 0.178D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.591D-03 0.504D-03-0.167D-02 0.424D-02 0.559D-02 0.521D-01 Coeff: -0.163D+00-0.314D+00 0.120D+01-0.143D+01-0.110D+00 0.176D+01 RMSDP=1.10D-03 MaxDP=3.98D-02 DE=-8.43D-03 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.72D-04 CP: 9.77D-01 1.20D+00 6.28D-01 6.86D-01 5.34D-01 CP: 9.09D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.82D+00 2.51D+00 E= -389.886452997360 Delta-E= -0.003713138879 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -389.886452997360 IErMin=13 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.259D-02 0.300D-02-0.868D-04 0.337D-02-0.122D-02 0.300D-01 Coeff-Com: -0.112D+00-0.143D+00 0.643D+00-0.584D+00-0.234D+00 0.939D+00 Coeff-Com: 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.256D-02 0.297D-02-0.857D-04 0.333D-02-0.120D-02 0.296D-01 Coeff: -0.111D+00-0.141D+00 0.636D+00-0.577D+00-0.232D+00 0.928D+00 Coeff: 0.465D+00 RMSDP=1.45D-04 MaxDP=4.98D-03 DE=-3.71D-03 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.94D-05 CP: 9.77D-01 1.20D+00 6.29D-01 6.88D-01 5.40D-01 CP: 9.57D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.73D+00 2.42D+00 7.43D-01 E= -389.886655058699 Delta-E= -0.000202061339 Rises=F Damp=F DIIS: error= 7.01D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -389.886655058699 IErMin=14 ErrMin= 7.01D-04 ErrMax= 7.01D-04 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03 Coeff-Com: -0.150D-02 0.235D-02-0.810D-03 0.360D-02-0.961D-02 0.459D-03 Coeff-Com: 0.439D-01 0.490D-01-0.234D+00 0.306D+00-0.371D+00 0.790D-01 Coeff-Com: -0.135D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.149D-02 0.233D-02-0.804D-03 0.357D-02-0.954D-02 0.456D-03 Coeff: 0.436D-01 0.487D-01-0.233D+00 0.304D+00-0.368D+00 0.784D-01 Coeff: -0.134D+00 0.127D+01 RMSDP=2.58D-04 MaxDP=9.64D-03 DE=-2.02D-04 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 5.74D-05 CP: 9.77D-01 1.20D+00 6.28D-01 6.88D-01 5.27D-01 CP: 8.77D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.92D+00 2.89D+00 7.82D-01 1.62D+00 E= -389.887041799572 Delta-E= -0.000386740873 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -389.887041799572 IErMin=15 ErrMin= 4.23D-04 ErrMax= 4.23D-04 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 Coeff-Com: 0.208D-03-0.102D-03-0.586D-03 0.746D-03 0.578D-03-0.920D-02 Coeff-Com: 0.204D-01 0.101D-01-0.836D-01 0.159D-01 0.159D+00-0.139D+00 Coeff-Com: -0.379D+00-0.453D+00 0.186D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.207D-03-0.102D-03-0.583D-03 0.742D-03 0.575D-03-0.916D-02 Coeff: 0.203D-01 0.101D-01-0.832D-01 0.159D-01 0.158D+00-0.138D+00 Coeff: -0.378D+00-0.451D+00 0.185D+01 RMSDP=1.75D-04 MaxDP=7.40D-03 DE=-3.87D-04 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.61D-05 CP: 9.77D-01 1.20D+00 6.28D-01 6.89D-01 5.21D-01 CP: 8.33D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 7.59D-01 2.72D+00 2.22D+00 E= -389.887209598476 Delta-E= -0.000167798904 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -389.887209598476 IErMin=16 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.443D-03-0.645D-03-0.414D-03 0.499D-04 0.153D-02 0.523D-02 Coeff-Com: -0.130D-01-0.238D-01 0.120D+00-0.149D+00 0.815D-01 0.532D-01 Coeff-Com: -0.787D-01-0.252D+00 0.514D-01 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.442D-03-0.644D-03-0.413D-03 0.498D-04 0.153D-02 0.522D-02 Coeff: -0.130D-01-0.238D-01 0.120D+00-0.149D+00 0.813D-01 0.531D-01 Coeff: -0.785D-01-0.251D+00 0.513D-01 0.120D+01 RMSDP=6.84D-05 MaxDP=2.47D-03 DE=-1.68D-04 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.99D-05 CP: 9.77D-01 1.20D+00 6.28D-01 6.89D-01 5.20D-01 CP: 8.29D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 6.81D-01 3.00D+00 2.77D+00 CP: 1.52D+00 E= -389.887242341579 Delta-E= -0.000032743103 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -389.887242341579 IErMin=17 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 3.11D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.108D-03-0.124D-03-0.134D-03-0.375D-03-0.776D-03 0.949D-02 Coeff-Com: -0.944D-02-0.572D-01 0.119D+00-0.395D-01-0.783D-01 0.674D-01 Coeff-Com: 0.145D+00-0.160D-01-0.357D+00 0.181D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D-03-0.124D-03-0.134D-03-0.375D-03-0.775D-03 0.947D-02 Coeff: -0.943D-02-0.572D-01 0.119D+00-0.394D-01-0.782D-01 0.673D-01 Coeff: 0.145D+00-0.160D-01-0.356D+00 0.181D+00 0.104D+01 RMSDP=4.12D-05 MaxDP=1.31D-03 DE=-3.27D-05 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 9.77D-01 1.20D+00 6.28D-01 6.89D-01 5.19D-01 CP: 8.20D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 6.73D-01 3.00D+00 3.00D+00 CP: 1.92D+00 1.62D+00 E= -389.887254473419 Delta-E= -0.000012131840 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -389.887254473419 IErMin=18 ErrMin= 9.17D-05 ErrMax= 9.17D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.651D-05-0.244D-04-0.270D-03-0.256D-04-0.824D-03 Coeff-Com: 0.105D-01 0.394D-02-0.471D-01 0.582D-01-0.973D-02-0.418D-01 Coeff-Com: 0.734D-01 0.417D-01-0.356D-01-0.264D+00-0.411D+00 0.162D+01 Coeff: 0.174D-04-0.651D-05-0.244D-04-0.270D-03-0.256D-04-0.824D-03 Coeff: 0.105D-01 0.394D-02-0.471D-01 0.582D-01-0.973D-02-0.418D-01 Coeff: 0.734D-01 0.417D-01-0.356D-01-0.264D+00-0.411D+00 0.162D+01 RMSDP=3.45D-05 MaxDP=1.40D-03 DE=-1.21D-05 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 9.77D-01 1.20D+00 6.28D-01 6.89D-01 5.20D-01 CP: 8.18D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 6.68D-01 3.00D+00 3.00D+00 CP: 2.12D+00 2.38D+00 2.28D+00 E= -389.887262898426 Delta-E= -0.000008425007 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -389.887262898426 IErMin=19 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04-0.130D-04 0.495D-04 0.279D-04 0.906D-03-0.320D-02 Coeff-Com: 0.289D-02 0.159D-01-0.236D-01 0.148D-03 0.316D-01-0.272D-01 Coeff-Com: -0.288D-01-0.210D-01 0.836D-01 0.505D-01-0.243D+00-0.339D+00 Coeff-Com: 0.150D+01 Coeff: -0.154D-04-0.130D-04 0.495D-04 0.279D-04 0.906D-03-0.320D-02 Coeff: 0.289D-02 0.159D-01-0.236D-01 0.148D-03 0.316D-01-0.272D-01 Coeff: -0.288D-01-0.210D-01 0.836D-01 0.505D-01-0.243D+00-0.339D+00 Coeff: 0.150D+01 RMSDP=2.73D-05 MaxDP=1.15D-03 DE=-8.43D-06 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.887266894605 Delta-E= -0.000003996178 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887266894605 IErMin=20 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-04 0.387D-04 0.412D-04 0.434D-04-0.529D-04 0.362D-03 Coeff-Com: -0.399D-02-0.107D-01 0.322D-01-0.256D-01-0.137D-02 0.158D-01 Coeff-Com: -0.997D-02-0.276D-01 0.515D-02 0.133D+00 0.190D+00-0.659D+00 Coeff-Com: -0.253D+00 0.161D+01 Coeff: -0.257D-04 0.387D-04 0.412D-04 0.434D-04-0.529D-04 0.362D-03 Coeff: -0.399D-02-0.107D-01 0.322D-01-0.256D-01-0.137D-02 0.158D-01 Coeff: -0.997D-02-0.276D-01 0.515D-02 0.133D+00 0.190D+00-0.659D+00 Coeff: -0.253D+00 0.161D+01 RMSDP=2.40D-05 MaxDP=1.04D-03 DE=-4.00D-06 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -389.887269304417 Delta-E= -0.000002409812 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887269304417 IErMin=20 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 8.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04 0.211D-04-0.812D-05-0.377D-03 0.380D-03-0.585D-03 Coeff-Com: 0.651D-03-0.299D-02 0.336D-02-0.494D-02 0.112D-02-0.506D-02 Coeff-Com: 0.422D-01-0.343D-01-0.763D-01 0.119D+00 0.156D+00-0.380D+00 Coeff-Com: -0.352D+00 0.153D+01 Coeff: 0.140D-04 0.211D-04-0.812D-05-0.377D-03 0.380D-03-0.585D-03 Coeff: 0.651D-03-0.299D-02 0.336D-02-0.494D-02 0.112D-02-0.506D-02 Coeff: 0.422D-01-0.343D-01-0.763D-01 0.119D+00 0.156D+00-0.380D+00 Coeff: -0.352D+00 0.153D+01 RMSDP=1.54D-05 MaxDP=6.63D-04 DE=-2.41D-06 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 3.19D-06 CP: 1.00D+00 1.63D+00 E= -389.887270250889 Delta-E= -0.000000946472 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270250889 IErMin=20 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.115D-04 0.323D-04-0.921D-03 0.121D-02 0.945D-02 Coeff-Com: -0.198D-01 0.107D-01 0.574D-02-0.112D-01-0.174D-01 0.155D-01 Coeff-Com: 0.391D-01-0.887D-01-0.536D-01 0.133D+00 0.177D+00-0.300D+00 Coeff-Com: -0.621D+00 0.172D+01 Coeff: 0.172D-04-0.115D-04 0.323D-04-0.921D-03 0.121D-02 0.945D-02 Coeff: -0.198D-01 0.107D-01 0.574D-02-0.112D-01-0.174D-01 0.155D-01 Coeff: 0.391D-01-0.887D-01-0.536D-01 0.133D+00 0.177D+00-0.300D+00 Coeff: -0.621D+00 0.172D+01 RMSDP=1.31D-05 MaxDP=5.65D-04 DE=-9.46D-07 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 2.16D+00 1.79D+00 E= -389.887270776338 Delta-E= -0.000000525450 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270776338 IErMin=20 ErrMin= 5.81D-06 ErrMax= 5.81D-06 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-05 0.103D-03-0.431D-03 0.258D-03 0.134D-02-0.224D-02 Coeff-Com: -0.309D-03 0.444D-02-0.321D-02-0.613D-02-0.159D-01 0.338D-01 Coeff-Com: 0.233D-01-0.484D-01-0.852D-01 0.126D+00 0.201D+00-0.448D+00 Coeff-Com: -0.361D+00 0.158D+01 Coeff: -0.421D-05 0.103D-03-0.431D-03 0.258D-03 0.134D-02-0.224D-02 Coeff: -0.309D-03 0.444D-02-0.321D-02-0.613D-02-0.159D-01 0.338D-01 Coeff: 0.233D-01-0.484D-01-0.852D-01 0.126D+00 0.201D+00-0.448D+00 Coeff: -0.361D+00 0.158D+01 RMSDP=7.90D-06 MaxDP=3.34D-04 DE=-5.25D-07 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 2.47D+00 2.11D+00 1.82D+00 E= -389.887270926739 Delta-E= -0.000000150401 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270926739 IErMin=20 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 4.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04 0.135D-03-0.601D-03-0.210D-02 0.536D-02-0.365D-02 Coeff-Com: -0.253D-03 0.185D-02 0.886D-03-0.867D-03-0.893D-02 0.233D-01 Coeff-Com: 0.194D-01-0.444D-01-0.272D-01 0.229D-01 0.280D+00-0.429D+00 Coeff-Com: -0.484D+00 0.165D+01 Coeff: 0.230D-04 0.135D-03-0.601D-03-0.210D-02 0.536D-02-0.365D-02 Coeff: -0.253D-03 0.185D-02 0.886D-03-0.867D-03-0.893D-02 0.233D-01 Coeff: 0.194D-01-0.444D-01-0.272D-01 0.229D-01 0.280D+00-0.429D+00 Coeff: -0.484D+00 0.165D+01 RMSDP=4.02D-06 MaxDP=1.63D-04 DE=-1.50D-07 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 2.62D+00 2.20D+00 2.38D+00 1.91D+00 E= -389.887270959201 Delta-E= -0.000000032462 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270959201 IErMin=20 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 9.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04-0.256D-04 0.316D-03-0.264D-03-0.806D-04 0.245D-04 Coeff-Com: -0.179D-03-0.812D-03 0.450D-02-0.439D-02-0.610D-02-0.855D-03 Coeff-Com: 0.215D-01-0.419D-02-0.409D-01 0.564D-01 0.104D+00-0.276D+00 Coeff-Com: -0.135D+00 0.128D+01 Coeff: 0.258D-04-0.256D-04 0.316D-03-0.264D-03-0.806D-04 0.245D-04 Coeff: -0.179D-03-0.812D-03 0.450D-02-0.439D-02-0.610D-02-0.855D-03 Coeff: 0.215D-01-0.419D-02-0.409D-01 0.564D-01 0.104D+00-0.276D+00 Coeff: -0.135D+00 0.128D+01 RMSDP=9.11D-07 MaxDP=3.18D-05 DE=-3.25D-08 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 2.65D+00 2.20D+00 2.60D+00 2.08D+00 CP: 1.75D+00 E= -389.887270961796 Delta-E= -0.000000002594 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270961796 IErMin=20 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-04 0.305D-03-0.660D-03 0.301D-03 0.201D-03-0.241D-03 Coeff-Com: -0.324D-03 0.508D-03 0.903D-03-0.275D-02-0.926D-02 0.204D-01 Coeff-Com: -0.220D-02-0.285D-01-0.190D-01 0.662D-01 0.115D+00-0.314D+00 Coeff-Com: -0.978D-01 0.127D+01 Coeff: 0.705D-04 0.305D-03-0.660D-03 0.301D-03 0.201D-03-0.241D-03 Coeff: -0.324D-03 0.508D-03 0.903D-03-0.275D-02-0.926D-02 0.204D-01 Coeff: -0.220D-02-0.285D-01-0.190D-01 0.662D-01 0.115D+00-0.314D+00 Coeff: -0.978D-01 0.127D+01 RMSDP=4.41D-07 MaxDP=1.70D-05 DE=-2.59D-09 OVMax= 0.00D+00 Cycle 27 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 2.67D+00 2.19D+00 2.65D+00 2.12D+00 CP: 2.20D+00 1.62D+00 E= -389.887270963127 Delta-E= -0.000000001332 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270963127 IErMin=20 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 7.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.377D-03-0.249D-03 0.456D-04 0.712D-04 0.193D-03 Coeff-Com: -0.935D-03 0.631D-03 0.352D-02-0.261D-02-0.540D-02 0.296D-02 Coeff-Com: 0.933D-02 0.168D-02-0.476D-01 0.348D-01 0.115D+00-0.269D+00 Coeff-Com: -0.493D+00 0.165D+01 Coeff: -0.184D-03 0.377D-03-0.249D-03 0.456D-04 0.712D-04 0.193D-03 Coeff: -0.935D-03 0.631D-03 0.352D-02-0.261D-02-0.540D-02 0.296D-02 Coeff: 0.933D-02 0.168D-02-0.476D-01 0.348D-01 0.115D+00-0.269D+00 Coeff: -0.493D+00 0.165D+01 RMSDP=2.52D-07 MaxDP=1.06D-05 DE=-1.33D-09 OVMax= 0.00D+00 Cycle 28 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 2.68D+00 2.19D+00 2.67D+00 2.14D+00 CP: 2.51D+00 2.17D+00 2.20D+00 E= -389.887270963847 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270963847 IErMin=20 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-04-0.239D-04 0.713D-05-0.200D-04 0.144D-04 0.195D-03 Coeff-Com: -0.544D-03 0.232D-03 0.158D-02-0.204D-02 0.187D-02 0.215D-02 Coeff-Com: -0.772D-03 0.531D-02-0.358D-01 0.341D-01 0.105D+00-0.211D+00 Coeff-Com: -0.366D+00 0.147D+01 Coeff: 0.288D-04-0.239D-04 0.713D-05-0.200D-04 0.144D-04 0.195D-03 Coeff: -0.544D-03 0.232D-03 0.158D-02-0.204D-02 0.187D-02 0.215D-02 Coeff: -0.772D-03 0.531D-02-0.358D-01 0.341D-01 0.105D+00-0.211D+00 Coeff: -0.366D+00 0.147D+01 RMSDP=8.03D-08 MaxDP=7.44D-06 DE=-7.19D-10 OVMax= 0.00D+00 Cycle 29 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 2.67D+00 2.19D+00 2.67D+00 2.12D+00 CP: 2.66D+00 2.40D+00 2.87D+00 1.85D+00 E= -389.887270963973 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270963973 IErMin=20 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 3.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04-0.608D-04 0.262D-04 0.116D-03 0.651D-04-0.340D-03 Coeff-Com: -0.385D-03 0.840D-03 0.979D-03-0.213D-02-0.223D-02 0.557D-02 Coeff-Com: 0.432D-02-0.162D-01-0.627D-02 0.511D-01 0.113D+00-0.400D+00 Coeff-Com: -0.126D-01 0.126D+01 Coeff: 0.335D-04-0.608D-04 0.262D-04 0.116D-03 0.651D-04-0.340D-03 Coeff: -0.385D-03 0.840D-03 0.979D-03-0.213D-02-0.223D-02 0.557D-02 Coeff: 0.432D-02-0.162D-01-0.627D-02 0.511D-01 0.113D+00-0.400D+00 Coeff: -0.126D-01 0.126D+01 RMSDP=5.69D-08 MaxDP=3.10D-06 DE=-1.26D-10 OVMax= 0.00D+00 Cycle 30 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 2.68D+00 2.19D+00 2.67D+00 2.12D+00 CP: 2.70D+00 2.48D+00 3.00D+00 2.39D+00 1.79D+00 E= -389.887270964065 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270964065 IErMin=20 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 6.91D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-05 0.193D-04 0.484D-04-0.131D-03 0.184D-03-0.179D-03 Coeff-Com: -0.243D-03 0.352D-03 0.316D-03-0.210D-02 0.109D-02 0.283D-03 Coeff-Com: 0.300D-02 0.381D-02-0.323D-01 0.241D-01 0.129D+00-0.309D+00 Coeff-Com: -0.293D+00 0.147D+01 Coeff: -0.634D-05 0.193D-04 0.484D-04-0.131D-03 0.184D-03-0.179D-03 Coeff: -0.243D-03 0.352D-03 0.316D-03-0.210D-02 0.109D-02 0.283D-03 Coeff: 0.300D-02 0.381D-02-0.323D-01 0.241D-01 0.129D+00-0.309D+00 Coeff: -0.293D+00 0.147D+01 RMSDP=2.92D-08 MaxDP=1.58D-06 DE=-9.19D-11 OVMax= 0.00D+00 Cycle 31 Pass 1 IDiag 1: RMSU= 5.05D-09 CP: 1.00D+00 2.68D+00 2.19D+00 2.67D+00 2.12D+00 CP: 2.71D+00 2.50D+00 3.00D+00 2.70D+00 2.44D+00 CP: 1.86D+00 E= -389.887270964118 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.887270964118 IErMin=20 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 6.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-05-0.950D-05-0.514D-04 0.896D-04-0.113D-04 0.199D-03 Coeff-Com: -0.776D-03 0.109D-02 0.523D-03-0.168D-02 0.126D-03 0.173D-02 Coeff-Com: 0.245D-03-0.462D-02-0.234D-01 0.635D-01 0.567D-01-0.284D+00 Coeff-Com: -0.252D+00 0.144D+01 Coeff: 0.771D-05-0.950D-05-0.514D-04 0.896D-04-0.113D-04 0.199D-03 Coeff: -0.776D-03 0.109D-02 0.523D-03-0.168D-02 0.126D-03 0.173D-02 Coeff: 0.245D-03-0.462D-02-0.234D-01 0.635D-01 0.567D-01-0.284D+00 Coeff: -0.252D+00 0.144D+01 RMSDP=1.42D-08 MaxDP=8.87D-07 DE=-5.32D-11 OVMax= 0.00D+00 Cycle 32 Pass 1 IDiag 1: RMSU= 3.53D-09 CP: 1.00D+00 2.68D+00 2.19D+00 2.67D+00 2.11D+00 CP: 2.71D+00 2.51D+00 3.00D+00 2.86D+00 2.82D+00 CP: 2.22D+00 1.97D+00 E= -389.887270964115 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.61D-08 at cycle 32 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -389.887270964118 IErMin=20 ErrMin= 1.61D-08 ErrMax= 1.61D-08 EMaxC= 1.00D-01 BMatC= 3.22D-14 BMatP= 1.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.82D-15 Inversion failed. Reducing to 19 matrices. Coeff-Com: -0.865D-05-0.276D-05-0.494D-05 0.202D-03-0.266D-03 0.119D-03 Coeff-Com: 0.684D-04 0.202D-03-0.428D-03-0.744D-04-0.126D-02 0.731D-02 Coeff-Com: -0.581D-02-0.206D-01 0.594D-01 0.662D-01-0.314D+00-0.432D-01 Coeff-Com: 0.125D+01 Coeff: -0.865D-05-0.276D-05-0.494D-05 0.202D-03-0.266D-03 0.119D-03 Coeff: 0.684D-04 0.202D-03-0.428D-03-0.744D-04-0.126D-02 0.731D-02 Coeff: -0.581D-02-0.206D-01 0.594D-01 0.662D-01-0.314D+00-0.432D-01 Coeff: 0.125D+01 RMSDP=5.69D-09 MaxDP=2.84D-07 DE= 2.27D-12 OVMax= 0.00D+00 SCF Done: E(RHF) = -389.887270964 A.U. after 32 cycles Convg = 0.5690D-08 -V/T = 0.9465 S**2 = 0.0000 KE=-7.286825633231D+03 PE=-5.938818503637D-08 EE= 3.554436662351D+03 Leave Link 502 at Fri May 23 04:49:05 2008, MaxMem= 524288000 cpu: 23.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 242 NBasis= 242 NAE= 133 NBE= 133 NFC= 0 NFV= 0 NROrb= 242 NOA= 133 NOB= 133 NVA= 109 NVB= 109 Leave Link 801 at Fri May 23 04:49:06 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state MDV= 524288000 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Would need an additional 801347713 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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: 28994 Iteration 1 Dimension 400 NMult 400 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 400 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 11 New state 4 was old state 5 New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 3 New state 8 was old state 4 New state 9 was old state 16 New state 10 was old state 9 New state 11 was old state 252 New state 12 was old state 134 New state 13 was old state 8 New state 14 was old state 17 New state 15 was old state 226 New state 16 was old state 10 New state 17 was old state 15 New state 19 was old state 13 New state 20 was old state 13 New state 21 was old state 27 New state 22 was old state 32 New state 23 was old state 21 New state 24 was old state 28 New state 25 was old state 33 New state 26 was old state 14 New state 27 was old state 12 New state 28 was old state 27 New state 29 was old state 25 New state 30 was old state 240 New state 31 was old state 374 New state 32 was old state 31 New state 33 was old state 32 New state 34 was old state 297 New state 35 was old state 291 New state 36 was old state 196 New state 37 was old state 19 New state 38 was old state 47 New state 39 was old state 19 New state 40 was old state 47 New state 41 was old state 36 New state 42 was old state 46 New state 43 was old state 58 New state 44 was old state 26 New state 45 was old state 30 New state 46 was old state 30 New state 47 was old state 102 New state 48 was old state 22 New state 49 was old state 55 New state 50 was old state 51 New state 51 was old state 52 New state 52 was old state 20 New state 53 was old state 90 New state 54 was old state 38 New state 55 was old state 24 New state 58 was old state 43 New state 59 was old state 65 New state 60 was old state 82 New state 61 was old state 73 New state 62 was old state 48 New state 63 was old state 60 New state 64 was old state 29 New state 65 was old state 76 New state 66 was old state 35 New state 67 was old state 94 New state 68 was old state 92 New state 69 was old state 83 New state 70 was old state 34 New state 71 was old state 109 New state 72 was old state 49 New state 73 was old state 62 New state 74 was old state 84 New state 75 was old state 53 New state 76 was old state 96 New state 77 was old state 37 New state 78 was old state 41 New state 79 was old state 75 New state 80 was old state 40 New state 81 was old state 50 New state 82 was old state 50 New state 83 was old state 106 New state 84 was old state 42 New state 85 was old state 68 New state 86 was old state 93 New state 87 was old state 129 New state 88 was old state 91 New state 89 was old state 71 New state 90 was old state 154 New state 91 was old state 69 New state 92 was old state 59 New state 93 was old state 54 New state 94 was old state 69 New state 95 was old state 105 New state 96 was old state 77 New state 97 was old state 144 New state 98 was old state 89 New state 99 was old state 89 New state 100 was old state 63 Excitation Energies [eV] at current iteration: Root 1 : 0.424992457879215 Root 2 : 0.966995232842184 Root 3 : 1.152990620224118 Root 4 : 1.476787529441040 Root 5 : 1.492425982310248 Root 6 : 1.504299912051808 Root 7 : 1.513454291163801 Root 8 : 1.690987696902105 Root 9 : 1.831437282289043 Root 10 : 2.323446455465319 Root 11 : 2.539544632623578 Root 12 : 2.690293527979435 Root 13 : 2.707748887431227 Root 14 : 3.022353370171384 Root 15 : 3.165098169315130 Root 16 : 3.168713818453814 Root 17 : 3.214919746180164 Root 18 : 3.228987964280234 Root 19 : 3.280981373854492 Root 20 : 3.301584914953620 Root 21 : 3.412733416423469 Root 22 : 3.490299110734528 Root 23 : 3.515025517730819 Root 24 : 3.612990983678734 Root 25 : 3.651600551814871 Root 26 : 3.689643920147857 Root 27 : 3.690736906751365 Root 28 : 3.740385986373638 Root 29 : 3.789613416443733 Root 30 : 3.794316196787241 Root 31 : 3.844241472542233 Root 32 : 3.866241090266500 Root 33 : 3.915980585917135 Root 34 : 3.985235803805327 Root 35 : 4.017718913810732 Root 36 : 4.063847574556799 Root 37 : 4.115152391592945 Root 38 : 4.133355599306564 Root 39 : 4.145289821214312 Root 40 : 4.163436700828047 Root 41 : 4.181619752327361 Root 42 : 4.204524238951194 Root 43 : 4.250348021756873 Root 44 : 4.261435244945364 Root 45 : 4.266631218635655 Root 46 : 4.279554949530835 Root 47 : 4.332740681932873 Root 48 : 4.407663397684802 Root 49 : 4.480938553386031 Root 50 : 4.488497778746410 Root 51 : 4.508268672418898 Root 52 : 4.609630304947944 Root 53 : 4.629365733942564 Root 54 : 4.666634292348260 Root 55 : 4.680201054869316 Root 56 : 4.767740177615697 Root 57 : 4.768414867227094 Root 58 : 4.810245420538656 Root 59 : 4.815217282285151 Root 60 : 4.864007030622987 Root 61 : 4.939985227664284 Root 62 : 4.944776609353503 Root 63 : 5.013641407497973 Root 64 : 5.020502898016963 Root 65 : 5.026418108758589 Root 66 : 5.041109925317593 Root 67 : 5.093580993787103 Root 68 : 5.113322574881268 Root 69 : 5.124826541612951 Root 70 : 5.172287393803290 Root 71 : 5.241685537682228 Root 72 : 5.245875076675590 Root 73 : 5.250033272100279 Root 74 : 5.284754670421366 Root 75 : 5.298046195557770 Root 76 : 5.299812978824463 Root 77 : 5.311425401466120 Root 78 : 5.362502696769393 Root 79 : 5.363853955880770 Root 80 : 5.460497262630999 Root 81 : 5.544975886176174 Root 82 : 5.546160982494106 Root 83 : 5.565112481265052 Root 84 : 5.569563411071686 Root 85 : 5.581978119779388 Root 86 : 5.644736982946540 Root 87 : 5.655119546959514 Root 88 : 5.675219647554909 Root 89 : 5.722887552893002 Root 90 : 5.770909059781936 Root 91 : 5.779817938544987 Root 92 : 5.807279225404240 Root 93 : 5.841861811771536 Root 94 : 5.855493290494287 Root 95 : 5.872508337862425 Root 96 : 5.890554332644974 Root 97 : 5.902670556679536 Root 98 : 5.948416518088036 Root 99 : 5.957729154547165 Root 100 : 5.981368581834157 Root 101 : 5.997073535719658 Root 102 : 6.002657492519242 Root 103 : 6.011545576668033 Root 104 : 6.023537795012909 Root 105 : 6.048395093369731 Root 106 : 6.073100531688071 Root 107 : 