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/352560/Gau-7908.inp -scrdir=/scratch/batch/352560/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 7909. 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 25-May-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=500MW %chk=td1_01ZindoZp2.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 Sun May 25 09:53:03 2008, MaxMem= 524288000 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------------- td1_01ZindoZp2 -------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 2 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 Sun May 25 09:53:04 2008, MaxMem= 524288000 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Stoichiometry C32H41CoN9O6S(2+,2) Framework group C1[X(C32H41CoN9O6S)] Deg. of freedom 264 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.226202 -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 Sun May 25 09:53:04 2008, MaxMem= 524288000 cpu: 0.3 (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 132 alpha electrons 131 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 Sun May 25 09:53:05 2008, MaxMem= 524288000 cpu: 0.2 (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 Sun May 25 09:53:06 2008, MaxMem= 524288000 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Sun May 25 09:53:07 2008, MaxMem= 524288000 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. DipDrv: will hold 3 matrices at once. Leave Link 303 at Sun May 25 09:53:07 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Sun May 25 09:53:09 2008, MaxMem= 524288000 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open 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= -385.586928273198 DIIS: error= 1.52D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.586928273198 IErMin= 1 ErrMin= 1.52D-01 ErrMax= 1.52D-01 EMaxC= 1.00D-01 BMatC= 5.45D+00 BMatP= 5.45D+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=1.42D-02 MaxDP=9.94D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.51D-03 CP: 9.89D-01 E= -386.636855841052 Delta-E= -1.049927567854 Rises=F Damp=T DIIS: error= 6.59D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -386.636855841052 IErMin= 2 ErrMin= 6.59D-02 ErrMax= 6.59D-02 EMaxC= 1.00D-01 BMatC= 2.17D+00 BMatP= 5.45D+00 IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01 Coeff-Com: -0.771D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.263D+00 0.126D+01 RMSDP=7.86D-03 MaxDP=6.09D-01 DE=-1.05D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 7.75D-03 CP: 9.81D-01 1.34D+00 E= -387.906830114542 Delta-E= -1.269974273489 Rises=F Damp=F DIIS: error= 5.74D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -387.906830114542 IErMin= 3 ErrMin= 5.74D-02 ErrMax= 5.74D-02 EMaxC= 1.00D-01 BMatC= 1.66D+00 BMatP= 2.17D+00 IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 Coeff-Com: -0.651D+00 0.113D+01 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.277D+00 0.482D+00 0.795D+00 RMSDP=9.74D-03 MaxDP=9.49D-01 DE=-1.27D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.81D-03 CP: 9.66D-01 2.97D+00 3.16D-01 E= -386.087704509218 Delta-E= 1.819125605324 Rises=F Damp=F DIIS: error= 1.46D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -387.906830114542 IErMin= 3 ErrMin= 5.74D-02 ErrMax= 1.46D-01 EMaxC= 1.00D-01 BMatC= 5.16D+00 BMatP= 1.66D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.658D+00 0.342D+00 Coeff: 0.000D+00 0.000D+00 0.658D+00 0.342D+00 RMSDP=7.52D-03 MaxDP=7.96D-01 DE= 1.82D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.67D-03 CP: 9.81D-01 1.62D+00 5.87D-01 5.24D-01 E= -389.219526139933 Delta-E= -3.131821630715 Rises=F Damp=F DIIS: error= 4.35D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -389.219526139933 IErMin= 5 ErrMin= 4.35D-02 ErrMax= 4.35D-02 EMaxC= 1.00D-01 BMatC= 2.62D-01 BMatP= 1.66D+00 IDIUse=3 WtCom= 5.65D-01 WtEn= 4.35D-01 Coeff-Com: -0.152D+00 0.169D+00 0.266D+00 0.991D-01 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.861D-01 0.954D-01 0.150D+00 0.560D-01 0.784D+00 RMSDP=1.96D-03 MaxDP=1.30D-01 DE=-3.13D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-03 CP: 9.78D-01 1.84D+00 6.31D-01 4.88D-01 9.40D-01 E= -389.353953532190 Delta-E= -0.134427392257 Rises=F Damp=F DIIS: error= 8.55D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -389.353953532190 IErMin= 6 ErrMin= 8.55D-03 ErrMax= 8.55D-03 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.62D-01 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.55D-02 Coeff-Com: 0.232D-01-0.374D-01 0.158D-01-0.155D-01 0.116D+00 0.897D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.212D-01-0.342D-01 0.144D-01-0.141D-01 0.106D+00 0.906D+00 RMSDP=5.77D-04 MaxDP=3.54D-02 DE=-1.34D-01 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.59D-04 CP: 9.78D-01 1.84D+00 6.34D-01 4.89D-01 9.44D-01 CP: 1.08D+00 E= -389.367824739043 Delta-E= -0.013871206853 Rises=F Damp=F DIIS: error= 4.17D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -389.367824739043 IErMin= 7 ErrMin= 4.17D-03 ErrMax= 4.17D-03 EMaxC= 1.00D-01 BMatC= 6.01D-03 BMatP= 2.08D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 Coeff-Com: 0.184D-01-0.291D-01 0.117D-01-0.146D-01 0.322D-01 0.671D-01 Coeff-Com: 0.914D+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: 0.176D-01-0.279D-01 0.112D-01-0.140D-01 0.309D-01 0.643D-01 Coeff: 0.918D+00 RMSDP=3.51D-04 MaxDP=2.20D-02 DE=-1.39D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-04 CP: 9.78D-01 1.85D+00 6.36D-01 4.81D-01 9.35D-01 CP: 1.17D+00 1.37D+00 E= -389.372328550852 Delta-E= -0.004503811809 Rises=F Damp=F DIIS: error= 4.61D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -389.372328550852 IErMin= 7 ErrMin= 4.17D-03 ErrMax= 4.61D-03 EMaxC= 1.00D-01 BMatC= 3.76D-03 BMatP= 6.01D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 Coeff-Com: -0.196D-02 0.230D-02 0.175D-01-0.682D-02 0.242D-01-0.250D+00 Coeff-Com: -0.144D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.188D-02 0.221D-02 0.168D-01-0.654D-02 0.232D-01-0.239D+00 Coeff: -0.138D+00 0.134D+01 RMSDP=4.32D-04 MaxDP=3.14D-02 DE=-4.50D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-04 CP: 9.78D-01 1.83D+00 6.38D-01 4.72D-01 9.24D-01 CP: 1.21D+00 1.92D+00 1.99D+00 E= -389.376982593942 Delta-E= -0.004654043090 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -389.376982593942 IErMin= 9 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 6.05D-04 BMatP= 3.76D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: -0.614D-02 0.761D-02 0.590D-02 0.138D-02-0.151D-01-0.749D-02 Coeff-Com: -0.137D+00-0.118D+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 0.100D+01 Coeff: -0.600D-02 0.744D-02 0.577D-02 0.135D-02-0.148D-01-0.732D-02 Coeff: -0.134D+00-0.116D+00 0.126D+01 RMSDP=3.22D-04 MaxDP=2.46D-02 DE=-4.65D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 8.53D-05 CP: 9.78D-01 1.82D+00 6.39D-01 4.65D-01 9.12D-01 CP: 1.24D+00 2.23D+00 2.77D+00 2.05D+00 E= -389.378840200358 Delta-E= -0.001857606416 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -389.378840200358 IErMin=10 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 4.09D-04 BMatP= 6.05D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.421D-02 0.576D-02 0.980D-03 0.202D-02-0.980D-02 0.311D-02 Coeff-Com: -0.155D-01 0.832D-01-0.186D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.414D-02 0.566D-02 0.964D-03 0.199D-02-0.964D-02 0.306D-02 Coeff: -0.153D-01 0.819D-01-0.183D+00 0.112D+01 RMSDP=1.75D-04 MaxDP=1.87D-02 DE=-1.86D-03 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.54D-05 CP: 9.78D-01 1.81D+00 6.40D-01 4.61D-01 9.07D-01 CP: 1.25D+00 2.32D+00 3.00D+00 2.76D+00 2.01D+00 E= -389.379761858252 Delta-E= -0.000921657894 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -389.379761858252 IErMin=10 ErrMin= 1.61D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 3.59D-04 BMatP= 4.09D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.250D-02 0.387D-02-0.511D-04 0.142D-02-0.288D-02-0.263D-01 Coeff-Com: -0.427D-01 0.238D+00-0.274D+00 0.834D-01 0.102D+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: -0.246D-02 0.381D-02-0.503D-04 0.140D-02-0.284D-02-0.259D-01 Coeff: -0.420D-01 0.234D+00-0.269D+00 0.821D-01 0.102D+01 RMSDP=1.53D-04 MaxDP=1.82D-02 DE=-9.22D-04 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.88D-05 CP: 9.78D-01 1.81D+00 6.40D-01 4.57D-01 9.04D-01 CP: 1.25D+00 2.37D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.40D+00 E= -389.380575453192 Delta-E= -0.000813594940 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -389.380575453192 IErMin=12 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 3.59D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: -0.270D-02 0.402D-02 0.248D-03 0.141D-02-0.328D-02-0.214D-01 Coeff-Com: -0.418D-01 0.184D+00-0.165D+00 0.149D+00 0.356D+00 0.539D+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 0.100D+01 Coeff: -0.266D-02 0.396D-02 0.244D-03 0.139D-02-0.323D-02-0.211D-01 Coeff: -0.411D-01 0.182D+00-0.162D+00 0.147D+00 0.350D+00 0.546D+00 RMSDP=6.16D-05 MaxDP=8.11D-03 DE=-8.14D-04 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 3.33D-05 CP: 9.78D-01 1.81D+00 6.40D-01 4.56D-01 9.03D-01 CP: 1.25D+00 2.39D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.59D+00 E= -389.380892529492 Delta-E= -0.000317076300 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -389.380892529492 IErMin=12 ErrMin= 1.60D-03 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Large coefficients: NSaved= 13 BigCof= 11.48 CofMax= 10.00 Det=-1.67D-07 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 11.74 CofMax= 10.00 Det=-1.69D-07 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 12.11 CofMax= 10.00 Det=-1.73D-07 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 12.19 CofMax= 10.00 Det=-1.73D-07 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 12.32 CofMax= 10.00 Det=-1.74D-07 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 10.20 CofMax= 10.00 Det=-2.15D-07 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 10.56 CofMax= 10.00 Det=-2.29D-07 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 10.10 CofMax= 10.00 Det=-2.40D-07 Inversion failed. Reducing to 5 matrices. Coeff-Com: 0.154D+00-0.270D+00-0.938D+00 0.925D+01-0.720D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.151D+00-0.265D+00-0.923D+00 0.910D+01-0.706D+01 RMSDP=2.33D-04 MaxDP=3.30D-02 DE=-3.17D-04 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 8.13D-05 CP: 9.78D-01 1.82D+00 6.39D-01 4.62D-01 9.02D-01 CP: 1.26D+00 2.34D+00 3.00D+00 2.81D+00 2.29D+00 CP: 5.94D-01 -1.06D-01 -7.69D-01 E= -389.379887954877 Delta-E= 0.001004574614 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 14 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -389.380892529492 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.312D+00 0.433D+00 0.211D-02 0.138D+01-0.241D+01 0.190D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.312D+00 0.433D+00 0.211D-02 0.138D+01-0.241D+01 0.190D+01 RMSDP=2.11D-04 MaxDP=2.55D-02 DE= 1.00D-03 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.96D-05 CP: 9.78D-01 1.82D+00 6.39D-01 4.66D-01 8.95D-01 CP: 1.26D+00 2.37D+00 3.00D+00 2.45D+00 1.55D+00 CP: -1.50D+00 -3.26D-01 -2.00D+00 2.70D+00 E= -389.379422439632 Delta-E= 0.000465515246 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 15 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -389.380892529492 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.100D+00 0.450D+00 0.552D-01-0.510D+01 0.363D+01-0.161D+00 Coeff-Com: 0.223D+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: -0.100D+00 0.450D+00 0.552D-01-0.510D+01 0.363D+01-0.161D+00 Coeff: 0.223D+01 RMSDP=2.99D-04 MaxDP=2.90D-02 DE= 4.66D-04 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.15D-04 CP: 9.78D-01 1.82D+00 6.38D-01 4.70D-01 8.82D-01 CP: 1.26D+00 2.43D+00 3.00D+00 2.12D+00 1.13D+00 CP: -3.00D+00 -6.35D-01 -3.00D+00 3.00D+00 3.00D+00 E= -389.379311008512 Delta-E= 0.000111431120 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 16 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -389.380892529492 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.262D+00-0.975D-01-0.452D+00 0.143D+01-0.649D+00-0.655D+00 Coeff-Com: -0.615D+00 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.262D+00-0.975D-01-0.452D+00 0.143D+01-0.649D+00-0.655D+00 Coeff: -0.615D+00 0.177D+01 RMSDP=2.26D-04 MaxDP=2.48D-02 DE= 1.11D-04 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 9.78D-01 1.83D+00 6.38D-01 4.74D-01 8.74D-01 CP: 1.25D+00 2.43D+00 3.00D+00 1.90D+00 1.11D+00 CP: -3.00D+00 -1.01D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 1.89D+00 E= -389.379551976601 Delta-E= -0.000240968090 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 17 NSaved= 9. NSaved= 9 IEnMin= 5 EnMin= -389.380892529492 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.557D-01-0.150D-01-0.370D+00 0.759D+00 0.788D-01 0.183D-01 Coeff-Com: -0.107D+01-0.460D+00 0.200D+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: 0.550D-01-0.148D-01-0.365D+00 0.750D+00 0.779D-01 0.181D-01 Coeff: -0.106D+01-0.455D+00 0.199D+01 RMSDP=3.00D-04 MaxDP=3.73D-02 DE=-2.41D-04 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 9.78D-01 1.83D+00 6.38D-01 4.74D-01 8.63D-01 CP: 1.24D+00 2.48D+00 3.00D+00 2.19D+00 2.14D+00 CP: -3.00D+00 -1.07D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 2.84D+00 2.34D+00 E= -389.380321979140 Delta-E= -0.000770002539 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 18 NSaved= 10. NSaved=10 IEnMin= 5 EnMin= -389.380892529492 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 7.69D-05 BMatP= 9.94D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.153D+00 0.777D-01 0.633D+00-0.445D+01 0.332D+01 0.154D+00 Coeff-Com: 0.110D+01-0.943D+00-0.788D+00 0.205D+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: -0.151D+00 0.768D-01 0.626D+00-0.440D+01 0.328D+01 0.152D+00 Coeff: 0.109D+01-0.932D+00-0.779D+00 0.204D+01 RMSDP=3.64D-04 MaxDP=4.48D-02 DE=-7.70D-04 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 9.78D-01 1.83D+00 6.38D-01 4.71D-01 8.50D-01 CP: 1.23D+00 2.58D+00 3.00D+00 2.87D+00 3.00D+00 CP: -2.75D+00 -7.35D-01 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.62D+00 E= -389.381217214699 Delta-E= -0.000895235559 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 19 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -389.381217214699 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 5.73D-05 BMatP= 7.69D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.843D-01-0.105D+00 0.382D+00 0.250D+00-0.637D+00-0.606D-01 Coeff-Com: 0.838D-01 0.518D+00-0.617D+00-0.837D+00 0.194D+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: 0.833D-01-0.103D+00 0.378D+00 0.248D+00-0.630D+00-0.599D-01 Coeff: 0.828D-01 0.512D+00-0.609D+00-0.827D+00 0.193D+01 RMSDP=2.86D-04 MaxDP=4.19D-02 DE=-8.95D-04 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.381825675613 Delta-E= -0.000608460914 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 20 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -389.381825675613 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 4.36D-05 BMatP= 5.73D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.178D-01 0.198D+00-0.538D+00 0.586D+00-0.136D+00-0.860D-02 Coeff-Com: -0.122D+00-0.343D+00 0.110D+01-0.644D+00-0.120D+01 0.212D+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: -0.176D-01 0.196D+00-0.532D+00 0.580D+00-0.135D+00-0.850D-02 Coeff: -0.121D+00-0.339D+00 0.108D+01-0.637D+00-0.118D+01 0.211D+01 RMSDP=2.18D-04 MaxDP=3.39D-02 DE=-6.08D-04 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 2.18D-04 CP: 1.00D+00 E= -389.382268374486 Delta-E= -0.000442698873 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 21 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -389.382268374486 IErMin= 6 ErrMin= 1.15D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 3.52D-05 BMatP= 4.36D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.108D-01 0.366D-01-0.299D+00-0.773D+00 0.119D+01-0.126D+00 Coeff-Com: -0.136D+00-0.147D+00 0.452D+00 0.396D+00-0.115D+01-0.366D+00 Coeff-Com: 0.193D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.107D-01 0.362D-01-0.296D+00-0.764D+00 0.117D+01-0.124D+00 Coeff: -0.135D+00-0.146D+00 0.447D+00 0.391D+00-0.113D+01-0.362D+00 Coeff: 0.192D+01 RMSDP=2.58D-04 MaxDP=4.28D-02 DE=-4.43D-04 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 5.97D-05 CP: 1.00D+00 2.15D+00 E= -389.382722086241 Delta-E= -0.000453711756 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 22 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -389.382722086241 IErMin=14 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 3.52D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.121D+00-0.353D+00 0.543D+00 0.149D+01-0.125D+01-0.301D+00 Coeff-Com: -0.717D+00 0.937D+00-0.502D+00-0.272D+00 0.108D+01-0.646D+00 Coeff-Com: -0.193D+01 0.280D+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: 0.120D+00-0.350D+00 0.537D+00 0.147D+01-0.124D+01-0.298D+00 Coeff: -0.709D+00 0.927D+00-0.497D+00-0.269D+00 0.107D+01-0.639D+00 Coeff: -0.191D+01 0.278D+01 RMSDP=3.47D-04 MaxDP=5.68D-02 DE=-4.54D-04 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 3.00D+00 3.00D+00 E= -389.383213538238 Delta-E= -0.000491451997 Rises=F Damp=F DIIS: error= 7.17D-04 at cycle 23 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -389.383213538238 IErMin=15 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.86D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: -0.733D-01 0.162D+00 0.241D+00-0.665D+00 0.234D+00 0.668D-02 Coeff-Com: 0.448D+00-0.417D+00-0.147D-01-0.777D-01 0.798D-01 0.108D+01 Coeff-Com: -0.118D+01-0.101D+01 0.219D+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: -0.728D-01 0.161D+00 0.239D+00-0.660D+00 0.232D+00 0.664D-02 Coeff: 0.444D+00-0.414D+00-0.146D-01-0.771D-01 0.792D-01 0.107D+01 Coeff: -0.117D+01-0.999D+00 0.218D+01 RMSDP=3.26D-04 MaxDP=4.80D-02 DE=-4.91D-04 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -389.383543689161 Delta-E= -0.000330150923 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 24 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -389.383543689161 IErMin=16 ErrMin= 4.55D-04 ErrMax= 4.55D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: -0.355D-01 0.128D+00-0.160D+00-0.241D+00 0.264D+00 0.475D-01 Coeff-Com: 0.150D+00-0.363D+00 0.424D+00-0.955D-01-0.696D+00 0.573D+00 Coeff-Com: 0.104D+01-0.130D+01-0.458D+00 0.173D+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: -0.354D-01 0.127D+00-0.159D+00-0.240D+00 0.263D+00 0.473D-01 Coeff: 0.149D+00-0.361D+00 0.422D+00-0.950D-01-0.693D+00 0.571D+00 Coeff: 0.103D+01-0.130D+01-0.455D+00 0.172D+01 RMSDP=1.85D-04 MaxDP=2.30D-02 DE=-3.30D-04 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 2.09D+00 E= -389.383679676109 Delta-E= -0.000135986947 Rises=F Damp=F DIIS: error= 4.56D-04 at cycle 25 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -389.383679676109 IErMin=16 ErrMin= 4.55D-04 ErrMax= 4.56D-04 EMaxC= 1.00D-01 BMatC= 7.47D-06 BMatP= 1.18D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: 0.625D-01-0.183D+00-0.171D-01 0.823D+00-0.564D+00-0.268D-01 Coeff-Com: -0.352D+00 0.391D+00-0.109D+00-0.161D+00 0.402D+00-0.719D+00 Coeff-Com: 0.191D+00 0.855D+00-0.930D+00-0.218D+00 0.156D+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: 0.622D-01-0.182D+00-0.171D-01 0.819D+00-0.562D+00-0.267D-01 Coeff: -0.351D+00 0.390D+00-0.109D+00-0.160D+00 0.400D+00-0.716D+00 Coeff: 0.190D+00 0.851D+00-0.926D+00-0.217D+00 0.155D+01 RMSDP=1.32D-04 MaxDP=1.42D-02 DE=-1.36D-04 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 1: RMSU= 4.92D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 2.75D+00 CP: 1.72D+00 E= -389.383763202809 Delta-E= -0.000083526701 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 26 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -389.383763202809 IErMin=18 ErrMin= 4.43D-04 ErrMax= 4.43D-04 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 7.47D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: 0.220D-01-0.855D-01 0.211D+00-0.410D-01 0.648D-02-0.912D-01 Coeff-Com: -0.115D+00 0.213D+00-0.198D+00 0.821D-01 0.293D+00-0.239D+00 Coeff-Com: -0.683D+00 0.869D+00 0.235D+00-0.126D+01 0.357D+00 0.143D+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 0.000D+00 0.100D+01 Coeff: 0.219D-01-0.851D-01 0.210D+00-0.408D-01 0.646D-02-0.908D-01 Coeff: -0.115D+00 0.212D+00-0.197D+00 0.818D-01 0.291D+00-0.238D+00 Coeff: -0.680D+00 0.866D+00 0.234D+00-0.126D+01 0.355D+00 0.143D+01 RMSDP=8.20D-05 MaxDP=7.84D-03 DE=-8.35D-05 OVMax= 0.00D+00 Cycle 27 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.05D+00 9.68D-01 E= -389.383813018629 Delta-E= -0.000049815820 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 27 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -389.383813018629 IErMin=19 ErrMin= 4.32D-04 ErrMax= 4.32D-04 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 6.43D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: -0.241D-01 0.710D-01 0.399D-01-0.312D+00 0.162D+00-0.521D-02 Coeff-Com: 0.188D+00-0.111D+00-0.792D-01 0.744D-01 0.245D-01 0.165D+00 Coeff-Com: -0.234D+00-0.151D+00 0.380D+00-0.195D-01-0.788D+00 0.358D+00 Coeff-Com: 0.126D+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 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.240D-01 0.707D-01 0.397D-01-0.311D+00 0.161D+00-0.519D-02 Coeff: 0.187D+00-0.110D+00-0.789D-01 0.741D-01 0.243D-01 0.164D+00 Coeff: -0.233D+00-0.150D+00 0.379D+00-0.194D-01-0.785D+00 0.356D+00 Coeff: 0.126D+01 RMSDP=6.36D-05 MaxDP=7.50D-03 DE=-4.98D-05 OVMax= 0.00D+00 Cycle 28 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.34D+00 1.38D+00 1.91D+00 E= -389.383853106395 Delta-E= -0.000040087766 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.383853106395 IErMin=20 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 4.28D-06 BMatP= 4.82D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Matrix for removal 1 Erem= -389.376982593942 Crem= 0.000D+00 Coeff-Com: -0.156D-01 0.594D-01-0.956D-01 0.523D-01-0.497D-01 0.429D-01 Coeff-Com: 0.728D-01-0.140D+00 0.113D+00-0.169D-01-0.206D+00 0.172D+00 Coeff-Com: 0.339D+00-0.396D+00-0.230D+00 0.727D+00-0.263D+00-0.348D+00 Coeff-Com: -0.859D+00 0.204D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.155D-01 0.592D-01-0.952D-01 0.520D-01-0.495D-01 0.427D-01 Coeff: 0.725D-01-0.140D+00 0.112D+00-0.169D-01-0.205D+00 0.172D+00 Coeff: 0.338D+00-0.395D+00-0.229D+00 0.724D+00-0.262D+00-0.347D+00 Coeff: -0.855D+00 0.204D+01 RMSDP=6.58D-05 MaxDP=8.52D-03 DE=-4.01D-05 OVMax= 0.00D+00 Cycle 29 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.59D+00 1.92D+00 2.85D+00 1.63D+00 E= -389.383895523372 Delta-E= -0.000042416977 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.383895523372 IErMin=20 ErrMin= 4.07D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 4.28D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Matrix for removal 1 Erem= -389.378840200358 Crem= 0.000D+00 Coeff-Com: -0.380D-01 0.670D-01-0.197D+00 0.192D+00 0.163D-02-0.708D-01 Coeff-Com: 0.298D-01 0.124D-01 0.476D-01-0.279D-01-0.944D-01-0.193D-01 Coeff-Com: 0.212D+00-0.729D-01-0.338D+00 0.582D+00-0.359D-02-0.457D+00 Coeff-Com: -0.123D+01 0.240D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.378D-01 0.667D-01-0.197D+00 0.191D+00 0.162D-02-0.706D-01 Coeff: 0.296D-01 0.124D-01 0.474D-01-0.278D-01-0.941D-01-0.192D-01 Coeff: 0.211D+00-0.726D-01-0.336D+00 0.580D+00-0.358D-02-0.455D+00 Coeff: -0.122D+01 0.239D+01 RMSDP=9.25D-05 MaxDP=1.20D-02 DE=-4.24D-05 OVMax= 0.00D+00 Cycle 30 Pass 1 IDiag 1: RMSU= 5.89D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.90D+00 2.68D+00 3.00D+00 2.45D+00 2.93D+00 E= -389.383953215772 Delta-E= -0.000057692400 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.383953215772 IErMin=20 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 3.87D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Matrix for removal 6 Erem= -389.379311008512 Crem= 0.000D+00 Coeff-Com: 0.101D+00-0.400D+00 0.357D+00-0.845D-01 0.298D-01 0.571D-01 Coeff-Com: -0.799D-01 0.259D-01 0.155D+00 0.498D-01-0.453D+00 0.980D-01 Coeff-Com: 0.605D+00-0.823D+00-0.806D-01 0.346D-01 0.240D+01-0.214D+01 Coeff-Com: -0.255D+01 0.370D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.100D+00-0.399D+00 0.356D+00-0.842D-01 0.297D-01 0.569D-01 Coeff: -0.796D-01 0.258D-01 0.154D+00 0.496D-01-0.452D+00 0.977D-01 Coeff: 0.603D+00-0.820D+00-0.803D-01 0.345D-01 0.239D+01-0.213D+01 Coeff: -0.254D+01 0.369D+01 RMSDP=2.14D-04 MaxDP=2.54D-02 DE=-5.77D-05 OVMax= 0.00D+00 Cycle 31 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 E= -389.384071107914 Delta-E= -0.000117892142 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384071107914 IErMin=20 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 3.63D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Matrix for removal 5 Erem= -389.379422439632 Crem= 0.000D+00 Coeff-Com: 0.588D-01-0.115D+00 0.116D+00-0.623D-01 0.202D-01-0.100D-02 Coeff-Com: -0.290D-01 0.539D-01 0.113D+00-0.239D+00 0.424D-02 0.267D+00 Coeff-Com: -0.169D+00-0.402D+00 0.223D+00 0.664D+00 0.632D-01-0.190D+01 Coeff-Com: 0.979D+00 0.136D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.586D-01-0.114D+00 0.116D+00-0.621D-01 0.202D-01-0.997D-03 Coeff: -0.289D-01 0.537D-01 0.113D+00-0.238D+00 0.422D-02 0.266D+00 Coeff: -0.168D+00-0.401D+00 0.222D+00 0.662D+00 0.630D-01-0.190D+01 Coeff: 0.975D+00 0.136D+01 RMSDP=1.68D-04 MaxDP=1.87D-02 DE=-1.18D-04 OVMax= 0.00D+00 Cycle 32 Pass 1 IDiag 1: RMSU= 7.88D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.24D+00 E= -389.384149703203 Delta-E= -0.000078595288 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384149703203 IErMin=20 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.84D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Matrix for removal 5 Erem= -389.379551976601 Crem= 0.000D+00 Coeff-Com: 0.865D-01-0.231D+00 0.231D+00-0.879D-01 0.595D-01-0.284D-01 Coeff-Com: -0.149D+00 0.287D+00-0.188D+00-0.116D+00 0.307D+00-0.141D+00 Coeff-Com: -0.137D+00 0.335D-02 0.283D+00-0.449D+00 0.783D+00-0.179D+00 Coeff-Com: -0.135D+01 0.201D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.863D-01-0.230D+00 0.231D+00-0.876D-01 0.594D-01-0.283D-01 Coeff: -0.148D+00 0.286D+00-0.187D+00-0.115D+00 0.306D+00-0.140D+00 Coeff: -0.137D+00 0.334D-02 0.282D+00-0.447D+00 0.780D+00-0.178D+00 Coeff: -0.134D+01 0.201D+01 RMSDP=8.01D-05 MaxDP=1.05D-02 DE=-7.86D-05 OVMax= 0.00D+00 Cycle 33 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.75D+00 1.60D+00 E= -389.384182105329 Delta-E= -0.000032402127 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 33 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384182105329 IErMin=20 ErrMin= 2.59D-04 ErrMax= 2.59D-04 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 2.81D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Matrix for removal 1 Erem= -389.379761858252 Crem= 0.000D+00 Coeff-Com: 0.657D-01-0.184D+00 0.182D+00-0.682D-01 0.787D-01-0.820D-01 Coeff-Com: 0.183D+00-0.261D+00-0.346D-02 0.358D+00-0.560D+00 0.221D-01 Coeff-Com: 0.445D+00 0.766D+00-0.204D+01 0.713D+00 0.124D+01-0.205D+01 Coeff-Com: -0.154D+00 0.235D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.655D-01-0.183D+00 0.182D+00-0.680D-01 0.785D-01-0.818D-01 Coeff: 0.183D+00-0.261D+00-0.345D-02 0.357D+00-0.559D+00 0.220D-01 Coeff: 0.444D+00 0.764D+00-0.203D+01 0.711D+00 0.123D+01-0.204D+01 Coeff: -0.154D+00 0.234D+01 RMSDP=1.99D-04 MaxDP=2.34D-02 DE=-3.24D-05 OVMax= 0.00D+00 Cycle 34 Pass 1 IDiag 1: RMSU= 1.32D-04 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.71D+00 E= -389.384255957804 Delta-E= -0.000073852475 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 34 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384255957804 IErMin=20 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 2.23D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Matrix for removal 3 Erem= -389.379887954877 Crem= 0.000D+00 Coeff-Com: -0.174D+00 0.168D+00-0.123D-01 0.968D-01-0.316D-01-0.438D-01 Coeff-Com: -0.165D+00 0.358D-01 0.389D+00-0.354D+00-0.242D+00 0.337D+00 Coeff-Com: 0.919D+00-0.880D+00-0.185D+01 0.203D+01 0.106D+01-0.140D+01 Coeff-Com: -0.177D+01 0.289D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.174D+00 0.168D+00-0.123D-01 0.967D-01-0.315D-01-0.437D-01 Coeff: -0.164D+00 0.357D-01 0.389D+00-0.353D+00-0.242D+00 0.336D+00 Coeff: 0.917D+00-0.878D+00-0.184D+01 0.203D+01 0.105D+01-0.139D+01 Coeff: -0.177D+01 0.288D+01 RMSDP=2.45D-04 MaxDP=2.81D-02 DE=-7.39D-05 OVMax= 0.00D+00 Cycle 35 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.55D+00 E= -389.384332572980 Delta-E= -0.000076615176 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 35 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384332572980 IErMin=20 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.76D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Matrix for removal 3 Erem= -389.380321979140 Crem= 0.000D+00 Coeff-Com: -0.411D-01 0.351D-01 0.848D-02-0.566D-02-0.160D-01 0.403D-01 Coeff-Com: -0.134D+00 0.131D+00 0.119D+00-0.168D+00-0.384D+00 0.669D+00 Coeff-Com: 0.783D+00-0.224D+01 0.921D+00 0.178D+01-0.180D+01-0.591D+00 Coeff-Com: 0.636D+00 0.125D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.411D-01 0.350D-01 0.846D-02-0.565D-02-0.159D-01 0.402D-01 Coeff: -0.134D+00 0.131D+00 0.119D+00-0.168D+00-0.383D+00 0.668D+00 Coeff: 0.781D+00-0.224D+01 0.919D+00 0.178D+01-0.180D+01-0.590D+00 Coeff: 0.635D+00 0.125D+01 RMSDP=1.27D-04 MaxDP=1.58D-02 DE=-7.66D-05 OVMax= 0.00D+00 Cycle 36 Pass 1 IDiag 1: RMSU= 4.21D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.60D+00 E= -389.384364644145 Delta-E= -0.000032071165 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 36 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384364644145 IErMin=20 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.76D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Matrix for removal 1 Erem= -389.380575453192 Crem= 0.000D+00 Coeff-Com: 0.297D-01-0.270D-01 0.595D-02-0.126D-01 0.668D-01-0.277D-01 Coeff-Com: -0.102D+00 0.128D+00-0.460D-01-0.135D+00 0.686D-01 0.337D+00 Coeff-Com: -0.110D+01 0.367D+00 0.121D+01-0.114D+01 0.371D+00 0.368D+00 Coeff-Com: -0.163D+01 0.227D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.296D-01-0.270D-01 0.595D-02-0.126D-01 0.668D-01-0.277D-01 Coeff: -0.102D+00 0.128D+00-0.460D-01-0.135D+00 0.686D-01 0.337D+00 Coeff: -0.110D+01 0.367D+00 0.121D+01-0.114D+01 0.370D+00 0.367D+00 Coeff: -0.163D+01 0.227D+01 RMSDP=1.25D-04 MaxDP=1.59D-02 DE=-3.21D-05 OVMax= 0.00D+00 Cycle 37 Pass 1 IDiag 1: RMSU= 3.30D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.19D+00 3.00D+00 E= -389.384390930514 Delta-E= -0.000026286369 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 37 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384390930514 IErMin=20 ErrMin= 8.02D-05 ErrMax= 8.02D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03 0.857D-01-0.473D-01-0.174D+00 0.107D+00 0.192D+00 Coeff-Com: -0.265D+00-0.146D+00 0.367D+00 0.504D+00-0.115D+01-0.686D+00 Coeff-Com: 0.147D+01 0.169D+00-0.128D+01 0.682D+00 0.995D+00-0.174D+01 Coeff-Com: 0.155D+00 0.177D+01 Coeff: 0.179D-03 0.857D-01-0.473D-01-0.174D+00 0.107D+00 0.192D+00 Coeff: -0.265D+00-0.146D+00 0.367D+00 0.504D+00-0.115D+01-0.686D+00 Coeff: 0.147D+01 0.169D+00-0.128D+01 0.682D+00 0.995D+00-0.174D+01 Coeff: 0.155D+00 0.177D+01 RMSDP=1.00D-04 MaxDP=1.26D-02 DE=-2.63D-05 OVMax= 0.00D+00 Cycle 38 Pass 1 IDiag 1: RMSU= 6.88D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.68D+00 3.00D+00 2.00D+00 E= -389.384409907345 Delta-E= -0.000018976831 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 38 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384409907345 IErMin=20 ErrMin= 6.33D-05 ErrMax= 6.33D-05 EMaxC= 1.00D-01 BMatC= 8.19D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-01-0.110D-01-0.168D+00 0.494D-01 0.249D+00-0.319D+00 Coeff-Com: -0.185D+00 0.309D+00 0.724D+00-0.630D+00-0.126D+01 0.133D+01 Coeff-Com: 0.404D+00-0.107D+01 0.164D+00 0.583D+00-0.199D-01-0.379D+00 Coeff-Com: -0.817D+00 0.197D+01 Coeff: 0.740D-01-0.110D-01-0.168D+00 0.494D-01 0.249D+00-0.319D+00 Coeff: -0.185D+00 0.309D+00 0.724D+00-0.630D+00-0.126D+01 0.133D+01 Coeff: 0.404D+00-0.107D+01 0.164D+00 0.583D+00-0.199D-01-0.379D+00 Coeff: -0.817D+00 0.197D+01 RMSDP=8.76D-05 MaxDP=1.15D-02 DE=-1.90D-05 OVMax= 0.00D+00 Cycle 39 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.81D+00 1.85D+00 E= -389.384424414291 Delta-E= -0.000014506946 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 39 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384424414291 IErMin=20 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 8.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02 0.131D-02 0.592D-02-0.728D-02-0.401D-02-0.209D-01 Coeff-Com: 0.162D-01 0.345D-01 0.385D-01-0.232D+00 0.111D+00 0.149D+00 Coeff-Com: 0.135D-01-0.122D+00-0.781D-01 0.105D-01 0.477D+00-0.452D+00 Coeff-Com: -0.639D+00 0.170D+01 Coeff: 0.302D-02 0.131D-02 0.592D-02-0.728D-02-0.401D-02-0.209D-01 Coeff: 0.162D-01 0.345D-01 0.385D-01-0.232D+00 0.111D+00 0.149D+00 Coeff: 0.135D-01-0.122D+00-0.781D-01 0.105D-01 0.477D+00-0.452D+00 Coeff: -0.639D+00 0.170D+01 RMSDP=5.02D-05 MaxDP=6.05D-03 DE=-1.45D-05 OVMax= 0.00D+00 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.384432244753 Delta-E= -0.000007830462 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 40 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384432244753 IErMin=19 ErrMin= 5.19D-05 ErrMax= 5.27D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 4.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-01 0.123D-01-0.899D-01 0.625D-01 0.539D-01 0.203D-02 Coeff-Com: -0.246D+00-0.217D-01 0.356D+00-0.167D+00-0.217D+00 0.449D-01 Coeff-Com: 0.460D+00-0.494D-01-0.787D+00 0.454D+00 0.768D+00-0.838D+00 Coeff-Com: -0.106D+01 0.224D+01 Coeff: 0.235D-01 0.123D-01-0.899D-01 0.625D-01 0.539D-01 0.203D-02 Coeff: -0.246D+00-0.217D-01 0.356D+00-0.167D+00-0.217D+00 0.449D-01 Coeff: 0.460D+00-0.494D-01-0.787D+00 0.454D+00 0.768D+00-0.838D+00 Coeff: -0.106D+01 0.224D+01 RMSDP=4.68D-05 MaxDP=5.68D-03 DE=-7.83D-06 OVMax= 0.00D+00 Cycle 41 Pass 1 IDiag 1: RMSU= 4.68D-05 CP: 1.00D+00 E= -389.384439646316 Delta-E= -0.000007401563 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 41 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384439646316 IErMin=18 ErrMin= 5.19D-05 ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.527D-02-0.164D-01 0.228D-01-0.252D-01 0.396D-01 Coeff-Com: -0.571D-01 0.951D-02 0.303D-01-0.635D-01-0.113D+00 0.354D+00 Coeff-Com: -0.179D+00-0.122D+00 0.112D+00-0.684D-02 0.382D+00-0.805D+00 Coeff-Com: -0.181D+00 0.162D+01 Coeff: -0.125D-02 0.527D-02-0.164D-01 0.228D-01-0.252D-01 0.396D-01 Coeff: -0.571D-01 0.951D-02 0.303D-01-0.635D-01-0.113D+00 0.354D+00 Coeff: -0.179D+00-0.122D+00 0.112D+00-0.684D-02 0.382D+00-0.805D+00 Coeff: -0.181D+00 0.162D+01 RMSDP=2.58D-05 MaxDP=2.38D-03 DE=-7.40D-06 OVMax= 0.00D+00 Cycle 42 Pass 1 IDiag 1: RMSU= 7.61D-06 CP: 1.00D+00 1.53D+00 E= -389.384444157040 Delta-E= -0.000004510724 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 42 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384444157040 IErMin=17 ErrMin= 5.19D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.502D-01 0.518D-01-0.226D-01 0.402D-01 0.273D-02 Coeff-Com: 0.267D-01-0.303D-01-0.172D-01 0.201D+00-0.338D+00-0.532D-01 Coeff-Com: 0.497D+00-0.188D+00-0.594D+00 0.285D+00 0.127D+01-0.149D+01 Coeff-Com: -0.977D+00 0.237D+01 Coeff: 0.136D-01-0.502D-01 0.518D-01-0.226D-01 0.402D-01 0.273D-02 Coeff: 0.267D-01-0.303D-01-0.172D-01 0.201D+00-0.338D+00-0.532D-01 Coeff: 0.497D+00-0.188D+00-0.594D+00 0.285D+00 0.127D+01-0.149D+01 Coeff: -0.977D+00 0.237D+01 RMSDP=3.96D-05 MaxDP=4.05D-03 DE=-4.51D-06 OVMax= 0.00D+00 Cycle 43 Pass 1 IDiag 1: RMSU= 5.53D-06 CP: 1.00D+00 2.34D+00 2.21D+00 E= -389.384450787695 Delta-E= -0.000006630656 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 43 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384450787695 IErMin=16 ErrMin= 5.19D-05 ErrMax= 5.41D-05 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02 0.168D-01-0.238D-01-0.699D-01 0.684D-01 0.200D+00 Coeff-Com: -0.164D+00-0.163D+00 0.419D+00-0.376D+00-0.352D-01 0.298D+00 Coeff-Com: -0.151D+00-0.508D-02-0.340D+00 0.685D+00 0.299D+00-0.146D+01 Coeff-Com: -0.122D+00 0.192D+01 Coeff: 0.291D-02 0.168D-01-0.238D-01-0.699D-01 0.684D-01 0.200D+00 Coeff: -0.164D+00-0.163D+00 0.419D+00-0.376D+00-0.352D-01 0.298D+00 Coeff: -0.151D+00-0.508D-02-0.340D+00 0.685D+00 0.299D+00-0.146D+01 Coeff: -0.122D+00 0.192D+01 RMSDP=3.97D-05 MaxDP=3.54D-03 DE=-6.63D-06 OVMax= 0.00D+00 Cycle 44 Pass 1 IDiag 1: RMSU= 9.08D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.15D+00 E= -389.384457260817 Delta-E= -0.000006473122 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 44 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384457260817 IErMin=15 ErrMin= 5.19D-05 ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.209D-02-0.295D-01 0.711D-01-0.162D+00 0.106D+00 Coeff-Com: 0.380D-01-0.361D+00 0.589D+00-0.100D+00-0.398D+00 0.186D+00 Coeff-Com: 0.154D+00 0.377D+00-0.167D+01 0.959D+00 0.202D+01-0.185D+01 Coeff-Com: -0.159D+01 0.266D+01 Coeff: -0.307D-02 0.209D-02-0.295D-01 0.711D-01-0.162D+00 0.106D+00 Coeff: 0.380D-01-0.361D+00 0.589D+00-0.100D+00-0.398D+00 0.186D+00 Coeff: 0.154D+00 0.377D+00-0.167D+01 0.959D+00 0.202D+01-0.185D+01 Coeff: -0.159D+01 0.266D+01 RMSDP=4.16D-05 MaxDP=3.11D-03 DE=-6.47D-06 OVMax= 0.00D+00 Cycle 45 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -389.384464087238 Delta-E= -0.000006826421 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 45 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384464087238 IErMin=14 ErrMin= 5.19D-05 ErrMax= 5.25D-05 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01 0.666D-02-0.469D-01 0.752D-01-0.282D-01-0.242D+00 Coeff-Com: 0.226D-01 0.499D+00-0.210D+00-0.392D+00 0.175D+00 0.359D+00 Coeff-Com: 0.235D+00-0.121D+01 0.294D+00 0.154D+01-0.130D+00-0.228D+01 Coeff-Com: 0.686D+00 0.164D+01 Coeff: 0.113D-01 0.666D-02-0.469D-01 0.752D-01-0.282D-01-0.242D+00 Coeff: 0.226D-01 0.499D+00-0.210D+00-0.392D+00 0.175D+00 0.359D+00 Coeff: 0.235D+00-0.121D+01 0.294D+00 0.154D+01-0.130D+00-0.228D+01 Coeff: 0.686D+00 0.164D+01 RMSDP=3.40D-05 MaxDP=2.28D-03 DE=-6.83D-06 OVMax= 0.00D+00 Cycle 46 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.13D+00 E= -389.384469557996 Delta-E= -0.000005470758 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 46 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384469557996 IErMin=20 ErrMin= 4.99D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-01-0.820D-01 0.962D-02 0.182D+00-0.163D+00 0.544D-01 Coeff-Com: -0.272D+00 0.199D+00 0.348D+00-0.387D+00-0.244D+00 0.237D+00 Coeff-Com: 0.754D+00-0.850D+00-0.756D+00 0.934D+00 0.121D+01-0.157D+01 Coeff-Com: -0.135D+01 0.270D+01 Coeff: 0.446D-01-0.820D-01 0.962D-02 0.182D+00-0.163D+00 0.544D-01 Coeff: -0.272D+00 0.199D+00 0.348D+00-0.387D+00-0.244D+00 0.237D+00 Coeff: 0.754D+00-0.850D+00-0.756D+00 0.934D+00 0.121D+01-0.157D+01 Coeff: -0.135D+01 0.270D+01 RMSDP=5.01D-05 MaxDP=3.48D-03 DE=-5.47D-06 OVMax= 0.00D+00 Cycle 47 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.30D+00 E= -389.384476960247 Delta-E= -0.000007402250 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 47 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384476960247 IErMin=20 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.188D+00 0.115D+00 0.236D+00-0.982D-01-0.826D-01 Coeff-Com: 0.132D-01-0.406D-01 0.180D+00-0.322D+00 0.226D+00-0.326D+00 Coeff-Com: 0.723D+00-0.297D-01-0.144D+01 0.145D+01 0.914D+00-0.147D+01 Coeff-Com: -0.223D+01 0.336D+01 Coeff: 0.238D-02-0.188D+00 0.115D+00 0.236D+00-0.982D-01-0.826D-01 Coeff: 0.132D-01-0.406D-01 0.180D+00-0.322D+00 0.226D+00-0.326D+00 Coeff: 0.723D+00-0.297D-01-0.144D+01 0.145D+01 0.914D+00-0.147D+01 Coeff: -0.223D+01 0.336D+01 RMSDP=7.82D-05 MaxDP=5.63D-03 DE=-7.40D-06 OVMax= 0.00D+00 Cycle 48 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 E= -389.384486517272 Delta-E= -0.000009557025 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 48 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384486517272 IErMin=20 ErrMin= 3.34D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.257D+00-0.902D-01-0.709D-01 0.720D+00-0.210D+00 Coeff-Com: -0.934D+00 0.820D+00 0.524D+00-0.397D+00-0.144D+01 0.124D+01 Coeff-Com: 0.130D+01-0.899D+00-0.220D+01 0.941D+00 0.385D+01-0.281D+01 Coeff-Com: -0.169D+01 0.249D+01 Coeff: 0.113D+00-0.257D+00-0.902D-01-0.709D-01 0.720D+00-0.210D+00 Coeff: -0.934D+00 0.820D+00 0.524D+00-0.397D+00-0.144D+01 0.124D+01 Coeff: 0.130D+01-0.899D+00-0.220D+01 0.941D+00 0.385D+01-0.281D+01 Coeff: -0.169D+01 0.249D+01 RMSDP=6.93D-05 MaxDP=4.93D-03 DE=-9.56D-06 OVMax= 0.00D+00 Cycle 49 Pass 1 IDiag 1: RMSU= 3.06D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.71D+00 E= -389.384491910400 Delta-E= -0.000005393128 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 49 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384491910400 IErMin=20 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.484D-01-0.454D-01-0.168D+00 0.210D+00-0.417D-01 Coeff-Com: -0.274D-01 0.173D+00-0.246D+00 0.410D+00-0.528D+00-0.405D-01 Coeff-Com: 0.750D+00-0.316D+00-0.126D+01 0.141D+01 0.649D+00-0.103D+01 Coeff-Com: -0.602D+00 0.166D+01 Coeff: -0.161D-03 0.484D-01-0.454D-01-0.168D+00 0.210D+00-0.417D-01 Coeff: -0.274D-01 0.173D+00-0.246D+00 0.410D+00-0.528D+00-0.405D-01 Coeff: 0.750D+00-0.316D+00-0.126D+01 0.141D+01 0.649D+00-0.103D+01 Coeff: -0.602D+00 0.166D+01 RMSDP=1.79D-05 MaxDP=1.24D-03 DE=-5.39D-06 OVMax= 0.00D+00 Cycle 50 Pass 1 IDiag 1: RMSU= 5.90D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.31D+00 E= -389.384492812322 Delta-E= -0.000000901922 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 50 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384492812322 IErMin=20 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-01 0.835D-01-0.327D+00 0.696D-01 0.273D+00-0.122D+00 Coeff-Com: -0.198D+00-0.113D+00 0.941D+00-0.648D+00-0.846D+00 0.863D+00 Coeff-Com: 0.829D+00-0.120D+01-0.244D+00 0.326D+00 0.660D+00-0.769D+00 Coeff-Com: -0.198D+00 0.154D+01 Coeff: 0.837D-01 0.835D-01-0.327D+00 0.696D-01 0.273D+00-0.122D+00 Coeff: -0.198D+00-0.113D+00 0.941D+00-0.648D+00-0.846D+00 0.863D+00 Coeff: 0.829D+00-0.120D+01-0.244D+00 0.326D+00 0.660D+00-0.769D+00 Coeff: -0.198D+00 0.154D+01 RMSDP=1.96D-05 MaxDP=1.43D-03 DE=-9.02D-07 OVMax= 0.00D+00 Cycle 51 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.62D+00 CP: 3.00D+00 E= -389.384493454927 Delta-E= -0.000000642605 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 51 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384493454927 IErMin=20 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 5.