6.074212221533459 Root 108 : 6.098111750919189 Root 109 : 6.125387098653635 Root 110 : 6.163151848736351 Root 111 : 6.173154806293444 Root 112 : 6.177229829349856 Root 113 : 6.215270369545451 Root 114 : 6.229528908433878 Root 115 : 6.252057343627138 Root 116 : 6.256102847416136 Root 117 : 6.266949507912169 Root 118 : 6.282047050053698 Root 119 : 6.301636621224394 Root 120 : 6.338428819006809 Root 121 : 6.348685105820665 Root 122 : 6.359822504095447 Root 123 : 6.370627452290913 Root 124 : 6.371446150520962 Root 125 : 6.391028005749363 Root 126 : 6.394088274324315 Root 127 : 6.427688046069611 Root 128 : 6.450302511574847 Root 129 : 6.473531848891433 Root 130 : 6.474696723813143 Root 131 : 6.487567293817174 Root 132 : 6.494640724198840 Root 133 : 6.548530589306706 Root 134 : 6.575913293725860 Root 135 : 6.583518545711913 Root 136 : 6.603702928660990 Root 137 : 6.614576908873455 Root 138 : 6.670105945312581 Root 139 : 6.690168146428727 Root 140 : 6.698395309418890 Root 141 : 6.727439860099235 Root 142 : 6.741934209373147 Root 143 : 6.745519100762737 Root 144 : 6.748605964188017 Root 145 : 6.751164817659771 Root 146 : 6.772331045333848 Root 147 : 6.785642865506674 Root 148 : 6.806504005508513 Root 149 : 6.825731573301043 Root 150 : 6.842500851752402 Root 151 : 6.854664044775732 Root 152 : 6.857693724582816 Root 153 : 6.882584529975484 Root 154 : 6.913601442069591 Root 155 : 6.923791728855707 Root 156 : 6.959053274469108 Root 157 : 6.984784848516053 Root 158 : 6.993279970156087 Root 159 : 6.996166291690589 Root 160 : 7.000874654930003 Root 161 : 7.017049305636051 Root 162 : 7.051737210481106 Root 163 : 7.058632714660196 Root 164 : 7.071685881149100 Root 165 : 7.075054781337018 Root 166 : 7.084854761996082 Root 167 : 7.102158653721358 Root 168 : 7.113824949315529 Root 169 : 7.116655433715319 Root 170 : 7.120014674754690 Root 171 : 7.147322873626679 Root 172 : 7.161918775277394 Root 173 : 7.163377779917989 Root 174 : 7.173642605596011 Root 175 : 7.180013041060139 Root 176 : 7.195703355784133 Root 177 : 7.221188629665072 Root 178 : 7.255191001154579 Root 179 : 7.265034944054570 Root 180 : 7.280909346793230 Root 181 : 7.286287800849837 Root 182 : 7.305539080145024 Root 183 : 7.325090815404828 Root 184 : 7.335902600940797 Root 185 : 7.338942073324573 Root 186 : 7.340582172300883 Root 187 : 7.368833850766685 Root 188 : 7.383181441772789 Root 189 : 7.390091297559212 Root 190 : 7.404756173873266 Root 191 : 7.417528054439984 Root 192 : 7.420406305692045 Root 193 : 7.440634999527544 Root 194 : 7.452741558164957 Root 195 : 7.461424299028756 Root 196 : 7.474960299934571 Root 197 : 7.477730724501291 Root 198 : 7.492957322933846 Root 199 : 7.496870225962647 Root 200 : 7.509652759843664 Root 201 : 7.513987488574248 Root 202 : 7.519603788959016 Root 203 : 7.522511334716748 Root 204 : 7.539494644434271 Root 205 : 7.559187863701709 Root 206 : 7.572688995701859 Root 207 : 7.579140761369749 Root 208 : 7.600483995686643 Root 209 : 7.608637589926308 Root 210 : 7.613982152689561 Root 211 : 7.615578092762128 Root 212 : 7.620494165108550 Root 213 : 7.623590989697926 Root 214 : 7.648459970263186 Root 215 : 7.660143483082066 Root 216 : 7.661775006684596 Root 217 : 7.685254584652255 Root 218 : 7.723365113061394 Root 219 : 7.726977744055290 Root 220 : 7.738626586200380 Root 221 : 7.743150228335947 Root 222 : 7.752801036756046 Root 223 : 7.762611477243100 Root 224 : 7.766799709981186 Root 225 : 7.778020927206017 Root 226 : 7.795265356764331 Root 227 : 7.804944887330827 Root 228 : 7.820108446665532 Root 229 : 7.846206967382964 Root 230 : 7.864725179757109 Root 231 : 7.870035461904753 Root 232 : 7.879677362558099 Root 233 : 7.885824291249613 Root 234 : 7.891015928836383 Root 235 : 7.903238807518938 Root 236 : 7.905393285698882 Root 237 : 7.914525699255005 Root 238 : 7.925703179820244 Root 239 : 7.927520747655960 Root 240 : 7.933455624434806 Root 241 : 7.940516203051160 Root 242 : 7.955369814292026 Root 243 : 8.002659976799016 Root 244 : 8.008722600261267 Root 245 : 8.010253533498370 Root 246 : 8.016548997670579 Root 247 : 8.030649631738124 Root 248 : 8.040680673493148 Root 249 : 8.046845118808713 Root 250 : 8.051504348290655 Root 251 : 8.058912731103002 Root 252 : 8.067300217400676 Root 253 : 8.070927594901764 Root 254 : 8.080027703725669 Root 255 : 8.100138809028724 Root 256 : 8.104018335127499 Root 257 : 8.113407894320146 Root 258 : 8.121986086865110 Root 259 : 8.133918739343406 Root 260 : 8.152846118448062 Root 261 : 8.174720085426639 Root 262 : 8.190650654489090 Root 263 : 8.198061008206189 Root 264 : 8.203149277650928 Root 265 : 8.207669600377070 Root 266 : 8.213179378810240 Root 267 : 8.222656502844259 Root 268 : 8.226700146560562 Root 269 : 8.235239671833197 Root 270 : 8.244730084156648 Root 271 : 8.249354143806855 Root 272 : 8.255172450698025 Root 273 : 8.257479603996718 Root 274 : 8.263019242619789 Root 275 : 8.266985205417479 Root 276 : 8.281346281556891 Root 277 : 8.284779519123880 Root 278 : 8.289096845689025 Root 279 : 8.297466242140073 Root 280 : 8.304349037660039 Root 281 : 8.310040967445474 Root 282 : 8.315693475665460 Root 283 : 8.316103570989053 Root 284 : 8.323037460195691 Root 285 : 8.332268246970354 Root 286 : 8.347254614403830 Root 287 : 8.355348288595042 Root 288 : 8.361644133731513 Root 289 : 8.392393244774759 Root 290 : 8.401297739191676 Root 291 : 8.430231025571937 Root 292 : 8.440378673260469 Root 293 : 8.459541451277829 Root 294 : 8.462163376529256 Root 295 : 8.468364847940693 Root 296 : 8.477150365583190 Root 297 : 8.490089724762829 Root 298 : 8.508401910581350 Root 299 : 8.535419274810373 Root 300 : 8.546206476191237 Root 301 : 8.549241383007553 Root 302 : 8.560684838334142 Root 303 : 8.575764811027232 Root 304 : 8.594799665535797 Root 305 : 8.596156386936117 Root 306 : 8.607424719596340 Root 307 : 8.631738762089704 Root 308 : 8.637984664506101 Root 309 : 8.692843198923095 Root 310 : 8.695604781335112 Root 311 : 8.711055595691212 Root 312 : 8.713114438179122 Root 313 : 8.729256279806329 Root 314 : 8.731032405407053 Root 315 : 8.741939061504828 Root 316 : 8.744252453489521 Root 317 : 8.745808779830464 Root 318 : 8.762851860548967 Root 319 : 8.772156896937851 Root 320 : 8.780214489490266 Root 321 : 8.796182057086682 Root 322 : 8.804560902518586 Root 323 : 8.804760617968805 Root 324 : 8.821141810899418 Root 325 : 8.822422541340957 Root 326 : 8.830537839957618 Root 327 : 8.834233467259837 Root 328 : 8.841597654201587 Root 329 : 8.855901315399423 Root 330 : 8.865509431757181 Root 331 : 8.868062508145545 Root 332 : 8.905823009682045 Root 333 : 8.907562645661779 Root 334 : 8.922234341040642 Root 335 : 8.928361288439319 Root 336 : 8.941460170796176 Root 337 : 8.943426724514488 Root 338 : 8.949935170593090 Root 339 : 8.959722718360480 Root 340 : 8.980666548650921 Root 341 : 8.981415678256099 Root 342 : 8.998491474816147 Root 343 : 9.010653200399164 Root 344 : 9.022912512246252 Root 345 : 9.025898663442382 Root 346 : 9.035001410092521 Root 347 : 9.046023788768441 Root 348 : 9.054880559274144 Root 349 : 9.064147648960871 Root 350 : 9.072042471438426 Root 351 : 9.088711274689180 Root 352 : 9.120514318715303 Root 353 : 9.128234234120315 Root 354 : 9.170795851747455 Root 355 : 9.190298906197468 Root 356 : 9.207364221338349 Root 357 : 9.234924544562118 Root 358 : 9.236956778740005 Root 359 : 9.242373332683597 Root 360 : 9.267172476398182 Root 361 : 9.290873662251077 Root 362 : 9.299921983223648 Root 363 : 9.303731247591191 Root 364 : 9.312451945811141 Root 365 : 9.338419499020416 Root 366 : 9.338461723875612 Root 367 : 9.345232470754933 Root 368 : 9.354674635239082 Root 369 : 9.362833221003550 Root 370 : 9.365046460305173 Root 371 : 9.367445738372409 Root 372 : 9.370242758767471 Root 373 : 9.376770554137064 Root 374 : 9.413198588941674 Root 375 : 9.451658530905039 Root 376 : 9.457943044031381 Root 377 : 9.483305648586917 Root 378 : 9.511417815222714 Root 379 : 9.571419395547279 Root 380 : 9.579902043991570 Root 381 : 9.611038626361367 Root 382 : 9.657852367761159 Root 383 : 9.683108728336522 Root 384 : 9.692454976373725 Root 385 : 9.739718800022850 Root 386 : 9.765276271822763 Root 387 : 9.785466327874902 Root 388 : 9.791693591144837 Root 389 : 9.836423579582247 Root 390 : 9.870294913724623 Root 391 : 9.898977729326955 Root 392 : 9.902104135434683 Root 393 : 9.920803049215520 Root 394 : 9.939644530866126 Root 395 : 9.943797813103094 Root 396 : 9.961961114963721 Root 397 : 10.019401558002821 Root 398 : 10.096655224919317 Root 399 : 10.164315198691837 Root 400 : 10.242271353706700 Iteration 2 Dimension 800 NMult 800 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Root 1 not converged, maximum delta is 0.005021492758996 Root 2 not converged, maximum delta is 0.001252068042224 Root 3 not converged, maximum delta is 0.170576818957126 Root 4 not converged, maximum delta is 0.219176039084314 Root 5 not converged, maximum delta is 0.167873063334059 Root 6 not converged, maximum delta is 0.099814425580965 Root 7 not converged, maximum delta is 0.026755656038019 New state 8 was old state 9 Root 8 not converged, maximum delta is 0.153361124709317 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.034049486947628 New state 10 was old state 12 Root 10 not converged, maximum delta is 0.328830617581517 Root 11 not converged, maximum delta is 0.142433677009439 New state 12 was old state 10 Root 12 not converged, maximum delta is 0.219020997174844 New state 13 was old state 18 Root 13 not converged, maximum delta is 0.357529854786893 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.017893547118603 Root 15 not converged, maximum delta is 0.124808511538848 New state 16 was old state 14 Root 16 not converged, maximum delta is 0.027571638658178 New state 17 was old state 18 Root 17 not converged, maximum delta is 0.282766682844889 New state 18 was old state 21 Root 18 not converged, maximum delta is 0.384582938098600 New state 19 was old state 16 Root 19 not converged, maximum delta is 0.251602761418428 New state 20 was old state 17 Root 20 not converged, maximum delta is 0.224619134838579 New state 21 was old state 31 Root 21 not converged, maximum delta is 0.191542884401618 New state 22 was old state 36 Root 22 not converged, maximum delta is 0.260934161321908 New state 23 was old state 36 Root 23 not converged, maximum delta is 0.292457484097595 New state 24 was old state 22 Root 24 not converged, maximum delta is 0.211559615468502 New state 25 was old state 28 Root 25 not converged, maximum delta is 0.238377226643407 New state 26 was old state 23 Root 26 not converged, maximum delta is 0.209135992735807 New state 27 was old state 24 Root 27 not converged, maximum delta is 0.121069011330755 New state 28 was old state 25 Root 28 not converged, maximum delta is 0.070025528383998 New state 29 was old state 26 Root 29 not converged, maximum delta is 0.183329362724213 New state 30 was old state 27 Root 30 not converged, maximum delta is 0.141580020231804 New state 31 was old state 30 Root 31 not converged, maximum delta is 0.062523389999101 New state 32 was old state 33 Root 32 not converged, maximum delta is 0.132701926720821 New state 33 was old state 29 Root 33 not converged, maximum delta is 0.080515289564436 New state 34 was old state 37 Root 34 not converged, maximum delta is 0.451164751634768 New state 35 was old state 40 Root 35 not converged, maximum delta is 0.272493844336247 New state 36 was old state 34 Root 36 not converged, maximum delta is 0.054242742470239 New state 37 was old state 32 Root 37 not converged, maximum delta is 0.120473598684585 New state 38 was old state 35 Root 38 not converged, maximum delta is 0.022265139088296 New state 39 was old state 38 Root 39 not converged, maximum delta is 0.126655281874309 New state 40 was old state 42 Root 40 not converged, maximum delta is 0.347940038248332 Root 41 not converged, maximum delta is 0.378293561110247 New state 42 was old state 39 Root 42 not converged, maximum delta is 0.272434706662418 New state 43 was old state 41 Root 43 not converged, maximum delta is 0.143108634502402 New state 44 was old state 43 Root 44 not converged, maximum delta is 0.261563282630810 New state 45 was old state 47 Root 45 not converged, maximum delta is 0.105872446701577 New state 46 was old state 44 Root 46 not converged, maximum delta is 0.038566057326084 New state 47 was old state 45 Root 47 not converged, maximum delta is 0.201442594729160 Root 48 not converged, maximum delta is 0.028134906964414 Root 49 not converged, maximum delta is 0.071501733741033 Root 50 not converged, maximum delta is 0.085198037597457 New state 51 was old state 53 Root 51 not converged, maximum delta is 0.160453839144935 New state 52 was old state 51 Root 52 not converged, maximum delta is 0.165883480151495 New state 53 was old state 52 Root 53 not converged, maximum delta is 0.016747751394134 New state 54 was old state 55 Root 54 not converged, maximum delta is 0.111159093945325 New state 55 was old state 54 Root 55 not converged, maximum delta is 0.028844426102547 New state 56 was old state 59 Root 56 not converged, maximum delta is 0.332325505803441 New state 57 was old state 56 Root 57 not converged, maximum delta is 0.143642305209759 New state 58 was old state 59 Root 58 not converged, maximum delta is 0.355715417374110 New state 59 was old state 57 Root 59 not converged, maximum delta is 0.079288162895782 New state 60 was old state 58 Root 60 not converged, maximum delta is 0.040155157915324 New state 61 was old state 60 Root 61 not converged, maximum delta is 0.059861534312626 New state 62 was old state 71 Root 62 not converged, maximum delta is 0.159890504623300 New state 63 was old state 65 Root 63 not converged, maximum delta is 0.264432110104929 New state 64 was old state 62 Root 64 not converged, maximum delta is 0.069486446097289 New state 65 was old state 68 Root 65 not converged, maximum delta is 0.198429454527284 New state 66 was old state 63 Root 66 not converged, maximum delta is 0.090051750099698 New state 67 was old state 64 Root 67 not converged, maximum delta is 0.228959117467236 New state 68 was old state 66 Root 68 not converged, maximum delta is 0.018652497182419 New state 69 was old state 67 Root 69 not converged, maximum delta is 0.026702488070453 New state 70 was old state 69 Root 70 not converged, maximum delta is 0.069875752813500 New state 71 was old state 70 Root 71 not converged, maximum delta is 0.254633098679404 New state 72 was old state 74 Root 72 not converged, maximum delta is 0.353852428761550 Root 73 not converged, maximum delta is 0.179854390319902 New state 74 was old state 72 Root 74 not converged, maximum delta is 0.047078076277397 New state 75 was old state 76 Root 75 not converged, maximum delta is 0.082543203225832 New state 76 was old state 79 Root 76 not converged, maximum delta is 0.204178423529230 New state 77 was old state 75 Root 77 not converged, maximum delta is 0.152492962810239 New state 78 was old state 77 Root 78 not converged, maximum delta is 0.014017423995900 New state 79 was old state 78 Root 79 not converged, maximum delta is 0.117939640199267 New state 80 was old state 83 Root 80 not converged, maximum delta is 0.183084142079394 New state 81 was old state 88 Root 81 not converged, maximum delta is 0.159029381353635 New state 82 was old state 80 Root 82 not converged, maximum delta is 0.025803288853190 New state 83 was old state 82 Root 83 not converged, maximum delta is 0.341498427252417 New state 84 was old state 81 Root 84 not converged, maximum delta is 0.157176142517077 New state 85 was old state 87 Root 85 not converged, maximum delta is 0.267804781068860 New state 86 was old state 85 Root 86 not converged, maximum delta is 0.371897090149149 New state 87 was old state 84 Root 87 not converged, maximum delta is 0.102016906176662 New state 88 was old state 85 Root 88 not converged, maximum delta is 0.210869656716300 New state 89 was old state 95 Root 89 not converged, maximum delta is 0.184403186285562 New state 90 was old state 89 Root 90 not converged, maximum delta is 0.227733134018008 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.299890207273279 New state 92 was old state 97 Root 92 not converged, maximum delta is 0.213452694660210 New state 93 was old state 97 Root 93 not converged, maximum delta is 0.303177589863524 New state 94 was old state 97 Root 94 not converged, maximum delta is 0.424059237110637 New state 95 was old state 91 Root 95 not converged, maximum delta is 0.239581611099470 New state 96 was old state 92 Root 96 not converged, maximum delta is 0.055812792903920 No map to state 97 New state 98 was old state 93 Root 98 not converged, maximum delta is 0.613686319187083 New state 99 was old state 93 Root 99 not converged, maximum delta is 0.255571965439762 New state 100 was old state 96 Root 100 not converged, maximum delta is 0.407334411544323 Excitation Energies [eV] at current iteration: Root 1 : 0.412799052547167 Change is -0.012193405332048 Root 2 : 0.966926886342138 Change is -0.000068346500046 Root 3 : 0.982259917093346 Change is -0.170730703130772 Root 4 : 1.252813340265787 Change is -0.223974189175253 Root 5 : 1.489904417227722 Change is -0.002521565082526 Root 6 : 1.499071410962493 Change is -0.005228501089315 Root 7 : 1.513108884687543 Change is -0.000345406476257 Root 8 : 1.630773250534491 Change is -0.200664031754552 Root 9 : 1.689630346465580 Change is -0.001357350436525 Root 10 : 1.881794991818867 Change is -0.808498536160569 Root 11 : 1.980404337225042 Change is -0.559140295398536 Root 12 : 2.145909297453854 Change is -0.177537158011465 Root 13 : 2.437783952481591 Change is -0.791204011798644 Root 14 : 2.707086706271711 Change is -0.000662181159516 Root 15 : 2.719148512230986 Change is -0.445949657084145 Root 16 : 2.998653149520162 Change is -0.023700220651222 Root 17 : 3.098623882305370 Change is -0.130364081974864 Root 18 : 3.166483532286390 Change is -0.246249884137078 Root 19 : 3.168733898086220 Change is 0.000020079632407 Root 20 : 3.215991143349734 Change is 0.001071397169570 Root 21 : 3.274404330033808 Change is -0.569837142508424 Root 22 : 3.277997076503181 Change is -0.785850498053618 Root 23 : 3.281919556064040 Change is -0.781928018492759 Root 24 : 3.394277070576265 Change is -0.096022040158264 Root 25 : 3.476638161309814 Change is -0.263747825063824 Root 26 : 3.495451806948064 Change is -0.019573710782755 Root 27 : 3.563307259135895 Change is -0.049683724542838 Root 28 : 3.597891134531428 Change is -0.053709417283443 Root 29 : 3.688077187653534 Change is -0.001566732494322 Root 30 : 3.689691211681641 Change is -0.001045695069724 Root 31 : 3.699473662735485 Change is -0.094842534051755 Root 32 : 3.712995537138875 Change is -0.202985048778259 Root 33 : 3.765920611789880 Change is -0.023692804653853 Root 34 : 3.793378379830614 Change is -0.321774011762331 Root 35 : 3.820193561457964 Change is -0.343243139370082 Root 36 : 3.831980485422168 Change is -0.153255318383159 Root 37 : 3.853267848516442 Change is -0.012973241750058 Root 38 : 3.952447222711040 Change is -0.065271691099693 Root 39 : 4.037193525099653 Change is -0.096162074206911 Root 40 : 4.060073401752533 Change is -0.144450837198662 Root 41 : 4.120158700409480 Change is -0.061461051917881 Root 42 : 4.129746497752596 Change is -0.015543323461717 Root 43 : 4.153718697798579 Change is -0.027901054528782 Root 44 : 4.187568400011178 Change is -0.062779621745695 Root 45 : 4.235992678975585 Change is -0.096748002957288 Root 46 : 4.259146789275276 Change is -0.002288455670088 Root 47 : 4.262650183564314 Change is -0.003981035071342 Root 48 : 4.402846739277069 Change is -0.004816658407733 Root 49 : 4.432049940335170 Change is -0.048888613050861 Root 50 : 4.454078160245702 Change is -0.034419618500707 Root 51 : 4.477050469109764 Change is -0.152315264832801 Root 52 : 4.501749827290951 Change is -0.006518845127947 Root 53 : 4.609382048152476 Change is -0.000248256795469 Root 54 : 4.650910976245281 Change is -0.029290078624035 Root 55 : 4.656765938481747 Change is -0.009868353866513 Root 56 : 4.715378954244390 Change is -0.099838328040762 Root 57 : 4.727425037814428 Change is -0.040315139801269 Root 58 : 4.733226765489218 Change is -0.081990516795933 Root 59 : 4.750471107802687 Change is -0.017943759424407 Root 60 : 4.804893546529326 Change is -0.005351874009330 Root 61 : 4.815095688649126 Change is -0.048911341973861 Root 62 : 4.852223583494499 Change is -0.389461954187728 Root 63 : 4.868057048856139 Change is -0.158361059902450 Root 64 : 4.928665780585854 Change is -0.016110828767648 Root 65 : 4.976247526353553 Change is -0.137075048527714 Root 66 : 5.009701513822169 Change is -0.003939893675805 Root 67 : 5.022636686499331 Change is 0.002133788482367 Root 68 : 5.040246646022342 Change is -0.000863279295250 Root 69 : 5.080709902657697 Change is -0.012871091129405 Root 70 : 5.083993515439306 Change is -0.040833026173645 Root 71 : 5.163409812147442 Change is -0.008877581655849 Root 72 : 5.180911169747246 Change is -0.103843500674121 Root 73 : 5.237653430380287 Change is -0.012379841719993 Root 74 : 5.244180765763642 Change is -0.001694310911949 Root 75 : 5.259665307865309 Change is -0.040147670959153 Root 76 : 5.278435584084893 Change is -0.085418371795877 Root 77 : 5.288327199004457 Change is -0.009718996553314 Root 78 : 5.306542364707862 Change is -0.004883036758258 Root 79 : 5.357579334772431 Change is -0.004923361996961 Root 80 : 5.382741098662471 Change is -0.182371382602580 Root 81 : 5.442109870499964 Change is -0.233109777054945 Root 82 : 5.456934440720785 Change is -0.003562821910214 Root 83 : 5.497706614236096 Change is -0.048454368258011 Root 84 : 5.541081235903115 Change is -0.003894650273059 Root 85 : 5.544136907676142 Change is -0.110982639283372 Root 86 : 5.549008542476776 Change is -0.032969577302611 Root 87 : 5.565186069823371 Change is -0.004377341248314 Root 88 : 5.573491432291800 Change is -0.008486687487587 Root 89 : 5.597254336590741 Change is -0.275254001271684 Root 90 : 5.627848528462897 Change is -0.095039024430105 Root 91 : 5.652672715172463 Change is -0.118236344609473 Root 92 : 5.714169943990401 Change is -0.188500612689134 Root 93 : 5.727672391538424 Change is -0.174998165141111 Root 94 : 5.763168142807261 Change is -0.139502413872275 Root 95 : 5.776687495352760 Change is -0.003130443192226 Root 96 : 5.801007815460181 Change is -0.006271409944059 Root 97 : 5.817870443868903 Root 98 : 5.830010128909756 Change is -0.011851682861780 Root 99 : 5.839058530434772 Change is -0.002803281336764 Root 100 : 5.857914004868564 Change is -0.032640327776409 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 CISAX: IP= 4 NPass= 1 NMax= 200. CISAX will form 200 AO SS matrices at one time. NMat=200 NSing=200. New state 84 was old state 85 New state 85 was old state 84 Excitation Energies [eV] at current iteration: Root 1 : 0.413395408250628 Root 2 : 0.966940696932732 Root 3 : 0.980250452370246 Root 4 : 1.251183275874268 Root 5 : 1.489988026790806 Root 6 : 1.499497788261170 Root 7 : 1.513156224838915 Root 8 : 1.627764580473611 Root 9 : 1.689771806935910 Root 10 : 1.876222914841399 Root 11 : 1.977422237655692 Root 12 : 2.143841722456600 Root 13 : 2.432804957067298 Root 14 : 2.707196216352068 Root 15 : 2.715247767401659 Root 16 : 2.998775888583470 Root 17 : 3.095696674477176 Root 18 : 3.161459065091073 Root 19 : 3.168504735265734 Root 20 : 3.216252272750038 Root 21 : 3.270158859307117 Root 22 : 3.272690647022880 Root 23 : 3.280359964538485 Root 24 : 3.392881721204758 Root 25 : 3.473195153676787 Root 26 : 3.494597871332525 Root 27 : 3.562847475200255 Root 28 : 3.597509551081300 Root 29 : 