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-01-0.102D+00-0.364D-01 0.109D+00 0.391D-02-0.181D+00 Coeff-Com: 0.137D+00 0.167D+00-0.843D-01-0.198D+00-0.973D-01 0.490D+00 Coeff-Com: -0.713D-01-0.445D+00-0.600D-01 0.494D+00-0.426D-01-0.540D+00 Coeff-Com: -0.351D+00 0.173D+01 Coeff: 0.826D-01-0.102D+00-0.364D-01 0.109D+00 0.391D-02-0.181D+00 Coeff: 0.137D+00 0.167D+00-0.843D-01-0.198D+00-0.973D-01 0.490D+00 Coeff: -0.713D-01-0.445D+00-0.600D-01 0.494D+00-0.426D-01-0.540D+00 Coeff: -0.351D+00 0.173D+01 RMSDP=5.60D-06 MaxDP=4.53D-04 DE=-6.43D-07 OVMax= 0.00D+00 Cycle 52 Pass 1 IDiag 1: RMSU= 5.45D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.60D+00 CP: 3.00D+00 9.06D-01 E= -389.384493565437 Delta-E= -0.000000110511 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 52 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384493565437 IErMin=20 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.423D-01-0.546D-01 0.191D-01 0.631D-01-0.486D-01 Coeff-Com: -0.142D-01-0.149D-01 0.130D+00-0.165D+00-0.125D+00 0.235D+00 Coeff-Com: 0.154D+00 0.629D-01-0.464D+00 0.236D+00 0.443D+00-0.128D+01 Coeff-Com: 0.427D+00 0.137D+01 Coeff: -0.203D-01 0.423D-01-0.546D-01 0.191D-01 0.631D-01-0.486D-01 Coeff: -0.142D-01-0.149D-01 0.130D+00-0.165D+00-0.125D+00 0.235D+00 Coeff: 0.154D+00 0.629D-01-0.464D+00 0.236D+00 0.443D+00-0.128D+01 Coeff: 0.427D+00 0.137D+01 RMSDP=7.33D-06 MaxDP=5.21D-04 DE=-1.11D-07 OVMax= 0.00D+00 Cycle 53 Pass 1 IDiag 1: RMSU= 3.99D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.68D+00 CP: 3.00D+00 1.24D+00 1.80D+00 E= -389.384493745699 Delta-E= -0.000000180262 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 53 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384493745699 IErMin=20 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01-0.635D-01 0.319D-01 0.609D-01-0.122D+00 0.112D+00 Coeff-Com: -0.158D+00 0.193D+00 0.842D-01-0.245D+00-0.106D+00 0.245D+00 Coeff-Com: 0.886D-01-0.126D+00-0.147D+00 0.328D+00-0.123D+00-0.305D+00 Coeff-Com: -0.526D+00 0.175D+01 Coeff: 0.271D-01-0.635D-01 0.319D-01 0.609D-01-0.122D+00 0.112D+00 Coeff: -0.158D+00 0.193D+00 0.842D-01-0.245D+00-0.106D+00 0.245D+00 Coeff: 0.886D-01-0.126D+00-0.147D+00 0.328D+00-0.123D+00-0.305D+00 Coeff: -0.526D+00 0.175D+01 RMSDP=4.49D-06 MaxDP=2.67D-04 DE=-1.80D-07 OVMax= 0.00D+00 Cycle 54 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.72D+00 CP: 3.00D+00 1.34D+00 2.52D+00 1.09D+00 E= -389.384493821138 Delta-E= -0.000000075439 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 54 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384493821138 IErMin=20 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.300D-02 0.368D-01-0.451D-02-0.476D-01 0.871D-02 Coeff-Com: 0.104D+00-0.849D-02-0.108D+00 0.877D-01-0.195D+00 0.122D+00 Coeff-Com: 0.109D+00-0.193D+00 0.231D-01 0.335D+00-0.252D-01-0.670D+00 Coeff-Com: -0.498D-01 0.149D+01 Coeff: -0.165D-01 0.300D-02 0.368D-01-0.451D-02-0.476D-01 0.871D-02 Coeff: 0.104D+00-0.849D-02-0.108D+00 0.877D-01-0.195D+00 0.122D+00 Coeff: 0.109D+00-0.193D+00 0.231D-01 0.335D+00-0.252D-01-0.670D+00 Coeff: -0.498D-01 0.149D+01 RMSDP=3.08D-06 MaxDP=2.19D-04 DE=-7.54D-08 OVMax= 0.00D+00 Cycle 55 Pass 1 IDiag 1: RMSU= 7.18D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.72D+00 CP: 3.00D+00 1.40D+00 2.88D+00 1.56D+00 1.89D+00 E= -389.384493891617 Delta-E= -0.000000070479 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 55 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384493891617 IErMin=20 ErrMin= 9.78D-06 ErrMax= 9.78D-06 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 7.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-02-0.371D-01 0.681D-01-0.559D-01 0.266D-01-0.943D-03 Coeff-Com: -0.459D-01-0.192D-02 0.108D+00-0.148D-01-0.664D-01-0.440D-02 Coeff-Com: 0.119D+00-0.133D+00-0.331D+00 0.490D+00 0.463D+00-0.104D+01 Coeff-Com: -0.452D+00 0.191D+01 Coeff: 0.178D-02-0.371D-01 0.681D-01-0.559D-01 0.266D-01-0.943D-03 Coeff: -0.459D-01-0.192D-02 0.108D+00-0.148D-01-0.664D-01-0.440D-02 Coeff: 0.119D+00-0.133D+00-0.331D+00 0.490D+00 0.463D+00-0.104D+01 Coeff: -0.452D+00 0.191D+01 RMSDP=3.62D-06 MaxDP=3.07D-04 DE=-7.05D-08 OVMax= 0.00D+00 Cycle 56 Pass 1 IDiag 1: RMSU= 9.37D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.76D+00 CP: 3.00D+00 1.44D+00 3.00D+00 2.20D+00 3.00D+00 CP: 1.71D+00 E= -389.384493969364 Delta-E= -0.000000077746 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 56 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384493969364 IErMin=20 ErrMin= 8.42D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 5.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.261D-01 0.589D-01-0.680D-01-0.322D-01 0.571D-01 Coeff-Com: 0.521D-01-0.214D+00 0.281D+00 0.238D-01-0.237D+00 0.112D+00 Coeff-Com: 0.157D+00-0.415D+00 0.530D-01 0.484D+00 0.800D-01-0.518D+00 Coeff-Com: -0.126D+01 0.240D+01 Coeff: 0.183D-01-0.261D-01 0.589D-01-0.680D-01-0.322D-01 0.571D-01 Coeff: 0.521D-01-0.214D+00 0.281D+00 0.238D-01-0.237D+00 0.112D+00 Coeff: 0.157D+00-0.415D+00 0.530D-01 0.484D+00 0.800D-01-0.518D+00 Coeff: -0.126D+01 0.240D+01 RMSDP=3.65D-06 MaxDP=4.33D-04 DE=-7.77D-08 OVMax= 0.00D+00 Cycle 57 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.73D+00 CP: 3.00D+00 1.28D+00 3.00D+00 2.04D+00 3.00D+00 CP: 3.00D+00 3.00D+00 E= -389.384493998145 Delta-E= -0.000000028781 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 57 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384493998145 IErMin=20 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 4.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01-0.108D-01-0.813D-01 0.137D+00 0.379D-02-0.132D+00 Coeff-Com: 0.113D+00-0.129D+00 0.765D-01 0.144D-01-0.108D+00 0.111D+00 Coeff-Com: 0.111D+00-0.470D-01-0.600D+00 0.728D+00 0.523D+00-0.130D+01 Coeff-Com: -0.431D+00 0.200D+01 Coeff: 0.223D-01-0.108D-01-0.813D-01 0.137D+00 0.379D-02-0.132D+00 Coeff: 0.113D+00-0.129D+00 0.765D-01 0.144D-01-0.108D+00 0.111D+00 Coeff: 0.111D+00-0.470D-01-0.600D+00 0.728D+00 0.523D+00-0.130D+01 Coeff: -0.431D+00 0.200D+01 RMSDP=4.96D-06 MaxDP=3.29D-04 DE=-2.88D-08 OVMax= 0.00D+00 Cycle 58 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.77D+00 CP: 3.00D+00 1.48D+00 3.00D+00 2.64D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.92D+00 E= -389.384494064504 Delta-E= -0.000000066359 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 58 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384494064504 IErMin=20 ErrMin= 5.04D-06 ErrMax= 5.04D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.451D-01 0.101D+00-0.808D-01-0.685D-01 0.218D+00 Coeff-Com: -0.312D+00 0.336D-01 0.263D+00-0.204D+00-0.805D-01 0.352D+00 Coeff-Com: -0.192D-01-0.601D+00 0.278D+00 0.633D+00 0.249D+00-0.156D+01 Coeff-Com: -0.105D+00 0.191D+01 Coeff: -0.526D-01 0.451D-01 0.101D+00-0.808D-01-0.685D-01 0.218D+00 Coeff: -0.312D+00 0.336D-01 0.263D+00-0.204D+00-0.805D-01 0.352D+00 Coeff: -0.192D-01-0.601D+00 0.278D+00 0.633D+00 0.249D+00-0.156D+01 Coeff: -0.105D+00 0.191D+01 RMSDP=3.82D-06 MaxDP=4.75D-04 DE=-6.64D-08 OVMax= 0.00D+00 Cycle 59 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.74D+00 CP: 3.00D+00 1.33D+00 3.00D+00 2.78D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.94D+00 1.70D+00 E= -389.384494091056 Delta-E= -0.000000026552 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 59 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -389.384494091056 IErMin=20 ErrMin= 3.83D-06 ErrMax= 3.83D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-01-0.138D+00 0.506D-02 0.144D+00-0.102D+00 0.814D-01 Coeff-Com: -0.104D+00 0.442D-01 0.852D-01-0.107D+00-0.219D+00 0.272D+00 Coeff-Com: 0.348D+00-0.536D+00-0.271D+00 0.544D+00 0.678D+00-0.127D+01 Coeff-Com: -0.215D+00 0.169D+01 Coeff: 0.685D-01-0.138D+00 0.506D-02 0.144D+00-0.102D+00 0.814D-01 Coeff: -0.104D+00 0.442D-01 0.852D-01-0.107D+00-0.219D+00 0.272D+00 Coeff: 0.348D+00-0.536D+00-0.271D+00 0.544D+00 0.678D+00-0.127D+01 Coeff: -0.215D+00 0.169D+01 RMSDP=2.70D-06 MaxDP=2.82D-04 DE=-2.66D-08 OVMax= 0.00D+00 Cycle 60 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.384494084206 Delta-E= 0.000000006850 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 60 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -389.384494091056 IErMin=20 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-02-0.544D-02 0.789D-03-0.459D-01 0.114D+00-0.400D-01 Coeff-Com: -0.697D-01 0.490D-01 0.577D-01-0.198D+00 0.836D-01 0.168D+00 Coeff-Com: -0.797D-02-0.232D+00-0.284D+00 0.790D+00-0.234D+00-0.316D+00 Coeff-Com: -0.543D+00 0.171D+01 Coeff: 0.618D-02-0.544D-02 0.789D-03-0.459D-01 0.114D+00-0.400D-01 Coeff: -0.697D-01 0.490D-01 0.577D-01-0.198D+00 0.836D-01 0.168D+00 Coeff: -0.797D-02-0.232D+00-0.284D+00 0.790D+00-0.234D+00-0.316D+00 Coeff: -0.543D+00 0.171D+01 RMSDP=2.09D-06 MaxDP=1.34D-04 DE= 6.85D-09 OVMax= 0.00D+00 Cycle 61 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 E= -389.384494089947 Delta-E= -0.000000005741 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 61 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -389.384494091056 IErMin=20 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-02 0.544D-02 0.200D-01-0.405D-02-0.301D-01 0.261D-01 Coeff-Com: 0.393D-03-0.109D-01-0.501D-02 0.636D-02 0.127D-02 0.494D-01 Coeff-Com: 0.208D-01-0.187D+00 0.720D-01 0.666D-01 0.173D+00-0.477D+00 Coeff-Com: -0.719D-01 0.135D+01 Coeff: -0.862D-02 0.544D-02 0.200D-01-0.405D-02-0.301D-01 0.261D-01 Coeff: 0.393D-03-0.109D-01-0.501D-02 0.636D-02 0.127D-02 0.494D-01 Coeff: 0.208D-01-0.187D+00 0.720D-01 0.666D-01 0.173D+00-0.477D+00 Coeff: -0.719D-01 0.135D+01 RMSDP=8.73D-07 MaxDP=8.17D-05 DE=-5.74D-09 OVMax= 0.00D+00 Cycle 62 Pass 1 IDiag 1: RMSU= 8.49D-07 CP: 1.00D+00 1.10D+00 E= -389.384494084344 Delta-E= 0.000000005603 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 62 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -389.384494091056 IErMin=19 ErrMin= 3.13D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 8.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02 0.156D-01-0.205D-01-0.294D-01 0.527D-01-0.108D-01 Coeff-Com: -0.324D-01 0.119D-01 0.310D-01-0.211D-01 0.557D-02 0.536D-01 Coeff-Com: -0.552D-01-0.410D-01-0.660D-01 0.243D+00-0.140D+00-0.255D+00 Coeff-Com: 0.436D+00 0.819D+00 Coeff: 0.245D-02 0.156D-01-0.205D-01-0.294D-01 0.527D-01-0.108D-01 Coeff: -0.324D-01 0.119D-01 0.310D-01-0.211D-01 0.557D-02 0.536D-01 Coeff: -0.552D-01-0.410D-01-0.660D-01 0.243D+00-0.140D+00-0.255D+00 Coeff: 0.436D+00 0.819D+00 RMSDP=2.36D-07 MaxDP=2.15D-05 DE= 5.60D-09 OVMax= 0.00D+00 Cycle 63 Pass 1 IDiag 1: RMSU= 9.15D-08 CP: 1.00D+00 1.16D+00 1.20D+00 E= -389.384494082932 Delta-E= 0.000000001412 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 63 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -389.384494091056 IErMin=18 ErrMin= 3.13D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-01-0.160D+00-0.719D-02 0.165D+00-0.738D-01-0.105D+00 Coeff-Com: 0.200D+00-0.161D-01-0.213D+00 0.352D-01 0.351D+00 0.176D+00 Coeff-Com: -0.896D+00 0.791D-01 0.837D+00 0.106D+00-0.166D+01 0.326D+00 Coeff-Com: 0.673D+01-0.495D+01 Coeff: 0.785D-01-0.160D+00-0.719D-02 0.165D+00-0.738D-01-0.105D+00 Coeff: 0.200D+00-0.161D-01-0.213D+00 0.352D-01 0.351D+00 0.176D+00 Coeff: -0.896D+00 0.791D-01 0.837D+00 0.106D+00-0.166D+01 0.326D+00 Coeff: 0.673D+01-0.495D+01 RMSDP=3.50D-07 MaxDP=2.60D-05 DE= 1.41D-09 OVMax= 0.00D+00 Cycle 64 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 1.08D+00 1.01D+00 -6.76D-01 E= -389.384494082644 Delta-E= 0.000000000287 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 64 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -389.384494091056 IErMin=20 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 7.80D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-01-0.758D-01-0.424D-02 0.777D-01-0.484D-01-0.211D+00 Coeff-Com: 0.201D+00 0.312D+00-0.424D+00-0.296D+00 0.568D+00 0.175D+00 Coeff-Com: -0.589D+00-0.200D-02 0.717D+00-0.661D-01-0.163D+01-0.122D+01 Coeff-Com: -0.203D+01 0.549D+01 Coeff: 0.552D-01-0.758D-01-0.424D-02 0.777D-01-0.484D-01-0.211D+00 Coeff: 0.201D+00 0.312D+00-0.424D+00-0.296D+00 0.568D+00 0.175D+00 Coeff: -0.589D+00-0.200D-02 0.717D+00-0.661D-01-0.163D+01-0.122D+01 Coeff: -0.203D+01 0.549D+01 RMSDP=8.81D-07 MaxDP=8.51D-05 DE= 2.87D-10 OVMax= 0.00D+00 Cycle 65 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.13D+00 8.08D-01 -3.00D+00 3.00D+00 E= -389.384494080549 Delta-E= 0.000000002095 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 65 NSaved= 20. NSaved=20 IEnMin=14 EnMin= -389.384494091056 IErMin=20 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 7.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.378D-01 0.114D-01 0.340D-01-0.666D-01 0.442D-01 Coeff-Com: 0.265D-01-0.347D-01 0.693D-02-0.104D+00 0.798D-01 0.135D+00 Coeff-Com: -0.119D+00-0.304D+00 0.520D+00 0.798D+00-0.468D+01 0.396D+01 Coeff-Com: -0.183D+01 0.253D+01 Coeff: 0.227D-01-0.378D-01 0.114D-01 0.340D-01-0.666D-01 0.442D-01 Coeff: 0.265D-01-0.347D-01 0.693D-02-0.104D+00 0.798D-01 0.135D+00 Coeff: -0.119D+00-0.304D+00 0.520D+00 0.798D+00-0.468D+01 0.396D+01 Coeff: -0.183D+01 0.253D+01 RMSDP=1.35D-06 MaxDP=1.72D-04 DE= 2.10D-09 OVMax= 0.00D+00 Cycle 66 Pass 1 IDiag 1: RMSU= 5.98D-07 CP: 1.00D+00 1.35D+00 9.00D-01 -3.00D+00 3.00D+00 CP: 3.00D+00 E= -389.384494074555 Delta-E= 0.000000005994 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 66 NSaved= 20. NSaved=20 IEnMin=13 EnMin= -389.384494091056 IErMin=20 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 5.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-01-0.371D-01 0.374D-01 0.767D-01-0.871D-01-0.135D+00 Coeff-Com: 0.252D+00 0.129D+00-0.466D+00-0.963D-02 0.473D+00-0.344D-01 Coeff-Com: -0.568D+00-0.194D+00 0.167D+01 0.148D+01 0.124D+01-0.443D+01 Coeff-Com: -0.614D+00 0.219D+01 Coeff: 0.148D-01-0.371D-01 0.374D-01 0.767D-01-0.871D-01-0.135D+00 Coeff: 0.252D+00 0.129D+00-0.466D+00-0.963D-02 0.473D+00-0.344D-01 Coeff: -0.568D+00-0.194D+00 0.167D+01 0.148D+01 0.124D+01-0.443D+01 Coeff: -0.614D+00 0.219D+01 RMSDP=1.42D-06 MaxDP=1.94D-04 DE= 5.99D-09 OVMax= 0.00D+00 Cycle 67 Pass 1 IDiag 1: RMSU= 7.46D-07 CP: 1.00D+00 1.45D+00 1.77D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 2.56D+00 E= -389.384494066693 Delta-E= 0.000000007862 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 67 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -389.384494091056 IErMin=20 ErrMin= 8.06D-07 ErrMax= 8.06D-07 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.403D-01-0.492D-03 0.333D-01-0.141D-01-0.420D-02 Coeff-Com: 0.232D-02 0.671D-01-0.971D-01-0.548D-01 0.125D+00 0.282D+00 Coeff-Com: -0.599D+00-0.388D+00 0.265D+01-0.259D+01 0.128D+01-0.856D+00 Coeff-Com: -0.491D+00 0.168D+01 Coeff: 0.136D-01-0.403D-01-0.492D-03 0.333D-01-0.141D-01-0.420D-02 Coeff: 0.232D-02 0.671D-01-0.971D-01-0.548D-01 0.125D+00 0.282D+00 Coeff: -0.599D+00-0.388D+00 0.265D+01-0.259D+01 0.128D+01-0.856D+00 Coeff: -0.491D+00 0.168D+01 RMSDP=7.65D-07 MaxDP=5.74D-05 DE= 7.86D-09 OVMax= 0.00D+00 Cycle 68 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.68D+00 1.92D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.61D+00 E= -389.384494065830 Delta-E= 0.000000000862 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 68 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -389.384494091056 IErMin=20 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 6.26D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02-0.905D-02 0.363D-01-0.298D-02-0.547D-01-0.353D-01 Coeff-Com: 0.117D+00 0.263D-01-0.142D+00-0.113D-01 0.119D+00 0.236D+00 Coeff-Com: -0.591D+00-0.104D+01-0.440D-01 0.153D+01 0.463D+00-0.976D+00 Coeff-Com: -0.360D+00 0.174D+01 Coeff: -0.645D-02-0.905D-02 0.363D-01-0.298D-02-0.547D-01-0.353D-01 Coeff: 0.117D+00 0.263D-01-0.142D+00-0.113D-01 0.119D+00 0.236D+00 Coeff: -0.591D+00-0.104D+01-0.440D-01 0.153D+01 0.463D+00-0.976D+00 Coeff: -0.360D+00 0.174D+01 RMSDP=5.27D-07 MaxDP=5.48D-05 DE= 8.62D-10 OVMax= 0.00D+00 Cycle 69 Pass 1 IDiag 1: RMSU= 9.97D-08 CP: 1.00D+00 1.81D+00 2.26D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.98D+00 2.04D+00 E= -389.384494065164 Delta-E= 0.000000000666 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 69 NSaved= 20. NSaved=20 IEnMin=10 EnMin= -389.384494091056 IErMin=20 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 6.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-02-0.116D-01 0.792D-02 0.138D-01-0.225D-01-0.256D-01 Coeff-Com: 0.171D-01 0.900D-01-0.569D-01-0.139D+00 0.847D-01 0.435D+00 Coeff-Com: -0.665D+00 0.891D+00-0.940D+00 0.275D+00 0.345D+00-0.429D+00 Coeff-Com: -0.598D+00 0.172D+01 Coeff: 0.808D-02-0.116D-01 0.792D-02 0.138D-01-0.225D-01-0.256D-01 Coeff: 0.171D-01 0.900D-01-0.569D-01-0.139D+00 0.847D-01 0.435D+00 Coeff: -0.665D+00 0.891D+00-0.940D+00 0.275D+00 0.345D+00-0.429D+00 Coeff: -0.598D+00 0.172D+01 RMSDP=2.62D-07 MaxDP=2.62D-05 DE= 6.66D-10 OVMax= 0.00D+00 Cycle 70 Pass 1 IDiag 1: RMSU= 9.95D-08 CP: 1.00D+00 1.85D+00 2.42D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.19D+00 2.51D+00 1.66D+00 E= -389.384494065282 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 70 NSaved= 20. NSaved=20 IEnMin= 9 EnMin= -389.384494091056 IErMin=20 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02-0.532D-02 0.261D-01-0.253D-02-0.210D-01-0.307D-01 Coeff-Com: 0.608D-01 0.834D-02-0.542D-01-0.407D-01 0.160D+00 0.276D+00 Coeff-Com: 0.753D-02-0.383D+00-0.210D+00 0.277D+00 0.284D+00-0.611D+00 Coeff-Com: -0.477D+00 0.174D+01 Coeff: -0.395D-02-0.532D-02 0.261D-01-0.253D-02-0.210D-01-0.307D-01 Coeff: 0.608D-01 0.834D-02-0.542D-01-0.407D-01 0.160D+00 0.276D+00 Coeff: 0.753D-02-0.383D+00-0.210D+00 0.277D+00 0.284D+00-0.611D+00 Coeff: -0.477D+00 0.174D+01 RMSDP=1.61D-07 MaxDP=1.46D-05 DE=-1.18D-10 OVMax= 0.00D+00 Cycle 71 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.88D+00 2.50D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.31D+00 2.77D+00 2.10D+00 CP: 1.59D+00 E= -389.384494065078 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 71 NSaved= 20. NSaved=20 IEnMin= 8 EnMin= -389.384494091056 IErMin=20 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02-0.641D-02 0.293D-02 0.219D-01-0.255D-01-0.120D-01 Coeff-Com: 0.267D-01 0.288D-01-0.518D-01-0.126D+00 0.300D+00-0.501D+00 Coeff-Com: 0.505D+00-0.114D+00-0.229D+00 0.234D+00 0.210D+00-0.527D+00 Coeff-Com: -0.179D+00 0.144D+01 Coeff: -0.237D-02-0.641D-02 0.293D-02 0.219D-01-0.255D-01-0.120D-01 Coeff: 0.267D-01 0.288D-01-0.518D-01-0.126D+00 0.300D+00-0.501D+00 Coeff: 0.505D+00-0.114D+00-0.229D+00 0.234D+00 0.210D+00-0.527D+00 Coeff: -0.179D+00 0.144D+01 RMSDP=1.41D-07 MaxDP=1.27D-05 DE= 2.04D-10 OVMax= 0.00D+00 Cycle 72 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.88D+00 2.63D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.39D+00 2.89D+00 2.29D+00 CP: 1.65D+00 2.13D+00 E= -389.384494064256 Delta-E= 0.000000000822 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 72 NSaved= 20. NSaved=20 IEnMin= 7 EnMin= -389.384494091056 IErMin=19 ErrMin= 2.17D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-02-0.106D-02-0.146D-01 0.244D-01-0.113D-01-0.122D-01 Coeff-Com: 0.514D-02 0.381D-01-0.130D-01-0.211D+00 0.147D+00 0.191D-01 Coeff-Com: 0.733D-01-0.377D-01-0.867D-01 0.947D-01 0.204D+00-0.323D+00 Coeff-Com: -0.452D+00 0.155D+01 Coeff: 0.370D-02-0.106D-02-0.146D-01 0.244D-01-0.113D-01-0.122D-01 Coeff: 0.514D-02 0.381D-01-0.130D-01-0.211D+00 0.147D+00 0.191D-01 Coeff: 0.733D-01-0.377D-01-0.867D-01 0.947D-01 0.204D+00-0.323D+00 Coeff: -0.452D+00 0.155D+01 RMSDP=5.37D-08 MaxDP=3.18D-06 DE= 8.22D-10 OVMax= 0.00D+00 Cycle 73 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.86D+00 2.67D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.40D+00 2.85D+00 2.42D+00 CP: 1.88D+00 2.23D+00 1.14D+00 E= -389.384494064234 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 73 NSaved= 20. NSaved=20 IEnMin= 6 EnMin= -389.384494091056 IErMin=18 ErrMin= 2.17D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.147D-01 0.220D-01 0.169D-02-0.137D-01-0.911D-02 Coeff-Com: 0.222D-02 0.617D-01-0.511D-01 0.108D+00-0.163D+00 0.420D-01 Coeff-Com: 0.681D-01-0.655D-01-0.967D-01 0.172D+00 0.101D+00-0.461D+00 Coeff-Com: -0.310D+00 0.160D+01 Coeff: 0.237D-02-0.147D-01 0.220D-01 0.169D-02-0.137D-01-0.911D-02 Coeff: 0.222D-02 0.617D-01-0.511D-01 0.108D+00-0.163D+00 0.420D-01 Coeff: 0.681D-01-0.655D-01-0.967D-01 0.172D+00 0.101D+00-0.461D+00 Coeff: -0.310D+00 0.160D+01 RMSDP=4.68D-08 MaxDP=5.83D-06 DE= 2.18D-11 OVMax= 0.00D+00 Cycle 74 Pass 1 IDiag 1: RMSU= 8.11D-09 CP: 1.00D+00 1.87D+00 2.65D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 2.96D+00 2.42D+00 2.85D+00 2.50D+00 CP: 2.00D+00 2.27D+00 1.10D+00 2.06D+00 E= -389.384494064671 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 74 NSaved= 20. NSaved=20 IEnMin= 5 EnMin= -389.384494091056 IErMin=20 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-02-0.187D-01 0.711D-02 0.153D-01 0.238D-02-0.328D-01 Coeff-Com: -0.151D-01 0.166D+00-0.169D+00 0.772D-01-0.470D-01-0.344D-01 Coeff-Com: 0.895D-01 0.678D-02-0.252D+00 0.195D+00 0.599D+00-0.115D+01 Coeff-Com: -0.443D+00 0.200D+01 Coeff: 0.568D-02-0.187D-01 0.711D-02 0.153D-01 0.238D-02-0.328D-01 Coeff: -0.151D-01 0.166D+00-0.169D+00 0.772D-01-0.470D-01-0.344D-01 Coeff: 0.895D-01 0.678D-02-0.252D+00 0.195D+00 0.599D+00-0.115D+01 Coeff: -0.443D+00 0.200D+01 RMSDP=6.99D-08 MaxDP=9.81D-06 DE=-4.37D-10 OVMax= 0.00D+00 Cycle 75 Pass 1 IDiag 1: RMSU= 9.80D-09 CP: 1.00D+00 1.88D+00 2.62D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 2.87D+00 2.43D+00 2.85D+00 2.64D+00 CP: 1.97D+00 2.17D+00 6.89D-01 3.00D+00 2.67D+00 E= -389.384494065452 Delta-E= -0.000000000780 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 75 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -389.384494091056 IErMin=20 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-02-0.944D-02-0.386D-02 0.610D-02 0.190D-01-0.377D-01 Coeff-Com: -0.580D-01-0.194D-01 0.126D+00 0.130D-02-0.677D-01 0.208D-01 Coeff-Com: 0.846D-01-0.595D-01-0.130D+00 0.207D+00 0.258D+00-0.689D+00 Coeff-Com: -0.411D+00 0.176D+01 Coeff: 0.667D-02-0.944D-02-0.386D-02 0.610D-02 0.190D-01-0.377D-01 Coeff: -0.580D-01-0.194D-01 0.126D+00 0.130D-02-0.677D-01 0.208D-01 Coeff: 0.846D-01-0.595D-01-0.130D+00 0.207D+00 0.258D+00-0.689D+00 Coeff: -0.411D+00 0.176D+01 RMSDP=6.86D-08 MaxDP=8.86D-06 DE=-7.80D-10 OVMax= 0.00D+00 Cycle 76 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.87D+00 2.59D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 2.78D+00 2.42D+00 2.83D+00 2.76D+00 CP: 1.93D+00 2.04D+00 1.22D-01 3.00D+00 3.00D+00 CP: 2.83D+00 E= -389.384494066075 Delta-E= -0.000000000623 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 76 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -389.384494091056 IErMin=20 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 8.97D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-03-0.622D-03 0.515D-02-0.485D-02-0.494D-02-0.173D-01 Coeff-Com: -0.270D-01 0.527D-01 0.145D-01-0.277D-01-0.450D-02 0.338D-01 Coeff-Com: 0.157D-01-0.101D+00 0.385D-01 0.408D+00-0.220D+00-0.751D+00 Coeff-Com: 0.286D-01 0.156D+01 Coeff: -0.740D-03-0.622D-03 0.515D-02-0.485D-02-0.494D-02-0.173D-01 Coeff: -0.270D-01 0.527D-01 0.145D-01-0.277D-01-0.450D-02 0.338D-01 Coeff: 0.157D-01-0.101D+00 0.385D-01 0.408D+00-0.220D+00-0.751D+00 Coeff: 0.286D-01 0.156D+01 RMSDP=7.63D-08 MaxDP=1.08D-05 DE=-6.23D-10 OVMax= 0.00D+00 Cycle 77 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.87D+00 2.55D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 2.68D+00 2.43D+00 2.83D+00 2.88D+00 CP: 1.86D+00 1.75D+00 -5.85D-01 3.00D+00 3.00D+00 CP: 3.00D+00 2.24D+00 E= -389.384494066872 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 77 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -389.384494091056 IErMin=20 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 7.30D-13 BMatP= 8.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-02-0.325D-02-0.683D-02 0.300D-01-0.166D-01 0.545D-01 Coeff-Com: -0.919D-01 0.266D-01 0.343D-01-0.395D-01-0.455D-01 0.855D-01 Coeff-Com: 0.770D-01-0.256D+00-0.157D+00 0.570D+00 0.601D+00-0.161D+01 Coeff-Com: -0.672D+00 0.242D+01 Coeff: 0.330D-02-0.325D-02-0.683D-02 0.300D-01-0.166D-01 0.545D-01 Coeff: -0.919D-01 0.266D-01 0.343D-01-0.395D-01-0.455D-01 0.855D-01 Coeff: 0.770D-01-0.256D+00-0.157D+00 0.570D+00 0.601D+00-0.161D+01 Coeff: -0.672D+00 0.242D+01 RMSDP=1.07D-07 MaxDP=1.42D-05 DE=-7.97D-10 OVMax= 0.00D+00 Cycle 78 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.87D+00 2.48D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 2.55D+00 2.42D+00 2.81D+00 3.00D+00 CP: 1.77D+00 1.36D+00 -1.69D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.31D+00 E= -389.384494067905 Delta-E= -0.000000001033 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 78 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -389.384494091056 IErMin=20 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 5.54D-13 BMatP= 7.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-02-0.426D-02-0.486D-02-0.498D-02 0.631D-01-0.438D-01 Coeff-Com: -0.206D-02-0.150D-01-0.470D-03 0.325D-01-0.172D-01-0.899D-01 Coeff-Com: 0.121D+00 0.155D+00-0.557D+00 0.832D+00 0.199D+00-0.131D+01 Coeff-Com: -0.490D+00 0.213D+01 Coeff: 0.403D-02-0.426D-02-0.486D-02-0.498D-02 0.631D-01-0.438D-01 Coeff: -0.206D-02-0.150D-01-0.470D-03 0.325D-01-0.172D-01-0.899D-01 Coeff: 0.121D+00 0.155D+00-0.557D+00 0.832D+00 0.199D+00-0.131D+01 Coeff: -0.490D+00 0.213D+01 RMSDP=1.30D-07 MaxDP=1.68D-05 DE=-1.03D-09 OVMax= 0.00D+00 Cycle 79 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.86D+00 2.39D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 2.40D+00 2.41D+00 2.80D+00 3.00D+00 CP: 1.65D+00 8.83D-01 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -389.384494069108 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 79 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -389.384494091056 IErMin=20 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 5.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-02 0.883D-02 0.938D-02-0.209D-01-0.403D-01-0.202D-02 Coeff-Com: 0.543D-01 0.195D-01-0.276D-01-0.175D-01 0.329D-01 0.660D-02 Coeff-Com: -0.646D-01 0.108D+00-0.762D+00 0.105D+01 0.596D+00-0.956D+00 Coeff-Com: -0.131D+01 0.232D+01 Coeff: -0.790D-02 0.883D-02 0.938D-02-0.209D-01-0.403D-01-0.202D-02 Coeff: 0.543D-01 0.195D-01-0.276D-01-0.175D-01 0.329D-01 0.660D-02 Coeff: -0.646D-01 0.108D+00-0.762D+00 0.105D+01 0.596D+00-0.956D+00 Coeff: -0.131D+01 0.232D+01 RMSDP=1.21D-07 MaxDP=1.65D-05 DE=-1.20D-09 OVMax= 0.00D+00 Cycle 80 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.384494070252 Delta-E= -0.000000001144 Rises=F Damp=F DIIS: error= 9.57D-08 at cycle 80 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.384494091056 IErMin=20 ErrMin= 9.57D-08 ErrMax= 9.57D-08 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 4.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.68D-15 Inversion failed. Reducing to 19 matrices. Coeff-Com: -0.486D-03-0.288D-02 0.185D-01-0.134D-01 0.300D-01-0.375D-01 Coeff-Com: 0.321D-02 0.650D-02-0.556D-02 0.871D-02 0.520D-02-0.312D-01 Coeff-Com: 0.375D-01-0.185D+00-0.790D-01 0.729D+00-0.258D+00-0.168D+01 Coeff-Com: 0.246D+01 Coeff: -0.486D-03-0.288D-02 0.185D-01-0.134D-01 0.300D-01-0.375D-01 Coeff: 0.321D-02 0.650D-02-0.556D-02 0.871D-02 0.520D-02-0.312D-01 Coeff: 0.375D-01-0.185D+00-0.790D-01 0.729D+00-0.258D+00-0.168D+01 Coeff: 0.246D+01 RMSDP=1.33D-07 MaxDP=1.84D-05 DE=-1.14D-09 OVMax= 0.00D+00 Cycle 81 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 E= -389.384494071570 Delta-E= -0.000000001318 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 81 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.384494091056 IErMin=20 ErrMin= 6.98D-08 ErrMax= 6.98D-08 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 2.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.34D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.52D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.54D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.54D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.44D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.458D-03-0.659D-02 0.120D-01 0.525D-02-0.691D-02-0.905D-02 Coeff-Com: 0.692D-02 0.150D-02-0.678D-02-0.102D+00-0.708D-02 0.514D+00 Coeff-Com: -0.689D+00-0.374D+00 0.166D+01 Coeff: 0.458D-03-0.659D-02 0.120D-01 0.525D-02-0.691D-02-0.905D-02 Coeff: 0.692D-02 0.150D-02-0.678D-02-0.102D+00-0.708D-02 0.514D+00 Coeff: -0.689D+00-0.374D+00 0.166D+01 RMSDP=1.03D-07 MaxDP=1.44D-05 DE=-1.32D-09 OVMax= 0.00D+00 Cycle 82 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.76D+00 E= -389.384494072621 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 82 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 4.90D-08 ErrMax= 4.90D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.62D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.385D-02-0.472D-02-0.352D-02 0.597D-02-0.937D-02 0.103D-01 Coeff-Com: -0.659D-03-0.545D-02 0.600D-02-0.202D+00 0.261D+00 0.631D+00 Coeff-Com: -0.129D+01-0.136D+00 0.174D+01 Coeff: 0.385D-02-0.472D-02-0.352D-02 0.597D-02-0.937D-02 0.103D-01 Coeff: -0.659D-03-0.545D-02 0.600D-02-0.202D+00 0.261D+00 0.631D+00 Coeff: -0.129D+01-0.136D+00 0.174D+01 RMSDP=9.11D-08 MaxDP=1.30D-05 DE=-1.05D-09 OVMax= 0.00D+00 Cycle 83 Pass 1 IDiag 1: RMSU= 7.41D-09 CP: 1.00D+00 2.44D+00 1.53D+00 E= -389.384494073588 Delta-E= -0.000000000967 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 83 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 3.30D-08 ErrMax= 3.30D-08 EMaxC= 1.00D-01 BMatC= 6.39D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.14D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.198D-03 0.178D-02-0.223D-02-0.427D-02 0.430D-02 0.201D-02 Coeff-Com: -0.249D-02 0.524D-03 0.440D+00-0.854D+00 0.407D-01 0.124D+01 Coeff-Com: -0.968D+00-0.100D+01 0.211D+01 Coeff: 0.198D-03 0.178D-02-0.223D-02-0.427D-02 0.430D-02 0.201D-02 Coeff: -0.249D-02 0.524D-03 0.440D+00-0.854D+00 0.407D-01 0.124D+01 Coeff: -0.968D+00-0.100D+01 0.211D+01 RMSDP=4.83D-08 MaxDP=6.77D-06 DE=-9.67D-10 OVMax= 0.00D+00 Cycle 84 Pass 1 IDiag 1: RMSU= 4.03D-09 CP: 1.00D+00 2.80D+00 1.66D+00 2.22D+00 E= -389.384494074142 Delta-E= -0.000000000554 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 84 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 3.75D-14 BMatP= 6.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.99D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.816D-03 0.272D-03 0.606D-03-0.541D-04-0.316D-02 0.154D-02 Coeff-Com: 0.732D-03 0.105D-02 0.115D+00-0.331D+00 0.285D+00 0.176D+00 Coeff-Com: -0.496D+00-0.279D+00 0.153D+01 Coeff: -0.816D-03 0.272D-03 0.606D-03-0.541D-04-0.316D-02 0.154D-02 Coeff: 0.732D-03 0.105D-02 0.115D+00-0.331D+00 0.285D+00 0.176D+00 Coeff: -0.496D+00-0.279D+00 0.153D+01 RMSDP=2.41D-08 MaxDP=3.31D-06 DE=-5.54D-10 OVMax= 0.00D+00 Cycle 85 Pass 1 IDiag 1: RMSU= 2.77D-09 CP: 1.00D+00 2.97D+00 1.82D+00 2.73D+00 1.98D+00 E= -389.384494074448 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 85 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 2.57D-08 ErrMax= 2.57D-08 EMaxC= 1.00D-01 BMatC= 2.70D-14 BMatP= 3.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.63D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.458D-04-0.111D-03-0.688D-03 0.540D-03-0.152D-02 0.277D-02 Coeff-Com: -0.320D-03-0.789D-03-0.626D-01 0.548D-01 0.158D+00-0.112D+00 Coeff-Com: -0.417D+00 0.212D+00 0.117D+01 Coeff: 0.458D-04-0.111D-03-0.688D-03 0.540D-03-0.152D-02 0.277D-02 Coeff: -0.320D-03-0.789D-03-0.626D-01 0.548D-01 0.158D+00-0.112D+00 Coeff: -0.417D+00 0.212D+00 0.117D+01 RMSDP=1.36D-08 MaxDP=1.86D-06 DE=-3.06D-10 OVMax= 0.00D+00 Cycle 86 Pass 1 IDiag 1: RMSU= 8.98D-09 CP: 1.00D+00 3.00D+00 1.67D+00 3.00D+00 2.53D+00 CP: 1.38D+00 E= -389.384494074608 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 86 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 2.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.63D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.104D-03-0.895D-03 0.197D-02-0.712D-03 0.904D-03-0.193D-02 Coeff-Com: 0.839D-03-0.280D-04-0.408D-01-0.671D-01 0.244D+00 0.223D+00 Coeff-Com: -0.100D+01-0.386D+00 0.203D+01 Coeff: 0.104D-03-0.895D-03 0.197D-02-0.712D-03 0.904D-03-0.193D-02 Coeff: 0.839D-03-0.280D-04-0.408D-01-0.671D-01 0.244D+00 0.223D+00 Coeff: -0.100D+01-0.386D+00 0.203D+01 RMSDP=1.72D-08 MaxDP=2.37D-06 DE=-1.59D-10 OVMax= 0.00D+00 Cycle 87 Pass 1 IDiag 1: RMSU= 2.41D-09 CP: 1.00D+00 3.00D+00 1.66D+00 3.00D+00 3.00D+00 CP: 2.42D+00 2.84D+00 E= -389.384494074824 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 87 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 2.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.39D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.181D-03-0.145D-02 0.130D-02 0.401D-02-0.414D-02 0.399D-04 Coeff-Com: 0.615D-03-0.636D-03-0.880D-01-0.285D-01 0.465D+00-0.195D+00 Coeff-Com: -0.865D+00-0.165D+00 0.188D+01 Coeff: 0.181D-03-0.145D-02 0.130D-02 0.401D-02-0.414D-02 0.399D-04 Coeff: 0.615D-03-0.636D-03-0.880D-01-0.285D-01 0.465D+00-0.195D+00 Coeff: -0.865D+00-0.165D+00 0.188D+01 RMSDP=2.48D-08 MaxDP=3.59D-06 DE=-2.17D-10 OVMax= 0.00D+00 Cycle 88 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 3.00D+00 1.72D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.50D+00 E= -389.384494075116 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 88 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 9.65D-15 BMatP= 1.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.21D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.408D-03-0.459D-03-0.290D-03 0.183D-02 0.178D-03-0.144D-02 Coeff-Com: -0.571D-03 0.706D-03 0.547D-02-0.167D+00 0.397D+00 0.186D+00 Coeff-Com: -0.618D+00-0.591D+00 0.179D+01 Coeff: 0.408D-03-0.459D-03-0.290D-03 0.183D-02 0.178D-03-0.144D-02 Coeff: -0.571D-03 0.706D-03 0.547D-02-0.167D+00 0.397D+00 0.186D+00 Coeff: -0.618D+00-0.591D+00 0.179D+01 RMSDP=1.97D-08 MaxDP=2.88D-06 DE=-2.91D-10 OVMax= 0.00D+00 Cycle 89 Pass 1 IDiag 1: RMSU= 2.04D-09 CP: 1.00D+00 3.00D+00 1.75D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.85D+00 E= -389.384494075337 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 89 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 6.61D-15 BMatP= 9.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.63D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.256D-03 0.479D-03-0.811D-03 0.264D-02-0.318D-02 0.138D-02 Coeff-Com: -0.711D-03 0.267D-03-0.500D-01 0.107D-01 0.721D-01 0.255D+00 Coeff-Com: -0.435D+00-0.705D+00 0.185D+01 Coeff: -0.256D-03 0.479D-03-0.811D-03 0.264D-02-0.318D-02 0.138D-02 Coeff: -0.711D-03 0.267D-03-0.500D-01 0.107D-01 0.721D-01 0.255D+00 Coeff: -0.435D+00-0.705D+00 0.185D+01 RMSDP=1.76D-08 MaxDP=2.54D-06 DE=-2.22D-10 OVMax= 0.00D+00 Cycle 90 Pass 1 IDiag 1: RMSU= 1.41D-09 CP: 1.00D+00 3.00D+00 1.84D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.60D+00 2.27D+00 E= -389.384494075548 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 9.07D-09 at cycle 90 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 9.07D-09 ErrMax= 9.07D-09 EMaxC= 1.00D-01 BMatC= 4.83D-15 BMatP= 6.61D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.24D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.149D-03 0.517D-03-0.121D-02 0.229D-02-0.123D-02-0.104D-04 Coeff-Com: -0.675D-03 0.547D-03-0.256D-01-0.153D+00 0.247D+00 0.317D+00 Coeff-Com: -0.106D+01 0.340D+00 0.133D+01 Coeff: -0.149D-03 0.517D-03-0.121D-02 0.229D-02-0.123D-02-0.104D-04 Coeff: -0.675D-03 0.547D-03-0.256D-01-0.153D+00 0.247D+00 0.317D+00 Coeff: -0.106D+01 0.340D+00 0.133D+01 RMSDP=1.05D-08 MaxDP=1.54D-06 DE=-2.11D-10 OVMax= 0.00D+00 Cycle 91 Pass 1 IDiag 1: RMSU= 1.30D-09 CP: 1.00D+00 3.00D+00 1.84D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.27D+00 E= -389.384494075677 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 8.01D-09 at cycle 91 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.384494091056 IErMin=16 ErrMin= 8.01D-09 ErrMax= 8.01D-09 EMaxC= 1.00D-01 BMatC= 3.56D-15 BMatP= 4.83D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.20D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.152D-03 0.344D-03-0.307D-03 0.775D-03-0.453D-04-0.519D-03 Coeff-Com: -0.155D-03 0.358D-04-0.335D-01-0.232D+00 0.427D+00 0.397D+00 Coeff-Com: -0.870D+00-0.727D+00 0.204D+01 Coeff: -0.152D-03 0.344D-03-0.307D-03 0.775D-03-0.453D-04-0.519D-03 Coeff: -0.155D-03 0.358D-04-0.335D-01-0.232D+00 0.427D+00 0.397D+00 Coeff: -0.870D+00-0.727D+00 0.204D+01 RMSDP=6.04D-09 MaxDP=8.42D-07 DE=-1.28D-10 OVMax= 0.00D+00 SCF Done: E(UHF) = -389.384494076 A.U. after 91 cycles Convg = 0.6038D-08 -V/T = 0.9460 S**2 = 1.1089 KE=-7.206595957489D+03 PE= 7.373637345154D-08 EE= 3.474709763365D+03 Annihilation of the first spin contaminant: S**2 before annihilation 1.1089, after 0.8674 Leave Link 502 at Sun May 25 09:53:40 2008, MaxMem= 524288000 cpu: 118.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 242 NBasis= 242 NAE= 132 NBE= 131 NFC= 0 NFV= 0 NROrb= 242 NOA= 132 NOB= 131 NVA= 110 NVB= 111 Leave Link 801 at Sun May 25 09:53:41 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) UHF 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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: 29061 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 2 was old state 8 New state 3 was old state 8 New state 4 was old state 26 New state 5 was old state 2 New state 6 was old state 9 New state 7 was old state 27 New state 8 was old state 32 New state 9 was old state 27 New state 10 was old state 131 New state 11 was old state 18 New state 12 was old state 57 New state 13 was old state 250 New state 14 was old state 16 New state 15 was old state 8 New state 16 was old state 6 New state 17 was old state 6 New state 18 was old state 65 New state 19 was old state 4 New state 20 was old state 36 New state 21 was old state 3 New state 22 was old state 4 New state 23 was old state 14 New state 24 was old state 43 New state 25 was old state 5 New state 26 was old state 19 New state 27 was old state 5 New state 28 was old state 49 New state 29 was old state 7 New state 30 was old state 10 New state 31 was old state 80 New state 32 was old state 357 New state 33 was old state 48 New state 34 was old state 59 New state 35 was old state 80 New state 36 was old state 80 New state 37 was old state 52 New state 38 was old state 39 New state 40 was old state 154 New state 41 was old state 343 New state 42 was old state 13 New state 43 was old state 154 New state 44 was old state 52 New state 45 was old state 31 New state 46 was old state 11 New state 47 was old state 75 New state 48 was old state 355 New state 49 was old state 35 New state 50 was old state 24 New state 51 was old state 75 New state 52 was old state 53 New state 53 was old state 343 New state 54 was old state 109 New state 55 was old state 17 New state 56 was old state 34 New state 57 was old state 17 New state 58 was old state 15 New state 59 was old state 101 New state 60 was old state 15 New state 61 was old state 20 New state 62 was old state 116 New state 63 was old state 131 New state 64 was old state 132 New state 65 was old state 70 New state 66 was old state 70 New state 67 was old state 58 New state 68 was old state 76 New state 69 was old state 76 New state 70 was old state 79 New state 71 was old state 100 New state 72 was old state 23 New state 73 was old state 30 New state 74 was old state 66 New state 75 was old state 66 New state 76 was old state 199 New state 77 was old state 22 New state 78 was old state 89 New state 79 was old state 42 New state 80 was old state 21 New state 81 was old state 28 New state 82 was old state 21 New state 83 was old state 82 New state 84 was old state 79 New state 85 was old state 84 New state 86 was old state 29 New state 87 was old state 111 New state 88 was old state 41 New state 89 was old state 33 New state 90 was old state 130 New state 91 was old state 38 New state 92 was old state 38 New state 93 was old state 86 New state 94 was old state 25 New state 95 was old state 130 New state 96 was old state 44 New state 97 was old state 349 New state 98 was old state 67 New state 99 was old state 44 New state 100 was old state 40 Excitation Energies [eV] at current iteration: Root 1 : 0.867517526703566 Root 2 : 1.213466335515864 Root 3 : 1.414099102192510 Root 4 : 2.078945101733353 Root 5 : 2.122270643695817 Root 6 : 2.324315114392614 Root 7 : 2.580553665215000 Root 8 : 2.693103986334237 Root 9 : 2.741403778157148 Root 10 : 2.823578044270929 Root 11 : 2.913259443895340 Root 12 : 2.958108472034432 Root 13 : 3.117750832260155 Root 14 : 3.223489042281475 Root 15 : 3.293391739978059 Root 16 : 3.345315488405073 Root 17 : 3.369034149397709 Root 18 : 3.437040550540535 Root 19 : 3.460308192339833 Root 20 : 3.561200843021806 Root 21 : 3.604152319986634 Root 22 : 3.628543534330710 Root 23 : 3.646578141545056 Root 24 : 3.895135699076854 Root 25 : 3.922153135484225 Root 26 : 3.945006735453721 Root 27 : 3.947283082184968 Root 28 : 3.967031476395843 Root 29 : 4.003821367042554 Root 30 : 4.023216792459595 Root 31 : 4.065602098104421 Root 32 : 4.119412989412880 Root 33 : 4.172823392541904 Root 34 : 4.199554332316085 Root 35 : 4.285317519237909 Root 36 : 4.311830713836553 Root 37 : 4.359824259023276 Root 38 : 4.415347141725232 Root 39 : 4.445523147664701 Root 40 : 4.480650614206675 Root 41 : 4.526641491777264 Root 42 : 4.551090972842699 Root 43 : 4.556644277033894 Root 44 : 4.598445784991073 Root 45 : 4.618155355256286 Root 46 : 4.636969355947770 Root 47 : 4.670279023865622 Root 48 : 4.675731380361497 Root 49 : 4.697924409603176 Root 50 : 4.717825574913939 Root 51 : 4.773532684647256 Root 52 : 4.796962559117653 Root 53 : 4.797919736239547 Root 54 : 4.815227717287264 Root 55 : 4.878033442344584 Root 56 : 4.901098094736811 Root 57 : 4.918665171476835 Root 58 : 4.958805408476227 Root 59 : 4.979912647235004 Root 60 : 5.001950676395409 Root 61 : 5.023066491403576 Root 62 : 5.026694393318567 Root 63 : 5.047837578060413 Root 64 : 5.091707326276543 Root 65 : 5.109531593585639 Root 66 : 5.116396337422409 Root 67 : 5.137012482483637 Root 68 : 5.150437723826632 Root 69 : 5.168563228652839 Root 70 : 5.187325208810690 Root 71 : 5.243479075834207 Root 72 : 5.283094096862533 Root 73 : 5.313811600550914 Root 74 : 5.317263008529617 Root 75 : 5.318956436439151 Root 76 : 5.339056452352470 Root 77 : 5.350752777169902 Root 78 : 5.362076671727569 Root 79 : 5.388478008176468 Root 80 : 5.420834260216483 Root 81 : 5.426807618092982 Root 82 : 5.429534246558855 Root 83 : 5.492092519334270 Root 84 : 5.507089567862194 Root 85 : 5.545336632747804 Root 86 : 5.552165266378878 Root 87 : 5.603179834355031 Root 88 : 5.625579428521274 Root 89 : 5.631646096838646 Root 90 : 5.650367297186719 Root 91 : 5.674839719421986 Root 92 : 5.676352243243828 Root 93 : 5.689129137461586 Root 94 : 5.693847425892702 Root 95 : 5.707980899698403 Root 96 : 5.723523189465340 Root 97 : 5.737061164512394 Root 98 : 5.752666852022506 Root 99 : 5.756315566686662 Root 100 : 5.767351757523803 Root 101 : 5.789622898159122 Root 102 : 5.806494473830254 Root 103 : 5.815921880489452 Root 104 : 5.838821898541455 Root 105 : 5.865632791230836 Root 106 : 5.911873632149266 Root 107 : 5.932928946235844 Root 108 : 5.949818995891289 Root 109 : 5.950292001940659 Root 110 : 5.957939241668615 Root 111 : 5.987339836836711 Root 112 : 5.989009009312590 Root 113 : 5.994713612147158 Root 114 : 6.011596999684177 Root 115 : 6.027648806182829 Root 116 : 6.033474422546687 Root 117 : 6.049982642936872 Root 118 : 6.075155627078002 Root 119 : 6.091248891994439 Root 120 : 6.096001324766284 Root 121 : 6.130156719502560 Root 122 : 6.161307251342358 Root 123 : 6.171079778119409 Root 124 : 6.174407436122258 Root 125 : 6.179139905214720 Root 126 : 6.194530963320286 Root 127 : 6.197944972948153 Root 128 : 6.208631358277350 Root 129 : 6.218469956824012 Root 130 : 6.220721305076183 Root 131 : 6.235722321220639 Root 132 : 6.242679733784870 Root 133 : 6.256491890593905 Root 134 : 6.271012345861521 Root 135 : 6.273016411493779 Root 136 : 6.282837839612424 Root 137 : 6.300452516523642 Root 138 : 6.304570768176901 Root 139 : 6.309334834739573 Root 140 : 6.319228897433148 Root 141 : 6.327807138073314 Root 142 : 6.350632081454924 Root 143 : 6.354940653206349 Root 144 : 6.364727319329202 Root 145 : 6.376250745168353 Root 146 : 6.384290400462010 Root 147 : 6.400572394164765 Root 148 : 6.402687668907982 Root 149 : 6.417307550823252 Root 150 : 6.419935156430239 Root 151 : 6.434300039891395 Root 152 : 6.451649970596076 Root 153 : 6.466459416841251 Root 154 : 6.474415836089796 Root 155 : 6.485725188992194 Root 156 : 6.493752248848905 Root 157 : 6.494430355557898 Root 158 : 6.508162770251098 Root 159 : 6.510634660159734 Root 160 : 6.533570316562142 Root 161 : 6.540055053612490 Root 162 : 6.564686222284583 Root 163 : 6.571134026489290 Root 164 : 6.574795660420025 Root 165 : 6.588213645734089 Root 166 : 6.596286155062052 Root 167 : 6.606491125901471 Root 168 : 6.611877684415387 Root 169 : 6.620519313377398 Root 170 : 6.630420021937725 Root 171 : 6.655981638456033 Root 172 : 6.674669178514910 Root 173 : 6.681218801284343 Root 174 : 6.694448161109949 Root 175 : 6.704498706250121 Root 176 : 6.710083286243727 Root 177 : 6.725288533591605 Root 178 : 6.740035999172441 Root 179 : 6.748596309214094 Root 180 : 6.757008839591052 Root 181 : 6.783426957824553 Root 182 : 6.785545848732551 Root 183 : 6.799760782864706 Root 184 : 6.815694090454546 Root 185 : 6.821048694395422 Root 186 : 6.833331224818484 Root 187 : 6.841570793222628 Root 188 : 6.856676475274389 Root 189 : 6.869698062384519 Root 190 : 6.879425141407903 Root 191 : 6.881602637325307 Root 192 : 6.889743914546233 Root 193 : 6.899783620656316 Root 194 : 6.935438416283882 Root 195 : 6.941882632712968 Root 196 : 6.952068509794010 Root 197 : 6.969754538050255 Root 198 : 6.973710353218670 Root 199 : 6.982335062839862 Root 200 : 6.985680529983936 Root 201 : 6.986910090332335 Root 202 : 7.000397020951119 Root 203 : 7.000467928458146 Root 204 : 7.001709503987529 Root 205 : 7.010039817511129 Root 206 : 7.018045178974099 Root 207 : 7.032786462094686 Root 208 : 7.037442309684232 Root 209 : 7.042540735713611 Root 210 : 7.061142614500220 Root 211 : 7.072941496377510 Root 212 : 7.084284778003411 Root 213 : 7.090498682271265 Root 214 : 7.099554789728832 Root 215 : 7.112407105969738 Root 216 : 7.118158792251617 Root 217 : 7.129261263249709 Root 218 : 7.135784350975250 Root 219 : 7.143210588862244 Root 220 : 7.146796386096592 Root 221 : 7.147472993004776 Root 222 : 7.167266807119534 Root 223 : 7.170858368331317 Root 224 : 7.178291017787195 Root 225 : 7.192170109199641 Root 226 : 7.202690980781767 Root 227 : 7.207812121735154 Root 228 : 7.216885119339607 Root 229 : 7.226838271112065 Root 230 : 7.234840957992944 Root 231 : 7.251072219995701 Root 232 : 7.256164850199142 Root 233 : 7.263206285924348 Root 234 : 7.275364379954336 Root 235 : 7.285856914606917 Root 236 : 7.337609969089511 Root 237 : 7.349141003594815 Root 238 : 7.359953321515735 Root 239 : 7.377967790634068 Root 240 : 7.390770855839643 Root 241 : 7.394142106588564 Root 242 : 7.401657377921895 Root 243 : 7.405633307489595 Root 244 : 7.414111042333229 Root 245 : 7.454151617541275 Root 246 : 7.465637087147939 Root 247 : 7.472119485631461 Root 248 : 7.484125116705277 Root 249 : 7.507237645115521 Root 250 : 7.524848096440647 Root 251 : 7.527421467953046 Root 252 : 7.564512768962528 Root 253 : 7.568148531828503 Root 254 : 7.585146406105109 Root 255 : 7.590674754247581 Root 256 : 7.601847400140008 Root 257 : 7.609830249282573 Root 258 : 7.619103402228264 Root 259 : 7.621276044152206 Root 260 : 7.626629914377682 Root 261 : 7.629985786897405 Root 262 : 7.633724727972234 Root 263 : 7.647352506291490 Root 264 : 7.650421489052637 Root 265 : 7.650995563524430 Root 266 : 7.652580223388008 Root 267 : 7.669879205552806 Root 268 : 7.673288370907580 Root 269 : 7.678951476984879 Root 270 : 7.684749255117525 Root 271 : 7.692718840280774 Root 272 : 7.693787993842519 Root 273 : 7.696701605526231 Root 274 : 7.706182472046111 Root 275 : 7.721830248561915 Root 276 : 7.728990835611215 Root 277 : 7.734992857566809 Root 278 : 7.750590026482561 Root 279 : 7.761327170941102 Root 280 : 7.766634829283658 Root 281 : 7.774889099654581 Root 282 : 7.785843133412979 Root 283 : 7.814172702816482 Root 284 : 7.848880430390250 Root 285 : 7.889794381299272 Root 286 : 7.911045794823655 Root 287 : 7.917018631460655 Root 288 : 7.917851839686168 Root 289 : 7.926489311765267 Root 290 : 7.927447381651489 Root 291 : 7.935022843042256 Root 292 : 7.950669403884492 Root 293 : 7.951676283130127 Root 294 : 7.961369132304551 Root 295 : 7.982537473987744 Root 296 : 7.984909480787217 Root 297 : 7.988044643356310 Root 298 : 8.005943325490607 Root 299 : 8.016333156106082 Root 300 : 8.022515336842273 Root 301 : 8.026591588115819 Root 302 : 8.043789744341284 Root 303 : 8.059935012708525 Root 304 : 8.072357588130258 Root 305 : 8.082983798237107 Root 306 : 8.093337882697602 Root 307 : 8.103651330960560 Root 308 : 8.107281319011978 Root 309 : 8.124193361580367 Root 310 : 8.128299889345197 Root 311 : 8.132211490073178 Root 312 : 8.142268297954677 Root 313 : 8.148151416440461 Root 314 : 8.152234218978123 Root 315 : 8.176359511294821 Root 316 : 8.187432328012124 Root 317 : 8.193828529659658 Root 318 : 8.199454811227785 Root 319 : 8.199711533849621 Root 320 : 8.208222793373837 Root 321 : 8.211762367749735 Root 322 : 8.247262651498113 Root 323 : 8.252345413400191 Root 324 : 8.264485726970927 Root 325 : 8.272476698946800 Root 326 : 8.297336040012381 Root 327 : 8.314389971159846 Root 328 : 8.316539617309919 Root 329 : 8.331008811332897 Root 330 : 8.333862221857077 Root 331 : 8.334954408875477 Root 332 : 8.344466226871331 Root 333 : 8.352794171915193 Root 334 : 8.365275446619622 Root 335 : 8.370678257138209 Root 336 : 8.373601794983079 Root 337 : 8.379300448692023 Root 338 : 8.379350286296365 Root 339 : 8.379802615541349 Root 340 : 8.418013756001322 Root 341 : 8.426451855429971 Root 342 : 8.432221954278326 Root 343 : 8.443753894965315 Root 344 : 8.450903806281545 Root 345 : 8.451116768428673 Root 346 : 8.454257234082322 Root 347 : 8.456758894616604 Root 348 : 8.478933160749689 Root 349 : 8.486093457461761 Root 350 : 8.527792028623836 Root 351 : 8.540390686078343 Root 352 : 8.541353854803891 Root 353 : 8.542630098809211 Root 354 : 8.544576239248629 Root 355 : 8.565027769268324 Root 356 : 8.573258603789528 Root 357 : 8.589155479316974 Root 358 : 8.603626626143980 Root 359 : 8.611049480085569 Root 360 : 8.618079373197263 Root 361 : 8.631705920596833 Root 362 : 8.631939637619569 Root 363 : 8.639797240750456 Root 364 : 8.642776037174919 Root 365 : 8.645153652072118 Root 366 : 8.671630216494586 Root 367 : 8.704254078535714 Root 368 : 8.734917954435124 Root 369 : 8.747045547944881 Root 370 : 8.751132943560455 Root 371 : 8.767591859634106 Root 372 : 8.809965204532739 Root 373 : 8.813785735575431 Root 374 : 8.822580104684336 Root 375 : 8.833142654601177 Root 376 : 8.842465992291189 Root 377 : 8.875324059205170 Root 378 : 8.882839239067264 Root 379 : 8.895698929478877 Root 380 : 8.906738038931104 Root 381 : 8.949434731477950 Root 382 : 8.958049625116926 Root 383 : 8.986862646421807 Root 384 : 9.002960212850960 Root 385 : 9.005424724158694 Root 386 : 9.008000490533044 Root 387 : 9.021006989794833 Root 388 : 9.041230324127874 Root 389 : 9.084914090216978 Root 390 : 9.086586374173041 Root 391 : 9.095192986501917 Root 392 : 9.127528548538541 Root 393 : 9.136056595849716 Root 394 : 9.176322027373121 Root 395 : 9.252551951967572 Root 396 : 9.327186921634487 Root 397 : 9.385373806627433 Root 398 : 9.453385686154625 Root 399 : 9.483118220219620 Root 400 : 9.503456424632192 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 0.190688846200909 New state 2 was old state 3 Root 2 not converged, maximum delta is 0.178843501294747 New state 3 was old state 4 Root 3 not converged, maximum delta is 0.278969057828398 New state 4 was old state 2 Root 4 not converged, maximum delta is 0.074013687994948 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.188466328538908 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.140326467219328 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.335158191166071 New state 8 was old state 17 Root 8 not converged, maximum delta is 0.356953357215245 New state 9 was old state 7 Root 9 not converged, maximum delta is 0.376171651854615 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.315260652970674 New state 11 was old state 9 Root 11 not converged, maximum delta is 0.310962777732488 New state 12 was old state 10 Root 12 not converged, maximum delta is 0.117178038727278 New state 13 was old state 11 Root 13 not converged, maximum delta is 0.312648838286724 New state 14 was old state 12 Root 14 not converged, maximum delta is 0.300391496008970 New state 15 was old state 13 Root 15 not converged, maximum delta is 0.065112496656269 New state 16 was old state 17 Root 16 not converged, maximum delta is 0.357558392820588 New state 17 was old state 15 Root 17 not converged, maximum delta is 0.361998080273461 New state 18 was old state 15 Root 18 not converged, maximum delta is 0.289213986466189 New state 19 was old state 14 Root 19 not converged, maximum delta is 0.195001549908934 New state 20 was old state 18 Root 20 not converged, maximum delta is 0.316234777848710 New state 21 was old state 18 Root 21 not converged, maximum delta is 0.169067398928400 New state 22 was old state 16 Root 22 not converged, maximum delta is 0.235338029519244 New state 23 was old state 16 Root 23 not converged, maximum delta is 0.225948488300005 New state 24 was old state 32 Root 24 not converged, maximum delta is 0.208378095311272 New state 25 was old state 20 Root 25 not converged, maximum delta is 0.270678230421655 New state 26 was old state 25 Root 26 not converged, maximum delta is 0.453036458554774 New state 27 was old state 23 Root 27 not converged, maximum delta is 0.247265928326475 New state 28 was old state 21 Root 28 not converged, maximum delta is 0.332889757280434 New state 29 was old state 21 Root 29 not converged, maximum delta is 0.543035902539707 New state 30 was old state 21 Root 30 not converged, maximum delta is 0.509066392373583 New state 31 was old state 22 Root 31 not converged, maximum delta is 0.345751995995700 New state 32 was old state 41 Root 32 not converged, maximum delta is 0.254450471615854 New state 33 was old state 22 Root 33 not converged, maximum delta is 0.289589339972966 Root 34 not converged, maximum delta is 0.228054681936705 New state 35 was old state 97 Root 35 not converged, maximum delta is 0.369688844908835 New state 36 was old state 31 Root 36 not converged, maximum delta is 0.200298124479581 New state 37 was old state 48 Root 37 not converged, maximum delta is 0.208703728602779 New state 38 was old state 27 Root 38 not converged, maximum delta is 0.532035639105226 New state 39 was old state 74 Root 39 not converged, maximum delta is 0.544475537956564 New state 40 was old state 35 Root 40 not converged, maximum delta is 0.309245552445515 New state 41 was old state 25 Root 41 not converged, maximum delta is 0.289028693827776 New state 42 was old state 27 Root 42 not converged, maximum delta is 0.307218295064271 New state 43 was old state 53 Root 43 not converged, maximum delta is 0.247509347733460 New state 44 was old state 29 Root 44 not converged, maximum delta is 0.188924036361570 New state 45 was old state 30 Root 45 not converged, maximum delta is 0.292785668851511 New state 46 was old state 30 Root 46 not converged, maximum delta is 0.153046785749976 New state 47 was old state 97 Root 47 not converged, maximum delta is 0.389836595631036 New state 48 was old state 44 Root 48 not converged, maximum delta is 0.310510231547876 New state 49 was old state 44 Root 49 not converged, maximum delta is 0.298199933004036 New state 50 was old state 39 Root 50 not converged, maximum delta is 0.646314643491624 New state 51 was old state 33 Root 51 not converged, maximum delta is 0.228571531165180 New state 52 was old state 47 Root 52 not converged, maximum delta is 0.417624739753626 New state 53 was old state 37 Root 53 not converged, maximum delta is 0.202330413431307 New state 54 was old state 45 Root 54 not converged, maximum delta is 0.195292439095054 New state 55 was old state 32 Root 55 not converged, maximum delta is 0.299965370996609 New state 56 was old state 39 Root 56 not converged, maximum delta is 0.301650963875150 Root 57 not converged, maximum delta is 0.338685877023690 New state 58 was old state 49 Root 58 not converged, maximum delta is 0.279607110334129 New state 59 was old state 42 Root 59 not converged, maximum delta is 0.148916983166869 New state 60 was old state 54 Root 60 not converged, maximum delta is 0.204368034953097 New state 61 was old state 63 Root 61 not converged, maximum delta is 0.173316229246667 New state 62 was old state 46 Root 62 not converged, maximum delta is 0.238774284052040 New state 63 was old state 46 Root 63 not converged, maximum delta is 0.231214767556383 New state 64 was old state 52 Root 64 not converged, maximum delta is 0.106188183524868 New state 65 was old state 47 Root 65 not converged, maximum delta is 0.219046369165476 New state 66 was old state 50 Root 66 not converged, maximum delta is 0.197027508475251 New state 67 was old state 50 Root 67 not converged, maximum delta is 0.284463190689979 New state 68 was old state 57 Root 68 not converged, maximum delta is 0.166394663903425 New state 69 was old state 55 Root 69 not converged, maximum delta is 0.315810681843844 New state 70 was old state 56 Root 70 not converged, maximum delta is 0.269811948995511 New state 71 was old state 58 Root 71 not converged, maximum delta is 0.334841292594185 New state 72 was old state 64 Root 72 not converged, maximum delta is 0.208897014643011 New state 73 was old state 66 Root 73 not converged, maximum delta is 0.356566107471995 New state 74 was old state 60 Root 74 not converged, maximum delta is 0.301198376810900 New state 75 was old state 60 Root 75 not converged, maximum delta is 0.312795278126914 New state 76 was old state 65 Root 76 not converged, maximum delta is 0.177246069585320 New state 77 was old state 61 Root 77 not converged, maximum delta is 0.122133105109023 New state 78 was old state 67 Root 78 not converged, maximum delta is 0.267310109694366 New state 79 was old state 71 Root 79 not converged, maximum delta is 0.257834252702862 New state 80 was old state 70 Root 80 not converged, maximum delta is 0.434217804949427 New state 81 was old state 68 Root 81 not converged, maximum delta is 0.199975258407789 New state 82 was old state 66 Root 82 not converged, maximum delta is 0.356399094114730 New state 83 was old state 69 Root 83 not converged, maximum delta is 0.129335103471275 New state 84 was old state 78 Root 84 not converged, maximum delta is 0.353365855438716 New state 85 was old state 72 Root 85 not converged, maximum delta is 0.322403298006879 New state 86 was old state 74 Root 86 not converged, maximum delta is 0.320020277757808 New state 87 was old state 75 Root 87 not converged, maximum delta is 0.373219363892720 New state 88 was old state 73 Root 88 not converged, maximum delta is 0.241713907158817 New state 89 was old state 75 Root 89 not converged, maximum delta is 0.316841901842729 New state 90 was old state 77 Root 90 not converged, maximum delta is 0.240917605665454 New state 91 was old state 77 Root 91 not converged, maximum delta is 0.310730421517944 New state 92 was old state 77 Root 92 not converged, maximum delta is 0.379578586698842 New state 93 was old state 83 Root 93 not converged, maximum delta is 0.284653115340378 New state 94 was old state 79 Root 94 not converged, maximum delta is 0.536387421915099 New state 95 was old state 79 Root 95 not converged, maximum delta is 0.306758904730787 New state 96 was old state 81 Root 96 not converged, maximum delta is 0.228195231967637 New state 97 was old state 80 Root 97 not converged, maximum delta is 0.296460625166838 New state 98 was old state 85 Root 98 not converged, maximum delta is 0.490034551406140 New state 99 was old state 83 Root 99 not converged, maximum delta is 0.385381246769387 New state 100 was old state 85 Root 100 not converged, maximum delta is 0.450399458868668 Excitation Energies [eV] at current iteration: Root 1 : 0.115725964444188 Change is -0.751791562259378 Root 2 : 0.232300135100235 Change is -1.181798967092276 Root 3 : 0.725075657529126 Change is -1.353869444204227 Root 4 : 0.986373523175700 Change is -0.227092812340163 Root 5 : 1.819822710556478 Change is -0.259122391176875 Root 6 : 1.905431785365096 Change is -0.216838858330720 Root 7 : 2.139300254156623 Change is -0.185014860235991 Root 8 : 2.182281810787654 Change is -1.186752338610055 Root 9 : 2.317486133231818 Change is -0.263067531983182 Root 10 : 2.388163127897067 Change is -0.353240650260081 Root 11 : 2.418842453530179 Change is -0.322561324626968 Root 12 : 2.532862832841313 Change is -0.290715211429617 Root 13 : 2.546043168858813 Change is -0.367216275036527 Root 14 : 2.619260224578735 Change is -0.338848247455697 Root 15 : 2.826149919548244 Change is -0.291600912711911 Root 16 : 2.857700081640551 Change is -0.511334067757158 Root 17 : 2.883479696963102 Change is -0.409912043014956 Root 18 : 2.958828115047435 Change is -0.334563624930624 Root 19 : 3.048451120421214 Change is -0.175037921860261 Root 20 : 3.091203523902863 Change is -0.345837026637673 Root 21 : 3.281460224846045 Change is -0.155580325694490 Root 22 : 3.323087719859711 Change is -0.022227768545362 Root 23 : 3.328345093375403 Change is -0.016970395029670 Root 24 : 3.352115565288693 Change is -0.767297424124187 Root 25 : 3.365549323811414 Change is -0.195651519210392 Root 26 : 3.444306098021848 Change is -0.477847037462377 Root 27 : 3.475899104148900 Change is -0.170679037396156 Root 28 : 3.518005458388324 Change is -0.086146861598310 Root 29 : 3.538992695520311 Change is -0.065159624466323 Root 30 : 3.560668913075203 Change is -0.043483406911431 Root 31 : 3.604875200013298 Change is -0.023668334317411 Root 32 : 3.608734756570138 Change is -0.917906735207125 Root 33 : 3.624025157571734 Change is -0.004518376758975 Root 34 : 3.700797692095606 Change is -0.498756640220479 Root 35 : 3.704111450170949 Change is -2.032949714341445 Root 36 : 3.723003248923379 Change is -0.342598849181042 Root 37 : 3.766001580802295 Change is -0.909729799559202 Root 38 : 3.783116397713632 Change is -0.164166684471337 Root 39 : 3.804420455440090 Change is -1.512842553089526 Root 40 : 3.843716722625919 Change is -0.441600796611990 Root 41 : 3.892138497773450 Change is -0.030014637710775 Root 42 : 3.956415523224636 Change is 0.009132441039668 Root 43 : 3.990906403672628 Change is -0.807013332566919 Root 44 : 4.007247656374362 Change is 0.003426289331808 Root 45 : 4.015991975205515 Change is -0.007224817254080 Root 46 : 4.022778397046899 Change is -0.000438395412696 Root 47 : 4.107879093059602 Change is -1.629182071452791 Root 48 : 4.138130125795825 Change is -0.460315659195249 Root 49 : 4.144030212113099 Change is -0.454415572877974 Root 50 : 4.178844325979086 