3.688399814209908 Root 30 : 3.689918438970175 Root 31 : 3.698751340900445 Root 32 : 3.710676849984110 Root 33 : 3.765859864822438 Root 34 : 3.787305013798870 Root 35 : 3.813493956671164 Root 36 : 3.830043527341719 Root 37 : 3.853673805063341 Root 38 : 3.951658236921790 Root 39 : 4.035068047407517 Root 40 : 4.056347476266048 Root 41 : 4.118811936495001 Root 42 : 4.129914535407969 Root 43 : 4.153241554813818 Root 44 : 4.186643013654853 Root 45 : 4.234919003149506 Root 46 : 4.259266851957570 Root 47 : 4.262844150059266 Root 48 : 4.403150933339136 Root 49 : 4.430884023795110 Root 50 : 4.453954035267992 Root 51 : 4.474946467444267 Root 52 : 4.500901469398018 Root 53 : 4.609430305358504 Root 54 : 4.650196659642482 Root 55 : 4.657020566702914 Root 56 : 4.711911895290528 Root 57 : 4.726634336029682 Root 58 : 4.730445281726393 Root 59 : 4.750348304184580 Root 60 : 4.804976090211475 Root 61 : 4.810734833890145 Root 62 : 4.845014836397752 Root 63 : 4.861335283166508 Root 64 : 4.928751398389406 Root 65 : 4.974546233472934 Root 66 : 5.009894115471154 Root 67 : 5.022157170594357 Root 68 : 5.040315139943165 Root 69 : 5.080844504790149 Root 70 : 5.082720390673084 Root 71 : 5.162685464564373 Root 72 : 5.179895196390817 Root 73 : 5.237552232235750 Root 74 : 5.244280309183987 Root 75 : 5.258377052726853 Root 76 : 5.277263772750075 Root 77 : 5.287929879434104 Root 78 : 5.306712087525742 Root 79 : 5.357613769255238 Root 80 : 5.378995530629176 Root 81 : 5.437323106761460 Root 82 : 5.457197302332764 Root 83 : 5.493830642701687 Root 84 : 5.536857824607734 Root 85 : 5.541514953126706 Root 86 : 5.547087846143101 Root 87 : 5.565333982199983 Root 88 : 5.571124129364169 Root 89 : 5.589022577768784 Root 90 : 5.624478228074199 Root 91 : 5.648329387775589 Root 92 : 5.709641831812083 Root 93 : 5.724714961381487 Root 94 : 5.750239492999111 Root 95 : 5.774978317622042 Root 96 : 5.800941044185667 Root 97 : 5.807966988876134 Root 98 : 5.825651983505403 Root 99 : 5.834930957250959 Root 100 : 5.852351765359207 Iteration 2 Dimension 300 NMult 1100 CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001177921012797 Root 5 not converged, maximum delta is 0.002126994392422 Root 6 not converged, maximum delta is 0.002351007470387 Root 7 not converged, maximum delta is 0.001517559888172 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001300752315957 Root 11 not converged, maximum delta is 0.001310687968384 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.001365408287796 Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.030779147741236 Root 19 not converged, maximum delta is 0.020376250028247 Root 20 not converged, maximum delta is 0.003092765576016 Root 21 not converged, maximum delta is 0.011302033899391 Root 22 not converged, maximum delta is 0.011126933495255 Root 23 not converged, maximum delta is 0.004490226100691 Root 24 not converged, maximum delta is 0.001015841457536 Root 25 not converged, maximum delta is 0.008616684919901 Root 26 not converged, maximum delta is 0.007069615703142 Root 27 not converged, maximum delta is 0.002156365798763 Root 28 not converged, maximum delta is 0.001451887975607 Root 29 not converged, maximum delta is 0.060331980660757 Root 30 not converged, maximum delta is 0.044717851745722 Root 31 not converged, maximum delta is 0.001193539914334 Root 32 not converged, maximum delta is 0.003428970945646 Root 33 not converged, maximum delta is 0.001386709238094 Root 34 not converged, maximum delta is 0.002062455547257 Root 35 not converged, maximum delta is 0.001677909265370 Root 36 not converged, maximum delta is 0.001793035272418 Root 37 not converged, maximum delta is 0.001247589012042 Root 38 has converged. Root 39 not converged, maximum delta is 0.002161228402558 Root 40 not converged, maximum delta is 0.002429351947570 Root 41 not converged, maximum delta is 0.005835371028591 Root 42 not converged, maximum delta is 0.004054747857081 Root 43 not converged, maximum delta is 0.003754814479648 Root 44 not converged, maximum delta is 0.001244147951718 Root 45 not converged, maximum delta is 0.001671674466766 Root 46 not converged, maximum delta is 0.001840658495507 Root 47 not converged, maximum delta is 0.002266476225723 Root 48 not converged, maximum delta is 0.001097027832928 Root 49 not converged, maximum delta is 0.001104579283527 Root 50 not converged, maximum delta is 0.002857676549827 Root 51 not converged, maximum delta is 0.003963663668728 Root 52 not converged, maximum delta is 0.005591752517322 Root 53 has converged. Root 54 not converged, maximum delta is 0.002005522901125 Root 55 has converged. Root 56 not converged, maximum delta is 0.006284011831179 Root 57 not converged, maximum delta is 0.004199645399684 Root 58 not converged, maximum delta is 0.007074067674822 Root 59 not converged, maximum delta is 0.005160140200675 Root 60 not converged, maximum delta is 0.025500997389133 Root 61 not converged, maximum delta is 0.036086368851454 Root 62 not converged, maximum delta is 0.002794658709111 Root 63 not converged, maximum delta is 0.003406734661659 Root 64 not converged, maximum delta is 0.002184646189102 Root 65 not converged, maximum delta is 0.001288053958279 Root 66 not converged, maximum delta is 0.001451928208622 Root 67 not converged, maximum delta is 0.002351115341546 Root 68 not converged, maximum delta is 0.001223522969395 Root 69 not converged, maximum delta is 0.018816855132493 Root 70 not converged, maximum delta is 0.014845137162110 Root 71 not converged, maximum delta is 0.010919346887788 Root 72 not converged, maximum delta is 0.010749856688492 Root 73 not converged, maximum delta is 0.003089688763780 Root 74 not converged, maximum delta is 0.002726121293041 Root 75 not converged, maximum delta is 0.001276004667847 Root 76 not converged, maximum delta is 0.010784560922474 Root 77 not converged, maximum delta is 0.008016131450946 Root 78 not converged, maximum delta is 0.001069669292748 Root 79 not converged, maximum delta is 0.007681478442663 Root 80 not converged, maximum delta is 0.007966333167149 Root 81 not converged, maximum delta is 0.001809741096081 Root 82 not converged, maximum delta is 0.002121687542501 Root 83 not converged, maximum delta is 0.002034057899698 Root 84 not converged, maximum delta is 0.012664885283637 Root 85 not converged, maximum delta is 0.014204179451201 Root 86 not converged, maximum delta is 0.016347149524926 Root 87 not converged, maximum delta is 0.005129348615485 Root 88 not converged, maximum delta is 0.014915577273212 Root 89 not converged, maximum delta is 0.012726211165776 Root 90 not converged, maximum delta is 0.006668253082604 Root 91 not converged, maximum delta is 0.005727122741753 Root 92 not converged, maximum delta is 0.010753682389754 Root 93 not converged, maximum delta is 0.012591742731193 Root 94 not converged, maximum delta is 0.004518535130068 Root 95 not converged, maximum delta is 0.001582485010323 Root 96 not converged, maximum delta is 0.009322716603477 Root 97 not converged, maximum delta is 0.015625710458679 Root 98 not converged, maximum delta is 0.029031205899205 Root 99 not converged, maximum delta is 0.019455551707323 Root 100 not converged, maximum delta is 0.007081839230451 Excitation Energies [eV] at current iteration: Root 1 : 0.412674021032874 Change is -0.000721387217754 Root 2 : 0.966927008567819 Change is -0.000013688364913 Root 3 : 0.979354924714746 Change is -0.000895527655501 Root 4 : 1.250312801424686 Change is -0.000870474449581 Root 5 : 1.489899401701555 Change is -0.000088625089251 Root 6 : 1.499009866940010 Change is -0.000487921321160 Root 7 : 1.513108037117858 Change is -0.000048187721056 Root 8 : 1.626875313649675 Change is -0.000889266823936 Root 9 : 1.689617882858477 Change is -0.000153924077433 Root 10 : 1.875135511358136 Change is -0.001087403483263 Root 11 : 1.976660384623150 Change is -0.000761853032543 Root 12 : 2.142982966698207 Change is -0.000858755758392 Root 13 : 2.432129914916174 Change is -0.000675042151125 Root 14 : 2.707084927189333 Change is -0.000111289162735 Root 15 : 2.714449965251619 Change is -0.000797802150040 Root 16 : 2.998329434035300 Change is -0.000446454548171 Root 17 : 3.094829091974623 Change is -0.000867582502553 Root 18 : 3.159957696094644 Change is -0.001501368996429 Root 19 : 3.168135446392010 Change is -0.000369288873724 Root 20 : 3.215639849378586 Change is -0.000612423371452 Root 21 : 3.269353694295182 Change is -0.000805165011935 Root 22 : 3.271916266360607 Change is -0.000774380662273 Root 23 : 3.279647681553739 Change is -0.000712282984746 Root 24 : 3.392138450191297 Change is -0.000743271013460 Root 25 : 3.472204331744247 Change is -0.000990821932540 Root 26 : 3.493872679341437 Change is -0.000725191991088 Root 27 : 3.562186791505638 Change is -0.000660683694617 Root 28 : 3.596871848678869 Change is -0.000637702402431 Root 29 : 3.688016164563634 Change is -0.000383649646274 Root 30 : 3.689667088108253 Change is -0.000251350861922 Root 31 : 3.698338300677789 Change is -0.000413040222655 Root 32 : 3.709904035227280 Change is -0.000772814756831 Root 33 : 3.765203187952306 Change is -0.000656676870132 Root 34 : 3.786674035398642 Change is -0.000630978400228 Root 35 : 3.812418805235205 Change is -0.001075151435959 Root 36 : 3.829539397428484 Change is -0.000504129913235 Root 37 : 3.853035483861615 Change is -0.000638321201727 Root 38 : 3.951222907447274 Change is -0.000435329474516 Root 39 : 4.034306016489606 Change is -0.000762030917911 Root 40 : 4.055279121676999 Change is -0.001068354589048 Root 41 : 4.117974014735124 Change is -0.000837921759876 Root 42 : 4.129726929009260 Change is -0.000187606398708 Root 43 : 4.152585008524972 Change is -0.000656546288846 Root 44 : 4.185948169581927 Change is -0.000694844072926 Root 45 : 4.234130242390675 Change is -0.000788760758831 Root 46 : 4.259128948715888 Change is -0.000137903241682 Root 47 : 4.262537714138181 Change is -0.000306435921084 Root 48 : 4.402751180657526 Change is -0.000399752681610 Root 49 : 4.430074595402368 Change is -0.000809428392742 Root 50 : 4.453264517789252 Change is -0.000689517478739 Root 51 : 4.474025798536844 Change is -0.000920668907424 Root 52 : 4.500151804899999 Change is -0.000749664498019 Root 53 : 4.609378856657033 Change is -0.000051448701471 Root 54 : 4.649530030735650 Change is -0.000666628906832 Root 55 : 4.656695182493856 Change is -0.000325384209059 Root 56 : 4.710928057783310 Change is -0.000983837507218 Root 57 : 4.725948009455172 Change is -0.000686326574509 Root 58 : 4.730029593111779 Change is -0.000415688614614 Root 59 : 4.749985915845986 Change is -0.000362388338593 Root 60 : 4.804686320582438 Change is -0.000289769629037 Root 61 : 4.809112437903560 Change is -0.001622395986585 Root 62 : 4.843864001394051 Change is -0.001150835003702 Root 63 : 4.859744354623462 Change is -0.001590928543045 Root 64 : 4.928236239960211 Change is -0.000515158429195 Root 65 : 4.973920320961225 Change is -0.000625912511709 Root 66 : 5.009601454272603 Change is -0.000292661198552 Root 67 : 5.021532771630027 Change is -0.000624398964331 Root 68 : 5.040230582533533 Change is -0.000084557409633 Root 69 : 5.080548047826851 Change is -0.000296456963298 Root 70 : 5.081853251007309 Change is -0.000867139665775 Root 71 : 5.162090192818760 Change is -0.000595271745613 Root 72 : 5.179357937887568 Change is -0.000537258503249 Root 73 : 5.237289054668421 Change is -0.000263177567329 Root 74 : 5.244113249748779 Change is -0.000167059435208 Root 75 : 5.257625891654202 Change is -0.000751161072652 Root 76 : 5.276602656023115 Change is -0.000661116726960 Root 77 : 5.287409423735941 Change is -0.000520455698164 Root 78 : 5.306476740425128 Change is -0.000235347100614 Root 79 : 5.356900104748927 Change is -0.000713664506311 Root 80 : 5.377984296306998 Change is -0.001011234322178 Root 81 : 5.436178414590178 Change is -0.001144692171282 Root 82 : 5.456755637029848 Change is -0.000441665302917 Root 83 : 5.492896033704722 Change is -0.000934608996966 Root 84 : 5.535104087302231 Change is -0.001753737305503 Root 85 : 5.541012359978700 Change is -0.000502593148006 Root 86 : 5.546252041238622 Change is -0.000835804904478 Root 87 : 5.565004546914444 Change is -0.000329435285539 Root 88 : 5.570144374980613 Change is -0.000979754383557 Root 89 : 5.587456060611457 Change is -0.001566517157327 Root 90 : 5.623462976177231 Change is -0.001015251896968 Root 91 : 5.647294045854344 Change is -0.001035341921245 Root 92 : 5.708434096681634 Change is -0.001207735130449 Root 93 : 5.723903292040929 Change is -0.000811669340558 Root 94 : 5.748003663291762 Change is -0.002235829707348 Root 95 : 5.774215003369801 Change is -0.000763314252240 Root 96 : 5.800168029519754 Change is -0.000773014665914 Root 97 : 5.806452262258487 Change is -0.001514726617647 Root 98 : 5.824093162486773 Change is -0.001558821018630 Root 99 : 5.834083281756188 Change is -0.000847675494772 Root 100 : 5.851144773600621 Change is -0.001206991758585 Iteration 3 Dimension 387 NMult 1187 CISAX: IP= 4 NPass= 1 NMax= 87. CISAX will form 87 AO SS matrices at one time. NMat= 87 NSing= 87. 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 not converged, maximum delta is 0.001410530186367 Root 30 not converged, maximum delta is 0.001054295489292 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 not converged, maximum delta is 0.001687491977694 Root 57 not converged, maximum delta is 0.015396491693364 Root 58 not converged, maximum delta is 0.014528111055872 Root 59 not converged, maximum delta is 0.002774786159874 Root 60 not converged, maximum delta is 0.008593719374514 Root 61 not converged, maximum delta is 0.012333939877967 Root 62 has converged. Root 63 not converged, maximum delta is 0.001066513148695 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.001242544748648 Root 68 has converged. Root 69 not converged, maximum delta is 0.002345621526107 Root 70 not converged, maximum delta is 0.001873724170916 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 0.001403791999626 Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.001695808175584 Root 85 has converged. Root 86 not converged, maximum delta is 0.001269714179921 Root 87 has converged. Root 88 not converged, maximum delta is 0.001892502385955 Root 89 not converged, maximum delta is 0.001775356318148 Root 90 not converged, maximum delta is 0.001600957092500 Root 91 not converged, maximum delta is 0.001584376382080 Root 92 not converged, maximum delta is 0.001719419988138 Root 93 not converged, maximum delta is 0.001919337283222 Root 94 not converged, maximum delta is 0.003109919890526 Root 95 has converged. Root 96 not converged, maximum delta is 0.001019870264314 Root 97 not converged, maximum delta is 0.002046687737035 Root 98 not converged, maximum delta is 0.003681110441318 Root 99 not converged, maximum delta is 0.002669107809555 Root 100 not converged, maximum delta is 0.001611340312342 Excitation Energies [eV] at current iteration: Root 1 : 0.412672842705554 Change is -0.000001178327320 Root 2 : 0.966926925445466 Change is -0.000000083122353 Root 3 : 0.979350685590439 Change is -0.000004239124307 Root 4 : 1.250306088761993 Change is -0.000006712662694 Root 5 : 1.489898098188890 Change is -0.000001303512665 Root 6 : 1.499005564606096 Change is -0.000004302333914 Root 7 : 1.513107165746499 Change is -0.000000871371359 Root 8 : 1.626866652933451 Change is -0.000008660716223 Root 9 : 1.689616227332153 Change is -0.000001655526324 Root 10 : 1.875089117828598 Change is -0.000046393529538 Root 11 : 1.976645689571529 Change is -0.000014695051621 Root 12 : 2.142975605664036 Change is -0.000007361034171 Root 13 : 2.432127170022625 Change is -0.000002744893549 Root 14 : 2.707083251614827 Change is -0.000001675574507 Root 15 : 2.714399018890676 Change is -0.000050946360943 Root 16 : 2.998325965947136 Change is -0.000003468088163 Root 17 : 3.094821350902001 Change is -0.000007741072622 Root 18 : 3.159925699734255 Change is -0.000031996360389 Root 19 : 3.168132868869697 Change is -0.000002577522313 Root 20 : 3.215633043772000 Change is -0.000006805606587 Root 21 : 3.269331183883047 Change is -0.000022510412135 Root 22 : 3.271898327389543 Change is -0.000017938971064 Root 23 : 3.279639447159223 Change is -0.000008234394517 Root 24 : 3.392126254583377 Change is -0.000012195607921 Root 25 : 3.472185161354171 Change is -0.000019170390077 Root 26 : 3.493863079605274 Change is -0.000009599736163 Root 27 : 3.562178423317126 Change is -0.000008368188512 Root 28 : 3.596863704061119 Change is -0.000008144617750 Root 29 : 3.688010503258537 Change is -0.000005661305097 Root 30 : 3.689661445096216 Change is -0.000005643012038 Root 31 : 3.698325256114779 Change is -0.000013044563010 Root 32 : 3.709891168960680 Change is -0.000012866266599 Root 33 : 3.765191559704215 Change is -0.000011628248091 Root 34 : 3.786617400419502 Change is -0.000056634979140 Root 35 : 3.812371334477360 Change is -0.000047470757845 Root 36 : 3.829507113439883 Change is -0.000032283988602 Root 37 : 3.853022464467750 Change is -0.000013019393865 Root 38 : 3.951218490595846 Change is -0.000004416851428 Root 39 : 4.034154362600216 Change is -0.000151653889390 Root 40 : 4.055226556973113 Change is -0.000052564703886 Root 41 : 4.117949999375771 Change is -0.000024015359354 Root 42 : 4.129717541366922 Change is -0.000009387642338 Root 43 : 4.152560706411633 Change is -0.000024302113339 Root 44 : 4.185927371187307 Change is -0.000020798394620 Root 45 : 4.234102257219895 Change is -0.000027985170780 Root 46 : 4.259124436700025 Change is -0.000004512015862 Root 47 : 4.262527596203584 Change is -0.000010117934598 Root 48 : 4.402741785014434 Change is -0.000009395643092 Root 49 : 4.430049277330593 Change is -0.000025318071775 Root 50 : 4.453251289032363 Change is -0.000013228756889 Root 51 : 4.473974601078933 Change is -0.000051197457910 Root 52 : 4.500110464384206 Change is -0.000041340515793 Root 53 : 4.609377569759921 Change is -0.000001286897112 Root 54 : 4.649486179206754 Change is -0.000043851528896 Root 55 : 4.656679753683529 Change is -0.000015428810326 Root 56 : 4.710866482833357 Change is -0.000061574949954 Root 57 : 4.725807999579001 Change is -0.000140009876171 Root 58 : 4.729662578899018 Change is -0.000367014212761 Root 59 : 4.749916812318857 Change is -0.000069103527129 Root 60 : 4.804656312103462 Change is -0.000030008478976 Root 61 : 4.808779895065567 Change is -0.000332542837993 Root 62 : 4.843811544181442 Change is -0.000052457212609 Root 63 : 4.859628662200591 Change is -0.000115692422872 Root 64 : 4.928217679977020 Change is -0.000018559983191 Root 65 : 4.973896514380608 Change is -0.000023806580617 Root 66 : 5.009592217231234 Change is -0.000009237041368 Root 67 : 5.021479377558920 Change is -0.000053394071107 Root 68 : 5.040226648380846 Change is -0.000003934152686 Root 69 : 5.080541133357792 Change is -0.000006914469059 Root 70 : 5.081801420787452 Change is -0.000051830219856 Root 71 : 5.162059747558716 Change is -0.000030445260044 Root 72 : 5.179330537256527 Change is -0.000027400631042 Root 73 : 5.237269801016232 Change is -0.000019253652189 Root 74 : 5.244105162620015 Change is -0.000008087128764 Root 75 : 5.257581427274872 Change is -0.000044464379330 Root 76 : 5.276564292714824 Change is -0.000038363308291 Root 77 : 5.287380925835132 Change is -0.000028497900808 Root 78 : 5.306470862353891 Change is -0.000005878071237 Root 79 : 5.356877830547365 Change is -0.000022274201563 Root 80 : 5.377911266726397 Change is -0.000073029580602 Root 81 : 5.436051842349196 Change is -0.000126572240983 Root 82 : 5.456737745128766 Change is -0.000017891901082 Root 83 : 5.492850372950041 Change is -0.000045660754681 Root 84 : 5.534899788262003 Change is -0.000204299040227 Root 85 : 5.541001315562238 Change is -0.000011044416462 Root 86 : 5.546214407960197 Change is -0.000037633278426 Root 87 : 5.564985428715358 Change is -0.000019118199086 Root 88 : 5.570073627277613 Change is -0.000070747703000 Root 89 : 5.587274351813775 Change is -0.000181708797681 Root 90 : 5.623366184550446 Change is -0.000096791626784 Root 91 : 5.647174410809122 Change is -0.000119635045222 Root 92 : 5.708303681364134 Change is -0.000130415317500 Root 93 : 5.723840786073705 Change is -0.000062505967224 Root 94 : 5.747702469123283 Change is -0.000301194168480 Root 95 : 5.774177269950792 Change is -0.000037733419009 Root 96 : 5.800127601950594 Change is -0.000040427569159 Root 97 : 5.806205713135662 Change is -0.000246549122825 Root 98 : 5.823894453406364 Change is -0.000198709080409 Root 99 : 5.833974031658456 Change is -0.000109250097733 Root 100 : 5.850950786906123 Change is -0.000193986694499 Iteration 4 Dimension 414 NMult 1214 CISAX: IP= 4 NPass= 1 NMax= 27. CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27. 