Change is -0.266678821685616 Root 51 : 4.214456552459263 Change is 0.041633159917360 Root 52 : 4.217987279634738 Change is -0.452291744230885 Root 53 : 4.230235372612786 Change is -0.129588886410489 Root 54 : 4.302536039941733 Change is -0.315619315314554 Root 55 : 4.325839961387703 Change is 0.206426971974823 Root 56 : 4.351482562204887 Change is -0.094040585459814 Root 57 : 4.389377116106335 Change is -0.529288055370500 Root 58 : 4.468436118503359 Change is -0.229488291099817 Root 59 : 4.541395765663625 Change is -0.009695207179074 Root 60 : 4.582083850293709 Change is -0.233143866993554 Root 61 : 4.603321265345131 Change is -0.444516312715283 Root 62 : 4.624123696796319 Change is -0.012845659151450 Root 63 : 4.633277767051582 Change is -0.003691588896187 Root 64 : 4.657937131243429 Change is -0.139025427874224 Root 65 : 4.665623818545269 Change is -0.004655205320354 Root 66 : 4.700074105429557 Change is -0.017751469484382 Root 67 : 4.721635409135651 Change is 0.003809834221712 Root 68 : 4.831048001728797 Change is -0.087617169748038 Root 69 : 4.860206755807983 Change is -0.017826686536601 Root 70 : 4.887422719320266 Change is -0.013675375416544 Root 71 : 4.901384805616895 Change is -0.057420602859331 Root 72 : 4.914932047075544 Change is -0.176775279200999 Root 73 : 4.952625095601874 Change is -0.163771241820534 Root 74 : 4.981751542235329 Change is -0.020199134160080 Root 75 : 4.996125233043647 Change is -0.005825443351762 Root 76 : 5.004825844508861 Change is -0.104705749076777 Root 77 : 5.018911071441559 Change is -0.004155419962017 Root 78 : 5.028589677788450 Change is -0.108422804695186 Root 79 : 5.053799244948380 Change is -0.189679830885826 Root 80 : 5.085833710533330 Change is -0.101491498277359 Root 81 : 5.123033012852773 Change is -0.027404710973859 Root 82 : 5.140750422695263 Change is 0.024354085272854 Root 83 : 5.142804604882648 Change is -0.025758623770191 Root 84 : 5.167045071502390 Change is -0.195031600225179 Root 85 : 5.208723814260955 Change is -0.074370282601579 Root 86 : 5.264369474315746 Change is -0.052893534213870 Root 87 : 5.287361065499660 Change is -0.031595370939491 Root 88 : 5.296339995108073 Change is -0.017471605442841 Root 89 : 5.310923387542320 Change is -0.008033048896831 Root 90 : 5.325502521210874 Change is -0.025250255959027 Root 91 : 5.328501864674317 Change is -0.022250912495584 Root 92 : 5.337032460141087 Change is -0.013720317028815 Root 93 : 5.351883934673294 Change is -0.140208584660976 Root 94 : 5.376981343977388 Change is -0.011496664199081 Root 95 : 5.383513297419116 Change is -0.004964710757353 Root 96 : 5.395684282240774 Change is -0.031123335852208 Root 97 : 5.419498868379265 Change is -0.001335391837217 Root 98 : 5.441570614361662 Change is -0.103766018386142 Root 99 : 5.471028247476267 Change is -0.021064271858002 Root 100 : 5.479823234376983 Change is -0.065513398370820 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 11 was old state 17 New state 12 was old state 11 New state 13 was old state 12 New state 14 was old state 13 New state 15 was old state 14 New state 17 was old state 15 New state 19 was old state 20 New state 21 was old state 19 New state 22 was old state 21 New state 23 was old state 22 New state 24 was old state 23 New state 26 was old state 24 New state 27 was old state 26 New state 28 was old state 27 New state 29 was old state 28 New state 31 was old state 35 New state 33 was old state 31 New state 34 was old state 33 New state 35 was old state 39 New state 36 was old state 34 New state 37 was old state 34 New state 39 was old state 37 New state 44 was old state 47 New state 45 was old state 44 New state 46 was old state 52 New state 47 was old state 45 New state 48 was old state 44 New state 49 was old state 55 New state 50 was old state 55 New state 51 was old state 49 New state 52 was old state 50 New state 53 was old state 51 New state 54 was old state 53 New state 55 was old state 54 New state 59 was old state 60 New state 60 was old state 59 New state 63 was old state 62 New state 64 was old state 63 New state 65 was old state 64 New state 66 was old state 65 New state 68 was old state 69 New state 69 was old state 68 New state 70 was old state 78 New state 71 was old state 70 New state 72 was old state 71 New state 73 was old state 72 New state 74 was old state 70 New state 75 was old state 73 New state 76 was old state 74 New state 77 was old state 75 New state 78 was old state 76 New state 79 was old state 77 New state 80 was old state 78 New state 86 was old state 87 New state 87 was old state 86 New state 88 was old state 91 New state 90 was old state 89 New state 91 was old state 88 New state 92 was old state 100 New state 93 was old state 90 New state 94 was old state 93 New state 95 was old state 94 New state 96 was old state 95 New state 97 was old state 96 New state 98 was old state 99 New state 99 was old state 97 New state 100 was old state 98 Excitation Energies [eV] at current iteration: Root 1 : 0.078379680003082 Root 2 : 0.215036744109430 Root 3 : 0.667124199377878 Root 4 : 0.984449489404184 Root 5 : 1.806118333771346 Root 6 : 1.899187151053898 Root 7 : 2.123924947549144 Root 8 : 2.137669712147748 Root 9 : 2.303060259555216 Root 10 : 2.319508953208897 Root 11 : 2.360237524167179 Root 12 : 2.397876656191797 Root 13 : 2.513679336355981 Root 14 : 2.526487930387923 Root 15 : 2.591547916717206 Root 16 : 2.795642893899735 Root 17 : 2.821456022708069 Root 18 : 2.873756517087964 Root 19 : 2.951484659468237 Root 20 : 2.987563155129052 Root 21 : 3.084146871250238 Root 22 : 3.259981380814085 Root 23 : 3.312503077671128 Root 24 : 3.326834638255116 Root 25 : 3.338753679047213 Root 26 : 3.340859202452051 Root 27 : 3.414143133158654 Root 28 : 3.466639510141358 Root 29 : 3.479739285358952 Root 30 : 3.530592750532939 Root 31 : 3.562603737676030 Root 32 : 3.565219269456880 Root 33 : 3.585044073456850 Root 34 : 3.616765308541969 Root 35 : 3.624948703858162 Root 36 : 3.652642991991886 Root 37 : 3.690033231613905 Root 38 : 3.736826928432763 Root 39 : 3.750133498300889 Root 40 : 3.814064148996908 Root 41 : 3.878139370968767 Root 42 : 3.942841914767496 Root 43 : 3.950624880601336 Root 44 : 3.971080293958420 Root 45 : 3.972560553090158 Root 46 : 3.990391085425598 Root 47 : 3.996556732892217 Root 48 : 4.015589499919876 Root 49 : 4.030617403667375 Root 50 : 4.033854492892177 Root 51 : 4.121699009608268 Root 52 : 4.154826036263577 Root 53 : 4.193383399267507 Root 54 : 4.214585606862673 Root 55 : 4.286171406181555 Root 56 : 4.343070726706284 Root 57 : 4.352898347413792 Root 58 : 4.440781464178691 Root 59 : 4.536573031225164 Root 60 : 4.540453709047154 Root 61 : 4.546814254612030 Root 62 : 4.577262058854371 Root 63 : 4.623897041310499 Root 64 : 4.641239637173556 Root 65 : 4.651153726462803 Root 66 : 4.660612085987241 Root 67 : 4.709658612386764 Root 68 : 4.780683664505208 Root 69 : 4.808789054974692 Root 70 : 4.819910897933507 Root 71 : 4.872497575604738 Root 72 : 4.889570914851876 Root 73 : 4.901801781971608 Root 74 : 4.911298028843300 Root 75 : 4.949937290456432 Root 76 : 4.971837247617174 Root 77 : 4.991593361853605 Root 78 : 4.997586140791170 Root 79 : 5.018033114459024 Root 80 : 5.042706094604867 Root 81 : 5.080277994589363 Root 82 : 5.111960089052324 Root 83 : 5.135470226311265 Root 84 : 5.145285743760898 Root 85 : 5.175551500360973 Root 86 : 5.183236604102818 Root 87 : 5.231839292657900 Root 88 : 5.265708343494939 Root 89 : 5.277538388254578 Root 90 : 5.285416893657908 Root 91 : 5.299307671382556 Root 92 : 5.314655095897911 Root 93 : 5.327325982606321 Root 94 : 5.335500549878068 Root 95 : 5.359117601472357 Root 96 : 5.369495654476416 Root 97 : 5.379106478647722 Root 98 : 5.399751677688679 Root 99 : 5.422866680442712 Root 100 : 5.436500004434971 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 not converged, maximum delta is 0.002554935952145 Root 2 not converged, maximum delta is 0.001084741721208 Root 3 not converged, maximum delta is 0.004100371416213 Root 4 has converged. Root 5 not converged, maximum delta is 0.002283243614045 Root 6 not converged, maximum delta is 0.001106055377497 Root 7 not converged, maximum delta is 0.029619848516255 Root 8 not converged, maximum delta is 0.032286456307231 Root 9 not converged, maximum delta is 0.071913792131204 Root 10 not converged, maximum delta is 0.015011585296995 Root 11 not converged, maximum delta is 0.086746278068031 Root 12 not converged, maximum delta is 0.016869724311392 Root 13 not converged, maximum delta is 0.020716043799187 Root 14 not converged, maximum delta is 0.032607621679542 Root 15 not converged, maximum delta is 0.020000701972676 Root 16 not converged, maximum delta is 0.033857920358958 Root 17 not converged, maximum delta is 0.008438788731572 Root 18 not converged, maximum delta is 0.036660308134484 Root 19 not converged, maximum delta is 0.048038775559535 Root 20 not converged, maximum delta is 0.031493182537425 Root 21 not converged, maximum delta is 0.033535898175366 Root 22 not converged, maximum delta is 0.017149213163323 Root 23 not converged, maximum delta is 0.165263497740549 Root 24 not converged, maximum delta is 0.071974054463325 Root 25 not converged, maximum delta is 0.181249774973937 Root 26 not converged, maximum delta is 0.065749747602652 Root 27 not converged, maximum delta is 0.045236706784602 Root 28 not converged, maximum delta is 0.016072224218580 Root 29 not converged, maximum delta is 0.042339613231653 Root 30 not converged, maximum delta is 0.037251066584806 Root 31 not converged, maximum delta is 0.020954784895352 Root 32 not converged, maximum delta is 0.017696417582734 Root 33 not converged, maximum delta is 0.070491915641320 New state 34 was old state 35 Root 34 not converged, maximum delta is 0.175445064694544 New state 35 was old state 34 Root 35 not converged, maximum delta is 0.111858151527128 Root 36 not converged, maximum delta is 0.060256264303826 Root 37 not converged, maximum delta is 0.038467687907053 Root 38 not converged, maximum delta is 0.048251631941167 Root 39 not converged, maximum delta is 0.006999392894264 Root 40 not converged, maximum delta is 0.029886503682203 Root 41 not converged, maximum delta is 0.018300753533544 Root 42 not converged, maximum delta is 0.203054180825643 Root 43 not converged, maximum delta is 0.008785779122818 Root 44 not converged, maximum delta is 0.104167535401306 Root 45 not converged, maximum delta is 0.174007387312685 New state 46 was old state 49 Root 46 not converged, maximum delta is 0.479605132283564 New state 47 was old state 46 Root 47 not converged, maximum delta is 0.274094445334244 New state 48 was old state 47 Root 48 not converged, maximum delta is 0.023545828729046 New state 49 was old state 48 Root 49 not converged, maximum delta is 0.192344561835611 Root 50 not converged, maximum delta is 0.202186037145856 Root 51 not converged, maximum delta is 0.013394269254043 Root 52 not converged, maximum delta is 0.010305384971763 Root 53 not converged, maximum delta is 0.014697042524435 Root 54 not converged, maximum delta is 0.018947895985053 Root 55 not converged, maximum delta is 0.013533829413811 Root 56 not converged, maximum delta is 0.015635982737228 Root 57 not converged, maximum delta is 0.022022083949480 Root 58 not converged, maximum delta is 0.059800191265121 New state 59 was old state 61 Root 59 not converged, maximum delta is 0.190923246903128 New state 60 was old state 59 Root 60 not converged, maximum delta is 0.367770166904717 New state 61 was old state 60 Root 61 not converged, maximum delta is 0.155402469782062 Root 62 not converged, maximum delta is 0.195044432053169 Root 63 not converged, maximum delta is 0.087465915410660 Root 64 not converged, maximum delta is 0.141390294011633 Root 65 not converged, maximum delta is 0.046301195386528 Root 66 not converged, maximum delta is 0.090946355973097 Root 67 not converged, maximum delta is 0.064219773984829 Root 68 not converged, maximum delta is 0.162226559719425 New state 69 was old state 70 Root 69 not converged, maximum delta is 0.215705667733287 New state 70 was old state 69 Root 70 not converged, maximum delta is 0.082021001239706 Root 71 not converged, maximum delta is 0.052564092150873 Root 72 not converged, maximum delta is 0.090279532630196 Root 73 not converged, maximum delta is 0.205174205816481 Root 74 not converged, maximum delta is 0.108666907680357 Root 75 not converged, maximum delta is 0.021539446761600 Root 76 not converged, maximum delta is 0.066799377022041 Root 77 not converged, maximum delta is 0.040325331448677 Root 78 not converged, maximum delta is 0.023737140688211 Root 79 not converged, maximum delta is 0.028124491690161 Root 80 not converged, maximum delta is 0.070080095213854 Root 81 not converged, maximum delta is 0.073917015853455 Root 82 not converged, maximum delta is 0.070171963496594 Root 83 not converged, maximum delta is 0.112710645147714 Root 84 not converged, maximum delta is 0.138721661946923 Root 85 not converged, maximum delta is 0.212417737177801 Root 86 not converged, maximum delta is 0.238692971649425 Root 87 not converged, maximum delta is 0.049248874168146 Root 88 not converged, maximum delta is 0.151895761089276 New state 89 was old state 92 Root 89 not converged, maximum delta is 0.429339154269709 New state 90 was old state 89 Root 90 not converged, maximum delta is 0.117635440365978 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.159541811472209 New state 92 was old state 91 Root 92 not converged, maximum delta is 0.162275020852171 New state 93 was old state 92 Root 93 not converged, maximum delta is 0.324384546346005 New state 94 was old state 93 Root 94 not converged, maximum delta is 0.025379171572471 New state 95 was old state 94 Root 95 not converged, maximum delta is 0.055108735400904 New state 96 was old state 95 Root 96 not converged, maximum delta is 0.090576748386223 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.054295089570498 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.055121406468541 New state 99 was old state 98 Root 99 not converged, maximum delta is 0.052440959696011 New state 100 was old state 99 Root 100 not converged, maximum delta is 0.063792634053567 Excitation Energies [eV] at current iteration: Root 1 : 0.077236930211302 Change is -0.001142749791780 Root 2 : 0.214671440716526 Change is -0.000365303392904 Root 3 : 0.665563394525903 Change is -0.001560804851975 Root 4 : 0.984380605794148 Change is -0.000068883610036 Root 5 : 1.805395580692799 Change is -0.000722753078547 Root 6 : 1.898892814094054 Change is -0.000294336959844 Root 7 : 2.122327936901499 Change is -0.001597010647645 Root 8 : 2.135632306946266 Change is -0.002037405201482 Root 9 : 2.297106673060267 Change is -0.005953586494949 Root 10 : 2.316030485810517 Change is -0.003478467398380 Root 11 : 2.332920007412810 Change is -0.027317516754369 Root 12 : 2.396107551670498 Change is -0.001769104521298 Root 13 : 2.509017555672952 Change is -0.004661780683028 Root 14 : 2.523482180888809 Change is -0.003005749499113 Root 15 : 2.588593298286820 Change is -0.002954618430386 Root 16 : 2.788113790420196 Change is -0.007529103479538 Root 17 : 2.820562381249206 Change is -0.000893641458863 Root 18 : 2.854284354460543 Change is -0.019472162627421 Root 19 : 2.939066239570229 Change is -0.012418419898008 Root 20 : 2.981638067046518 Change is -0.005925088082534 Root 21 : 3.074932978767394 Change is -0.009213892482844 Root 22 : 3.258239600684225 Change is -0.001741780129860 Root 23 : 3.299204462235452 Change is -0.013298615435676 Root 24 : 3.325512804312409 Change is -0.001321833942707 Root 25 : 3.333476912431840 Change is -0.005276766615373 Root 26 : 3.340198672570914 Change is -0.000660529881137 Root 27 : 3.407428247272531 Change is -0.006714885886123 Root 28 : 3.465513039958932 Change is -0.001126470182427 Root 29 : 3.474823749399563 Change is -0.004915535959390 Root 30 : 3.528462243070840 Change is -0.002130507462099 Root 31 : 3.548466996389648 Change is -0.014136741286382 Root 32 : 3.562550138063873 Change is -0.002669131393007 Root 33 : 3.580614412479100 Change is -0.004429660977750 Root 34 : 3.601294582088029 Change is -0.023654121770133 Root 35 : 3.617841629888555 Change is 0.001076321346585 Root 36 : 3.637246503790299 Change is -0.015396488201587 Root 37 : 3.687752350398933 Change is -0.002280881214972 Root 38 : 3.733360870768160 Change is -0.003466057664604 Root 39 : 3.749143835535490 Change is -0.000989662765399 Root 40 : 3.811816425001905 Change is -0.002247723995004 Root 41 : 3.876662120520145 Change is -0.001477250448622 Root 42 : 3.927844271256296 Change is -0.014997643511201 Root 43 : 3.948088639557295 Change is -0.002536241044040 Root 44 : 3.956404269398449 Change is -0.014676024559971 Root 45 : 3.957303642798053 Change is -0.015256910292105 Root 46 : 3.966877110041130 Change is -0.063740293626246 Root 47 : 3.973075655139930 Change is -0.017315430285669 Root 48 : 3.993373333996750 Change is -0.003183398895467 Root 49 : 4.011028453638125 Change is -0.004561046281751 Root 50 : 4.028891449234820 Change is -0.004963043657357 Root 51 : 4.119484137075813 Change is -0.002214872532456 Root 52 : 4.152110676369230 Change is -0.002715359894347 Root 53 : 4.190690022467021 Change is -0.002693376800486 Root 54 : 4.212208907617938 Change is -0.002376699244735 Root 55 : 4.283853221544556 Change is -0.002318184636998 Root 56 : 4.340539856148583 Change is -0.002530870557701 Root 57 : 4.348135811769341 Change is -0.004762535644451 Root 58 : 4.432133724373231 Change is -0.008647739805461 Root 59 : 4.473938871050630 Change is -0.072875383561399 Root 60 : 4.528673485573896 Change is -0.007899545651269 Root 61 : 4.538544673759239 Change is -0.001909035287915 Root 62 : 4.562441655928787 Change is -0.014820402925585 Root 63 : 4.620445224428230 Change is -0.003451816882270 Root 64 : 4.638540868896227 Change is -0.002698768277329 Root 65 : 4.650467301658503 Change is -0.000686424804300 Root 66 : 4.652466946932956 Change is -0.008145139054284 Root 67 : 4.705735219677147 Change is -0.003923392709617 Root 68 : 4.743773486894795 Change is -0.036910177610413 Root 69 : 4.781416604407079 Change is -0.038494293526428 Root 70 : 4.807451283866057 Change is -0.001337771108635 Root 71 : 4.867778369813078 Change is -0.004719205791660 Root 72 : 4.884179069241849 Change is -0.005391845610026 Root 73 : 4.895905040409416 Change is -0.005896741562192 Root 74 : 4.906059185987687 Change is -0.005238842855613 Root 75 : 4.945917691726900 Change is -0.004019598729532 Root 76 : 4.967120526225665 Change is -0.004716721391509 Root 77 : 4.990238791283792 Change is -0.001354570569812 Root 78 : 4.996419641291104 Change is -0.001166499500066 Root 79 : 5.017447428103835 Change is -0.000585686355189 Root 80 : 5.035855732337930 Change is -0.006850362266936 Root 81 : 5.071547910555037 Change is -0.008730084034326 Root 82 : 5.105091490948324 Change is -0.006868598104000 Root 83 : 5.132620669959052 Change is -0.002849556352214 Root 84 : 5.141735361454394 Change is -0.003550382306503 Root 85 : 5.162770526091624 Change is -0.012780974269349 Root 86 : 5.171830158520399 Change is -0.011406445582421 Root 87 : 5.221859516052149 Change is -0.009979776605751 Root 88 : 5.252488609965027 Change is -0.013219733529912 Root 89 : 5.262926280039553 Change is -0.051728815858359 Root 90 : 5.265856453755249 Change is -0.011681934499329 Root 91 : 5.274766461003586 Change is -0.010650432654323 Root 92 : 5.292860930542714 Change is -0.006446740839843 Root 93 : 5.303683330518708 Change is -0.010971765379204 Root 94 : 5.326532321968475 Change is -0.000793660637846 Root 95 : 5.331920120707954 Change is -0.003580429170114 Root 96 : 5.355228836410989 Change is -0.003888765061368 Root 97 : 5.366731769089050 Change is -0.002763885387366 Root 98 : 5.377899347523678 Change is -0.001207131124044 Root 99 : 5.395865580991543 Change is -0.003886096697135 Root 100 : 5.424162300031878 Change is 0.001295619589166 Iteration 3 Dimension 399 NMult 1199 CISAX: IP= 4 NPass= 1 NMax= 99. CISAX will form 99 AO SS matrices at one time. NMat= 99 NSing= 99. 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 not converged, maximum delta is 0.001118777399701 Root 8 not converged, maximum delta is 0.001053409937425 Root 9 not converged, maximum delta is 0.002957328305935 Root 10 not converged, maximum delta is 0.001318455579159 Root 11 not converged, maximum delta is 0.003926293065440 Root 12 has converged. Root 13 not converged, maximum delta is 0.005348790245438 Root 14 not converged, maximum delta is 0.004701170055336 Root 15 not converged, maximum delta is 0.001130572490485 Root 16 not converged, maximum delta is 0.002121339637032 Root 17 not converged, maximum delta is 0.002118774123805 Root 18 not converged, maximum delta is 0.002657267940423 Root 19 not converged, maximum delta is 0.002753843958187 Root 20 not converged, maximum delta is 0.001751353338188 Root 21 not converged, maximum delta is 0.002417828776029 Root 22 not converged, maximum delta is 0.002037474615233 Root 23 not converged, maximum delta is 0.007178257421455 Root 24 not converged, maximum delta is 0.006628009916037 Root 25 not converged, maximum delta is 0.013563427181156 Root 26 has converged. Root 27 not converged, maximum delta is 0.002895854274297 Root 28 not converged, maximum delta is 0.002223285402511 Root 29 not converged, maximum delta is 0.003861580609850 Root 30 not converged, maximum delta is 0.003149125226560 Root 31 not converged, maximum delta is 0.007404726575251 Root 32 not converged, maximum delta is 0.004867772467757 Root 33 not converged, maximum delta is 0.006842501352240 Root 34 not converged, maximum delta is 0.008858140663934 Root 35 not converged, maximum delta is 0.006095905029848 Root 36 not converged, maximum delta is 0.009216471402888 Root 37 not converged, maximum delta is 0.003048365916529 Root 38 not converged, maximum delta is 0.004495348526134 Root 39 not converged, maximum delta is 0.001353815252282 Root 40 not converged, maximum delta is 0.003234179135859 Root 41 not converged, maximum delta is 0.002149403875573 Root 42 not converged, maximum delta is 0.009690583247016 Root 43 not converged, maximum delta is 0.002511132506026 Root 44 not converged, maximum delta is 0.015786477891677 Root 45 not converged, maximum delta is 0.018051207869187 Root 46 not converged, maximum delta is 0.020479083183746 Root 47 not converged, maximum delta is 0.022237815422435 Root 48 not converged, maximum delta is 0.003512596689831 Root 49 not converged, maximum delta is 0.004152724830674 Root 50 not converged, maximum delta is 0.003886509761898 Root 51 not converged, maximum delta is 0.002205061429252 Root 52 not converged, maximum delta is 0.003905978577101 Root 53 not converged, maximum delta is 0.006730360150078 Root 54 not converged, maximum delta is 0.011832637881069 Root 55 not converged, maximum delta is 0.034084617664181 Root 56 not converged, maximum delta is 0.016658133395751 Root 57 not converged, maximum delta is 0.104862554806942 New state 58 was old state 59 Root 58 not converged, maximum delta is 0.179297544901563 New state 59 was old state 58 Root 59 not converged, maximum delta is 0.012912602649211 No map to state 60 New state 61 was old state 60 Root 61 not converged, maximum delta is 0.583521366847599 New state 62 was old state 61 Root 62 not converged, maximum delta is 0.712688479116729 New state 63 was old state 62 Root 63 not converged, maximum delta is 0.539639335872871 New state 64 was old state 63 Root 64 not converged, maximum delta is 0.608794604379767 New state 65 was old state 64 Root 65 not converged, maximum delta is 0.311990150619314 Root 66 not converged, maximum delta is 0.421040225020367 New state 67 was old state 65 Root 67 not converged, maximum delta is 0.473170044813289 New state 68 was old state 67 Root 68 not converged, maximum delta is 0.775570223607982 New state 69 was old state 68 Root 69 not converged, maximum delta is 0.805177829334838 New state 70 was old state 69 Root 70 not converged, maximum delta is 0.231253185287272 New state 71 was old state 70 Root 71 not converged, maximum delta is 0.224492999817545 New state 72 was old state 89 Root 72 not converged, maximum delta is 0.403579769948419 New state 73 was old state 71 Root 73 not converged, maximum delta is 0.420104139134869 New state 74 was old state 72 Root 74 not converged, maximum delta is 0.256284170260931 New state 75 was old state 73 Root 75 not converged, maximum delta is 0.284584486590639 New state 76 was old state 74 Root 76 not converged, maximum delta is 0.520614742036869 New state 77 was old state 75 Root 77 not converged, maximum delta is 0.414688845044360 New state 78 was old state 76 Root 78 not converged, maximum delta is 0.280524179477470 New state 79 was old state 77 Root 79 not converged, maximum delta is 0.511917536971441 New state 80 was old state 78 Root 80 not converged, maximum delta is 0.270688528997020 New state 81 was old state 79 Root 81 not converged, maximum delta is 0.900471049231596 New state 82 was old state 80 Root 82 not converged, maximum delta is 0.703252834321516 New state 83 was old state 81 Root 83 not converged, maximum delta is 0.234032366922901 New state 84 was old state 82 Root 84 not converged, maximum delta is 0.277515948331549 New state 85 was old state 83 Root 85 not converged, maximum delta is 0.653884907525453 New state 86 was old state 84 Root 86 not converged, maximum delta is 0.271422758670758 New state 87 was old state 85 Root 87 not converged, maximum delta is 0.301987406752712 New state 88 was old state 86 Root 88 not converged, maximum delta is 0.197228852069334 New state 89 was old state 87 Root 89 not converged, maximum delta is 0.262416337057011 New state 90 was old state 88 Root 90 not converged, maximum delta is 0.268123763832104 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.430576170081548 New state 92 was old state 91 Root 92 not converged, maximum delta is 0.184296660909308 New state 93 was old state 92 Root 93 not converged, maximum delta is 0.374812447800271 New state 94 was old state 93 Root 94 not converged, maximum delta is 0.225325846889713 New state 95 was old state 94 Root 95 not converged, maximum delta is 0.804962369334653 New state 96 was old state 95 Root 96 not converged, maximum delta is 0.645213327732041 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.379202992293931 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.344054064995433 New state 99 was old state 98 Root 99 not converged, maximum delta is 0.405152027527003 New state 100 was old state 99 Root 100 not converged, maximum delta is 0.326544740519207 Excitation Energies [eV] at current iteration: Root 1 : 0.077207465859637 Change is -0.000029464351665 Root 2 : 0.214663893280134 Change is -0.000007547436393 Root 3 : 0.665529268860831 Change is -0.000034125665072 Root 4 : 0.984378809858640 Change is -0.000001795935508 Root 5 : 1.805375045324500 Change is -0.000020535368299 Root 6 : 1.898879582545168 Change is -0.000013231548886 Root 7 : 2.122262331401950 Change is -0.000065605499550 Root 8 : 2.135565854049314 Change is -0.000066452896952 Root 9 : 2.296834160425200 Change is -0.000272512635067 Root 10 : 2.315880039052846 Change is -0.000150446757671 Root 11 : 2.332280354231719 Change is -0.000639653181091 Root 12 : 2.396052590007330 Change is -0.000054961663168 Root 13 : 2.508512015256038 Change is -0.000505540416914 Root 14 : 2.523317895451779 Change is -0.000164285437030 Root 15 : 2.588451149726828 Change is -0.000142148559991 Root 16 : 2.787693324644720 Change is -0.000420465775477 Root 17 : 2.820464673792289 Change is -0.000097707456917 Root 18 : 2.853321688975966 Change is -0.000962665484576 Root 19 : 2.938425263637232 Change is -0.000640975932997 Root 20 : 2.981343500262302 Change is -0.000294566784216 Root 21 : 3.074453578367071 Change is -0.000479400400323 Root 22 : 3.258104351183879 Change is -0.000135249500346 Root 23 : 3.298034461519908 Change is -0.001170000715544 Root 24 : 3.325429407609828 Change is -0.000083396702581 Root 25 : 3.333245312496721 Change is -0.000231599935119 Root 26 : 3.340169186841312 Change is -0.000029485729602 Root 27 : 3.406943580923208 Change is -0.000484666349323 Root 28 : 3.465433084340840 Change is -0.000079955618092 Root 29 : 3.474415721462797 Change is -0.000408027936766 Root 30 : 3.528282513488459 Change is -0.000179729582381 Root 31 : 3.547068406583038 Change is -0.001398589806610 Root 32 : 3.562326232431421 Change is -0.000223905632452 Root 33 : 3.580199250187851 Change is -0.000415162291248 Root 34 : 3.600084456761753 Change is -0.001210125326276 Root 35 : 3.617745364047071 Change is -0.000096265841483 Root 36 : 3.635978565566668 Change is -0.001267938223631 Root 37 : 3.687601462264480 Change is -0.000150888134453 Root 38 : 3.733115209212683 Change is -0.000245661555477 Root 39 : 3.749036010551055 Change is -0.000107824984436 Root 40 : 3.811626973997045 Change is -0.000189451004859 Root 41 : 3.876544647827026 Change is -0.000117472693119 Root 42 : 3.927018422198301 Change is -0.000825849057995 Root 43 : 3.947812359411779 Change is -0.000276280145516 Root 44 : 3.955007271645362 Change is -0.001396997753087 Root 45 : 3.956172977894490 Change is -0.001130664903563 Root 46 : 3.965090337320042 Change is -0.001786772721088 Root 47 : 3.972035476312676 Change is -0.001040178827254 Root 48 : 3.993049430979236 Change is -0.000323903017514 Root 49 : 4.010846144550410 Change is -0.000182309087716 Root 50 : 4.028673199863521 Change is -0.000218249371299 Root 51 : 4.119266503750953 Change is -0.000217633324859 Root 52 : 4.151871321463026 Change is -0.000239354906204 Root 53 : 4.190330845486349 Change is -0.000359176980672 Root 54 : 4.211861647563155 Change is -0.000347260054783 Root 55 : 4.283062237188127 Change is -0.000790984356428 Root 56 : 4.340182777875695 Change is -0.000357078272887 Root 57 : 4.345322915896377 Change is -0.002812895872964 Root 58 : 4.389305618667639 Change is -0.084633252382991 Root 59 : 4.430607054217499 Change is -0.001526670155731 Root 60 : 4.492146718996403 Root 61 : 4.526903197297779 Change is -0.001770288276118 Root 62 : 4.538352202969990 Change is -0.000192470789250 Root 63 : 4.559569644956955 Change is -0.002872010971831 Root 64 : 4.619081460098759 Change is -0.001363764329471 Root 65 : 4.637876512729563 Change is -0.000664356166664 Root 66 : 4.649284123193365 Change is -0.003182823739592 Root 67 : 4.650533402298261 Change is 0.000066100639759 Root 68 : 4.704167586394189 Change is -0.001567633282958 Root 69 : 4.734301850919731 Change is -0.009471635975064 Root 70 : 4.778341504435241 Change is -0.003075099971838 Root 71 : 4.806775498872303 Change is -0.000675784993754 Root 72 : 4.847555661478306 Change is -0.415370618561246 Root 73 : 4.871270329464603 Change is 0.003491959651524 Root 74 : 4.882713771152018 Change is -0.001465298089832 Root 75 : 4.895459278022053 Change is -0.000445762387364 Root 76 : 4.908123252156689 Change is 0.002064066169003 Root 77 : 4.946238016155643 Change is 0.000320324428743 Root 78 : 4.966315134048378 Change is -0.000805392177287 Root 79 : 4.989903019903650 Change is -0.000335771380142 Root 80 : 4.996236467497684 Change is -0.000183173793420 Root 81 : 5.017229404511351 Change is -0.000218023592484 Root 82 : 5.033484580176371 Change is -0.002371152161560 Root 83 : 5.070119272194834 Change is -0.001428638360204 Root 84 : 5.104188777648016 Change is -0.000902713300307 Root 85 : 5.131748000862951 Change is -0.000872669096102 Root 86 : 5.141822828608226 Change is 0.000087467153832 Root 87 : 5.162811021229187 Change is 0.000040495137564 Root 88 : 5.170785789203427 Change is -0.001044369316971 Root 89 : 5.218848134743925 Change is -0.003011381308224 Root 90 : 5.249444478404582 Change is -0.003044131560445 Root 91 : 5.261070738914796 Change is -0.004785714840452 Root 92 : 5.270205225231666 Change is -0.004561235771919 Root 93 : 5.288622592110932 Change is -0.004238338431782 Root 94 : 5.300884788918239 Change is -0.002798541600469 Root 95 : 5.326283174040705 Change is -0.000249147927770 Root 96 : 5.328757439405051 Change is -0.003162681302903 Root 97 : 5.352379790052075 Change is -0.002849046358913 Root 98 : 5.365541701898396 Change is -0.001190067190654 Root 99 : 5.374451207471903 Change is -0.003448140051774 Root 100 : 5.392606918476446 Change is -0.003258662515097 Iteration 4 Dimension 491 NMult 1291 CISAX: IP= 4 NPass= 1 NMax= 92. CISAX will form 92 AO SS matrices at one time. NMat= 92 NSing= 92. 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 not converged, maximum delta is 0.001442930069603 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 not converged, maximum delta is 0.014767104246867 Root 32 has converged. Root 33 has converged. Root 34 not converged, maximum delta is 0.001114542273264 Root 35 has converged. Root 36 not converged, maximum delta is 0.001315046314719 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 not converged, maximum delta is 0.001523634765901 Root 45 not converged, maximum delta is 0.001453887748424 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 not converged, maximum delta is 0.001683063533587 Root 54 not converged, maximum delta is 0.002966809280020 Root 55 not converged, maximum delta is 0.012101713726656 Root 56 not converged, maximum delta is 0.022371735548848 Root 57 not converged, maximum delta is 0.074613033788816 Root 58 not converged, maximum delta is 0.050986613812009 New state 59 was old state 60 Root 59 not converged, maximum delta is 0.026926299997008 New state 60 was old state 59 Root 60 not converged, maximum delta is 0.002448454466184 Root 61 not converged, maximum delta is 0.002838559225702 Root 62 not converged, maximum delta is 0.001406297609302 Root 63 not converged, maximum delta is 0.007164678780328 Root 64 not converged, maximum delta is 0.005221269299034 Root 65 not converged, maximum delta is 0.359355565505002 New state 66 was old state 65 Root 66 not converged, maximum delta is 0.476266104942017 New state 67 was old state 66 Root 67 not converged, maximum delta is 0.055990955036945 New state 68 was old state 67 Root 68 not converged, maximum delta is 0.035524436246828 New state 69 was old state 68 Root 69 not converged, maximum delta is 0.004664756914818 New state 70 was old state 69 Root 70 not converged, maximum delta is 0.010218411496725 New state 71 was old state 70 Root 71 not converged, maximum delta is 0.035707050337086 New state 72 was old state 71 Root 72 not converged, maximum delta is 0.103465778577542 New state 73 was old state 72 Root 73 not converged, maximum delta is 0.151846301879286 New state 74 was old state 73 Root 74 not converged, maximum delta is 0.118540078605212 New state 75 was old state 74 Root 75 not converged, maximum delta is 0.032533781158781 New state 76 was old state 75 Root 76 not converged, maximum delta is 0.018350286331387 New state 77 was old state 76 Root 77 not converged, maximum delta is 0.040760309257138 New state 78 was old state 77 Root 78 not converged, maximum delta is 0.013291714121096 New state 79 was old state 78 Root 79 not converged, maximum delta is 0.009315135668159 New state 80 was old state 79 Root 80 not converged, maximum delta is 0.004725366562687 New state 81 was old state 80 Root 81 not converged, maximum delta is 0.002425133269084 New state 82 was old state 81 Root 82 not converged, maximum delta is 0.004332324520306 New state 83 was old state 82 Root 83 not converged, maximum delta is 0.009506608552676 New state 84 was old state 83 Root 84 not converged, maximum delta is 0.009297222329903 New state 85 was old state 84 Root 85 not converged, maximum delta is 0.005633157508856 New state 86 was old state 85 Root 86 not converged, maximum delta is 0.009828003799802 New state 87 was old state 86 Root 87 not converged, maximum delta is 0.008077679009103 New state 88 was old state 87 Root 88 not converged, maximum delta is 0.010440049883718 New state 89 was old state 88 Root 89 not converged, maximum delta is 0.006577542288545 New state 90 was old state 89 Root 90 not converged, maximum delta is 0.012933743341347 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.017803934623203 New state 92 was old state 91 Root 92 not converged, maximum delta is 0.034299577252081 New state 93 was old state 92 Root 93 not converged, maximum delta is 0.051674741430667 New state 94 was old state 93 Root 94 not converged, maximum delta is 0.020833365539044 New state 95 was old state 94 Root 95 not converged, maximum delta is 0.012539408195927 New state 96 was old state 95 Root 96 not converged, maximum delta is 0.040455385048982 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.093047957502093 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.016576913311506 New state 99 was old state 98 Root 99 not converged, maximum delta is 0.028079725909526 New state 100 was old state 99 Root 100 not converged, maximum delta is 0.052148718310244 Excitation Energies [eV] at current iteration: Root 1 : 0.077206972652471 Change is -0.000000493207166 Root 2 : 0.214663717226319 Change is -0.000000176053814 Root 3 : 0.665528657815250 Change is -0.000000611045581 Root 4 : 0.984378717928311 Change is -0.000000091930329 Root 5 : 1.805374457944273 Change is -0.000000587380227 Root 6 : 1.898879193008737 Change is -0.000000389536431 Root 7 : 2.122260355767597 Change is -0.000001975634353 Root 8 : 2.135564124510480 Change is -0.000001729538834 Root 9 : 2.296824870412655 Change is -0.000009290012545 Root 10 : 2.315874403043867 Change is -0.000005636008979 Root 11 : 2.332259284512320 Change is -0.000021069719398 Root 12 : 2.396051003474810 Change is -0.000001586532520 Root 13 : 2.508487451305600 Change is -0.000024563950438 Root 14 : 2.523311443564402 Change is -0.000006451887377 Root 15 : 2.588446654769776 Change is -0.000004494957052 Root 16 : 2.787677863170124 Change is -0.000015461474595 Root 17 : 2.820459210129416 Change is -0.000005463662873 Root 18 : 2.853270142045963 Change is -0.000051546930003 Root 19 : 2.938395618977572 Change is -0.000029644659660 Root 20 : 2.981332401808007 Change is -0.000011098454296 Root 21 : 3.074426433612701 Change is -0.000027144754370 Root 22 : 3.258096261123329 Change is -0.000008090060550 Root 23 : 3.297983806205646 Change is -0.000050655314262 Root 24 : 3.325425861604331 Change is -0.000003546005497 Root 25 : 3.333235726840041 Change is -0.000009585656680 Root 26 : 3.340167630219454 Change is -0.000001556621858 Root 27 : 3.406919497319675 Change is -0.000024083603533 Root 28 : 3.465428984297171 Change is -0.000004100043669 Root 29 : 3.474396436889156 Change is -0.000019284573640 Root 30 : 3.528272345598424 Change is -0.000010167890035 Root 31 : 3.546201672238891 Change is -0.000866734344147 Root 32 : 3.562305822355165 Change is -0.000020410076256 Root 33 : 3.580179222257045 Change is -0.000020027930806 Root 34 : 3.600005940581901 Change is -0.000078516179852 Root 35 : 3.617740219837301 Change is -0.000005144209771 Root 36 : 3.635917549187994 Change is -0.000061016378674 Root 37 : 3.687592059653202 Change is -0.000009402611278 Root 38 : 3.733103550813948 Change is -0.000011658398735 Root 39 : 3.749027546313148 Change is -0.000008464237906 Root 40 : 3.811616829224365 Change is -0.000010144772680 Root 41 : 3.876537188118916 Change is -0.000007459708110 Root 42 : 3.926984411761123 Change is -0.000034010437178 Root 43 : 3.947801654507027 Change is -0.000010704904752 Root 44 : 3.954933688467473 Change is -0.000073583177889 Root 45 : 3.956125032266087 Change is -0.000047945628403 Root 46 : 3.965015197763702 Change is -0.000075139556340 Root 47 : 3.971996478584999 Change is -0.000038997727677 Root 48 : 3.993027635463133 Change is -0.000021795516103 Root 49 : 4.010837483309295 Change is -0.000008661241114 Root 50 : 4.028663559045602 Change is -0.000009640817919 Root 51 : 4.119251180008344 Change is -0.000015323742610 Root 52 : 4.151851729963882 Change is -0.000019591499144 Root 53 : 4.190294931650765 Change is -0.000035913835584 Root 54 : 4.211811062811044 Change is -0.000050584752110 Root 55 : 4.282841548937791 Change is -0.000220688250337 Root 56 : 4.340113120559700 Change is -0.000069657315995 Root 57 : 4.343587695210886 Change is -0.001735220685492 Root 58 : 4.374898029707264 Change is -0.014407588960375 Root 59 : 4.414729012279598 Change is -0.077417706716805 Root 60 : 4.430482773372034 Change is -0.000124280845465 Root 61 : 4.526755830509984 Change is -0.000147366787794 Root 62 : 4.538330363997158 Change is -0.000021838972831 Root 63 : 4.559268346745926 Change is -0.000301298211030 Root 64 : 4.618903231426513 Change is -0.000178228672246 Root 65 : 4.637725344234140 Change is -0.000151168495422 Root 66 : 4.637893552313427 Change is 0.000017039583864 Root 67 : 4.648823594971843 Change is -0.000460528221522 Root 68 : 4.650487697014796 Change is -0.000045705283464 Root 69 : 4.703959774048918 Change is -0.000207812345271 Root 70 : 4.733420251003885 Change is -0.000881599915846 Root 71 : 4.777570335798671 Change is -0.000771168636572 Root 72 : 4.806132578575950 Change is -0.000642920296354 Root 73 : 4.817030734382260 Change is -0.030524927096046 Root 74 : 4.868654810962905 Change is -0.002615518501697 Root 75 : 4.882178996900381 Change is -0.000534774251636 Root 76 : 4.895194499373367 Change is -0.000264778648686 Root 77 : 4.907163073275115 Change is -0.000960178881574 Root 78 : 4.945930971824513 Change is -0.000307044331131 Root 79 : 4.965897757652714 Change is -0.000417376395663 Root 80 : 4.989830286942800 Change is -0.000072732960850 Root 81 : 4.996195548249729 Change is -0.000040919247955 Root 82 : 5.017159463545870 Change is -0.000069940965481 Root 83 : 5.032959686316273 Change is -0.000524893860097 Root 84 : 5.069475995767744 Change is -0.000643276427090 Root 85 : 5.103846400266595 Change is -0.000342377381422 Root 86 : 5.131503939137998 Change is -0.000244061724953 Root 87 : 5.141642510161272 Change is -0.000180318446954 Root 88 : 5.161998282845794 Change is -0.000812738383393 Root 89 : 5.170500486618013 Change is -0.000285302585415 Root 90 : 5.217712868295359 Change is -0.001135266448566 Root 91 : 5.248069848039700 Change is -0.001374630364882 Root 92 : 5.259286098723119 Change is -0.001784640191678 Root 93 : 5.267786158065144 Change is -0.002419067166522 Root 94 : 5.287338782359670 Change is -0.001283809751262 Root 95 : 5.300540638084128 Change is -0.000344150834110 Root 96 : 5.326155925915391 Change is -0.000127248125314 Root 97 : 5.327512451923425 Change is -0.001244987481626 Root 98 : 5.351325191900414 Change is -0.001054598151662 Root 99 : 5.364274139491087 Change is -0.001267562407309 Root 100 : 5.373690443677337 Change is -0.000760763794565 Iteration 5 Dimension 545 NMult 1345 CISAX: IP= 4 NPass= 1 NMax= 54. CISAX will form 54 AO SS matrices at one time. NMat= 54 NSing= 54. 