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 not converged, maximum delta is 0.002227211131037 Root 99 not converged, maximum delta is 0.002115305611997 Root 100 not converged, maximum delta is 0.002276136923035 Excitation Energies [eV] at current iteration: Root 1 : 0.412672765197121 Change is -0.000000077508433 Root 2 : 0.966926914827270 Change is -0.000000010618195 Root 3 : 0.979350621286088 Change is -0.000000064304351 Root 4 : 1.250306051627217 Change is -0.000000037134776 Root 5 : 1.489898094373059 Change is -0.000000003815832 Root 6 : 1.499005533579623 Change is -0.000000031026473 Root 7 : 1.513107160872869 Change is -0.000000004873630 Root 8 : 1.626865655955183 Change is -0.000000996978269 Root 9 : 1.689616199899599 Change is -0.000000027432554 Root 10 : 1.875088798810959 Change is -0.000000319017639 Root 11 : 1.976645532215393 Change is -0.000000157356135 Root 12 : 2.142974948967228 Change is -0.000000656696808 Root 13 : 2.432126951553179 Change is -0.000000218469446 Root 14 : 2.707083210011654 Change is -0.000000041603172 Root 15 : 2.714398683659471 Change is -0.000000335231204 Root 16 : 2.998325773814072 Change is -0.000000192133065 Root 17 : 3.094821034923009 Change is -0.000000315978992 Root 18 : 3.159925016875475 Change is -0.000000682858780 Root 19 : 3.168132848671195 Change is -0.000000020198502 Root 20 : 3.215632970463604 Change is -0.000000073308395 Root 21 : 3.269330933267040 Change is -0.000000250616006 Root 22 : 3.271898156291460 Change is -0.000000171098083 Root 23 : 3.279639404794928 Change is -0.000000042364295 Root 24 : 3.392126178810448 Change is -0.000000075772928 Root 25 : 3.472184614293304 Change is -0.000000547060867 Root 26 : 3.493862873226819 Change is -0.000000206378455 Root 27 : 3.562178319841849 Change is -0.000000103475277 Root 28 : 3.596863599491559 Change is -0.000000104569560 Root 29 : 3.688010310057196 Change is -0.000000193201341 Root 30 : 3.689661211904987 Change is -0.000000233191228 Root 31 : 3.698325206342607 Change is -0.000000049772173 Root 32 : 3.709891026910864 Change is -0.000000142049815 Root 33 : 3.765191465155037 Change is -0.000000094549177 Root 34 : 3.786617226826390 Change is -0.000000173593112 Root 35 : 3.812371007693328 Change is -0.000000326784032 Root 36 : 3.829507029951690 Change is -0.000000083488193 Root 37 : 3.853022271027411 Change is -0.000000193440339 Root 38 : 3.951218307565208 Change is -0.000000183030638 Root 39 : 4.034152496271814 Change is -0.000001866328402 Root 40 : 4.055224704942376 Change is -0.000001852030737 Root 41 : 4.117949481898077 Change is -0.000000517477694 Root 42 : 4.129717409570989 Change is -0.000000131795933 Root 43 : 4.152559920076312 Change is -0.000000786335320 Root 44 : 4.185927014157348 Change is -0.000000357029959 Root 45 : 4.234101357964354 Change is -0.000000899255541 Root 46 : 4.259124357736733 Change is -0.000000078963293 Root 47 : 4.262527314735790 Change is -0.000000281467794 Root 48 : 4.402741417076506 Change is -0.000000367937929 Root 49 : 4.430048370063553 Change is -0.000000907267039 Root 50 : 4.453251030125847 Change is -0.000000258906515 Root 51 : 4.473973836705585 Change is -0.000000764373349 Root 52 : 4.500109261246150 Change is -0.000001203138056 Root 53 : 4.609377525670943 Change is -0.000000044088978 Root 54 : 4.649484482336790 Change is -0.000001696869964 Root 55 : 4.656679363186337 Change is -0.000000390497193 Root 56 : 4.710861565577401 Change is -0.000004917255955 Root 57 : 4.725802948173861 Change is -0.000005051405141 Root 58 : 4.729651386464710 Change is -0.000011192434308 Root 59 : 4.749913828790557 Change is -0.000002983528300 Root 60 : 4.804654490838344 Change is -0.000001821265118 Root 61 : 4.808762781902311 Change is -0.000017113163256 Root 62 : 4.843810491182515 Change is -0.000001052998926 Root 63 : 4.859611382226436 Change is -0.000017279974155 Root 64 : 4.928216302556855 Change is -0.000001377420165 Root 65 : 4.973895792992377 Change is -0.000000721388232 Root 66 : 5.009592064569252 Change is -0.000000152661983 Root 67 : 5.021476000590813 Change is -0.000003376968107 Root 68 : 5.040226483789805 Change is -0.000000164591042 Root 69 : 5.080534080347257 Change is -0.000007053010535 Root 70 : 5.081796596522683 Change is -0.000004824264770 Root 71 : 5.162057696507108 Change is -0.000002051051609 Root 72 : 5.179328685300992 Change is -0.000001851955535 Root 73 : 5.237269011318981 Change is -0.000000789697251 Root 74 : 5.244104956000244 Change is -0.000000206619770 Root 75 : 5.257579549184605 Change is -0.000001878090267 Root 76 : 5.276562579507333 Change is -0.000001713207491 Root 77 : 5.287380043138224 Change is -0.000000882696908 Root 78 : 5.306470289697937 Change is -0.000000572655955 Root 79 : 5.356876452966539 Change is -0.000001377580826 Root 80 : 5.377904932470321 Change is -0.000006334256075 Root 81 : 5.436030999370719 Change is -0.000020842978476 Root 82 : 5.456736402717286 Change is -0.000001342411481 Root 83 : 5.492844892591246 Change is -0.000005480358795 Root 84 : 5.534874503694368 Change is -0.000025284567635 Root 85 : 5.541000307483078 Change is -0.000001008079159 Root 86 : 5.546206994522851 Change is -0.000007413437345 Root 87 : 5.564983877440519 Change is -0.000001551274839 Root 88 : 5.570064530390664 Change is -0.000009096886948 Root 89 : 5.587249522687480 Change is -0.000024829126295 Root 90 : 5.623346599465743 Change is -0.000019585084703 Root 91 : 5.647143059115300 Change is -0.000031351693822 Root 92 : 5.708279285747154 Change is -0.000024395616980 Root 93 : 5.723827817994756 Change is -0.000012968078949 Root 94 : 5.747662375002380 Change is -0.000040094120902 Root 95 : 5.774169820727038 Change is -0.000007449223754 Root 96 : 5.800112051854482 Change is -0.000015550096113 Root 97 : 5.806164689897748 Change is -0.000041023237915 Root 98 : 5.823804818684673 Change is -0.000089634721691 Root 99 : 5.833929343899746 Change is -0.000044687758709 Root 100 : 5.850855717642115 Change is -0.000095069264008 Iteration 5 Dimension 417 NMult 1217 CISAX: IP= 1 NPass= 1 NMax= 3. CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3. 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 not converged, maximum delta is 0.001278299566197 Root 97 has converged. Root 98 not converged, maximum delta is 0.004876085700081 Root 99 not converged, maximum delta is 0.002508806841217 Root 100 not converged, maximum delta is 0.004347586633183 Excitation Energies [eV] at current iteration: Root 1 : 0.412672750211657 Change is -0.000000014985463 Root 2 : 0.966926912600658 Change is -0.000000002226612 Root 3 : 0.979350618483588 Change is -0.000000002802499 Root 4 : 1.250306051134666 Change is -0.000000000492552 Root 5 : 1.489898093970882 Change is -0.000000000402177 Root 6 : 1.499005533489040 Change is -0.000000000090583 Root 7 : 1.513107160612924 Change is -0.000000000259946 Root 8 : 1.626865625857164 Change is -0.000000030098019 Root 9 : 1.689616199670630 Change is -0.000000000228969 Root 10 : 1.875088792498082 Change is -0.000000006312877 Root 11 : 1.976645532161105 Change is -0.000000000054288 Root 12 : 2.142974931199294 Change is -0.000000017767934 Root 13 : 2.432126939820342 Change is -0.000000011732837 Root 14 : 2.707083207941594 Change is -0.000000002070060 Root 15 : 2.714398664317353 Change is -0.000000019342118 Root 16 : 2.998325762320484 Change is -0.000000011493588 Root 17 : 3.094821023581657 Change is -0.000000011341352 Root 18 : 3.159925008707032 Change is -0.000000008168443 Root 19 : 3.168132846994247 Change is -0.000000001676948 Root 20 : 3.215632969875568 Change is -0.000000000588037 Root 21 : 3.269330922978207 Change is -0.000000010288833 Root 22 : 3.271898154080874 Change is -0.000000002210586 Root 23 : 3.279639402676706 Change is -0.000000002118222 Root 24 : 3.392126176405887 Change is -0.000000002404561 Root 25 : 3.472184602506254 Change is -0.000000011787050 Root 26 : 3.493862870496383 Change is -0.000000002730435 Root 27 : 3.562178318505211 Change is -0.000000001336638 Root 28 : 3.596863598449198 Change is -0.000000001042361 Root 29 : 3.688010309678622 Change is -0.000000000378574 Root 30 : 3.689661211359274 Change is -0.000000000545713 Root 31 : 3.698325201177549 Change is -0.000000005165057 Root 32 : 3.709891026374683 Change is -0.000000000536182 Root 33 : 3.765191462914990 Change is -0.000000002240047 Root 34 : 3.786617222419161 Change is -0.000000004407228 Root 35 : 3.812371005230809 Change is -0.000000002462519 Root 36 : 3.829507029153455 Change is -0.000000000798235 Root 37 : 3.853022269145306 Change is -0.000000001882106 Root 38 : 3.951218272727531 Change is -0.000000034837677 Root 39 : 4.034152491834538 Change is -0.000000004437276 Root 40 : 4.055224680177730 Change is -0.000000024764646 Root 41 : 4.117949464803861 Change is -0.000000017094216 Root 42 : 4.129717407598891 Change is -0.000000001972098 Root 43 : 4.152559916918642 Change is -0.000000003157670 Root 44 : 4.185927013255418 Change is -0.000000000901930 Root 45 : 4.234101309291599 Change is -0.000000048672754 Root 46 : 4.259124355705661 Change is -0.000000002031071 Root 47 : 4.262527312009282 Change is -0.000000002726509 Root 48 : 4.402741413484869 Change is -0.000000003591636 Root 49 : 4.430048337651586 Change is -0.000000032411967 Root 50 : 4.453251024254169 Change is -0.000000005871679 Root 51 : 4.473973827898766 Change is -0.000000008806818 Root 52 : 4.500109241820378 Change is -0.000000019425772 Root 53 : 4.609377519012082 Change is -0.000000006658861 Root 54 : 4.649484470697129 Change is -0.000000011639662 Root 55 : 4.656679308307906 Change is -0.000000054878431 Root 56 : 4.710861450072374 Change is -0.000000115505027 Root 57 : 4.725802927781353 Change is -0.000000020392508 Root 58 : 4.729651325044533 Change is -0.000000061420177 Root 59 : 4.749913813687440 Change is -0.000000015103117 Root 60 : 4.804654472227674 Change is -0.000000018610670 Root 61 : 4.808762778980281 Change is -0.000000002922030 Root 62 : 4.843810472429411 Change is -0.000000018753105 Root 63 : 4.859610207747926 Change is -0.000001174478510 Root 64 : 4.928216085144023 Change is -0.000000217412832 Root 65 : 4.973895725084222 Change is -0.000000067908155 Root 66 : 5.009592058392641 Change is -0.000000006176611 Root 67 : 5.021475976928533 Change is -0.000000023662280 Root 68 : 5.040226479486482 Change is -0.000000004303322 Root 69 : 5.080534040901449 Change is -0.000000039445808 Root 70 : 5.081796561887670 Change is -0.000000034635012 Root 71 : 5.162057486061469 Change is -0.000000210445639 Root 72 : 5.179328537014793 Change is -0.000000148286199 Root 73 : 5.237269005550389 Change is -0.000000005768591 Root 74 : 5.244104910626121 Change is -0.000000045374123 Root 75 : 5.257579211009612 Change is -0.000000338174993 Root 76 : 5.276562437132162 Change is -0.000000142375171 Root 77 : 5.287380011458830 Change is -0.000000031679395 Root 78 : 5.306470270438015 Change is -0.000000019259922 Root 79 : 5.356876279599422 Change is -0.000000173367117 Root 80 : 5.377904863374308 Change is -0.000000069096013 Root 81 : 5.436029678437862 Change is -0.000001320932857 Root 82 : 5.456736364470291 Change is -0.000000038246994 Root 83 : 5.492844504792146 Change is -0.000000387799101 Root 84 : 5.534874171566853 Change is -0.000000332127515 Root 85 : 5.541000260862326 Change is -0.000000046620752 Root 86 : 5.546206778620212 Change is -0.000000215902640 Root 87 : 5.564983729803791 Change is -0.000000147636729 Root 88 : 5.570064218260825 Change is -0.000000312129840 Root 89 : 5.587246174251110 Change is -0.000003348436370 Root 90 : 5.623344871119124 Change is -0.000001728346619 Root 91 : 5.647141683869021 Change is -0.000001375246279 Root 92 : 5.708278682618193 Change is -0.000000603128962 Root 93 : 5.723827681840660 Change is -0.000000136154096 Root 94 : 5.747661804493583 Change is -0.000000570508797 Root 95 : 5.774169768777231 Change is -0.000000051949808 Root 96 : 5.800105190778981 Change is -0.000006861075501 Root 97 : 5.806160487197205 Change is -0.000004202700542 Root 98 : 5.823699096234953 Change is -0.000105722449719 Root 99 : 5.833887576819174 Change is -0.000041767080572 Root 100 : 5.850742242231387 Change is -0.000113475410728 Iteration 6 Dimension 421 NMult 1221 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. 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 not converged, maximum delta is 0.001008132017906 Root 97 has converged. Root 98 not converged, maximum delta is 0.002969682889550 Root 99 not converged, maximum delta is 0.003390359530503 Root 100 not converged, maximum delta is 0.007316199188665 Excitation Energies [eV] at current iteration: Root 1 : 0.412672746708896 Change is -0.000000003502762 Root 2 : 0.966926910868268 Change is -0.000000001732391 Root 3 : 0.979350615525023 Change is -0.000000002958565 Root 4 : 1.250306050951204 Change is -0.000000000183461 Root 5 : 1.489898093639906 Change is -0.000000000330976 Root 6 : 1.499005533198338 Change is -0.000000000290703 Root 7 : 1.513107160512698 Change is -0.000000000100226 Root 8 : 1.626865593506165 Change is -0.000000032350999 Root 9 : 1.689616196006472 Change is -0.000000003664158 Root 10 : 1.875088789788494 Change is -0.000000002709588 Root 11 : 1.976645532078029 Change is -0.000000000083076 Root 12 : 2.142974916167918 Change is -0.000000015031376 Root 13 : 2.432126934483946 Change is -0.000000005336397 Root 14 : 2.707083206708768 Change is -0.000000001232826 Root 15 : 2.714398657202723 Change is -0.000000007114630 Root 16 : 2.998325754262251 Change is -0.000000008058233 Root 17 : 3.094821014593375 Change is -0.000000008988282 Root 18 : 3.159925006612838 Change is -0.000000002094194 Root 19 : 3.168132846790512 Change is -0.000000000203735 Root 20 : 3.215632968819612 Change is -0.000000001055956 Root 21 : 3.269330915093572 Change is -0.000000007884635 Root 22 : 3.271898149787495 Change is -0.000000004293379 Root 23 : 3.279639401657663 Change is -0.000000001019043 Root 24 : 3.392126172916154 Change is -0.000000003489733 Root 25 : 3.472184589910546 Change is -0.000000012595707 Root 26 : 3.493862865886044 Change is -0.000000004610339 Root 27 : 3.562178317785006 Change is -0.000000000720205 Root 28 : 3.596863595764670 Change is -0.000000002684528 Root 29 : 3.688010309065777 Change is -0.000000000612845 Root 30 : 3.689661209435068 Change is -0.000000001924206 Root 31 : 3.698325195249839 Change is -0.000000005927711 Root 32 : 3.709891025567991 Change is -0.000000000806692 Root 33 : 3.765191459755677 Change is -0.000000003159313 Root 34 : 3.786617216722545 Change is -0.000000005696617 Root 35 : 3.812370997790226 Change is -0.000000007440583 Root 36 : 3.829507026610914 Change is -0.000000002542541 Root 37 : 3.853022265359578 Change is -0.000000003785728 Root 38 : 3.951218189675225 Change is -0.000000083052307 Root 39 : 4.034152472682697 Change is -0.000000019151841 Root 40 : 4.055224617943277 Change is -0.000000062234453 Root 41 : 4.117949414780750 Change is -0.000000050023111 Root 42 : 4.129717388900771 Change is -0.000000018698119 Root 43 : 4.152559906815288 Change is -0.000000010103355 Root 44 : 4.185927011742771 Change is -0.000000001512647 Root 45 : 4.234101299207085 Change is -0.000000010084514 Root 46 : 4.259124346364198 Change is -0.000000009341464 Root 47 : 4.262527281070086 Change is -0.000000030939196 Root 48 : 4.402741311951736 Change is -0.000000101533133 Root 49 : 4.430048311281912 Change is -0.000000026369673 Root 50 : 4.453251007224490 Change is -0.000000017029679 Root 51 : 4.473973820985911 Change is -0.000000006912855 Root 52 : 4.500109234873195 Change is -0.000000006947183 Root 53 : 4.609377496957476 Change is -0.000000022054605 Root 54 : 4.649484465127762 Change is -0.000000005569366 Root 55 : 4.656679279055170 Change is -0.000000029252736 Root 56 : 4.710861411197709 Change is -0.000000038874665 Root 57 : 4.725802925057486 Change is -0.000000002723866 Root 58 : 4.729651313658287 Change is -0.000000011386247 Root 59 : 4.749913806130349 Change is -0.000000007557091 Root 60 : 4.804654454428038 Change is -0.000000017799637 Root 61 : 4.808762772472368 Change is -0.000000006507912 Root 62 : 4.843810447376950 Change is -0.000000025052461 Root 63 : 4.859609916547866 Change is -0.000000291200060 Root 64 : 4.928215987403292 Change is -0.000000097740731 Root 65 : 4.973895689388587 Change is -0.000000035695635 Root 66 : 5.009592048327804 Change is -0.000000010064837 Root 67 : 5.021475969157735 Change is -0.000000007770799 Root 68 : 5.040226468648731 Change is -0.000000010837752 Root 69 : 5.080534013430166 Change is -0.000000027471283 Root 70 : 5.081796535782364 Change is -0.000000026105306 Root 71 : 5.162057397365811 Change is -0.000000088695658 Root 72 : 5.179328501656653 Change is -0.000000035358139 Root 73 : 5.237268999949821 Change is -0.000000005600568 Root 74 : 5.244104847431358 Change is -0.000000063194763 Root 75 : 5.257578859597955 Change is -0.000000351411658 Root 76 : 5.276562385770566 Change is -0.000000051361596 Root 77 : 5.287380009291192 Change is -0.000000002167637 Root 78 : 5.306469969555168 Change is -0.000000300882847 Root 79 : 5.356876046652858 Change is -0.000000232946564 Root 80 : 5.377904860248290 Change is -0.000000003126019 Root 81 : 5.436029248923959 Change is -0.000000429513903 Root 82 : 5.456736276345548 Change is -0.000000088124743 Root 83 : 5.492844216367761 Change is -0.000000288424385 Root 84 : 5.534873996080868 Change is -0.000000175485985 Root 85 : 5.540999696855061 Change is -0.000000564007265 Root 86 : 5.546206666074943 Change is -0.000000112545268 Root 87 : 5.564983685265362 Change is -0.000000044538429 Root 88 : 5.570064020990075 Change is -0.000000197270749 Root 89 : 5.587245449540715 Change is -0.000000724710394 Root 90 : 5.623344154454310 Change is -0.000000716664814 Root 91 : 5.647138846699522 Change is -0.000002837169499 Root 92 : 5.708278149085468 Change is -0.000000533532724 Root 93 : 5.723827521136793 Change is -0.000000160703867 Root 94 : 5.747661251557004 Change is -0.000000552936578 Root 95 : 5.774169575035629 Change is -0.000000193741602 Root 96 : 5.800094586157579 Change is -0.000010604621402 Root 97 : 5.806155884452346 Change is -0.000004602744860 Root 98 : 5.823641953411341 Change is -0.000057142823612 Root 99 : 5.833846699538450 Change is -0.000040877280724 Root 100 : 5.850577755938284 Change is -0.000164486293103 Iteration 7 Dimension 425 NMult 1225 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. 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 not converged, maximum delta is 0.001130331974509 Root 97 has converged. Root 98 not converged, maximum delta is 0.003399300504521 Root 99 not converged, maximum delta is 0.006583937850863 Root 100 not converged, maximum delta is 0.009031646742541 Excitation Energies [eV] at current iteration: Root 1 : 0.412672746245366 Change is -0.000000000463529 Root 2 : 0.966926909657936 Change is -0.000000001210331 Root 3 : 0.979350610156698 Change is -0.000000005368326 Root 4 : 1.250306050816962 Change is -0.000000000134242 Root 5 : 1.489898093555161 Change is -0.000000000084745 Root 6 : 1.499005533102968 Change is -0.000000000095370 Root 7 : 1.513107160306665 Change is -0.000000000206033 Root 8 : 1.626865587671167 Change is -0.000000005834998 Root 9 : 1.689616193298601 Change is -0.000000002707870 Root 10 : 1.875088781550663 Change is -0.000000008237831 Root 11 : 1.976645530983323 Change is -0.000000001094706 Root 12 : 2.142974907353594 Change is -0.000000008814325 Root 13 : 2.432126930646489 Change is -0.000000003837456 Root 14 : 2.707083205196056 Change is -0.000000001512713 Root 15 : 2.714398646126126 Change is -0.000000011076597 Root 16 : 2.998325753463290 Change is -0.000000000798961 Root 17 : 3.094821005870186 Change is -0.000000008723189 Root 18 : 3.159924996447571 Change is -0.000000010165267 Root 19 : 3.168132846336249 Change is -0.000000000454264 Root 20 : 3.215632967913684 Change is -0.000000000905928 Root 21 : 3.269330909814986 Change is -0.000000005278586 Root 22 : 3.271898140564689 Change is -0.000000009222807 Root 23 : 3.279639401049546 Change is -0.000000000608117 Root 24 : 3.392126171422629 Change is -0.000000001493525 Root 25 : 3.472184580026421 Change is -0.000000009884125 Root 26 : 3.493862863214595 Change is -0.000000002671450 Root 27 : 3.562178316250559 Change is -0.000000001534447 Root 28 : 3.596863594456862 Change is -0.000000001307808 Root 29 : 3.688010308606044 Change is -0.000000000459733 Root 30 : 3.689661209234410 Change is -0.000000000200657 Root 31 : 3.698325182599291 Change is -0.000000012650547 Root 32 : 3.709891024917394 Change is -0.000000000650597 Root 33 : 3.765191458312643 Change is -0.000000001443034 Root 34 : 3.786617203625692 Change is -0.000000013096852 Root 35 : 3.812370994634399 Change is -0.000000003155827 Root 36 : 3.829507025231034 Change is -0.000000001379880 Root 37 : 3.853022263910489 Change is -0.000000001449089 Root 38 : 3.951218168833063 Change is -0.000000020842161 Root 39 : 4.034152454800299 Change is -0.000000017882397 Root 40 : 4.055224549894361 Change is -0.000000068048915 Root 41 : 4.117949365352842 Change is -0.000000049427909 Root 42 : 4.129717380519422 Change is -0.000000008381350 Root 43 : 4.152559901514753 Change is -0.000000005300535 Root 44 : 4.185927010251471 Change is -0.000000001491300 Root 45 : 4.234101286865222 Change is -0.000000012341863 Root 46 : 4.259124345109472 Change is -0.000000001254726 Root 47 : 4.262527271300375 Change is -0.000000009769711 Root 48 : 4.402741279005427 Change is -0.000000032946309 Root 49 : 4.430048280739690 Change is -0.000000030542222 Root 50 : 4.453250990528224 Change is -0.000000016696267 Root 51 : 4.473973818447150 Change is -0.000000002538761 Root 52 : 4.500109231428563 Change is -0.000000003444632 Root 53 : 4.609377488001225 Change is -0.000000008956251 Root 54 : 4.649484463789751 Change is -0.000000001338012 Root 55 : 4.656679267941692 Change is -0.000000011113478 Root 56 : 4.710861393853159 Change is -0.000000017344550 Root 57 : 4.725802923022884 Change is -0.000000002034603 Root 58 : 4.729651304358495 Change is -0.000000009299791 Root 59 : 4.749913802023374 Change is -0.000000004106975 Root 60 : 4.804654448278512 Change is -0.000000006149525 Root 61 : 4.808762755310116 Change is -0.000000017162253 Root 62 : 4.843810437903229 Change is -0.000000009473721 Root 63 : 4.859609726934606 Change is -0.000000189613260 Root 64 : 4.928215956842029 Change is -0.000000030561263 Root 65 : 4.973895685644534 Change is -0.000000003744053 Root 66 : 5.009592037926248 Change is -0.000000010401555 Root 67 : 5.021475966272814 Change is -0.000000002884921 Root 68 : 5.040226465453077 Change is -0.000000003195654 Root 69 : 5.080533986921136 Change is -0.000000026509030 Root 70 : 5.081796514508566 Change is -0.000000021273798 Root 71 : 5.162057364364871 Change is -0.000000033000941 Root 72 : 5.179328489971097 Change is -0.000000011685556 Root 73 : 5.237268994914904 Change is -0.000000005034918 Root 74 : 5.244104822044385 Change is -0.000000025386974 Root 75 : 5.257578408350073 Change is -0.000000451247882 Root 76 : 5.276562337075124 Change is -0.000000048695441 Root 77 : 5.287380007360072 Change is -0.000000001931120 Root 78 : 5.306469845167086 Change is -0.000000124388081 Root 79 : 5.356875955720542 Change is -0.000000090932316 Root 80 : 5.377904816538543 Change is -0.000000043709746 Root 81 : 5.436029148491522 Change is -0.000000100432437 Root 82 : 5.456736256253011 Change is -0.000000020092537 Root 83 : 5.492843944406222 Change is -0.000000271961539 Root 84 : 5.534873910588457 Change is -0.000000085492411 Root 85 : 5.540999373449267 Change is -0.000000323405794 Root 86 : 5.546206623845991 Change is -0.000000042228952 Root 87 : 5.564983673725554 Change is -0.000000011539807 Root 88 : 5.570063968647503 Change is -0.000000052342573 Root 89 : 5.587245393624188 Change is -0.000000055916528 Root 90 : 5.623343934920430 Change is -0.000000219533880 Root 91 : 5.647136867293560 Change is -0.000001979405962 Root 92 : 5.708277899004276 Change is -0.000000250081193 Root 93 : 5.723827388305325 Change is -0.000000132831468 Root 94 : 5.747660959745482 Change is -0.000000291811523 Root 95 : 5.774169290218262 Change is -0.000000284817367 Root 96 : 5.800085604628784 Change is -0.000008981528795 Root 97 : 5.806152822466358 Change is -0.000003061985987 Root 98 : 5.823608421364061 Change is -0.000033532047281 Root 99 : 5.833794329707415 Change is -0.000052369831035 Root 100 : 5.850400828146688 Change is -0.000176927791596 Iteration 8 Dimension 429 NMult 1229 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. 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 not converged, maximum delta is 0.001070598566875 Root 97 has converged. Root 98 not converged, maximum delta is 0.003812064083578 Root 99 not converged, maximum delta is 0.006097567004997 Root 100 not converged, maximum delta is 0.012553367784408 Excitation Energies [eV] at current iteration: Root 1 : 0.412672737490886 Change is -0.000000008754480 Root 2 : 0.966926907638331 Change is -0.000000002019606 Root 3 : 0.979350605110474 Change is -0.000000005046224 Root 4 : 1.250306050552525 Change is -0.000000000264438 Root 5 : 1.489898093444977 Change is -0.000000000110184 Root 6 : 1.499005533034657 Change is -0.000000000068311 Root 7 : 1.513107159957954 Change is -0.000000000348711 Root 8 : 1.626865578306332 Change is -0.000000009364835 Root 9 : 1.689616191882195 Change is -0.000000001416407 Root 10 : 1.875088775040322 Change is -0.000000006510342 Root 11 : 1.976645529419963 Change is -0.000000001563359 Root 12 : 2.142974884719680 Change is -0.000000022633914 Root 13 : 2.432126916169533 Change is -0.000000014476956 Root 14 : 2.707083204299792 Change is -0.000000000896264 Root 15 : 2.714398617764091 Change is -0.000000028362035 Root 16 : 2.998325751510068 Change is -0.000000001953222 Root 17 : 3.094821003076447 Change is -0.000000002793738 Root 18 : 3.159924978490430 Change is -0.000000017957140 Root 19 : 3.168132845636748 Change is -0.000000000699501 Root 20 : 3.215632965002921 Change is -0.000000002910762 Root 21 : 3.269330895551737 Change is -0.000000014263249 Root 22 : 3.271898130184985 Change is -0.000000010379704 Root 23 : 3.279639398243201 Change is -0.000000002806344 Root 24 : 3.392126170574844 Change is -0.000000000847786 Root 25 : 3.472184571244537 Change is -0.000000008781884 Root 26 : 3.493862859494856 Change is -0.000000003719739 Root 27 : 3.562178313851076 Change is -0.000000002399483 Root 28 : 3.596863591266640 Change is -0.000000003190222 Root 29 : 3.688010308405097 Change is -0.000000000200947 Root 30 : 3.689661209158967 Change is -0.000000000075444 Root 31 : 3.698325168375895 Change is -0.000000014223396 Root 32 : 3.709891024346256 Change is -0.000000000571138 Root 33 : 3.765191455215112 Change is -0.000000003097531 Root 34 : 3.786617169402603 Change is -0.000000034223089 Root 35 : 3.812370991855211 Change is -0.000000002779188 Root 36 : 3.829507023847157 Change is -0.000000001383878 Root 37 : 3.853022259578911 Change is -0.000000004331578 Root 38 : 3.951218022343141 Change is -0.000000146489922 Root 39 : 4.034152427130612 Change is -0.000000027669687 Root 40 : 4.055224454594973 Change is -0.000000095299389 Root 41 : 4.117949302898348 Change is -0.000000062454493 Root 42 : 4.129717369929775 Change is -0.000000010589647 Root 43 : 4.152559889595808 Change is -0.000000011918945 Root 44 : 4.185927007853251 Change is -0.000000002398220 Root 45 : 4.234101246582950 Change is -0.000000040282271 Root 46 : 4.259124344044261 Change is -0.000000001065211 Root 47 : 4.262527263745024 Change is -0.000000007555352 Root 48 : 4.402741264121017 Change is -0.000000014884410 Root 49 : 4.430048237798063 Change is -0.000000042941627 Root 50 : 4.453250973321699 Change is -0.000000017206525 Root 51 : 4.473973806629654 Change is -0.000000011817496 Root 52 : 4.500109227716674 Change is -0.000000003711889 Root 53 : 4.609377483734587 Change is -0.000000004266639 Root 54 : 4.649484455970849 Change is -0.000000007818902 Root 55 : 4.656679253278634 Change is -0.000000014663058 Root 56 : 4.710861375905066 Change is -0.000000017948094 Root 57 : 4.725802918181497 Change is -0.000000004841386 Root 58 : 4.729651265796777 Change is -0.000000038561718 Root 59 : 4.749913796516338 Change is -0.000000005507035 Root 60 : 4.804654444026032 Change is -0.000000004252480 Root 61 : 4.808762730860603 Change is -0.000000024449513 Root 62 : 4.843810393432437 Change is -0.000000044470791 Root 63 : 4.859609483672187 Change is -0.000000243262419 Root 64 : 4.928215915676731 Change is -0.000000041165298 Root 65 : 4.973895669850078 Change is -0.000000015794455 Root 66 : 5.009592026985825 Change is -0.000000010940424 Root 67 : 5.021475960530696 Change is -0.000000005742118 Root 68 : 5.040226464699371 Change is -0.000000000753705 Root 69 : 5.080533966654922 Change is -0.000000020266214 Root 70 : 5.081796495221644 Change is -0.000000019286922 Root 71 : 5.162057270723643 Change is -0.000000093641226 Root 72 : 5.179328439081340 Change is -0.000000050889756 Root 73 : 5.237268977030180 Change is -0.000000017884724 Root 74 : 5.244104798670874 Change is -0.000000023373510 Root 75 : 5.257577939413054 Change is -0.000000468937020 Root 76 : 5.276562277896225 Change is -0.000000059178899 Root 77 : 5.287380003244019 Change is -0.000000004116054 Root 78 : 5.306469817455683 Change is -0.000000027711404 Root 79 : 5.356875914388478 Change is -0.000000041332064 Root 80 : 5.377904748532466 Change is -0.000000068006077 Root 81 : 5.436029079295704 Change is -0.000000069195818 Root 82 : 5.456736237288557 Change is -0.000000018964454 Root 83 : 5.492843717071655 Change is -0.000000227334568 Root 84 : 5.534873796010058 Change is -0.000000114578399 Root 85 : 5.540999277697138 Change is -0.000000095752129 Root 86 : 5.546206594644323 Change is -0.000000029201668 Root 87 : 5.564983663179340 Change is -0.000000010546215 Root 88 : 5.570063927037851 Change is -0.000000041609652 Root 89 : 5.587245373460804 Change is -0.000000020163384 Root 90 : 5.623343822855766 Change is -0.000000112064665 Root 91 : 5.647136356921540 Change is -0.000000510372020 Root 92 : 5.708277574531654 Change is -0.000000324472622 Root 93 : 5.723827304644780 Change is -0.000000083660545 Root 94 : 5.747660709676053 Change is -0.000000250069429 Root 95 : 5.774168896439222 Change is -0.000000393779039 Root 96 : 5.800078841408067 Change is -0.000006763220717 Root 97 : 5.806151658322573 Change is -0.000001164143785 Root 98 : 5.823584895071573 Change is -0.000023526292488 Root 99 : 5.833749787557189 Change is -0.000044542150226 Root 100 : 5.850236518757984 Change is -0.000164309388705 Iteration 9 Dimension 433 NMult 1233 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. 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 not converged, maximum delta is 0.003008737596627 Root 99 not converged, maximum delta is 0.004793546820121 Root 100 not converged, maximum delta is 0.016951068030363 Excitation Energies [eV] at current iteration: Root 1 : 0.412672733292190 Change is -0.000000004198697 Root 2 : 0.966926906502888 Change is -0.000000001135443 Root 3 : 0.979350604835069 Change is -0.000000000275405 Root 4 : 1.250306050367433 Change is -0.000000000185091 Root 5 : 1.489898093099896 Change is -0.000000000345080 Root 6 : 1.499005532841545 Change is -0.000000000193111 Root 7 : 1.513107159805499 Change is -0.000000000152455 Root 8 : 1.626865559318231 Change is -0.000000018988101 Root 9 : 1.689616190289893 Change is -0.000000001592301 Root 10 : 1.875088765319312 Change is -0.000000009721009 Root 11 : 1.976645528403490 Change is -0.000000001016473 Root 12 : 2.142974869865556 Change is -0.000000014854124 Root 13 : 2.432126909332087 Change is -0.000000006837446 Root 14 : 2.707083203619892 Change is -0.000000000679901 Root 15 : 2.714398609312366 Change is -0.000000008451725 Root 16 : 2.998325749686852 Change is -0.000000001823216 Root 17 : 3.094821000028620 Change is -0.000000003047827 Root 18 : 3.159924958115842 Change is -0.000000020374588 Root 19 : 3.168132845430110 Change is -0.000000000206638 Root 20 : 3.215632960500463 Change is -0.000000004502458 Root 21 : 3.269330885351779 Change is -0.000000010199957 Root 22 : 3.271898124813259 Change is -0.000000005371726 Root 23 : 3.279639393749164 Change is -0.000000004494037 Root 24 : 3.392126170087091 Change is -0.000000000487753 Root 25 : 3.472184570908386 Change is -0.000000000336151 Root 26 : 3.493862858830523 Change is -0.000000000664333 Root 27 : 3.562178313250763 Change is -0.000000000600314 Root 28 : 3.596863590930396 Change is -0.000000000336244 Root 29 : 3.688010308051248 Change is -0.000000000353849 Root 30 : 3.689661209016538 Change is -0.000000000142429 Root 31 : 3.698325163121587 Change is -0.000000005254308 Root 32 : 3.709891023881138 Change is -0.000000000465118 Root 33 : 3.765191452606415 Change is -0.000000002608697 Root 34 : 3.786617163818904 Change is -0.000000005583699 Root 35 : 3.812370987840296 Change is -0.000000004014915 Root 36 : 3.829507022724972 Change is -0.000000001122185 Root 37 : 3.853022257139981 Change is -0.000000002438931 Root 38 : 3.951217937504309 Change is -0.000000084838832 Root 39 : 4.034152418015256 Change is -0.000000009115357 Root 40 : 4.055224433311430 Change is -0.000000021283543 Root 41 : 4.117949283120344 Change is -0.000000019778003 Root 42 : 4.129717367758080 Change is -0.000000002171694 Root 43 : 4.152559886365120 Change is -0.000000003230687 Root 44 : 4.185927007537796 Change is -0.000000000315455 Root 45 : 4.234101221788607 Change is -0.000000024794344 Root 46 : 4.259124343901926 Change is -0.000000000142335 Root 47 : 4.262527259721284 Change is -0.000000004023740 Root 48 : 4.402741257732116 Change is -0.000000006388902 Root 49 : 4.430048211905893 Change is -0.000000025892170 Root 50 : 4.453250967079420 Change is -0.000000006242279 Root 51 : 4.473973796682919 Change is -0.000000009946735 Root 52 : 4.500109224682072 Change is -0.000000003034602 Root 53 : 4.609377479124860 Change is -0.000000004609727 Root 54 : 4.649484453036137 Change is -0.000000002934712 Root 55 : 4.656679249338673 Change is -0.000000003939961 Root 56 : 4.710861362703263 Change is -0.000000013201803 Root 57 : 4.725802914361534 Change is -0.000000003819964 Root 58 : 4.729651229854278 Change is -0.000000035942499 Root 59 : 4.749913790586781 Change is -0.000000005929558 Root 60 : 4.804654439403379 Change is -0.000000004622654 Root 61 : 4.808762721280967 Change is -0.000000009579636 Root 62 : 4.843810363537785 Change is -0.000000029894652 Root 63 : 4.859609298496228 Change is -0.000000185175958 Root 64 : 4.928215889426088 Change is -0.000000026250643 Root 65 : 4.973895655963760 Change is -0.000000013886318 Root 66 : 5.009592020657322 Change is -0.000000006328503 Root 67 : 5.021475957695829 Change is -0.000000002834868 Root 68 : 5.040226463538137 Change is -0.000000001161234 Root 69 : 5.080533961754407 Change is -0.000000004900515 Root 70 : 5.081796488537070 Change is -0.000000006684574 Root 71 : 5.162057172167065 Change is -0.000000098556578 Root 72 : 5.179328368005231 Change is -0.000000071076110 Root 73 : 5.237268969345823 Change is -0.000000007684357 Root 74 : 5.244104776747501 Change is -0.000000021923374 Root 75 : 5.257577790885915 Change is -0.000000148527138 Root 76 : 5.276562247797654 Change is -0.000000030098571 Root 77 : 5.287380000463120 Change is -0.000000002780899 Root 78 : 5.306469809714436 Change is -0.000000007741247 Root 79 : 5.356875899997982 Change is -0.000000014390497 Root 80 : 5.377904672526636 Change is -0.000000076005830 Root 81 : 5.436029010118110 Change is -0.000000069177593 Root 82 : 5.456736223855797 Change is -0.000000013432759 Root 83 : 5.492843556079118 Change is -0.000000160992537 Root 84 : 5.534873668423551 Change is -0.000000127586506 Root 85 : 5.540999253730377 Change is -0.000000023966761 Root 86 : 5.546206563117660 Change is -0.000000031526663 Root 87 : 5.564983653600029 Change is -0.000000009579311 Root 88 : 5.570063881925764 Change is -0.000000045112087 Root 89 : 5.587245344080506 Change is -0.000000029380298 Root 90 : 5.623343782328620 Change is -0.000000040527146 Root 91 : 5.647136254693764 Change is -0.000000102227776 Root 92 : 5.708277218982630 Change is -0.000000355549024 Root 93 : 5.723827276592165 Change is -0.000000028052614 Root 94 : 5.747660545671128 Change is -0.000000164004925 Root 95 : 5.774168415547339 Change is -0.000000480891883 Root 96 : 5.800075271720673 Change is -0.000003569687393 Root 97 : 5.806150853244390 Change is -0.000000805078183 Root 98 : 5.823568670039260 Change is -0.000016225032312 Root 99 : 5.833715574772087 Change is -0.000034212785103 Root 100 : 5.850077613800549 Change is -0.000158904957435 Iteration 10 Dimension 436 NMult 1236 CISAX: IP= 1 NPass= 1 NMax= 3. CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3. 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 not converged, maximum delta is 0.001168993825356 Root 99 not converged, maximum delta is 0.003252556501765 Root 100 not converged, maximum delta is 0.015267506755044 Excitation Energies [eV] at current iteration: Root 1 : 0.412672732407422 Change is -0.000000000884768 Root 2 : 0.966926906241793 Change is -0.000000000261095 Root 3 : 0.979350603704552 Change is -0.000000001130517 Root 4 : 1.250306050030944 Change is -0.000000000336489 Root 5 : 1.489898092780646 Change is -0.000000000319251 Root 6 : 1.499005532690070 Change is -0.000000000151476 Root 7 : 1.513107159286536 Change is -0.000000000518964 Root 8 : 1.626865557501598 Change is -0.000000001816633 Root 9 : 1.689616189725042 Change is -0.000000000564851 Root 10 : 1.875088754983545 Change is -0.000000010335767 Root 11 : 1.976645528317877 Change is -0.000000000085614 Root 12 : 2.142974863722293 Change is -0.000000006143263 Root 13 : 2.432126906772681 Change is -0.000000002559406 Root 14 : 2.707083198513768 Change is -0.000000005106124 Root 15 : 2.714398605442341 Change is -0.000000003870026 Root 16 : 2.998325742270183 Change is -0.000000007416669 Root 17 : 3.094820997626047 Change is -0.000000002402573 Root 18 : 3.159924942436421 Change is -0.000000015679421 Root 19 : 3.168132844981243 Change is -0.000000000448867 Root 20 : 3.215632957735732 Change is -0.000000002764731 Root 21 : 3.269330881130956 Change is -0.000000004220823 Root 22 : 3.271898121853166 Change is -0.000000002960093 Root 23 : 3.279639390544934 Change is -0.000000003204230 Root 24 : 3.392126169119250 Change is -0.000000000967841 Root 25 : 3.472184564773796 Change is -0.000000006134590 Root 26 : 3.493862855595254 Change is -0.000000003235269 Root 27 : 3.562178311352777 Change is -0.000000001897985 Root 28 : 3.596863590435698 Change is -0.000000000494697 Root 29 : 3.688010307739464 Change is -0.000000000311784 Root 30 : 3.689661208872282 Change is -0.000000000144255 Root 31 : 3.698325159422634 Change is -0.000000003698953 Root 32 : 3.709891023378542 Change is -0.000000000502597 Root 33 : 3.765191451056172 Change is -0.000000001550243 Root 34 : 3.786617145435504 Change is -0.000000018383400 Root 35 : 3.812370987363870 Change is -0.000000000476426 Root 36 : 3.829507021315452 Change is -0.000000001409520 Root 37 : 3.853022254489908 Change is -0.000000002650072 Root 38 : 3.951217921476323 Change is -0.000000016027986 Root 39 : 4.034152409858102 Change is -0.000000008157154 Root 40 : 4.055224369907274 Change is -0.000000063404157 Root 41 : 4.117949270740363 Change is -0.000000012379982 Root 42 : 4.129717360230466 Change is -0.000000007527615 Root 43 : 4.152559868269790 Change is -0.000000018095330 Root 44 : 4.185927005427382 Change is -0.000000002110414 Root 45 : 4.234101204068550 Change is -0.000000017720058 Root 46 : 4.259124343361803 Change is -0.000000000540123 Root 47 : 4.262527242017071 Change is -0.000000017704213 Root 48 : 4.402741253398611 Change is -0.000000004333505 Root 49 : 4.430048194534036 Change is -0.000000017371857 Root 50 : 4.453250964847710 Change is -0.000000002231709 Root 51 : 4.473973793285723 Change is -0.000000003397195 Root 52 : 4.500109221822669 Change is -0.000000002859403 Root 53 : 4.609377475507085 Change is -0.000000003617775 Root 54 : 4.649484450867923 Change is -0.000000002168214 Root 55 : 4.656679242269536 Change is -0.000000007069136 Root 56 : 4.710861350962369 Change is -0.000000011740893 Root 57 : 4.725802913995256 Change is -0.000000000366278 Root 58 : 4.729651215635102 Change is -0.000000014219176 Root 59 : 4.749913780887563 Change is -0.000000009699218 Root 60 : 4.804654432493025 Change is -0.000000006910353 Root 61 : 4.808762715831008 Change is -0.000000005449959 Root 62 : 4.843810358456570 Change is -0.000000005081215 Root 63 : 4.859609193540664 Change is -0.000000104955564 Root 64 : 4.928215849478614 Change is -0.000000039947473 Root 65 : 4.973895642864450 Change is -0.000000013099310 Root 66 : 5.009592020288387 Change is -0.000000000368934 Root 67 : 5.021475954571930 Change is -0.000000003123899 Root 68 : 5.040226462863234 Change is -0.000000000674904 Root 69 : 5.080533960593923 Change is -0.000000001160484 Root 70 : 5.081796487895492 Change is -0.000000000641579 Root 71 : 5.162057129174174 Change is -0.000000042992891 Root 72 : 5.179328336185567 Change is -0.000000031819664 Root 73 : 5.237268962073123 Change is -0.000000007272699 Root 74 : 5.244104766731291 Change is -0.000000010016210 Root 75 : 5.257577698738466 Change is -0.000000092147450 Root 76 : 5.276562235583735 Change is -0.000000012213919 Root 77 : 5.287379997998100 Change is -0.000000002465020 Root 78 : 5.306469804941214 Change is -0.000000004773222 Root 79 : 5.356875895557142 Change is -0.000000004440840 Root 80 : 5.377904659297617 Change is -0.000000013229018 Root 81 : 5.436028952511908 Change is -0.000000057606203 Root 82 : 5.456736203478847 Change is -0.000000020376950 Root 83 : 5.492843342058427 Change is -0.000000214020691 Root 84 : 5.534873502367894 Change is -0.000000166055657 Root 85 : 5.540999238919982 Change is -0.000000014810395 Root 86 : 5.546206524138084 Change is -0.000000038979576 Root 87 : 5.564983652660468 Change is -0.000000000939561 Root 88 : 5.570063864881118 Change is -0.000000017044646 Root 89 : 5.587245324215676 Change is -0.000000019864830 Root 90 : 5.623343778241762 Change is -0.000000004086858 Root 91 : 5.647136243019005 Change is -0.000000011674760 Root 92 : 5.708276968964205 Change is -0.000000250018425 Root 93 : 5.723827240083062 Change is -0.000000036509104 Root 94 : 5.747660445087810 Change is -0.000000100583318 Root 95 : 5.774167993736046 Change is -0.000000421811294 Root 96 : 5.800074487131858 Change is -0.000000784588816 Root 97 : 5.806150412217070 Change is -0.000000441027320 Root 98 : 5.823560658511394 Change is -0.000008011527866 Root 99 : 5.833695726297560 Change is -0.000019848474525 Root 100 : 5.849954088833972 Change is -0.000123524966577 Iteration 11 Dimension 439 NMult 1239 CISAX: IP= 1 NPass= 1 NMax= 3. CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3. 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 0.002145145973484 Root 100 not converged, maximum delta is 0.016905028612600 Excitation Energies [eV] at current iteration: Root 1 : 0.412672731460582 Change is -0.000000000946840 Root 2 : 0.966926906197855 Change is -0.000000000043938 Root 3 : 0.979350603609833 Change is -0.000000000094719 Root 4 : 1.250306049942169 Change is -0.000000000088776 Root 5 : 1.489898092442061 Change is -0.000000000338585 Root 6 : 1.499005532653312 Change is -0.000000000036757 Root 7 : 1.513107158689188 Change is -0.000000000597348 Root 8 : 1.626865552583483 Change is -0.000000004918115 Root 9 : 1.689616188768380 Change is -0.000000000956663 Root 10 : 1.875088748206890 Change is -0.000000006776655 Root 11 : 1.976645527612770 Change is -0.000000000705107 Root 12 : 2.142974855176091 Change is -0.000000008546203 Root 13 : 2.432126903274794 Change is -0.000000003497887 Root 14 : 2.707083194877542 Change is -0.000000003636225 Root 15 : 2.714398601477620 Change is -0.000000003964720 Root 16 : 2.998325730626709 Change is -0.000000011643474 Root 17 : 3.094820995373233 Change is -0.000000002252814 Root 18 : 3.159924930410245 Change is -0.000000012026176 Root 19 : 3.168132844624738 Change is -0.000000000356505 Root 20 : 3.215632955993453 Change is -0.000000001742279 Root 21 : 3.269330875471316 Change is -0.000000005659641 Root 22 : 3.271898117109942 Change is -0.000000004743224 Root 23 : 3.279639388360009 Change is -0.000000002184925 Root 24 : 3.392126168168383 Change is -0.000000000950867 Root 25 : 3.472184552768700 Change is -0.000000012005096 Root 26 : 3.493862850145938 Change is -0.000000005449316 Root 27 : 3.562178310011329 Change is -0.000000001341448 Root 28 : 3.596863589509124 Change is -0.000000000926574 Root 29 : 3.688010307470883 Change is -0.000000000268581 Root 30 : 3.689661208512215 Change is -0.000000000360068 Root 31 : 3.698325155552313 Change is -0.000000003870321 Root 32 : 3.709891022661350 Change is -0.000000000717191 Root 33 : 3.765191448767812 Change is -0.000000002288359 Root 34 : 3.786617141212862 Change is -0.000000004222642 Root 35 : 3.812370983307007 Change is -0.000000004056863 Root 36 : 3.829507020946232 Change is -0.000000000369220 Root 37 : 3.853022252605499 Change is -0.000000001884409 Root 38 : 3.951217889752671 Change is -0.000000031723653 Root 39 : 4.034152389347595 Change is -0.000000020510507 Root 40 : 4.055224238032845 Change is -0.000000131874429 Root 41 : 4.117949234792764 Change is -0.000000035947599 Root 42 : 4.129717352615418 Change is -0.000000007615048 Root 43 : 4.152559841764614 Change is -0.000000026505177 Root 44 : 4.185927001972500 Change is -0.000000003454882 Root 45 : 4.234101161181016 Change is -0.000000042887534 Root 46 : 4.259124341754398 Change is -0.000000001607404 Root 47 : 4.262527227983535 Change is -0.000000014033536 Root 48 : 4.402741248193872 Change is -0.000000005204739 Root 49 : 4.430048170935343 Change is -0.000000023598693 Root 50 : 4.453250960164850 Change is -0.000000004682860 Root 51 : 4.473973789589383 Change is -0.000000003696340 Root 52 : 4.500109214544761 Change is -0.000000007277908 Root 53 : 4.609377472943260 Change is -0.000000002563825 Root 54 : 4.649484446845272 Change is -0.000000004022650 Root 55 : 4.656679240679968 Change is -0.000000001589568 Root 56 : 4.710861346178997 Change is -0.000000004783372 Root 57 : 4.725802913527913 Change is -0.000000000467343 Root 58 : 4.729651213229471 Change is -0.000000002405632 Root 59 : 4.749913772005528 Change is -0.000000008882035 Root 60 : 4.804654428084797 Change is -0.000000004408228 Root 61 : 4.808762709241393 Change is -0.000000006589614 Root 62 : 4.843810331706962 Change is -0.000000026749608 Root 63 : 4.859609135378930 Change is -0.000000058161734 Root 64 : 4.928215828990787 Change is -0.000000020487827 Root 65 : 4.973895628825124 Change is -0.000000014039326 Root 66 : 5.009592015364906 Change is -0.000000004923482 Root 67 : 5.021475949574770 Change is -0.000000004997160 Root 68 : 5.040226461319667 Change is -0.000000001543566 Root 69 : 5.080533956790359 Change is -0.000000003803564 Root 70 : 5.081796484259008 Change is -0.000000003636484 Root 71 : 5.162057115687908 Change is -0.000000013486266 Root 72 : 5.179328331471261 Change is -0.000000004714306 Root 73 : 5.237268949907491 Change is -0.000000012165632 Root 74 : 5.244104763376479 Change is -0.000000003354813 Root 75 : 5.257577514393720 Change is -0.000000184344746 Root 76 : 5.276562137719320 Change is -0.000000097864416 Root 77 : 5.287379991249086 Change is -0.000000006749014 Root 78 : 5.306469802945379 Change is -0.000000001995835 Root 79 : 5.356875887638491 Change is -0.000000007918651 Root 80 : 5.377904658597274 Change is -0.000000000700344 Root 81 : 5.436028898919258 Change is -0.000000053592649 Root 82 : 5.456736165401359 Change is -0.000000038077489 Root 83 : 5.492843081506028 Change is -0.000000260552398 Root 84 : 5.534873270853063 Change is -0.000000231514831 Root 85 : 5.540999222968203 Change is -0.000000015951778 Root 86 : 5.546206467655131 Change is -0.000000056482953 Root 87 : 5.564983652443612 Change is -0.000000000216856 Root 88 : 5.570063853591768 Change is -0.000000011289350 Root 89 : 5.587245241586169 Change is -0.000000082629507 Root 90 : 5.623343748774261 Change is -0.000000029467501 Root 91 : 5.647136156018751 Change is -0.000000087000254 Root 92 : 5.708276744953115 Change is -0.000000224011090 Root 93 : 5.723827139294507 Change is -0.000000100788555 Root 94 : 5.747660145452243 Change is -0.000000299635567 Root 95 : 5.774167554757146 Change is -0.000000438978899 Root 96 : 5.800074091135387 Change is -0.000000395996471 Root 97 : 5.806150185922481 Change is -0.000000226294590 Root 98 : 5.823556585692709 Change is -0.000004072818686 Root 99 : 5.833686550283144 Change is -0.000009176014417 Root 100 : 5.849827170920737 Change is -0.000126917913233 Iteration 12 Dimension 441 NMult 1241 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. 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 0.001045374282517 Root 100 not converged, maximum delta is 0.013802858261394 Excitation Energies [eV] at current iteration: Root 1 : 0.412672719714905 Change is -0.000000011745678 Root 2 : 0.966926905973759 Change is -0.000000000224097 Root 3 : 0.979350603120437 Change is -0.000000000489396 Root 4 : 1.250306049685684 Change is -0.000000000256485 Root 5 : 1.489898092062536 Change is -0.000000000379525 Root 6 : 1.499005532579559 Change is -0.000000000073753 Root 7 : 1.513107158673478 Change is -0.000000000015710 Root 8 : 1.626865551287482 Change is -0.000000001296001 Root 9 : 1.689616187607800 Change is -0.000000001160579 Root 10 : 1.875088744994951 Change is -0.000000003211939 Root 11 : 1.976645526336522 Change is -0.000000001276248 Root 12 : 2.142974850438067 Change is -0.000000004738023 Root 13 : 2.432126890605749 Change is -0.000000012669045 Root 14 : 2.707083191946668 Change is -0.000000002930875 Root 15 : 2.714398591814425 Change is -0.000000009663196 Root 16 : 2.998325728518695 Change is -0.000000002108015 Root 17 : 3.094820992338918 Change is -0.000000003034315 Root 18 : 3.159924920248728 Change is -0.000000010161518 Root 19 : 3.168132844243610 Change is -0.000000000381128 Root 20 : 3.215632955344755 Change is -0.000000000648698 Root 21 : 3.269330867912335 Change is -0.000000007558980 Root 22 : 3.271898115684997 Change is -0.000000001424945 Root 23 : 3.279639385898680 Change is -0.000000002461330 Root 24 : 3.392126168083155 Change is -0.000000000085228 Root 25 : 3.472184548026458 Change is -0.000000004742242 Root 26 : 3.493862849646502 Change is -0.000000000499437 Root 27 : 3.562178309754955 Change is -0.000000000256374 Root 28 : 3.596863588960347 Change is -0.000000000548777 Root 29 : 3.688010307412661 Change is -0.000000000058221 Root 30 : 3.689661208467574 Change is -0.000000000044640 Root 31 : 3.698325151690742 Change is -0.000000003861571 Root 32 : 3.709891022118963 Change is -0.000000000542387 Root 33 : 3.765191443420431 Change is -0.000000005347382 Root 34 : 3.786617135441674 Change is -0.000000005771189 Root 35 : 3.812370972648494 Change is -0.000000010658513 Root 36 : 3.829507015586381 Change is -0.000000005359851 Root 37 : 3.853022251142396 Change is -0.000000001463104 Root 38 : 3.951217885791606 Change is -0.000000003961065 Root 39 : 4.034152389088860 Change is -0.000000000258735 Root 40 : 4.055224230611575 Change is -0.000000007421269 Root 41 : 4.117949227045131 Change is -0.000000007747633 Root 42 : 4.129717351779763 Change is -0.000000000835655 Root 43 : 4.152559839853804 Change is -0.000000001910809 Root 44 : 4.185927001548360 Change is -0.000000000424140 Root 45 : 4.234101137079076 Change is -0.000000024101940 Root 46 : 4.259124341176646 Change is -0.000000000577753 Root 47 : 4.262527225364068 Change is -0.000000002619467 Root 48 : 4.402741248026455 Change is -0.000000000167417 Root 49 : 4.430048156531404 Change is -0.000000014403940 Root 50 : 4.453250959773468 Change is -0.000000000391383 Root 51 : 4.473973779810353 Change is -0.000000009779030 Root 52 : 4.500109206645519 Change is -0.000000007899242 Root 53 : 4.609377471781221 Change is -0.000000001162039 Root 54 : 4.649484441158261 Change is -0.000000005687011 Root 55 : 4.656679239996120 Change is -0.000000000683848 Root 56 : 4.710861340931840 Change is -0.000000005247158 Root 57 : 4.725802913057800 Change is -0.000000000470113 Root 58 : 4.729651212496758 Change is -0.000000000732714 Root 59 : 4.749913770126816 Change is -0.000000001878712 Root 60 : 4.804654427847071 Change is -0.000000000237726 Root 61 : 4.808762707740144 Change is -0.000000001501250 Root 62 : 4.843810280891914 Change is -0.000000050815048 Root 63 : 4.859609111268953 Change is -0.000000024109977 Root 64 : 4.928215811571604 Change is -0.000000017419183 Root 65 : 4.973895609164265 Change is -0.000000019660859 Root 66 : 5.009592011155895 Change is -0.000000004209010 Root 67 : 5.021475948989773 Change is -0.000000000584996 Root 68 : 5.040226460549127 Change is -0.000000000770540 Root 69 : 5.080533948365606 Change is -0.000000008424753 Root 70 : 5.081796484182284 Change is -0.000000000076724 Root 71 : 5.162057084853815 Change is -0.000000030834093 Root 72 : 5.179328312076931 Change is -0.000000019394330 Root 73 : 5.237268943469038 Change is -0.000000006438452 Root 74 : 5.244104762218986 Change is -0.000000001157493 Root 75 : 5.257577449326872 Change is -0.000000065066848 Root 76 : 5.276562030463589 Change is -0.000000107255730 Root 77 : 5.287379978832977 Change is -0.000000012416109 Root 78 : 5.306469801954373 Change is -0.000000000991006 Root 79 : 5.356875877823345 Change is -0.000000009815145 Root 80 : 5.377904644326499 Change is -0.000000014270775 Root 81 : 5.436028860995890 Change is -0.000000037923368 Root 82 : 5.456736118403884 Change is -0.000000046997474 Root 83 : 5.492843073600280 Change is -0.000000007905749 Root 84 : 5.534873109036482 Change is -0.000000161816580 Root 85 : 5.540999221252037 Change is -0.000000001716167 Root 86 : 5.546206429498641 Change is -0.000000038156491 Root 87 : 5.564983650274533 Change is -0.000000002169079 Root 88 : 5.570063823468213 Change is -0.000000030123555 Root 89 : 5.587245173069098 Change is -0.000000068517071 Root 90 : 5.623343747427054 Change is -0.000000001347207 Root 91 : 5.647135851750926 Change is -0.000000304267824 Root 92 : 5.708276688769732 Change is -0.000000056183383 Root 93 : 5.723827059430026 Change is -0.000000079864481 Root 94 : 5.747659683248850 Change is -0.000000462203393 Root 95 : 5.774167453682888 Change is -0.000000101074258 Root 96 : 5.800073971397554 Change is -0.000000119737833 Root 97 : 5.806150152898675 Change is -0.000000033023805 Root 98 : 5.823555784697071 Change is -0.000000800995638 Root 99 : 5.833682817010104 Change is -0.000003733273040 Root 100 : 5.849723796022274 Change is -0.000103374898464 Iteration 13 Dimension 443 NMult 1243 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. 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 0.009377279736578 Excitation Energies [eV] at current iteration: Root 1 : 0.412672717252552 Change is -0.000000002462352 Root 2 : 0.966926905753145 Change is -0.000000000220614 Root 3 : 0.979350603000700 Change is -0.000000000119736 Root 4 : 1.250306049363248 Change is -0.000000000322436 Root 5 : 1.489898092011315 Change is -0.000000000051221 Root 6 : 1.499005532415673 Change is -0.000000000163886 Root 7 : 1.513107158639812 Change is -0.000000000033666 Root 8 : 1.626865548773876 Change is -0.000000002513607 Root 9 : 1.689616186908631 Change is -0.000000000699169 Root 10 : 1.875088735999092 Change is -0.000000008995859 Root 11 : 1.976645524955377 Change is -0.000000001381145 Root 12 : 2.142974841908513 Change is -0.000000008529554 Root 13 : 2.432126889178194 Change is -0.000000001427555 Root 14 : 2.707083189311761 Change is -0.000000002634907 Root 15 : 2.714398569862429 Change is -0.000000021951996 Root 16 : 2.998325728385628 Change is -0.000000000133066 Root 17 : 3.094820992315019 Change is -0.000000000023899 Root 18 : 3.159924909418270 Change is -0.000000010830457 Root 19 : 3.168132843632877 Change is -0.000000000610733 Root 20 : 3.215632954511635 Change is -0.000000000833120 Root 21 : 3.269330858362658 Change is -0.000000009549677 Root 22 : 3.271898115173573 Change is -0.000000000511424 Root 23 : 3.279639383867791 Change is -0.000000002030889 Root 24 : 3.392126167852155 Change is -0.000000000230999 Root 25 : 3.472184546568903 Change is -0.000000001457555 Root 26 : 3.493862849637728 Change is -0.000000000008773 Root 27 : 3.562178309749702 Change is -0.000000000005253 Root 28 : 3.596863587741305 Change is -0.000000001219041 Root 29 : 3.688010307384812 Change is -0.000000000027850 Root 30 : 3.689661208464084 Change is -0.000000000003490 Root 31 : 3.698325141418214 Change is -0.000000010272528 Root 32 : 3.709891021124306 Change is -0.000000000994658 Root 33 : 3.765191440249263 Change is -0.000000003171169 Root 34 : 3.786617131367888 Change is -0.000000004073785 Root 35 : 3.812370970856702 Change is -0.000000001791792 Root 36 : 3.829507011640903 Change is -0.000000003945478 Root 37 : 3.853022247695500 Change is -0.000000003446896 Root 38 : 3.951217884731428 Change is -0.000000001060177 Root 39 : 4.034152387074943 Change is -0.000000002013917 Root 40 : 4.055224198682197 Change is -0.000000031929379 Root 41 : 4.117949217715014 Change is -0.000000009330118 Root 42 : 4.129717345488849 Change is -0.000000006290915 Root 43 : 4.152559836831395 Change is -0.000000003022409 Root 44 : 4.185926994089587 Change is -0.000000007458773 Root 45 : 4.234101123029463 Change is -0.000000014049613 Root 46 : 4.259124340991764 Change is -0.000000000184882 Root 47 : 4.262527215019547 Change is -0.000000010344521 Root 48 : 4.402741245077959 Change is -0.000000002948497 Root 49 : 4.430048141161764 Change is -0.000000015369639 Root 50 : 4.453250957884782 Change is -0.000000001888686 Root 51 : 4.473973773377606 Change is -0.000000006432747 Root 52 : 4.500109204768058 Change is -0.000000001877461 Root 53 : 4.609377471764487 Change is -0.000000000016734 Root 54 : 4.649484438151958 Change is -0.000000003006303 Root 55 : 4.656679238071137 Change is -0.000000001924982 Root 56 : 4.710861326790215 Change is -0.000000014141625 Root 57 : 4.725802910593848 Change is -0.000000002463952 Root 58 : 4.729651210345522 Change is -0.000000002151236 Root 59 : 4.749913768142867 Change is -0.000000001983950 Root 60 : 4.804654427421386 Change is -0.000000000425685 Root 61 : 4.808762705524837 Change is -0.000000002215306 Root 62 : 4.843810246539388 Change is -0.000000034352526 Root 63 : 4.859609072363391 Change is -0.000000038905563 Root 64 : 4.928215797291492 Change is -0.000000014280112 Root 65 : 4.973895596957494 Change is -0.000000012206771 Root 66 : 5.009592004974238 Change is -0.000000006181658 Root 67 : 5.021475948323810 Change is -0.000000000665963 Root 68 : 5.040226460076976 Change is -0.000000000472152 Root 69 : 5.080533940660248 Change is -0.000000007705358 Root 70 : 5.081796482390898 Change is -0.000000001791387 Root 71 : 5.162057063958729 Change is -0.000000020895086 Root 72 : 5.179328300293530 Change is -0.000000011783401 Root 73 : 5.237268923664669 Change is -0.000000019804370 Root 74 : 5.244104761905082 Change is -0.000000000313904 Root 75 : 5.257577446061489 Change is -0.000000003265382 Root 76 : 5.276561981460653 Change is -0.000000049002936 Root 77 : 5.287379969503283 Change is -0.000000009329695 Root 78 : 5.306469801203604 Change is -0.000000000750769 Root 79 : 5.356875865661586 Change is -0.000000012161759 Root 80 : 5.377904637756235 Change is -0.000000006570263 Root 81 : 5.436028833407363 Change is -0.000000027588527 Root 82 : 5.456736086625862 Change is -0.000000031778022 Root 83 : 5.492843029188514 Change is -0.000000044411766 Root 84 : 5.534872909743151 Change is -0.000000199293331 Root 85 : 5.540999216700755 Change is -0.000000004551282 Root 86 : 5.546206375725201 Change is -0.000000053773440 Root 87 : 5.564983649116765 Change is -0.000000001157767 Root 88 : 5.570063752218399 Change is -0.000000071249814 Root 89 : 5.587244960848574 Change is -0.000000212220524 Root 90 : 5.623343717940476 Change is -0.000000029486577 Root 91 : 5.647135360364065 Change is -0.000000491386861 Root 92 : 5.708276678938309 Change is -0.000000009831423 Root 93 : 5.723826932419910 Change is -0.000000127010116 Root 94 : 5.747659235053535 Change is -0.000000448195315 Root 95 : 5.774167168389333 Change is -0.000000285293555 Root 96 : 5.800073928088941 Change is -0.000000043308613 Root 97 : 5.806150126667334 Change is -0.000000026231341 Root 98 : 5.823555555512415 Change is -0.000000229184655 Root 99 : 5.833681253347513 Change is -0.000001563662590 Root 100 : 5.849653006470395 Change is -0.000070789551879 Iteration 14 Dimension 444 NMult 1244 CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1. 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 0.005565799885765 Excitation Energies [eV] at current iteration: Root 1 : 0.412672717243283 Change is -0.000000000009269 Root 2 : 0.966926905753026 Change is -0.000000000000120 Root 3 : 0.979350595625988 Change is -0.000000007374712 Root 4 : 1.250306049277516 Change is -0.000000000085731 Root 5 : 1.489898091988130 Change is -0.000000000023185 Root 6 : 1.499005532405022 Change is -0.000000000010651 Root 7 : 1.513107158526761 Change is -0.000000000113051 Root 8 : 1.626865548766705 Change is -0.000000000007171 Root 9 : 1.689616186301419 Change is -0.000000000607212 Root 10 : 1.875088735914208 Change is -0.000000000084884 Root 11 : 1.976645524922270 Change is -0.000000000033106 Root 12 : 2.142974836517572 Change is -0.000000005390942 Root 13 : 2.432126884690600 Change is -0.000000004487594 Root 14 : 2.707083186191767 Change is -0.000000003119994 Root 15 : 2.714398567135381 Change is -0.000000002727048 Root 16 : 2.998325724201779 Change is -0.000000004183849 Root 17 : 3.094820987291656 Change is -0.000000005023363 Root 18 : 3.159924907018119 Change is -0.000000002400151 Root 19 : 3.168132843160787 Change is -0.000000000472090 Root 20 : 3.215632954019382 Change is -0.000000000492253 Root 21 : 3.269330857013965 Change is -0.000000001348693 Root 22 : 3.271898115117528 Change is -0.000000000056045 Root 23 : 3.279639383034880 Change is -0.000000000832911 Root 24 : 3.392126167545839 Change is -0.000000000306316 Root 25 : 3.472184545732904 Change is -0.000000000836000 Root 26 : 3.493862849459811 Change is -0.000000000177918 Root 27 : 3.562178309627300 Change is -0.000000000122402 Root 28 : 3.596863585790275 Change is -0.000000001951031 Root 29 : 3.688010307375967 Change is -0.000000000008845 Root 30 : 3.689661208460516 Change is -0.000000000003568 Root 31 : 3.698325140874235 Change is -0.000000000543979 Root 32 : 3.709891020399270 Change is -0.000000000725036 Root 33 : 3.765191440050860 Change is -0.000000000198402 Root 34 : 3.786617130625729 Change is -0.000000000742159 Root 35 : 3.812370970754668 Change is -0.000000000102034 Root 36 : 3.829507010916785 Change is -0.000000000724118 Root 37 : 3.853022246667186 Change is -0.000000001028314 Root 38 : 3.951217884624316 Change is -0.000000000107112 Root 39 : 4.034152382248189 Change is -0.000000004826754 Root 40 : 4.055224159918307 Change is -0.000000038763890 Root 41 : 4.117949208858914 Change is -0.000000008856100 Root 42 : 4.129717341495630 Change is -0.000000003993218 Root 43 : 4.152559833325613 Change is -0.000000003505782 Root 44 : 4.185926985487952 Change is -0.000000008601635 Root 45 : 4.234101122398558 Change is -0.000000000630905 Root 46 : 4.259124340920100 Change is -0.000000000071664 Root 47 : 4.262527213030801 Change is -0.000000001988745 Root 48 : 4.402741243856176 Change is -0.000000001221782 Root 49 : 4.430048138388005 Change is -0.000000002773760 Root 50 : 4.453250957082180 Change is -0.000000000802601 Root 51 : 4.473973773356900 Change is -0.000000000020706 Root 52 : 4.500109204761892 Change is -0.000000000006166 Root 53 : 4.609377471719777 Change is -0.000000000044710 Root 54 : 4.649484438109663 Change is -0.000000000042295 Root 55 : 4.656679236943960 Change is -0.000000001127178 Root 56 : 4.710861316415701 Change is -0.000000010374514 Root 57 : 4.725802905949560 Change is -0.000000004644288 Root 58 : 4.729651210328983 Change is -0.000000000016539 Root 59 : 4.749913767968545 Change is -0.000000000174322 Root 60 : 4.804654426871329 Change is -0.000000000550057 Root 61 : 4.808762704809913 Change is -0.000000000714924 Root 62 : 4.843810246156691 Change is -0.000000000382696 Root 63 : 4.859609037796406 Change is -0.000000034566985 Root 64 : 4.928215787200321 Change is -0.000000010091171 Root 65 : 4.973895591931075 Change is -0.000000005026419 Root 66 : 5.009592003567989 Change is -0.000000001406249 Root 67 : 5.021475948323813 Change is 0.000000000000002 Root 68 : 5.040226460076760 Change is -0.000000000000215 Root 69 : 5.080533940660216 Change is -0.000000000000032 Root 70 : 5.081796482138296 Change is -0.000000000252602 Root 71 : 5.162057061888604 Change is -0.000000002070124 Root 72 : 5.179328296148390 Change is -0.000000004145141 Root 73 : 5.237268913972361 Change is -0.000000009692308 Root 74 : 5.244104761033431 Change is -0.000000000871651 Root 75 : 5.257577440210127 Change is -0.000000005851363 Root 76 : 5.276561972561644 Change is -0.000000008899009 Root 77 : 5.287379967268407 Change is -0.000000002234875 Root 78 : 5.306469801187058 Change is -0.000000000016546 Root 79 : 5.356875864332536 Change is -0.000000001329050 Root 80 : 5.377904637753137 Change is -0.000000000003099 Root 81 : 5.436028816819484 Change is -0.000000016587879 Root 82 : 5.456736068442339 Change is -0.000000018183522 Root 83 : 5.492843029175680 Change is -0.000000000012834 Root 84 : 5.534872679968748 Change is -0.000000229774403 Root 85 : 5.540999214889554 Change is -0.000000001811200 Root 86 : 5.546206368105977 Change is -0.000000007619224 Root 87 : 5.564983648164104 Change is -0.000000000952661 Root 88 : 5.570063655332771 Change is -0.000000096885627 Root 89 : 5.587244704406229 Change is -0.000000256442344 Root 90 : 5.623343597884181 Change is -0.000000120056295 Root 91 : 5.647135152506655 Change is -0.000000207857410 Root 92 : 5.708276668789436 Change is -0.000000010148872 Root 93 : 5.723826922864876 Change is -0.000000009555034 Root 94 : 5.747658857321075 Change is -0.000000377732460 Root 95 : 5.774167166005832 Change is -0.000000002383501 Root 96 : 5.800073923285506 Change is -0.000000004803435 Root 97 : 5.806149952691531 Change is -0.000000173975802 Root 98 : 5.823555487347758 Change is -0.000000068164657 Root 99 : 5.833681016610790 Change is -0.000000236736724 Root 100 : 5.849610733811084 Change is -0.000042272659311 Iteration 15 Dimension 445 NMult 1245 CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1. 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 0.003113795986158 Excitation Energies [eV] at current iteration: Root 1 : 0.412672715624724 Change is -0.000000001618559 Root 2 : 0.966926905734991 Change is -0.000000000018035 Root 3 : 0.979350592944827 Change is -0.000000002681161 Root 4 : 1.250306049054767 Change is -0.000000000222750 Root 5 : 1.489898091899439 Change is -0.000000000088691 Root 6 : 1.499005532075398 Change is -0.000000000329624 Root 7 : 1.513107158508560 Change is -0.000000000018202 Root 8 : 1.626865548730049 Change is -0.000000000036655 Root 9 : 1.689616186279319 Change is -0.000000000022100 Root 10 : 1.875088734734502 Change is -0.000000001179706 Root 11 : 1.976645524735530 Change is -0.000000000186741 Root 12 : 2.142974836473028 Change is -0.000000000044544 Root 13 : 2.432126884623086 Change is -0.000000000067515 Root 14 : 2.707083185835595 Change is -0.000000000356172 Root 15 : 2.714398566745564 Change is -0.000000000389817 Root 16 : 2.998325724166762 Change is -0.000000000035017 Root 17 : 3.094820986074152 Change is -0.000000001217503 Root 18 : 3.159924906988496 Change is -0.000000000029624 Root 19 : 3.168132843082235 Change is -0.000000000078552 Root 20 : 3.215632953995891 Change is -0.000000000023491 Root 21 : 3.269330856656777 Change is -0.000000000357188 Root 22 : 3.271898113969231 Change is -0.000000001148297 Root 23 : 3.279639382893265 Change is -0.000000000141615 Root 24 : 3.392126167543286 Change is -0.000000000002554 Root 25 : 3.472184544463039 Change is -0.000000001269864 Root 26 : 3.493862848703332 Change is -0.000000000756479 Root 27 : 3.562178309579425 Change is -0.000000000047876 Root 28 : 3.596863585178050 Change is -0.000000000612224 Root 29 : 3.688010307375887 Change is -0.000000000000079 Root 30 : 3.689661208346383 Change is -0.000000000114133 Root 31 : 3.698325139723800 Change is -0.000000001150435 Root 32 : 3.709891020398083 Change is -0.000000000001187 Root 33 : 3.765191439932162 Change is -0.000000000118698 Root 34 : 3.786617129997374 Change is -0.000000000628355 Root 35 : 3.812370970734577 Change is -0.000000000020092 Root 36 : 3.829507010570907 Change is -0.000000000345878 Root 37 : 3.853022246666188 Change is -0.000000000000998 Root 38 : 3.951217879737682 Change is -0.000000004886634 Root 39 : 4.034152382230091 Change is -0.000000000018098 Root 40 : 4.055224156743231 Change is -0.000000003175076 Root 41 : 4.117949204696736 Change is -0.000000004162177 Root 42 : 4.129717341038615 Change is -0.000000000457015 Root 43 : 4.152559832015363 Change is -0.000000001310250 Root 44 : 4.185926979934172 Change is -0.000000005553780 Root 45 : 4.234101121339481 Change is -0.000000001059077 Root 46 : 4.259124340919191 Change is -0.000000000000909 Root 47 : 4.262527210858941 Change is -0.000000002171860 Root 48 : 4.402741243794543 Change is -0.000000000061633 Root 49 : 4.430048138381202 Change is -0.000000000006803 Root 50 : 4.453250956955309 Change is -0.000000000126871 Root 51 : 4.473973773152351 Change is -0.000000000204549 Root 52 : 4.500109204760692 Change is -0.000000000001200 Root 53 : 4.609377471511295 Change is -0.000000000208482 Root 54 : 4.649484438032681 Change is -0.000000000076983 Root 55 : 4.656679236888719 Change is -0.000000000055241 Root 56 : 4.710861312101656 Change is -0.000000004314046 Root 57 : 4.725802899969949 Change is -0.000000005979611 Root 58 : 4.729651210017352 Change is -0.000000000311632 Root 59 : 4.749913767909455 Change is -0.000000000059089 Root 60 : 4.804654426869797 Change is -0.000000000001532 Root 61 : 4.808762700337121 Change is -0.000000004472792 Root 62 : 4.843810242323961 Change is -0.000000003832730 Root 63 : 4.859609011197511 Change is -0.000000026598895 Root 64 : 4.928215785828599 Change is -0.000000001371721 Root 65 : 4.973895591456183 Change is -0.000000000474891 Root 66 : 5.009592003477671 Change is -0.000000000090319 Root 67 : 5.021475947747367 Change is -0.000000000576445 Root 68 : 5.040226460003475 Change is -0.000000000073286 Root 69 : 5.080533938812525 Change is -0.000000001847690 Root 70 : 5.081796481445633 Change is -0.000000000692663 Root 71 : 5.162057055393197 Change is -0.000000006495407 Root 72 : 5.179328291008745 Change is -0.000000005139645 Root 73 : 5.237268907075704 Change is -0.000000006896657 Root 74 : 5.244104759784546 Change is -0.000000001248886 Root 75 : 5.257577432126875 Change is -0.000000008083252 Root 76 : 5.276561969519241 Change is -0.000000003042403 Root 77 : 5.287379966708567 Change is -0.000000000559840 Root 78 : 5.306469801154019 Change is -0.000000000033040 Root 79 : 5.356875862788733 Change is -0.000000001543803 Root 80 : 5.377904634505756 Change is -0.000000003247380 Root 81 : 5.436028815908283 Change is -0.000000000911201 Root 82 : 5.456736067870061 Change is -0.000000000572278 Root 83 : 5.492843027301006 Change is -0.000000001874675 Root 84 : 5.534872553487237 Change is -0.000000126481511 Root 85 : 5.540999214659336 Change is -0.000000000230219 Root 86 : 5.546206342300673 Change is -0.000000025805304 Root 87 : 5.564983648155780 Change is -0.000000000008325 Root 88 : 5.570063544893028 Change is -0.000000110439744 Root 89 : 5.587244485493707 Change is -0.000000218912523 Root 90 : 5.623343470383769 Change is -0.000000127500413 Root 91 : 5.647135072682531 Change is -0.000000079824124 Root 92 : 5.708276593645908 Change is -0.000000075143529 Root 93 : 5.723826873752017 Change is -0.000000049112859 Root 94 : 5.747658464875477 Change is -0.000000392445598 Root 95 : 5.774167149480621 Change is -0.000000016525211 Root 96 : 5.800073896007742 Change is -0.000000027277764 Root 97 : 5.806149654677433 Change is -0.000000298014098 Root 98 : 5.823555471346982 Change is -0.000000016000776 Root 99 : 5.833680954867327 Change is -0.000000061743463 Root 100 : 5.849590342437597 Change is -0.000020391373487 Iteration 16 Dimension 446 NMult 1246 CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1. 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 0.001302625686092 Excitation Energies [eV] at current iteration: Root 1 : 0.412672715556230 Change is -0.000000000068494 Root 2 : 0.966926905734364 Change is -0.000000000000627 Root 3 : 0.979350592792675 Change is -0.000000000152153 Root 4 : 1.250306049019252 Change is -0.000000000035515 Root 5 : 1.489898091883223 Change is -0.000000000016216 Root 6 : 1.499005531671420 Change is -0.000000000403978 Root 7 : 1.513107158355090 Change is -0.000000000153470 Root 8 : 1.626865540805293 Change is -0.000000007924756 Root 9 : 1.689616186024599 Change is -0.000000000254720 Root 10 : 1.875088733464053 Change is -0.000000001270449 Root 11 : 1.976645524723710 Change is -0.000000000011820 Root 12 : 2.142974836105526 Change is -0.000000000367502 Root 13 : 2.432126883940835 Change is -0.000000000682250 Root 14 : 2.707083183424060 Change is -0.000000002411535 Root 15 : 2.714398563662057 Change is -0.000000003083507 Root 16 : 2.998325722225400 Change is -0.000000001941362 Root 17 : 3.094820983763137 Change is -0.000000002311016 Root 18 : 3.159924906862767 Change is -0.000000000125728 Root 19 : 3.168132843080064 Change is -0.000000000002171 Root 20 : 3.215632953818220 Change is -0.000000000177671 Root 21 : 3.269330856518128 Change is -0.000000000138649 Root 22 : 3.271898113821617 Change is -0.000000000147614 Root 23 : 3.279639382678829 Change is -0.000000000214436 Root 24 : 3.392126167090189 Change is -0.000000000453096 Root 25 : 3.472184544056814 Change is -0.000000000406226 Root 26 : 3.493862848514358 Change is -0.000000000188973 Root 27 : 3.562178308925785 Change is -0.000000000653640 Root 28 : 3.596863584695787 Change is -0.000000000482263 Root 29 : 3.688010307222179 Change is -0.000000000153708 Root 30 : 3.689661208288488 Change is -0.000000000057895 Root 31 : 3.698325139017807 Change is -0.000000000705993 Root 32 : 3.709891019965324 Change is -0.000000000432759 Root 33 : 3.765191439896481 Change is -0.000000000035682 Root 34 : 3.786617127520622 Change is -0.000000002476753 Root 35 : 3.812370970703485 Change is -0.000000000031092 Root 36 : 3.829507010510842 Change is -0.000000000060065 Root 37 : 3.853022246245727 Change is -0.000000000420461 Root 38 : 3.951217866673890 Change is -0.000000013063792 Root 39 : 4.034152381977761 Change is -0.000000000252330 Root 40 : 4.055224151624062 Change is -0.000000005119169 Root 41 : 4.117949204686878 Change is -0.000000000009858 Root 42 : 4.129717340900942 Change is -0.000000000137673 Root 43 : 4.152559827842117 Change is -0.000000004173246 Root 44 : 4.185926977964729 Change is -0.000000001969443 Root 45 : 4.234101120285698 Change is -0.000000001053783 Root 46 : 4.259124340919107 Change is -0.000000000000085 Root 47 : 4.262527205973874 Change is -0.000000004885067 Root 48 : 4.402741242945868 Change is -0.000000000848676 Root 49 : 4.430048137825231 Change is -0.000000000555970 Root 50 : 4.453250956803057 Change is -0.000000000152252 Root 51 : 4.473973764720788 Change is -0.000000008431563 Root 52 : 4.500109204234783 Change is -0.000000000525909 Root 53 : 4.609377471369720 Change is -0.000000000141575 Root 54 : 4.649484437012898 Change is -0.000000001019782 Root 55 : 4.656679236314075 Change is -0.000000000574645 Root 56 : 4.710861309412410 Change is -0.000000002689246 Root 57 : 4.725802892710221 Change is -0.000000007259728 Root 58 : 4.729651209324460 Change is -0.000000000692891 Root 59 : 4.749913767144601 Change is -0.000000000764854 Root 60 : 4.804654424788580 Change is -0.000000002081217 Root 61 : 4.808762692728735 Change is -0.000000007608385 Root 62 : 4.843810242239170 Change is -0.000000000084792 Root 63 : 4.859609001218272 Change is -0.000000009979240 Root 64 : 4.928215785637739 Change is -0.000000000190861 Root 65 : 4.973895591278959 Change is -0.000000000177224 Root 66 : 5.009592003118163 Change is -0.000000000359507 Root 67 : 5.021475946613323 Change is -0.000000001134044 Root 68 : 5.040226459855824 Change is -0.000000000147650 Root 69 : 5.080533938478015 Change is -0.000000000334510 Root 70 : 5.081796481011787 Change is -0.000000000433847 Root 71 : 5.162057055026030 Change is -0.000000000367168 Root 72 : 5.179328290672554 Change is -0.000000000336192 Root 73 : 5.237268906746193 Change is -0.000000000329510 Root 74 : 5.244104759529440 Change is -0.000000000255105 Root 75 : 5.257577422504638 Change is -0.000000009622237 Root 76 : 5.276561966366754 Change is -0.000000003152487 Root 77 : 5.287379966703140 Change is -0.000000000005427 Root 78 : 5.306469801152965 Change is -0.000000000001053 Root 79 : 5.356875849803686 Change is -0.000000012985047 Root 80 : 5.377904596268809 Change is -0.000000038236948 Root 81 : 5.436028815847411 Change is -0.000000000060872 Root 82 : 5.456736064009911 Change is -0.000000003860151 Root 83 : 5.492843021062912 Change is -0.000000006238093 Root 84 : 5.534872516840527 Change is -0.000000036646710 Root 85 : 5.540999213392128 Change is -0.000000001267207 Root 86 : 5.546206298169543 Change is -0.000000044131129 Root 87 : 5.564983647687081 Change is -0.000000000468699 Root 88 : 5.570063476374220 Change is -0.000000068518807 Root 89 : 5.587244372002045 Change is -0.000000113491661 Root 90 : 5.623343369568207 Change is -0.000000100815561 Root 91 : 5.647135040956065 Change is -0.000000031726466 Root 92 : 5.708276455796875 Change is -0.000000137849034 Root 93 : 5.723826747012042 Change is -0.000000126739975 Root 94 : 5.747658139267553 Change is -0.000000325607924 Root 95 : 5.774167025295101 Change is -0.000000124185521 Root 96 : 5.800073872056630 Change is -0.000000023951112 Root 97 : 5.806149400978975 Change is -0.000000253698459 Root 98 : 5.823555469648968 Change is -0.000000001698015 Root 99 : 5.833680943480992 Change is -0.000000011386334 Root 100 : 5.849582704781967 Change is -0.000007637655630 Convergence on energies, max DE= 7.64D-06. Convergence 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 0.6930 0.2061 -0.0722 0.0053 2 -0.0011 -0.0107 -0.0101 0.0000 3 0.3433 -1.4590 -1.7076 0.1239 4 -0.2446 1.2433 1.4931 0.1175 5 -0.0059 -0.0265 -0.0266 0.0001 6 -0.1795 -0.1725 0.0813 0.0025 7 0.0176 -0.0132 0.0127 0.0000 8 0.1828 -1.2067 1.1622 0.1132 9 0.0015 -0.0201 -0.0539 0.0001 10 0.2142 -0.9500 0.9703 0.0868 11 -0.0446 0.2939 0.0359 0.0043 12 -0.1602 0.9523 -0.9042 0.0919 13 0.0242 -0.1037 -0.1343 0.0017 14 -0.0056 -0.0209 -0.0323 0.0001 15 0.1779 0.0680 -0.0148 0.0024 16 -0.0412 0.0780 0.0715 0.0009 17 -0.1015 0.6600 0.8645 0.0905 18 -0.0672 0.9829 -0.6905 0.1121 19 0.0120 -0.1384 0.0869 0.0021 20 -0.0528 -0.1672 0.0470 0.0026 21 0.0556 -0.4791 0.3702 0.0296 22 0.0555 -0.3360 0.3463 0.0189 23 0.0258 -0.1889 0.0083 0.0029 24 -0.0334 0.3013 0.0383 0.0078 25 0.1818 0.9959 -0.9068 0.1571 26 0.1161 0.4597 -0.3942 0.0325 27 -0.0926 -0.0935 0.1594 0.0037 28 0.1599 -0.0201 0.0889 0.0030 29 0.0091 -0.0495 -0.0388 0.0004 30 -0.0035 -0.0258 -0.0037 0.0001 31 -0.0418 -0.0524 0.0889 0.0011 32 0.1091 -0.4208 -0.4696 0.0372 33 -0.1680 0.0514 0.2917 0.0107 34 0.0203 -0.0597 -0.0117 0.0004 35 0.1881 -1.1341 -1.3903 0.3040 36 -0.0461 -0.0479 -0.0809 0.0010 37 -0.0920 0.3305 -0.1094 0.0122 38 0.1028 -0.0318 0.0138 0.0011 39 -0.1447 -0.1597 -0.1000 0.0056 40 0.8665 0.2303 0.0453 0.0801 41 -0.1345 -0.0496 -0.1279 0.0037 42 -0.0283 -0.0016 -0.0305 0.0002 43 0.0792 0.0441 0.0042 0.0008 44 0.1010 0.0183 0.0068 0.0011 45 -0.2822 0.3444 0.2961 0.0297 46 -0.0238 0.0194 -0.0032 0.0001 47 -0.0412 0.0290 0.0038 0.0003 48 0.0191 -0.0464 -0.0332 0.0004 49 -0.1088 -0.1077 -0.0197 0.0026 50 0.2578 -0.2029 -0.2509 0.0186 51 -0.0066 0.1608 0.1430 0.0051 52 0.0758 -0.1137 -0.0928 0.0030 53 0.0042 -0.0068 -0.0054 0.0000 54 0.0132 -0.0227 -0.0541 0.0004 55 0.1278 -0.0518 0.0429 0.0024 56 0.4415 -0.1790 0.2573 0.0338 57 -0.2069 0.1024 -0.0827 0.0070 58 0.3034 -0.1179 0.2060 0.0172 59 0.0111 0.0266 0.0416 0.0003 60 -0.0298 -0.0271 0.0014 0.0002 61 -0.0421 0.0236 0.0439 0.0005 62 -0.5771 -0.7076 -0.7625 0.1679 63 0.1819 -0.2530 0.0091 0.0116 64 -0.1181 -0.0526 0.0212 0.0021 65 0.0426 -0.0250 -0.0067 0.0003 66 0.0068 -0.0574 0.0767 0.0011 67 0.0648 -0.0540 -0.0416 0.0011 68 -0.0213 0.0229 0.0021 0.0001 69 0.0380 -0.0557 0.0223 0.0006 70 -0.2149 0.5188 -0.1285 0.0413 71 -0.2058 -0.0465 -0.0173 0.0057 72 0.1855 0.0454 0.0107 0.0046 73 -0.0433 -0.0087 0.0052 0.0003 74 -0.0309 -0.0042 0.0077 0.0001 75 -0.0759 0.2102 -0.2262 0.0130 76 0.0690 0.0411 0.0400 0.0010 77 -0.0639 -0.0166 0.0151 0.0006 78 -0.0243 0.0164 0.0076 0.0001 79 -0.0144 -0.1922 -0.3103 0.0175 80 0.1155 -0.5370 -0.8293 0.1304 81 -0.1633 0.0477 -0.0186 0.0039 82 0.0055 0.0890 -0.0349 0.0012 83 -0.0668 0.0385 -0.1931 0.0058 84 0.6298 -0.8564 0.8167 0.2437 85 0.1614 -0.0369 0.0298 0.0038 86 0.5864 0.3838 -0.1334 0.0692 87 -0.0214 -0.0085 0.0123 0.0001 88 0.0146 0.3659 -0.1092 0.0199 89 0.0318 0.1596 0.0051 0.0036 90 0.0430 -0.3717 0.1848 0.0240 91 -0.0479 0.2143 -0.1607 0.0102 92 0.0954 0.0254 -0.3287 0.0165 93 -0.1298 0.0685 0.0075 0.0030 94 -0.1612 0.6993 0.8513 0.1746 95 0.5909 0.0265 -0.0020 0.0495 96 0.1417 -0.1351 -0.1868 0.0104 97 -0.0854 0.1328 0.2338 0.0113 98 -0.1633 -0.0760 -0.1541 0.0080 99 0.1293 0.0659 0.1550 0.0064 100 0.2929 0.0950 0.0083 0.0136 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0060 0.0058 -0.0155 0.0136 2 0.0001 0.0002 0.0001 0.0000 3 0.0090 -0.0371 -0.0479 0.0696 4 -0.0072 0.0343 0.0379 0.0387 5 0.0013 0.0017 -0.0012 0.0001 6 0.0023 -0.0058 0.0002 0.0005 7 -0.0008 -0.0005 0.0004 0.0000 8 0.0036 -0.0054 0.0039 0.0006 9 -0.0005 -0.0001 0.0007 0.0000 10 0.0075 -0.0087 0.0065 0.0017 11 -0.0003 -0.0009 -0.0031 0.0001 12 -0.0219 -0.0082 0.0062 0.0049 13 0.0008 -0.0043 -0.0047 0.0003 14 0.0007 0.0010 0.0013 0.0000 15 0.0002 -0.0062 0.0060 0.0005 16 0.0005 -0.0219 0.0163 0.0045 17 0.0023 -0.0278 -0.0400 0.0139 18 -0.0013 -0.0556 0.0403 0.0271 19 -0.0006 0.0072 -0.0061 0.0005 20 0.0069 0.0196 -0.0073 0.0027 21 0.0019 0.0279 -0.0187 0.0063 22 0.0016 0.0194 -0.0182 0.0039 23 0.0026 0.0087 -0.0079 0.0008 24 -0.0017 -0.0191 0.0018 0.0020 25 -0.0134 -0.0718 0.0639 0.0492 26 -0.0074 -0.0278 0.0341 0.0103 27 -0.0039 0.0224 0.0000 0.0026 28 0.0147 0.0103 0.0023 0.0016 29 -0.0015 0.0012 -0.0028 0.0001 30 0.0001 0.0018 -0.0056 0.0002 31 0.0041 0.0170 -0.0290 0.0056 32 -0.0007 -0.0006 -0.0038 0.0001 33 -0.0246 0.0030 -0.0228 0.0054 34 -0.0068 0.0153 0.0012 0.0013 35 -0.0117 0.0605 0.0749 0.0448 36 0.0112 0.0123 0.0200 0.0032 37 0.0017 -0.0169 0.0044 0.0015 38 -0.0280 -0.0045 -0.0146 0.0047 39 0.0073 0.0092 -0.0016 0.0006 40 -0.0015 -0.0048 0.0037 0.0002 41 0.0585 0.0040 0.0113 0.0157 42 0.0023 0.0007 0.0023 0.0000 43 -0.0126 -0.0180 0.0141 0.0030 44 0.0054 -0.0005 0.0038 0.0002 45 0.0136 -0.0109 -0.0167 0.0025 46 0.0013 -0.0008 -0.0001 0.0000 47 0.0013 -0.0020 -0.0009 0.0000 48 -0.0090 0.0052 0.0016 0.0005 49 0.0111 0.0035 -0.0201 0.0022 50 -0.0174 0.0028 0.0196 0.0028 51 -0.0008 -0.0058 -0.0064 0.0003 52 -0.0060 0.0092 0.0096 0.0009 53 -0.0013 0.0008 0.0008 0.0000 54 0.0011 0.0002 -0.0001 0.0000 55 -0.0101 0.0046 -0.0058 0.0006 56 -0.0339 -0.0169 0.0017 0.0055 57 0.0160 0.0015 -0.0058 0.0011 58 -0.0230 -0.0119 0.0012 0.0026 59 0.0014 0.0057 -0.0089 0.0004 60 0.0014 0.0034 0.0003 0.0001 61 -0.0005 0.0062 -0.0001 0.0001 62 0.0605 0.0435 0.0433 0.0278 63 -0.0165 0.0238 -0.0087 0.0034 64 0.0095 0.0082 0.0009 0.0006 65 -0.0002 -0.0036 -0.0059 0.0002 66 -0.0001 0.0053 -0.0073 0.0003 67 -0.0016 -0.0013 0.0007 0.0000 68 0.0018 -0.0024 -0.0003 0.0000 69 -0.0031 0.0071 -0.0026 0.0002 70 0.0111 -0.0470 0.0143 0.0091 71 -0.0045 0.0034 -0.0023 0.0001 72 0.0044 -0.0034 0.0038 0.0002 73 0.0012 -0.0045 0.0032 0.0001 74 0.0059 0.0034 -0.0025 0.0002 75 0.0181 -0.0234 0.0243 0.0051 76 0.0041 0.0001 0.0030 0.0001 77 0.0023 -0.0012 -0.0048 0.0001 78 0.0033 -0.0025 -0.0037 0.0001 79 0.0020 0.0155 0.0266 0.0032 80 -0.0107 0.0389 0.0635 0.0191 81 0.0125 0.0113 0.0129 0.0015 82 -0.0072 -0.0129 0.0012 0.0007 83 0.0091 -0.0073 0.0140 0.0011 84 -0.0703 0.0676 -0.0709 0.0477 85 -0.0183 0.0029 0.0007 0.0011 86 -0.0531 -0.0402 0.0135 0.0151 87 0.0028 0.0016 -0.0008 0.0000 88 0.0012 -0.0417 0.0175 0.0067 89 0.0181 -0.0166 0.0032 0.0020 90 0.0302 0.0345 -0.0101 0.0071 91 -0.0249 -0.0203 0.0048 0.0034 92 -0.0248 -0.0023 0.0367 0.0063 93 0.0090 0.0031 -0.0009 0.0003 94 0.0141 -0.0656 -0.0808 0.0348 95 -0.0685 -0.0043 -0.0074 0.0150 96 -0.0228 0.0136 0.0222 0.0037 97 0.0123 -0.0086 -0.0240 0.0025 98 -0.0189 -0.0069 0.0240 0.0031 99 -0.0009 0.0028 -0.0197 0.0012 100 -0.0352 -0.0060 0.0043 0.0040 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0370 0.0909 -0.0423 2 -0.0044 0.0002 0.0020 3 -1.0499 -0.3727 0.2024 4 0.5614 -0.7295 0.7527 5 0.0095 0.0263 -0.0255 6 0.0063 0.0239 0.0208 7 -0.0097 -0.0103 0.0020 8 -0.1264 0.6669 0.7311 9 -0.0116 0.0593 -0.0898 10 0.2752 -0.9410 -1.3073 11 -0.0575 1.2838 -0.8821 12 0.0240 -0.3941 -0.4693 13 1.9986 0.2092 0.2172 14 0.0116 -0.0169 0.0251 15 -0.0344 -0.0175 -0.0241 16 0.2357 -0.0653 -0.0677 17 0.1410 0.2677 -0.1989 18 0.0987 -0.2120 -0.3451 19 0.0211 0.0246 0.0512 20 -0.0770 0.0040 0.1513 21 -0.0662 0.1003 -0.2810 22 0.0057 -0.3778 0.1811 23 0.2257 0.1221 -0.0793 24 -0.3057 -0.1227 -0.0282 25 -0.0180 -0.1769 -0.2969 26 -0.0417 -0.1127 -0.0401 27 -0.4339 -0.0365 -0.0492 28 -0.3115 0.1472 0.1409 29 0.1099 0.0060 0.0348 30 0.0037 0.0221 0.0145 31 -0.4933 0.1711 0.0022 32 1.0376 0.0291 0.2350 33 -0.1682 0.1143 0.0494 34 -0.3825 -0.0529 -0.7353 35 0.4024 -0.2934 0.3803 36 -0.5875 -0.1334 0.4349 37 -0.0495 -0.0397 -0.1205 38 -0.4450 -0.1136 0.6179 39 1.0556 0.0764 0.1425 40 0.1238 0.0393 0.1722 41 -0.1228 0.0755 0.2649 42 -0.0304 0.0055 -0.0259 43 0.0797 -0.1025 -0.0828 44 0.0935 0.3084 -0.1601 45 0.1617 -0.0365 0.1653 46 0.0343 0.0047 0.0042 47 -0.0938 0.0505 0.0485 48 -0.0346 -0.0232 -0.0886 49 0.0953 0.2245 -0.1516 50 0.0025 -0.0749 -0.0199 51 -0.1142 -0.0264 -0.0614 52 0.0165 0.0754 -0.0916 53 -0.0052 0.0104 -0.0144 54 -0.0383 -0.1713 0.1889 55 -0.0164 0.0397 0.0071 56 0.0125 0.0087 -0.0483 57 0.0312 0.0738 -0.1729 58 -0.0393 0.2397 0.1486 59 -0.0161 -0.0432 -0.0020 60 -0.0612 -0.0209 -0.0440 61 0.0849 0.0725 -0.0451 62 0.0243 -0.3897 0.4159 63 0.0277 -0.0723 0.1049 64 -0.0704 0.0112 -0.1119 65 0.0157 0.1588 -0.1710 66 -0.0126 0.0343 0.0190 67 -0.0444 0.0030 -0.0680 68 0.0178 0.0110 0.0095 69 -0.0229 0.0566 0.1013 70 -0.1638 -0.0200 -0.2787 71 -0.0115 0.1329 0.1244 72 -0.0010 -0.1296 -0.1074 73 0.0010 -0.0224 -0.0645 74 0.0256 -0.0481 0.0812 75 0.0632 -0.2376 -0.2616 76 -0.0002 -0.0447 -0.0516 77 0.0042 0.0607 0.0163 78 0.0330 -0.0099 0.0194 79 0.1396 -0.2517 0.2593 80 0.4613 -0.4475 0.4405 81 -0.3378 -0.3858 0.2549 82 0.0220 -0.0184 -0.0462 83 -0.0311 -0.2287 0.1051 84 -0.0597 0.1588 0.4738 85 -0.0496 0.0205 0.0004 86 -0.0122 -0.1308 -0.0617 87 0.0147 0.0127 0.0092 88 0.0334 -0.0255 -0.2273 89 0.0094 -0.0441 -0.0173 90 -0.1569 0.0091 0.1376 91 0.1592 -0.0386 -0.1184 92 -0.7250 -0.3797 0.0492 93 -0.5457 0.0238 -0.1808 94 0.0167 0.3935 -0.3850 95 -0.0216 -0.0381 0.0857 96 -0.1146 0.0563 -0.2207 97 -0.0293 0.1518 -0.0660 98 -0.1082 0.1488 -0.1471 99 -0.0619 -0.0224 -0.1512 100 -0.1273 0.0925 -0.3470 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0002 0.0005 0.0007 21.8331 2 0.0000 0.0000 0.0000 -0.0022 3 -0.0095 0.0138 -0.0097 -34.9772 4 -0.0041 -0.0250 0.0285 -2.9030 5 0.0000 0.0000 0.0000 0.3756 6 0.0000 -0.0001 0.0000 -0.5143 7 0.0000 0.0000 0.0000 0.0596 8 -0.0005 -0.0036 0.0029 -4.7586 9 0.0000 0.0000 -0.0001 -0.2474 10 0.0021 0.0082 -0.0085 5.9278 11 0.0000 -0.0012 0.0028 5.1322 12 -0.0005 0.0032 -0.0029 -0.6677 13 0.0015 -0.0009 -0.0010 -0.9727 14 0.0000 0.0000 0.0000 0.0563 15 0.0000 0.0001 -0.0001 -0.1041 16 0.0001 0.0014 -0.0011 0.9566 17 0.0003 -0.0074 0.0080 1.7098 18 -0.0001 0.0118 -0.0139 -4.6087 19 0.0000 0.0002 -0.0003 -0.3035 20 -0.0005 0.0001 -0.0011 -3.0986 21 -0.0001 0.0028 0.0053 15.5754 22 0.0000 -0.0073 -0.0033 -20.8232 23 0.0006 0.0011 0.0006 4.4575 24 0.0005 0.0023 -0.0001 5.3110 25 0.0002 0.0127 -0.0190 -11.1442 26 0.0003 0.0031 -0.0014 3.8104 27 0.0017 -0.0008 0.0000 1.5580 28 -0.0046 0.0015 0.0003 -4.8971 29 -0.0002 0.0000 -0.0001 -0.4499 30 0.0000 0.0000 -0.0001 -0.0709 31 -0.0020 0.0029 -0.0001 1.4289 32 -0.0008 0.0000 -0.0009 -2.8828 33 0.0041 0.0003 -0.0011 5.7134 34 0.0026 -0.0008 -0.0009 1.5341 35 -0.0047 -0.0178 0.0285 10.1657 36 -0.0066 -0.0016 0.0087 0.8037 37 -0.0001 0.0007 -0.0005 0.0937 38 0.0124 0.0005 -0.0090 6.4214 39 0.0077 0.0007 -0.0002 12.9307 40 -0.0002 -0.0002 0.0006 0.4228 41 -0.0072 0.0003 0.0030 -6.0630 42 -0.0001 0.0000 -0.0001 -0.1971 43 -0.0010 0.0018 -0.0012 -0.4983 44 0.0005 -0.0001 -0.0006 -0.3720 45 0.0022 0.0004 -0.0028 -0.2692 46 0.0000 0.0000 0.0000 0.0595 47 -0.0001 -0.0001 0.0000 -0.3971 48 0.0003 -0.0001 -0.0001 0.0650 49 0.0011 0.0008 0.0030 7.0751 50 0.0000 -0.0002 -0.0004 -0.9214 51 0.0001 0.0002 0.0004 0.9107 52 -0.0001 0.0007 -0.0009 -0.4133 53 0.0000 0.0000 0.0000 0.0036 54 0.0000 0.0000 0.0000 -0.1279 55 0.0002 0.0002 0.0000 0.4237 56 -0.0004 -0.0001 -0.0001 -0.8878 57 0.0005 0.0001 0.0010 2.1890 58 0.0009 -0.0029 0.0002 -2.4126 59 0.0000 -0.0002 0.0000 -0.3365 60 -0.0001 -0.0001 0.0000 -0.2212 61 0.0000 0.0004 0.0000 0.5434 62 0.0015 -0.0170 0.0180 3.3289 63 -0.0005 -0.0017 -0.0009 -4.0898 64 -0.0007 0.0001 -0.0001 -0.8842 65 0.0000 -0.0006 0.0010 0.5449 66 0.0000 0.0002 -0.0001 0.0566 67 0.0001 0.0000 0.0000 0.0276 68 0.0000 0.0000 0.0000 0.0028 69 0.0001 0.0004 -0.0003 0.2696 70 -0.0018 0.0009 -0.0040 -6.1363 71 0.0001 0.0005 -0.0003 0.2689 72 0.0000 0.0004 -0.0004 0.0434 73 0.0000 0.0001 -0.0002 -0.1257 74 0.0002 -0.0002 -0.0002 -0.2654 75 0.0011 0.0056 -0.0064 0.4226 76 0.0000 0.0000 -0.0002 -0.1939 77 0.0000 -0.0001 -0.0001 -0.1734 78 0.0001 0.0000 -0.0001 0.0727 79 0.0003 -0.0039 0.0069 3.9417 80 -0.0049 -0.0174 0.0280 6.7207 81 -0.0042 -0.0044 0.0033 -6.2378 82 -0.0002 0.0002 -0.0001 0.0273 83 -0.0003 0.0017 0.0015 3.3296 84 0.0042 0.0107 -0.0336 -21.6487 85 0.0009 0.0001 0.0000 1.1208 86 0.0006 0.0053 -0.0008 5.8645 87 0.0000 0.0000 0.0000 0.0613 88 0.0000 0.0011 -0.0040 -3.3056 89 0.0002 0.0007 -0.0001 0.9741 90 -0.0047 0.0003 -0.0014 -6.6299 91 -0.0040 0.0008 -0.0006 -4.2511 92 0.0180 0.0009 0.0018 23.2666 93 -0.0049 0.0001 0.0002 -5.2347 94 0.0002 -0.0258 0.0311 6.1463 95 0.0015 0.0002 -0.0006 1.1207 96 0.0026 0.0008 -0.0049 -1.6944 97 -0.0004 -0.0013 0.0016 -0.0960 98 0.0021 -0.0010 -0.0035 -2.7571 99 0.0001 -0.0001 0.0030 3.2645 100 0.0045 -0.0006 -0.0015 2.6754 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0256 0.0187 0.0031 -11.1811 2 0.0000 0.0000 0.0000 0.0042 3 -0.3605 0.5438 -0.3457 38.2699 4 -0.1373 -0.9070 1.1238 -18.7427 5 -0.0001 -0.0007 0.0007 0.0177 6 -0.0011 -0.0041 0.0017 0.8348 7 -0.0002 0.0001 0.0000 0.0020 8 -0.0231 -0.8048 0.8497 -5.1286 9 0.0000 -0.0012 0.0048 -0.8562 10 0.0589 0.8939 -1.2685 74.3909 11 0.0026 0.3774 -0.0316 -82.0973 12 -0.0038 -0.3753 0.4243 -10.6423 13 0.0484 -0.0217 -0.0292 0.5742 14 -0.0001 0.0004 -0.0008 0.1233 15 -0.0061 -0.0012 0.0004 1.6384 16 -0.0097 -0.0051 -0.0048 4.6313 17 -0.0143 0.1767 -0.1719 2.2562 18 -0.0066 -0.2084 0.2383 -5.4826 19 0.0003 -0.0034 0.0044 -0.3040 20 0.0041 -0.0007 0.0071 -2.4812 21 -0.0037 -0.0481 -0.1040 36.7236 22 0.0003 0.1270 0.0627 -44.7831 23 0.0058 -0.0231 -0.0007 4.2234 24 0.0102 -0.0370 -0.0011 6.5593 25 -0.0033 -0.1762 0.2692 -21.1593 26 -0.0048 -0.0518 0.0158 9.6337 27 0.0402 0.0034 -0.0078 -8.4310 28 -0.0498 -0.0030 0.0125 9.4835 29 0.0010 -0.0003 -0.0013 0.1517 30 0.0000 -0.0006 -0.0001 0.1497 31 0.0206 -0.0090 0.0002 -2.7892 32 0.1132 -0.0122 -0.1104 2.2150 33 0.0282 0.0059 0.0144 -11.4359 34 -0.0078 0.0032 0.0086 -0.9408 35 0.0757 0.3328 -0.5288 28.3451 36 0.0271 0.0064 -0.0352 0.4082 37 0.0046 -0.0131 0.0132 -1.0875 38 -0.0457 0.0036 0.0085 7.9183 39 -0.1528 -0.0122 -0.0143 42.2429 40 0.1072 0.0091 0.0078 -29.2488 41 0.0165 -0.0037 -0.0339 4.9774 42 0.0009 0.0000 0.0008 -0.3863 43 0.0063 -0.0045 -0.0003 -0.3381 44 0.0094 0.0056 -0.0011 -3.2954 45 -0.0456 -0.0126 0.0490 2.1760 46 -0.0008 0.0001 0.0000 0.1743 47 0.0039 0.0015 0.0002 -1.3006 48 -0.0007 0.0011 0.0029 -0.7923 49 -0.0104 -0.0242 0.0030 7.4402 50 0.0006 0.0152 0.0050 -4.9071 51 0.0008 -0.0042 -0.0088 2.8923 52 0.0013 -0.0086 0.0085 -0.2756 53 0.0000 -0.0001 0.0001 0.0034 54 -0.0005 0.0039 -0.0102 1.6118 55 -0.0021 -0.0021 0.0003 0.9072 56 0.0055 -0.0016 -0.0124 1.9917 57 -0.0065 0.0076 0.0143 -3.6278 58 -0.0119 -0.0283 0.0306 2.2551 59 -0.0002 -0.0011 -0.0001 0.3326 60 0.0018 0.0006 -0.0001 -0.5489 61 -0.0036 0.0017 -0.0020 0.9068 62 -0.0140 0.2758 -0.3171 13.0479 63 0.0050 0.0183 0.0010 -5.7270 64 0.0083 -0.0006 -0.0024 -1.2633 65 0.0007 -0.0040 0.0011 0.5065 66 -0.0001 -0.0020 0.0015 0.1404 67 -0.0029 -0.0002 0.0028 0.0488 68 -0.0004 0.0003 0.0000 0.0251 69 -0.0009 -0.0032 0.0023 0.4173 70 0.0352 -0.0104 0.0358 -14.2875 71 0.0024 -0.0062 -0.0022 1.4084 72 -0.0002 -0.0059 -0.0012 1.7042 73 0.0000 0.0002 -0.0003 0.0440 74 -0.0008 0.0002 0.0006 -0.0088 75 -0.0048 -0.0499 0.0592 -1.0420 76 0.0000 -0.0018 -0.0021 0.9232 77 -0.0003 -0.0010 0.0002 0.2428 78 -0.0008 -0.0002 0.0001 0.1926 79 -0.0020 0.0484 -0.0805 8.0343 80 0.0533 0.2403 -0.3653 16.9121 81 0.0552 -0.0184 -0.0048 -7.5415 82 0.0001 -0.0016 0.0016 -0.0222 83 0.0021 -0.0088 -0.0203 6.3714 84 -0.0376 -0.1360 0.3870 -50.2977 85 -0.0080 -0.0008 0.0000 2.0650 86 -0.0071 -0.0502 0.0082 11.5768 87 -0.0003 -0.0001 0.0001 0.0729 88 0.0005 -0.0093 0.0248 -3.7689 89 0.0003 -0.0070 -0.0001 1.6090 90 -0.0068 -0.0034 0.0254 -3.6074 91 -0.0076 -0.0083 0.0190 -0.7369 92 -0.0691 -0.0096 -0.0162 22.3821 93 0.0709 0.0016 -0.0014 -16.7675 94 -0.0027 0.2752 -0.3277 13.0155 95 -0.0128 -0.0010 -0.0002 3.2855 96 -0.0162 -0.0076 0.0412 -4.0962 97 0.0025 0.0202 -0.0154 -1.7036 98 0.0177 -0.0113 0.0227 -6.8440 99 -0.0080 -0.0015 -0.0234 7.7612 100 -0.0373 0.0088 -0.0029 7.3954 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0042 0.0012 0.0011 -0.0043 2 0.0000 0.0000 0.0000 0.0000 3 0.0031 0.0542 0.0819 -0.0927 4 0.0018 0.0427 0.0566 -0.0674 5 0.0000 0.0000 0.0000 0.0000 6 -0.0004 0.0010 0.0000 -0.0004 7 0.0000 0.0000 0.0000 0.0000 8 0.0007 0.0066 0.0046 -0.0079 9 0.0000 0.0000 0.0000 0.0000 10 0.0016 0.0083 0.0063 -0.0108 11 0.0000 -0.0003 -0.0001 0.0002 12 0.0035 -0.0078 -0.0056 0.0066 13 0.0000 0.0004 0.0006 -0.0007 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 -0.0004 -0.0001 0.0003 16 0.0000 -0.0017 0.0012 0.0004 17 -0.0002 -0.0184 -0.0346 0.0354 18 0.0001 -0.0546 -0.0278 0.0549 19 0.0000 -0.0010 -0.0005 0.0010 20 -0.0004 -0.0033 -0.0003 0.0027 21 0.0001 -0.0133 -0.0069 0.0135 22 0.0001 -0.0065 -0.0063 0.0085 23 0.0001 -0.0016 -0.0001 0.0011 24 0.0001 -0.0058 0.0001 0.0038 25 -0.0024 -0.0715 -0.0579 0.0879 26 -0.0009 -0.0128 -0.0134 0.0180 27 0.0004 -0.0021 0.0000 0.0012 28 0.0023 -0.0002 0.0002 -0.0016 29 0.0000 -0.0001 0.0001 0.0000 30 0.0000 0.0000 0.0000 0.0000 31 -0.0002 -0.0009 -0.0026 0.0024 32 -0.0001 0.0002 0.0018 -0.0013 33 0.0041 0.0002 -0.0066 0.0016 34 -0.0001 -0.0009 0.0000 0.0007 35 -0.0022 -0.0686 -0.1042 0.1167 36 -0.0005 -0.0006 -0.0016 0.0018 37 -0.0002 -0.0056 -0.0005 0.0042 38 -0.0029 0.0001 -0.0002 0.0020 39 -0.0010 -0.0015 0.0002 0.0016 40 -0.0013 -0.0011 0.0002 0.0015 41 -0.0079 -0.0002 -0.0014 0.0063 42 -0.0001 0.0000 -0.0001 0.0001 43 -0.0010 -0.0008 0.0001 0.0012 44 0.0005 0.0000 0.0000 -0.0004 45 -0.0038 -0.0038 -0.0050 0.0084 46 0.0000 0.0000 0.0000 0.0000 47 -0.0001 -0.0001 0.0000 0.0001 48 -0.0002 -0.0002 -0.0001 0.0003 49 -0.0012 -0.0004 0.0004 0.0008 50 -0.0045 -0.0006 -0.0049 0.0067 51 0.0000 -0.0009 -0.0009 0.0012 52 -0.0005 -0.0010 -0.0009 0.0016 53 0.0000 0.0000 0.0000 0.0000 54 0.0000 0.0000 0.0000 0.0000 55 -0.0013 -0.0002 -0.0002 0.0012 56 -0.0150 0.0030 0.0004 0.0077 57 -0.0033 0.0002 0.0005 0.0018 58 -0.0070 0.0014 0.0002 0.0036 59 0.0000 0.0002 -0.0004 0.0001 60 0.0000 -0.0001 0.0000 0.0001 61 0.0000 0.0001 0.0000 -0.0001 62 -0.0349 -0.0308 -0.0330 0.0658 63 -0.0030 -0.0060 -0.0001 0.0061 64 -0.0011 -0.0004 0.0000 0.0010 65 0.0000 0.0001 0.0000 -0.0001 66 0.0000 -0.0003 -0.0006 0.0006 67 -0.0001 0.0001 0.0000 0.0000 68 0.0000 -0.0001 0.0000 0.0001 69 -0.0001 -0.0004 -0.0001 0.0004 70 -0.0024 -0.0244 -0.0018 0.0191 71 0.0009 -0.0002 0.0000 -0.0005 72 0.0008 -0.0002 0.0000 -0.0005 73 -0.0001 0.0000 0.0000 0.0000 74 -0.0002 0.0000 0.0000 0.0001 75 -0.0014 -0.0049 -0.0055 0.0079 76 0.0003 0.0000 0.0001 -0.0003 77 -0.0001 0.0000 -0.0001 0.0001 78 -0.0001 0.0000 0.0000 0.0001 79 0.0000 -0.0030 -0.0083 0.0075 80 -0.0012 -0.0209 -0.0527 0.0498 81 -0.0020 0.0005 -0.0002 0.0012 82 0.0000 -0.0011 0.0000 0.0008 83 -0.0006 -0.0003 -0.0027 0.0024 84 -0.0443 -0.0579 -0.0579 0.1067 85 -0.0030 -0.0001 0.0000 0.0020 86 -0.0312 -0.0154 -0.0018 0.0323 87 -0.0001 0.0000 0.0000 0.0001 88 0.0000 -0.0153 -0.0019 0.0114 89 0.0006 -0.0027 0.0000 0.0014 90 0.0013 -0.0128 -0.0019 0.0089 91 0.0012 -0.0043 -0.0008 0.0026 92 -0.0024 -0.0001 -0.0120 0.0097 93 -0.0012 0.0002 0.0000 0.0006 94 -0.0023 -0.0459 -0.0688 0.0779 95 -0.0404 -0.0001 0.0000 0.0270 96 -0.0032 -0.0018 -0.0041 0.0061 97 -0.0011 -0.0011 -0.0056 0.0052 98 0.0031 0.0005 -0.0037 0.0001 99 -0.0001 0.0002 -0.0031 0.0020 100 -0.0103 -0.0006 0.0000 0.0072 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 0.4127 eV 3004.42 nm f=0.0053 133 ->135 0.69533 133 ->140 0.12014 Excited State 2: Singlet-A 0.9669 eV 1282.25 nm f=0.0000 133 ->134 0.70650 Excited State 3: Singlet-A 0.9794 eV 1265.98 nm f=0.1239 125 ->144 -0.12127 131 ->144 -0.10610 133 ->138 0.56957 133 ->144 0.33425 Excited State 4: Singlet-A 1.2503 eV 991.63 nm f=0.1175 125 ->144 -0.21367 131 ->144 -0.14529 133 ->138 -0.36945 133 ->144 0.48755 Excited State 5: Singlet-A 1.4899 eV 832.17 nm f=0.0001 133 ->136 0.31004 133 ->137 0.24881 133 ->139 0.57677 Excited State 6: Singlet-A 1.4990 eV 827.11 nm f=0.0025 133 ->135 -0.11965 133 ->140 0.69413 Excited State 7: Singlet-A 1.5131 eV 819.40 nm f=0.0000 133 ->136 0.63292 133 ->139 -0.29331 Excited State 8: Singlet-A 1.6269 eV 762.10 nm f=0.1132 125 ->148 -0.11690 126 ->144 -0.11057 127 ->144 0.10240 129 ->144 -0.14593 131 ->148 -0.10617 133 ->142 0.51962 133 ->148 0.33356 Excited State 9: Singlet-A 1.6896 eV 733.80 nm f=0.0001 133 ->137 0.65141 133 ->139 -0.26834 Excited State 10: Singlet-A 1.8751 eV 661.22 nm f=0.0868 122 ->144 0.11562 125 ->148 0.13638 126 ->144 0.24572 127 ->144 -0.26068 129 ->144 0.34724 133 ->142 0.34656 Excited State 11: Singlet-A 1.9766 eV 627.25 nm f=0.0043 125 ->144 0.40395 129 ->148 0.10471 130 ->144 0.20370 131 ->144 0.25213 133 ->144 0.35196 Excited State 12: Singlet-A 2.1430 eV 578.56 nm f=0.0919 126 ->144 0.12543 129 ->144 0.16078 133 ->142 -0.28102 133 ->147 -0.11093 133 ->148 0.56498 Excited State 13: Singlet-A 2.4321 eV 509.78 nm f=0.0017 126 ->142 0.10068 126 ->148 0.35373 127 ->142 0.13356 127 ->148 0.45965 128 ->148 0.12957 132 ->148 0.16296 Excited State 14: Singlet-A 2.7071 eV 458.00 nm f=0.0001 133 ->141 0.69790 Excited State 15: Singlet-A 2.7144 eV 456.76 nm f=0.0024 126 ->144 0.34897 127 ->144 0.48041 128 ->144 0.14806 132 ->144 0.21716 Excited State 16: Singlet-A 2.9983 eV 413.51 nm f=0.0009 132 ->135 0.68390 132 ->140 0.13747 Excited State 17: Singlet-A 3.0948 eV 400.62 nm f=0.0905 132 ->142 0.13130 133 ->149 0.60631 133 ->156 -0.18787 133 ->157 -0.12975 Excited State 18: Singlet-A 3.1599 eV 392.36 nm f=0.1121 125 ->148 0.21659 131 ->142 0.19316 131 ->148 0.15792 132 ->138 0.46323 133 ->148 0.12433 133 ->151 -0.17094 133 ->153 -0.18883 Excited State 19: Singlet-A 3.1681 eV 391.35 nm f=0.0021 133 ->143 0.66579 133 ->145 0.19102 Excited State 20: Singlet-A 3.2156 eV 385.57 nm f=0.0026 133 ->147 0.63824 133 ->148 0.10896 133 ->150 0.18753 Excited State 21: Singlet-A 3.2693 eV 379.23 nm f=0.0296 125 ->148 0.27968 126 ->148 0.13591 127 ->148 -0.15990 129 ->148 0.26912 130 ->148 0.11337 131 ->148 0.19333 132 ->138 -0.22982 133 ->145 -0.12629 133 ->146 -0.11949 133 ->153 0.10639 Excited State 22: Singlet-A 3.2719 eV 378.94 nm f=0.0189 125 ->148 0.21499 126 ->148 -0.22167 127 ->148 0.23361 129 ->148 -0.28127 130 ->148 0.13265 131 ->148 0.18006 132 ->138 -0.19306 133 ->153 0.10672 Excited State 23: Singlet-A 3.2796 eV 378.04 nm f=0.0029 129 ->148 0.10199 133 ->143 -0.16458 133 ->145 0.41701 133 ->146 0.38918 133 ->147 0.12865 133 ->156 -0.16736 133 ->157 -0.10364 Excited State 24: Singlet-A 3.3921 eV 365.51 nm f=0.0078 133 ->145 0.18452 133 ->146 0.11418 133 ->149 0.25131 133 ->156 0.42107 133 ->157 0.22661 133 ->159 -0.15711 133 ->161 0.23213 133 ->165 -0.11401 Excited State 25: Singlet-A 3.4722 eV 357.08 nm f=0.1571 132 ->138 0.28993 133 ->150 -0.25419 133 ->151 0.38293 133 ->153 0.35003 133 ->154 -0.13308 133 ->159 0.13196 Excited State 26: Singlet-A 3.4939 eV 354.86 nm f=0.0325 132 ->138 0.12426 133 ->147 -0.14987 133 ->150 0.49691 133 ->151 0.16823 133 ->152 0.12210 133 ->153 0.22548 133 ->154 0.19070 133 ->159 -0.14181 133 ->161 -0.13794 Excited State 27: Singlet-A 3.5622 eV 348.06 nm f=0.0037 133 ->145 0.10068 133 ->150 0.28796 133 ->153 -0.17144 133 ->154 -0.34244 133 ->155 -0.18841 133 ->156 0.14299 133 ->159 0.36451 Excited State 28: Singlet-A 3.5969 eV 344.70 nm f=0.0030 133 ->156 -0.28565 133 ->157 0.57081 133 ->159 0.11185 133 ->162 0.16280 Excited State 29: Singlet-A 3.6880 eV 336.18 nm f=0.0004 132 ->134 -0.20915 133 ->145 -0.42611 133 ->146 0.48720 Excited State 30: Singlet-A 3.6897 eV 336.03 nm f=0.0001 132 ->134 0.66535 133 ->145 -0.12988 133 ->146 0.14756 Excited State 31: Singlet-A 3.6983 eV 335.24 nm f=0.0011 118 ->139 -0.19672 119 ->139 -0.10705 120 ->139 0.29538 121 ->139 0.46031 122 ->139 0.27324 128 ->139 0.11399 Excited State 32: Singlet-A 3.7099 eV 334.20 nm f=0.0372 131 ->138 0.18664 132 ->142 0.20595 133 ->146 -0.11568 133 ->150 0.13133 133 ->151 0.11942 133 ->154 -0.11743 133 ->156 -0.28531 133 ->157 -0.12812 133 ->159 -0.14940 133 ->161 0.36256 133 ->162 0.10207 133 ->165 -0.17356 Excited State 33: Singlet-A 3.7652 eV 329.29 nm f=0.0107 133 ->151 0.44905 133 ->153 -0.42675 133 ->154 0.16627 133 ->162 -0.10528 Excited State 34: Singlet-A 3.7866 eV 327.43 nm f=0.0004 107 ->136 -0.12844 114 ->136 0.14527 115 ->136 0.39749 116 ->136 -0.29694 118 ->136 0.13809 119 ->136 0.37911 Excited State 35: Singlet-A 3.8124 eV 325.22 nm f=0.3040 131 ->138 0.38365 132 ->142 0.39451 133 ->138 0.10808 133 ->149 -0.12644 133 ->156 0.12500 133 ->159 0.13474 133 ->161 -0.21071 Excited State 36: Singlet-A 3.8295 eV 323.76 nm f=0.0010 105 ->134 -0.11942 109 ->134 0.56740 110 ->134 -0.14158 111 ->134 -0.23881 117 ->134 0.20830 Excited State 37: Singlet-A 3.8530 eV 321.78 nm f=0.0122 125 ->135 0.12408 130 ->135 0.10765 131 ->135 0.65956 131 ->140 0.13626 Excited State 38: Singlet-A 3.9512 eV 313.79 nm f=0.0011 115 ->136 0.10114 115 ->137 0.48198 116 ->137 0.26670 118 ->137 -0.21630 119 ->137 -0.22623 121 ->137 -0.17549 122 ->137 -0.11729 Excited State 39: Singlet-A 4.0342 eV 307.34 nm f=0.0056 131 ->138 0.45331 132 ->140 -0.11167 132 ->142 -0.37193 132 ->148 -0.24564 Excited State 40: Singlet-A 4.0552 eV 305.74 nm f=0.0801 126 ->144 -0.10794 127 ->144 -0.13717 129 ->138 -0.11603 132 ->144 0.55768 133 ->162 0.20109 Excited State 41: Singlet-A 4.1179 eV 301.08 nm f=0.0037 132 ->140 0.15647 132 ->144 -0.19833 133 ->161 -0.15776 133 ->162 0.49116 133 ->169 0.28229 Excited State 42: Singlet-A 4.1297 eV 300.22 nm f=0.0002 131 ->136 0.15362 132 ->136 0.68006 Excited State 43: Singlet-A 4.1526 eV 298.57 nm f=0.0008 132 ->135 -0.13048 132 ->140 0.64269 132 ->142 -0.10224 132 ->144 0.10303 Excited State 44: Singlet-A 4.1859 eV 296.19 nm f=0.0011 130 ->144 -0.16307 133 ->154 0.30717 133 ->155 0.14864 133 ->159 0.36633 133 ->163 0.12185 133 ->165 -0.27142 133 ->173 -0.15407 Excited State 45: Singlet-A 4.2341 eV 292.82 nm f=0.0297 130 ->138 0.27952 130 ->144 0.48140 131 ->144 -0.26971 133 ->159 0.12293 Excited State 46: Singlet-A 4.2591 eV 291.10 nm f=0.0001 130 ->134 0.68246 131 ->134 -0.14345 Excited State 47: Singlet-A 4.2625 eV 290.87 nm f=0.0003 132 ->137 0.30565 132 ->139 0.60835 Excited State 48: Singlet-A 4.4027 eV 281.61 nm f=0.0004 132 ->137 0.61902 132 ->139 -0.30804 Excited State 49: Singlet-A 4.4300 eV 279.87 nm f=0.0026 130 ->138 0.60262 130 ->144 -0.25290 131 ->138 -0.11130 131 ->144 0.12396 Excited State 50: Singlet-A 4.4533 eV 278.41 nm f=0.0186 126 ->135 0.15102 127 ->135 -0.11233 129 ->135 0.60005 129 ->140 0.13773 130 ->135 -0.19765 Excited State 51: Singlet-A 4.4740 eV 277.12 nm f=0.0051 128 ->148 -0.11039 130 ->138 0.10534 131 ->138 0.12404 132 ->142 -0.21767 132 ->147 -0.10152 132 ->148 0.50389 133 ->152 0.12137 133 ->155 -0.11383 133 ->159 -0.11198 133 ->161 -0.11046 133 ->163 0.14628 Excited State 52: Singlet-A 4.5001 eV 275.51 nm f=0.0030 132 ->142 0.10816 132 ->148 -0.24152 133 ->152 0.30511 133 ->155 -0.15629 133 ->158 -0.17660 133 ->160 0.21465 133 ->161 -0.14719 133 ->163 0.33982 133 ->171 -0.12182 133 ->174 0.11622 Excited State 53: Singlet-A 4.6094 eV 268.98 nm f=0.0000 130 ->134 0.14833 131 ->134 0.68729 Excited State 54: Singlet-A 4.6495 eV 266.66 nm f=0.0004 133 ->152 0.43359 133 ->155 0.11632 133 ->159 0.11538 133 ->161 0.27311 133 ->163 -0.12550 133 ->165 0.17464 133 ->174 -0.24677 133 ->175 -0.12002 133 ->176 -0.12884 Excited State 55: Singlet-A 4.6567 eV 266.25 nm f=0.0024 125 ->135 0.13317 129 ->135 0.19134 130 ->135 0.63270 130 ->140 0.10950 131 ->135 -0.12767 Excited State 56: Singlet-A 4.7109 eV 263.19 nm f=0.0338 128 ->138 0.12460 129 ->138 0.26711 131 ->142 0.38235 132 ->138 -0.13452 133 ->162 0.16375 133 ->169 -0.27315 133 ->175 -0.21835 Excited State 57: Singlet-A 4.7258 eV 262.36 nm f=0.0070 131 ->142 -0.16919 133 ->152 0.29947 133 ->154 -0.22190 133 ->155 0.15196 133 ->161 -0.18567 133 ->163 -0.21305 133 ->165 -0.22090 133 ->169 -0.10012 133 ->171 0.12096 133 ->173 -0.21585 133 ->176 0.14682 Excited State 58: Singlet-A 4.7297 eV 262.14 nm f=0.0172 128 ->138 0.10840 129 ->138 0.14475 131 ->142 0.31020 132 ->138 -0.10703 133 ->162 -0.22132 133 ->169 0.29911 133 ->175 0.30291 133 ->184 0.10649 Excited State 59: Singlet-A 4.7499 eV 261.02 nm f=0.0003 130 ->136 0.11868 130 ->137 0.25803 130 ->139 0.62565 Excited State 60: Singlet-A 4.8047 eV 258.05 nm f=0.0002 130 ->136 0.61172 130 ->139 -0.14059 131 ->136 -0.26039 133 ->174 -0.11192 Excited State 61: Singlet-A 4.8088 eV 257.83 nm f=0.0005 130 ->136 0.15886 133 ->155 0.28578 133 ->171 -0.16008 133 ->173 0.30467 133 ->174 0.43407 Excited State 62: Singlet-A 4.8438 eV 255.96 nm f=0.1679 124 ->135 0.61853 126 ->135 0.23097 Excited State 63: Singlet-A 4.8596 eV 255.13 nm f=0.0116 126 ->138 0.15517 127 ->138 -0.11419 128 ->138 -0.11394 129 ->138 0.53497 131 ->142 -0.29126 Excited State 64: Singlet-A 4.9282 eV 251.58 nm f=0.0021 130 ->137 0.62154 130 ->139 -0.24647 131 ->137 -0.15939 Excited State 65: Singlet-A 4.9739 eV 249.27 nm f=0.0003 133 ->154 0.14146 133 ->155 -0.22629 133 ->163 -0.18447 133 ->165 0.21964 133 ->175 0.17359 133 ->176 0.49672 133 ->181 0.14080 Excited State 66: Singlet-A 5.0096 eV 247.49 nm f=0.0011 125 ->140 0.11133 131 ->135 -0.14395 131 ->140 0.65700 Excited State 67: Singlet-A 5.0215 eV 246.91 nm f=0.0011 133 ->154 -0.20957 133 ->155 0.39148 133 ->160 0.11168 133 ->163 0.25994 133 ->165 0.24707 133 ->173 -0.12557 133 ->174 -0.17066 133 ->176 0.21883 Excited State 68: Singlet-A 5.0402 eV 245.99 nm f=0.0001 128 ->136 0.10635 130 ->136 0.27314 131 ->136 0.60773 132 ->136 -0.14733 Excited State 69: Singlet-A 5.0805 eV 244.04 nm f=0.0006 126 ->135 0.30789 127 ->135 0.51509 127 ->140 0.16571 128 ->135 0.27781 Excited State 70: Singlet-A 5.0818 eV 243.98 nm f=0.0413 130 ->142 0.65525 131 ->148 -0.14487 Excited State 71: Singlet-A 5.1621 eV 240.18 nm f=0.0057 133 ->152 0.14489 133 ->157 0.12929 133 ->158 0.43169 133 ->163 0.11949 133 ->169 0.25480 133 ->175 -0.33534 133 ->176 0.14487 Excited State 72: Singlet-A 5.1793 eV 239.38 nm f=0.0046 133 ->152 0.14572 133 ->158 0.45007 133 ->169 -0.24936 133 ->175 0.32655 133 ->176 -0.16976 Excited State 73: Singlet-A 5.2373 eV 236.73 nm f=0.0003 133 ->164 -0.44513 133 ->167 0.51889 Excited State 74: Singlet-A 5.2441 eV 236.43 nm f=0.0001 131 ->137 0.35470 131 ->139 0.57496 Excited State 75: Singlet-A 5.2576 eV 235.82 nm f=0.0130 126 ->138 0.31274 127 ->138 0.39638 128 ->138 0.44545 Excited State 76: Singlet-A 5.2766 eV 234.97 nm f=0.0010 133 ->164 0.20770 133 ->165 -0.21679 133 ->167 0.18177 133 ->169 -0.12938 133 ->172 0.13297 133 ->173 0.39529 133 ->174 -0.24779 133 ->176 0.18585 133 ->181 -0.17081 Excited State 77: Singlet-A 5.2874 eV 234.49 nm f=0.0006 133 ->164 0.49992 133 ->167 0.38563 133 ->173 -0.15970 133 ->174 0.14389 Excited State 78: Singlet-A 5.3065 eV 233.65 nm f=0.0001 128 ->134 -0.32346 129 ->134 0.61825 Excited State 79: Singlet-A 5.3569 eV 231.45 nm f=0.0175 129 ->142 0.15979 130 ->137 0.11545 131 ->137 0.52034 131 ->139 -0.33478 131 ->144 0.14155 Excited State 80: Singlet-A 5.3779 eV 230.54 nm f=0.1304 125 ->138 -0.21041 125 ->144 -0.10883 129 ->142 0.49143 131 ->137 -0.22453 131 ->139 0.12529 131 ->144 0.20380 132 ->153 -0.10241 Excited State 81: Singlet-A 5.4360 eV 228.08 nm f=0.0039 125 ->144 -0.29801 129 ->142 -0.31263 130 ->144 0.17949 131 ->144 0.41533 Excited State 82: Singlet-A 5.4567 eV 227.21 nm f=0.0012 132 ->141 0.68555 Excited State 83: Singlet-A 5.4928 eV 225.72 nm f=0.0058 113 ->135 0.10764 121 ->135 0.14554 122 ->135 -0.14411 124 ->140 0.33570 125 ->135 0.14533 126 ->135 -0.30337 127 ->135 0.28869 128 ->135 -0.18340 129 ->135 0.14985 Excited State 84: Singlet-A 5.5349 eV 224.01 nm f=0.2437 124 ->140 0.11458 127 ->138 0.36039 128 ->135 0.13591 128 ->138 -0.31223 129 ->140 0.14183 132 ->149 0.34495 Excited State 85: Singlet-A 5.5410 eV 223.76 nm f=0.0038 128 ->134 0.59915 129 ->134 0.33041 Excited State 86: Singlet-A 5.5462 eV 223.55 nm f=0.0692 124 ->135 -0.11896 124 ->140 0.14108 125 ->135 -0.20131 126 ->135 0.12947 126 ->140 0.21159 127 ->140 -0.11271 129 ->135 -0.14332 129 ->140 0.42772 130 ->140 -0.24191 Excited State 87: Singlet-A 5.5650 eV 222.79 nm f=0.0001 133 ->158 0.17632 133 ->160 0.60734 133 ->163 -0.17474 133 ->166 0.10234 133 ->172 0.12106 Excited State 88: Singlet-A 5.5701 eV 222.59 nm f=0.0199 125 ->135 0.28394 126 ->135 -0.13135 127 ->135 -0.16932 128 ->135 0.47005 132 ->149 -0.25859 Excited State 89: Singlet-A 5.5872 eV 221.91 nm f=0.0036 125 ->135 0.10385 125 ->142 -0.14185 126 ->138 -0.11421 127 ->138 -0.23550 128 ->135 0.14885 128 ->138 0.25322 130 ->148 -0.10673 131 ->142 -0.12751 131 ->148 0.19388 131 ->151 -0.12118 131 ->153 -0.10442 132 ->149 0.40695 Excited State 90: Singlet-A 5.6233 eV 220.48 nm f=0.0240 130 ->142 0.11379 130 ->148 -0.28783 131 ->148 0.28027 133 ->172 0.40100 133 ->173 -0.12535 133 ->184 0.14461 133 ->188 -0.10553 Excited State 91: Singlet-A 5.6471 eV 219.55 nm f=0.0102 130 ->148 0.26696 131 ->148 -0.28515 133 ->172 0.41594 133 ->173 -0.12154 133 ->184 0.10979 Excited State 92: Singlet-A 5.7083 eV 217.20 nm f=0.0165 124 ->140 0.11086 125 ->135 -0.17798 125 ->138 0.45131 128 ->135 0.18685 128 ->142 -0.23335 129 ->140 -0.15013 129 ->142 0.10580 Excited State 93: Singlet-A 5.7238 eV 216.61 nm f=0.0030 124 ->140 -0.20536 125 ->135 0.37543 125 ->138 0.28681 125 ->140 0.10030 128 ->135 -0.20597 128 ->142 -0.14874 129 ->135 -0.10315 129 ->140 0.26574 Excited State 94: Singlet-A 5.7477 eV 215.71 nm f=0.1746 128 ->142 -0.11896 129 ->142 0.12510 131 ->149 -0.29795 131 ->156 -0.10551 132 ->151 0.34027 132 ->153 0.37570 133 ->181 -0.11399 Excited State 95: Singlet-A 5.7742 eV 214.72 nm f=0.0495 124 ->135 -0.13230 124 ->140 0.18641 126 ->135 0.22332 126 ->140 0.14464 130 ->140 0.54644 Excited State 96: Singlet-A 5.8001 eV 213.76 nm f=0.0104 128 ->136 -0.20705 129 ->136 0.62021 Excited State 97: Singlet-A 5.8061 eV 213.54 nm f=0.0113 131 ->154 0.13689 132 ->151 0.10924 132 ->154 -0.14164 132 ->156 0.14455 132 ->157 -0.13256 133 ->165 -0.12726 133 ->181 0.40730 133 ->184 -0.12759 Excited State 98: Singlet-A 5.8236 eV 212.90 nm f=0.0080 126 ->138 -0.10695 129 ->136 -0.16143 132 ->143 0.24284 132 ->145 0.17165 132 ->146 0.12920 132 ->156 -0.16836 133 ->184 -0.11372 133 ->186 0.13079 133 ->188 0.36523 Excited State 99: Singlet-A 5.8337 eV 212.53 nm f=0.0064 130 ->141 0.10133 130 ->145 0.15629 130 ->146 0.15787 130 ->163 0.11917 132 ->143 0.45478 132 ->145 0.17518 133 ->188 -0.23770 Excited State 100: Singlet-A 5.8496 eV 211.95 nm f=0.0136 129 ->137 0.11276 129 ->139 0.10224 130 ->145 0.10347 130 ->146 0.11485 131 ->156 0.12711 131 ->157 -0.19155 132 ->143 -0.26175 132 ->154 0.23384 132 ->157 -0.14848 132 ->159 -0.12050 132 ->161 -0.11967 133 ->172 -0.15002 133 ->181 0.13287 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -389.672302743 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Fri May 23 06:17:37 2008, MaxMem= 524288000 cpu: 5755.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.77680 -1.70235 -1.69527 -1.67797 -1.62847 Alpha occ. eigenvalues -- -1.61857 -1.60452 -1.55426 -1.53823 -1.44311 Alpha occ. eigenvalues -- -1.42687 -1.41757 -1.38610 -1.36658 -1.26607 Alpha occ. eigenvalues -- -1.26404 -1.22707 -1.22315 -1.20470 -1.18121 Alpha occ. eigenvalues -- -1.12199 -1.11339 -1.10837 -1.06457 -1.06269 Alpha occ. eigenvalues -- -1.04633 -1.04133 -1.01308 -0.98237 -0.94615 Alpha occ. eigenvalues -- -0.88679 -0.88361 -0.86044 -0.85703 -0.83850 Alpha occ. eigenvalues -- -0.81272 -0.79548 -0.79059 -0.78646 -0.77683 Alpha occ. eigenvalues -- -0.77452 -0.76940 -0.74104 -0.73711 -0.72628 Alpha occ. eigenvalues -- -0.71308 -0.70160 -0.69610 -0.68047 -0.66968 Alpha occ. eigenvalues -- -0.66394 -0.65866 -0.64837 -0.64651 -0.63654 Alpha occ. eigenvalues -- -0.63287 -0.61842 -0.60039 -0.59622 -0.58868 Alpha occ. eigenvalues -- -0.58624 -0.57301 -0.55837 -0.54355 -0.54018 Alpha occ. eigenvalues -- -0.53194 -0.52740 -0.52544 -0.52321 -0.52221 Alpha occ. eigenvalues -- -0.51537 -0.50649 -0.49840 -0.49148 -0.48667 Alpha occ. eigenvalues -- -0.47963 -0.47214 -0.46449 -0.46228 -0.45467 Alpha occ. eigenvalues -- -0.45019 -0.44413 -0.44109 -0.43875 -0.43395 Alpha occ. eigenvalues -- -0.42282 -0.41885 -0.41681 -0.41452 -0.41122 Alpha occ. eigenvalues -- -0.40808 -0.40553 -0.40064 -0.39758 -0.39509 Alpha occ. eigenvalues -- -0.39460 -0.38753 -0.38515 -0.37523 -0.36765 Alpha occ. eigenvalues -- -0.36663 -0.35774 -0.35027 -0.34777 -0.34530 Alpha occ. eigenvalues -- -0.34082 -0.33645 -0.33485 -0.33038 -0.32961 Alpha occ. eigenvalues -- -0.32582 -0.31975 -0.31723 -0.30268 -0.29359 Alpha occ. eigenvalues -- -0.29221 -0.29056 -0.28855 -0.28788 -0.28118 Alpha occ. eigenvalues -- -0.26925 -0.26419 -0.26095 -0.23634 -0.23315 Alpha occ. eigenvalues -- -0.22774 -0.22530 -0.20362 -0.18478 -0.16515 Alpha occ. eigenvalues -- -0.15604 -0.12483 -0.02144 Alpha virt. eigenvalues -- 0.08257 0.10248 0.10965 0.11718 0.12602 Alpha virt. eigenvalues -- 0.12733 0.14156 0.14746 0.15257 0.16526 Alpha virt. eigenvalues -- 0.16868 0.18817 0.19500 0.19825 0.19869 Alpha virt. eigenvalues -- 0.21223 0.22051 0.22278 0.22374 0.22426 Alpha virt. eigenvalues -- 0.23003 0.23055 0.23820 0.23940 0.24393 Alpha virt. eigenvalues -- 0.24879 0.25224 0.25778 0.26059 0.26585 Alpha virt. eigenvalues -- 0.26777 0.27080 0.27647 0.27805 0.27876 Alpha virt. eigenvalues -- 0.28093 0.28304 0.28552 0.28586 0.28900 Alpha virt. eigenvalues -- 0.29599 0.29672 0.30425 0.30681 0.31101 Alpha virt. eigenvalues -- 0.31733 0.32160 0.32492 0.32673 0.33009 Alpha virt. eigenvalues -- 0.33502 0.34223 0.34346 0.34438 0.34452 Alpha virt. eigenvalues -- 0.35969 0.36599 0.36823 0.37194 0.37267 Alpha virt. eigenvalues -- 0.37352 0.37409 0.37487 0.38096 0.38162 Alpha virt. eigenvalues -- 0.38293 0.38513 0.38659 0.38794 0.39095 Alpha virt. eigenvalues -- 0.39343 0.39637 0.39956 0.40647 0.41408 Alpha virt. eigenvalues -- 0.42340 0.42533 0.42923 0.43032 0.43595 Alpha virt. eigenvalues -- 0.43942 0.45034 0.45302 0.45493 0.46179 Alpha virt. eigenvalues -- 0.46948 0.47701 0.49903 0.50231 0.50334 Alpha virt. eigenvalues -- 0.50443 0.50487 0.51162 0.51533 0.52454 Alpha virt. eigenvalues -- 0.52710 0.53766 0.54507 0.55328 0.55613 Alpha virt. eigenvalues -- 0.55798 0.56536 0.56673 0.58889 0.59450 Alpha virt. eigenvalues -- 0.61411 0.64973 0.66977 0.69780 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.203505 2 Co 0.086758 3 N -0.301964 4 N -0.312179 5 C 0.076910 6 C -0.061178 7 C -0.099850 8 C -0.030608 9 H -0.002878 10 C -0.060245 11 C -0.028436 12 C -0.024693 13 H 0.036911 14 C -0.180508 15 C 0.136182 16 C -0.024182 17 C -0.026607 18 H -0.005758 19 C 0.072898 20 H 0.002607 21 C -0.026629 22 C -0.025792 23 H 0.036331 24 C 0.157242 25 C 0.087006 26 C -0.179089 27 C -0.023910 28 H 0.007920 29 N -0.212172 30 N -0.139230 31 C 0.056368 32 C -0.041407 33 C 0.207429 34 N -0.156366 35 H 0.099506 36 H 0.004582 37 H 0.017073 38 C 0.072375 39 H 0.031690 40 H -0.005771 41 H 0.015197 42 H 0.002698 43 H 0.007397 44 H 0.021855 45 H 0.003209 46 H 0.011999 47 H -0.001952 48 H -0.003130 49 H 0.001916 50 H 0.013736 51 H 0.164491 52 H 0.077651 53 H 0.047965 54 H 0.030710 55 S -0.365350 56 C -0.018850 57 H 0.021504 58 H 0.055930 59 C 0.098966 60 H 0.063379 61 N -0.255648 62 H 0.164721 63 C 0.409693 64 O -0.523244 65 N -0.257656 66 H 0.162951 67 C 0.101814 68 H 0.040679 69 H 0.050349 70 C 0.410011 71 O -0.577974 72 C -0.001738 73 H 0.073618 74 H 0.044711 75 C -0.011022 76 H 0.018567 77 H 0.040982 78 C 0.096980 79 H 0.038029 80 N -0.359813 81 H 0.154772 82 H 0.137332 83 C 0.461131 84 O -0.313168 85 H 0.236138 86 O -0.505938 87 C 0.462157 88 H 0.229614 89 O -0.307612 90 O -0.486591 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.203505 2 Co 0.086758 3 N -0.301964 4 N -0.312179 5 C 0.076910 6 C -0.061178 7 C -0.102729 8 C -0.019479 9 H 0.000000 10 C -0.060245 11 C -0.018390 12 C 0.014134 13 H 0.000000 14 C -0.183638 15 C 0.136182 16 C 0.006627 17 C -0.001655 18 H 0.000000 19 C 0.075505 20 H 0.000000 21 C -0.000710 22 C 0.025737 23 H 0.000000 24 C 0.157242 25 C 0.087006 26 C -0.176391 27 C 0.005342 28 H 0.000000 29 N -0.212172 30 N 0.025261 31 C 0.134020 32 C 0.006558 33 C 0.306935 34 N -0.156366 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.076957 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 S -0.365350 56 C 0.058584 57 H 0.000000 58 H 0.000000 59 C 0.162346 60 H 0.000000 61 N -0.090927 62 H 0.000000 63 C 0.409693 64 O -0.523244 65 N -0.094705 66 H 0.000000 67 C 0.192842 68 H 0.000000 69 H 0.000000 70 C 0.410011 71 O -0.577974 72 C 0.116592 73 H 0.000000 74 H 0.000000 75 C 0.048527 76 H 0.000000 77 H 0.000000 78 C 0.135009 79 H 0.000000 80 N -0.067709 81 H 0.000000 82 H 0.000000 83 C 0.461131 84 O -0.077030 85 H 0.000000 86 O -0.505938 87 C 0.462157 88 H 0.000000 89 O -0.077998 90 O -0.486591 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 29735.7572 Charge= -136.6710 electrons Dipole moment (field-independent basis, Debye): X= -155.2228 Y= -7.6136 Z= -26.7765 Tot= 157.6993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7246.3530 YY= -4194.8277 ZZ= -2999.3241 XY= 99.6361 XZ= 72.9648 YZ= 44.2881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2432.8514 YY= 618.6739 ZZ= 1814.1775 XY= 99.6361 XZ= 72.9648 YZ= 44.2881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2296.4720 YYY= 218.2906 ZZZ= -256.9590 XYY= 1363.1830 XXY= -15.1181 XXZ= -442.5138 XZZ= -3027.0066 YZZ= -392.1850 YYZ= 946.5497 XYZ= 517.4330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=*********** YYYY=-59774.3068 ZZZZ=-40193.7999 XXXY= -2056.4085 XXXZ= -4685.1988 YYYX= 4779.5015 YYYZ= -264.9006 ZZZX= 1458.3375 ZZZY= 2044.8379 XXYY=-39160.1452 XXZZ=-19571.2172 YYZZ=-10930.9947 XXYZ= -1786.9962 YYXZ= -564.4206 ZZXY= 113.5170 N-N= 3.342501699975D+03 E-N= 0.000000000000D+00 KE=-7.286825633231D+03 Leave Link 601 at Fri May 23 06:17:38 2008, MaxMem= 524288000 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE1\SP\RZINDO\STO-3G\C32H41Co1N9O6S1(1-)\ZNAMESKI\23- May-2008\0\\#P Zindo(Root=100)\\td1_01Zindom1\\-1,1\N,0,2.22620201,-1. 84690499,-0.235156\Co,0,2.0764451,0.074146,-0.042844\N,0,1.87367499,1. 96547496,-0.051729\N,0,2.24798107,0.32537901,-1.91811001\C,0,2.0811491 ,-2.52389002,-1.43254495\C,0,2.04019308,-1.07983196,2.62724304\C,0,2.3 5647202,-2.345083,2.13703203\C,0,1.82817197,-0.77555299,4.09349108\H,0 ,2.48421311,-3.1397419,2.86086297\C,0,2.3547821,-2.70402288,0.79047102 \C,0,2.44179106,-4.13095284,0.30027899\C,0,2.01816797,-4.01112223,-1.1 7351997\H,0,0.98111099,-4.3338809,-1.29869699\C,0,1.96443999,-1.935459 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O6S1)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 1 hours 28 minutes 16.8 seconds. File lengths (MBytes): RWF= 1551 Int= 0 D2E= 0 Chk= 256 Scr= 1 Normal termination of Gaussian 03 at Fri May 23 06:17:40 2008.