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 not converged, maximum delta is 0.006458535937334 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 not converged, maximum delta is 0.001066933133698 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 0.002249292704375 New state 57 was old state 66 Root 57 not converged, maximum delta is 0.339978017838522 New state 58 was old state 57 Root 58 not converged, maximum delta is 0.007360105602060 New state 59 was old state 58 Root 59 not converged, maximum delta is 0.003996662334202 New state 60 was old state 59 Root 60 not converged, maximum delta is 0.010224098497929 New state 61 was old state 60 Root 61 has converged. New state 62 was old state 61 Root 62 has converged. New state 63 was old state 62 Root 63 not converged, maximum delta is 0.001745220266729 New state 64 was old state 63 Root 64 has converged. New state 65 was old state 64 Root 65 not converged, maximum delta is 0.003102636176868 New state 66 was old state 65 Root 66 not converged, maximum delta is 0.359465154494972 Root 67 not converged, maximum delta is 0.006358486383867 Root 68 not converged, maximum delta is 0.003337533242040 Root 69 not converged, maximum delta is 0.001187164301346 Root 70 not converged, maximum delta is 0.002107855323273 Root 71 not converged, maximum delta is 0.003803319143900 Root 72 not converged, maximum delta is 0.023882231890001 Root 73 not converged, maximum delta is 0.019146778837241 Root 74 not converged, maximum delta is 0.003064747114072 Root 75 not converged, maximum delta is 0.001485593853712 Root 76 has converged. Root 77 not converged, maximum delta is 0.001416634072750 Root 78 has converged. Root 79 not converged, maximum delta is 0.001374430352562 Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.001746661982488 Root 84 not converged, maximum delta is 0.001929143217158 Root 85 not converged, maximum delta is 0.001904738691521 Root 86 not converged, maximum delta is 0.002001956326078 Root 87 not converged, maximum delta is 0.001506491329650 Root 88 not converged, maximum delta is 0.003112937251454 Root 89 not converged, maximum delta is 0.002116814077538 Root 90 not converged, maximum delta is 0.003331091495834 Root 91 not converged, maximum delta is 0.005333458896506 Root 92 not converged, maximum delta is 0.016477019178276 Root 93 not converged, maximum delta is 0.024491451011964 Root 94 not converged, maximum delta is 0.008864056526021 Root 95 not converged, maximum delta is 0.005223923238585 Root 96 not converged, maximum delta is 0.031523136311438 Root 97 not converged, maximum delta is 0.061370942824994 Root 98 not converged, maximum delta is 0.010932947856871 Root 99 not converged, maximum delta is 0.019530806474074 Root 100 not converged, maximum delta is 0.032218101598484 Excitation Energies [eV] at current iteration: Root 1 : 0.077206962288904 Change is -0.000000010363567 Root 2 : 0.214663714632153 Change is -0.000000002594166 Root 3 : 0.665528640650932 Change is -0.000000017164318 Root 4 : 0.984378676560138 Change is -0.000000041368173 Root 5 : 1.805374438378278 Change is -0.000000019565995 Root 6 : 1.898879183163389 Change is -0.000000009845348 Root 7 : 2.122260311018764 Change is -0.000000044748832 Root 8 : 2.135564085565041 Change is -0.000000038945439 Root 9 : 2.296824631348771 Change is -0.000000239063884 Root 10 : 2.315874278282703 Change is -0.000000124761164 Root 11 : 2.332258739808710 Change is -0.000000544703610 Root 12 : 2.396050954904802 Change is -0.000000048570008 Root 13 : 2.508487012519756 Change is -0.000000438785843 Root 14 : 2.523311267965062 Change is -0.000000175599340 Root 15 : 2.588446489528452 Change is -0.000000165241324 Root 16 : 2.787677273249097 Change is -0.000000589921027 Root 17 : 2.820459084782452 Change is -0.000000125346964 Root 18 : 2.853268415327207 Change is -0.000001726718756 Root 19 : 2.938394487947313 Change is -0.000001131030259 Root 20 : 2.981331960772203 Change is -0.000000441035803 Root 21 : 3.074425411195749 Change is -0.000001022416952 Root 22 : 3.258095953683271 Change is -0.000000307440058 Root 23 : 3.297981153332740 Change is -0.000002652872906 Root 24 : 3.325425676844112 Change is -0.000000184760219 Root 25 : 3.333235252962282 Change is -0.000000473877759 Root 26 : 3.340167012523816 Change is -0.000000617695638 Root 27 : 3.406918237857250 Change is -0.000001259462425 Root 28 : 3.465428789050212 Change is -0.000000195246959 Root 29 : 3.474395322235584 Change is -0.000001114653572 Root 30 : 3.528271775033486 Change is -0.000000570564938 Root 31 : 3.545925139316177 Change is -0.000276532922714 Root 32 : 3.562304412122483 Change is -0.000001410232681 Root 33 : 3.580177943612727 Change is -0.000001278644319 Root 34 : 3.600000124155715 Change is -0.000005816426185 Root 35 : 3.617739866287224 Change is -0.000000353550076 Root 36 : 3.635913612830911 Change is -0.000003936357083 Root 37 : 3.687591649176399 Change is -0.000000410476803 Root 38 : 3.733102790530559 Change is -0.000000760283388 Root 39 : 3.749027135022530 Change is -0.000000411290618 Root 40 : 3.811616197424962 Change is -0.000000631799403 Root 41 : 3.876536785732268 Change is -0.000000402386647 Root 42 : 3.926982619415053 Change is -0.000001792346070 Root 43 : 3.947801630999371 Change is -0.000000023507656 Root 44 : 3.954928383606680 Change is -0.000005304860794 Root 45 : 3.956122026228080 Change is -0.000003006038006 Root 46 : 3.965011317163119 Change is -0.000003880600582 Root 47 : 3.971995170698756 Change is -0.000001307886243 Root 48 : 3.993026231380078 Change is -0.000001404083055 Root 49 : 4.010836875437881 Change is -0.000000607871415 Root 50 : 4.028662942876249 Change is -0.000000616169353 Root 51 : 4.119250109738797 Change is -0.000001070269547 Root 52 : 4.151850586203268 Change is -0.000001143760614 Root 53 : 4.190292320631722 Change is -0.000002611019042 Root 54 : 4.211808128769749 Change is -0.000002934041296 Root 55 : 4.282829543402882 Change is -0.000012005534909 Root 56 : 4.340106389142622 Change is -0.000006731417078 Root 57 : 4.342479310895890 Change is -0.295414241417537 Root 58 : 4.343469067118130 Change is -0.000118628092755 Root 59 : 4.374244365700149 Change is -0.000653664007115 Root 60 : 4.407603529870361 Change is -0.007125482409237 Root 61 : 4.430470505500269 Change is -0.000012267871765 Root 62 : 4.526740145233909 Change is -0.000015685276076 Root 63 : 4.538329055218408 Change is -0.000001308778751 Root 64 : 4.559244147775598 Change is -0.000024198970328 Root 65 : 4.618884794981736 Change is -0.000018436444777 Root 66 : 4.637776787167465 Change is 0.000051442933324 Root 67 : 4.648782266854090 Change is -0.000041328117754 Root 68 : 4.650482281922478 Change is -0.000005415092318 Root 69 : 4.703931151910803 Change is -0.000028622138115 Root 70 : 4.733293784993428 Change is -0.000126466010457 Root 71 : 4.777467336806756 Change is -0.000102998991914 Root 72 : 4.805979883611683 Change is -0.000152694964266 Root 73 : 4.815378574269396 Change is -0.001652160112864 Root 74 : 4.868567511394811 Change is -0.000087299568094 Root 75 : 4.882132395284108 Change is -0.000046601616273 Root 76 : 4.895173592514322 Change is -0.000020906859045 Root 77 : 4.907122423165758 Change is -0.000040650109358 Root 78 : 4.945907209899537 Change is -0.000023761924976 Root 79 : 4.965850687868123 Change is -0.000047069784592 Root 80 : 4.989819166204463 Change is -0.000011120738337 Root 81 : 4.996189304303614 Change is -0.000006243946116 Root 82 : 5.017148458940817 Change is -0.000011004605053 Root 83 : 5.032871409535507 Change is -0.000088276780766 Root 84 : 5.069376398465298 Change is -0.000099597302446 Root 85 : 5.103783643480401 Change is -0.000062756786194 Root 86 : 5.131458660509203 Change is -0.000045278628795 Root 87 : 5.141612018667320 Change is -0.000030491493953 Root 88 : 5.161841702995886 Change is -0.000156579849908 Root 89 : 5.170438155364879 Change is -0.000062331253134 Root 90 : 5.217462678731493 Change is -0.000250189563866 Root 91 : 5.247745995904716 Change is -0.000323852134984 Root 92 : 5.258755197268449 Change is -0.000530901454670 Root 93 : 5.267014407095067 Change is -0.000771750970078 Root 94 : 5.286936070009052 Change is -0.000402712350618 Root 95 : 5.300406838715712 Change is -0.000133799368417 Root 96 : 5.326092414919850 Change is -0.000063510995542 Root 97 : 5.327123598315752 Change is -0.000388853607673 Root 98 : 5.350900263773541 Change is -0.000424928126873 Root 99 : 5.363425050218495 Change is -0.000849089272592 Root 100 : 5.373315228107103 Change is -0.000375215570235 Iteration 6 Dimension 584 NMult 1384 CISAX: IP= 4 NPass= 1 NMax= 39. CISAX will form 39 AO SS matrices at one time. NMat= 39 NSing= 39. 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. New state 56 was old state 57 Root 56 not converged, maximum delta is 0.013380496931099 New state 57 was old state 56 Root 57 has converged. Root 58 not converged, maximum delta is 0.005077070453463 Root 59 has converged. Root 60 not converged, maximum delta is 0.001854837246138 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.002306848754104 Root 73 not converged, maximum delta is 0.001859053440333 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.001220475892470 Root 91 not converged, maximum delta is 0.002156418684109 Root 92 not converged, maximum delta is 0.004351746002548 Root 93 not converged, maximum delta is 0.005229389558945 Root 94 not converged, maximum delta is 0.002431475549623 Root 95 not converged, maximum delta is 0.001855938392202 Root 96 not converged, maximum delta is 0.008681511609629 Root 97 not converged, maximum delta is 0.019375590610159 Root 98 not converged, maximum delta is 0.003814791315252 Root 99 not converged, maximum delta is 0.007149330249257 Root 100 not converged, maximum delta is 0.011243341178265 Excitation Energies [eV] at current iteration: Root 1 : 0.077206957081750 Change is -0.000000005207154 Root 2 : 0.214663713120457 Change is -0.000000001511696 Root 3 : 0.665528635378521 Change is -0.000000005272412 Root 4 : 0.984378656623078 Change is -0.000000019937060 Root 5 : 1.805374432479501 Change is -0.000000005898777 Root 6 : 1.898879178904209 Change is -0.000000004259181 Root 7 : 2.122260308059791 Change is -0.000000002958973 Root 8 : 2.135564083677008 Change is -0.000000001888032 Root 9 : 2.296824623702756 Change is -0.000000007646015 Root 10 : 2.315874272486277 Change is -0.000000005796426 Root 11 : 2.332258721082604 Change is -0.000000018726106 Root 12 : 2.396050948533253 Change is -0.000000006371549 Root 13 : 2.508486996759674 Change is -0.000000015760082 Root 14 : 2.523311262325462 Change is -0.000000005639600 Root 15 : 2.588446483997169 Change is -0.000000005531284 Root 16 : 2.787677253999105 Change is -0.000000019249992 Root 17 : 2.820459074639957 Change is -0.000000010142495 Root 18 : 2.853268368664270 Change is -0.000000046662938 Root 19 : 2.938394456756709 Change is -0.000000031190603 Root 20 : 2.981331948906863 Change is -0.000000011865340 Root 21 : 3.074425382306348 Change is -0.000000028889401 Root 22 : 3.258095942783535 Change is -0.000000010899736 Root 23 : 3.297981071189655 Change is -0.000000082143085 Root 24 : 3.325425670580522 Change is -0.000000006263590 Root 25 : 3.333235237054291 Change is -0.000000015907992 Root 26 : 3.340166986312893 Change is -0.000000026210923 Root 27 : 3.406918196737005 Change is -0.000000041120245 Root 28 : 3.465428777317869 Change is -0.000000011732343 Root 29 : 3.474395276282529 Change is -0.000000045953055 Root 30 : 3.528271755204829 Change is -0.000000019828657 Root 31 : 3.545898846016886 Change is -0.000026293299291 Root 32 : 3.562304288345869 Change is -0.000000123776615 Root 33 : 3.580177871160559 Change is -0.000000072452167 Root 34 : 3.599999851032190 Change is -0.000000273123525 Root 35 : 3.617739847947556 Change is -0.000000018339668 Root 36 : 3.635913448169457 Change is -0.000000164661454 Root 37 : 3.687591620411473 Change is -0.000000028764927 Root 38 : 3.733102753408842 Change is -0.000000037121717 Root 39 : 3.749027108187472 Change is -0.000000026835059 Root 40 : 3.811616157450815 Change is -0.000000039974147 Root 41 : 3.876536764059686 Change is -0.000000021672583 Root 42 : 3.926982291262010 Change is -0.000000328153043 Root 43 : 3.947801616013156 Change is -0.000000014986215 Root 44 : 3.954928353091148 Change is -0.000000030515532 Root 45 : 3.956121921819121 Change is -0.000000104408960 Root 46 : 3.965007854971073 Change is -0.000003462192046 Root 47 : 3.971994984579633 Change is -0.000000186119122 Root 48 : 3.993026138868787 Change is -0.000000092511291 Root 49 : 4.010836692013465 Change is -0.000000183424415 Root 50 : 4.028662900032260 Change is -0.000000042843989 Root 51 : 4.119250019987870 Change is -0.000000089750927 Root 52 : 4.151850505183332 Change is -0.000000081019935 Root 53 : 4.190292183561976 Change is -0.000000137069747 Root 54 : 4.211807970708580 Change is -0.000000158061169 Root 55 : 4.282828871463642 Change is -0.000000671939240 Root 56 : 4.316907767148008 Change is -0.025571543747882 Root 57 : 4.340105928997096 Change is -0.000000460145526 Root 58 : 4.343461666908173 Change is -0.000007400209958 Root 59 : 4.374203837008420 Change is -0.000040528691729 Root 60 : 4.407093089068829 Change is -0.000510440801531 Root 61 : 4.430469683471826 Change is -0.000000822028443 Root 62 : 4.526738965858858 Change is -0.000001179375051 Root 63 : 4.538328843196074 Change is -0.000000212022334 Root 64 : 4.559242179737637 Change is -0.000001968037960 Root 65 : 4.618883001317445 Change is -0.000001793664292 Root 66 : 4.637775870951041 Change is -0.000000916216424 Root 67 : 4.648778850839152 Change is -0.000003416014937 Root 68 : 4.650481722118807 Change is -0.000000559803672 Root 69 : 4.703928255872999 Change is -0.000002896037805 Root 70 : 4.733279791649434 Change is -0.000013993343994 Root 71 : 4.777457086542253 Change is -0.000010250264503 Root 72 : 4.805964690658024 Change is -0.000015192953660 Root 73 : 4.815240286427410 Change is -0.000138287841987 Root 74 : 4.868558937591613 Change is -0.000008573803197 Root 75 : 4.882127921852038 Change is -0.000004473432071 Root 76 : 4.895171422557736 Change is -0.000002169956586 Root 77 : 4.907118451645333 Change is -0.000003971520424 Root 78 : 4.945904653778417 Change is -0.000002556121120 Root 79 : 4.965845731883137 Change is -0.000004955984986 Root 80 : 4.989817966452829 Change is -0.000001199751634 Root 81 : 4.996188690532140 Change is -0.000000613771474 Root 82 : 5.017147222290312 Change is -0.000001236650504 Root 83 : 5.032860646815462 Change is -0.000010762720045 Root 84 : 5.069364155623412 Change is -0.000012242841886 Root 85 : 5.103774079049193 Change is -0.000009564431207 Root 86 : 5.131452828719530 Change is -0.000005831789674 Root 87 : 5.141606577093605 Change is -0.000005441573714 Root 88 : 5.161814749892695 Change is -0.000026953103191 Root 89 : 5.170428085581447 Change is -0.000010069783432 Root 90 : 5.217423639568673 Change is -0.000039039162820 Root 91 : 5.247675593820230 Change is -0.000070402084487 Root 92 : 5.258649663642647 Change is -0.000105533625802 Root 93 : 5.266884753819890 Change is -0.000129653275176 Root 94 : 5.286862792062618 Change is -0.000073277946434 Root 95 : 5.300373098836284 Change is -0.000033739879428 Root 96 : 5.326075944345638 Change is -0.000016470574212 Root 97 : 5.327040965715852 Change is -0.000082632599900 Root 98 : 5.350785864019502 Change is -0.000114399754039 Root 99 : 5.363131656936107 Change is -0.000293393282388 Root 100 : 5.373190335265946 Change is -0.000124892841157 Iteration 7 Dimension 600 NMult 1400 CISAX: IP= 4 NPass= 1 NMax= 16. CISAX will form 16 AO SS matrices at one time. NMat= 16 NSing= 16. 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 not converged, maximum delta is 0.003229111699544 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 0.001957176334225 Root 97 not converged, maximum delta is 0.004459670104325 Root 98 not converged, maximum delta is 0.001088271020835 Root 99 not converged, maximum delta is 0.001834773453909 Root 100 not converged, maximum delta is 0.002395866073820 Excitation Energies [eV] at current iteration: Root 1 : 0.077206955518807 Change is -0.000000001562944 Root 2 : 0.214663712458569 Change is -0.000000000661888 Root 3 : 0.665528633091960 Change is -0.000000002286561 Root 4 : 0.984378650248973 Change is -0.000000006374104 Root 5 : 1.805374429764313 Change is -0.000000002715187 Root 6 : 1.898879178172676 Change is -0.000000000731533 Root 7 : 2.122260307175219 Change is -0.000000000884572 Root 8 : 2.135564082930971 Change is -0.000000000746037 Root 9 : 2.296824621832767 Change is -0.000000001869989 Root 10 : 2.315874270990724 Change is -0.000000001495553 Root 11 : 2.332258717770593 Change is -0.000000003312012 Root 12 : 2.396050945903950 Change is -0.000000002629303 Root 13 : 2.508486993731194 Change is -0.000000003028480 Root 14 : 2.523311260946657 Change is -0.000000001378804 Root 15 : 2.588446482483691 Change is -0.000000001513479 Root 16 : 2.787677249866292 Change is -0.000000004132813 Root 17 : 2.820459073060541 Change is -0.000000001579417 Root 18 : 2.853268357173437 Change is -0.000000011490833 Root 19 : 2.938394450237208 Change is -0.000000006519501 Root 20 : 2.981331946744458 Change is -0.000000002162405 Root 21 : 3.074425375445843 Change is -0.000000006860505 Root 22 : 3.258095939777646 Change is -0.000000003005888 Root 23 : 3.297981069836906 Change is -0.000000001352749 Root 24 : 3.325425670295453 Change is -0.000000000285069 Root 25 : 3.333235236351421 Change is -0.000000000702869 Root 26 : 3.340166981434296 Change is -0.000000004878598 Root 27 : 3.406918192901383 Change is -0.000000003835622 Root 28 : 3.465428775443308 Change is -0.000000001874561 Root 29 : 3.474395268748932 Change is -0.000000007533597 Root 30 : 3.528271751757031 Change is -0.000000003447798 Root 31 : 3.545897365500223 Change is -0.000001480516663 Root 32 : 3.562304283623225 Change is -0.000000004722644 Root 33 : 3.580177864862863 Change is -0.000000006297696 Root 34 : 3.599999820017088 Change is -0.000000031015101 Root 35 : 3.617739846122343 Change is -0.000000001825214 Root 36 : 3.635913444235819 Change is -0.000000003933638 Root 37 : 3.687591618173979 Change is -0.000000002237493 Root 38 : 3.733102750722472 Change is -0.000000002686371 Root 39 : 3.749027103050730 Change is -0.000000005136742 Root 40 : 3.811616150784519 Change is -0.000000006666296 Root 41 : 3.876536760872500 Change is -0.000000003187186 Root 42 : 3.926982213092706 Change is -0.000000078169304 Root 43 : 3.947801608076058 Change is -0.000000007937098 Root 44 : 3.954928349143926 Change is -0.000000003947222 Root 45 : 3.956121904561515 Change is -0.000000017257606 Root 46 : 3.965007788657443 Change is -0.000000066313630 Root 47 : 3.971994968562580 Change is -0.000000016017053 Root 48 : 3.993026133302684 Change is -0.000000005566103 Root 49 : 4.010836668808068 Change is -0.000000023205398 Root 50 : 4.028662893550338 Change is -0.000000006481922 Root 51 : 4.119250009634616 Change is -0.000000010353254 Root 52 : 4.151850485665910 Change is -0.000000019517422 Root 53 : 4.190292178066390 Change is -0.000000005495586 Root 54 : 4.211807963781433 Change is -0.000000006927148 Root 55 : 4.282828833098947 Change is -0.000000038364694 Root 56 : 4.315149809317438 Change is -0.001757957830570 Root 57 : 4.340105901682808 Change is -0.000000027314289 Root 58 : 4.343461186536318 Change is -0.000000480371855 Root 59 : 4.374201138366371 Change is -0.000002698642049 Root 60 : 4.407049359485576 Change is -0.000043729583254 Root 61 : 4.430469647389780 Change is -0.000000036082045 Root 62 : 4.526738909178057 Change is -0.000000056680800 Root 63 : 4.538328832683290 Change is -0.000000010512783 Root 64 : 4.559242071555620 Change is -0.000000108182018 Root 65 : 4.618882885165196 Change is -0.000000116152248 Root 66 : 4.637775809002536 Change is -0.000000061948505 Root 67 : 4.648778608357648 Change is -0.000000242481505 Root 68 : 4.650481685638216 Change is -0.000000036480591 Root 69 : 4.703928052081152 Change is -0.000000203791846 Root 70 : 4.733278808986896 Change is -0.000000982662539 Root 71 : 4.777456227294575 Change is -0.000000859247678 Root 72 : 4.805963181877998 Change is -0.000001508780025 Root 73 : 4.815226635737046 Change is -0.000013650690363 Root 74 : 4.868558087579922 Change is -0.000000850011692 Root 75 : 4.882127498255088 Change is -0.000000423596949 Root 76 : 4.895171266263844 Change is -0.000000156293892 Root 77 : 4.907118022635494 Change is -0.000000429009839 Root 78 : 4.945904409712663 Change is -0.000000244065754 Root 79 : 4.965845214653706 Change is -0.000000517229431 Root 80 : 4.989817842211814 Change is -0.000000124241016 Root 81 : 4.996188620891978 Change is -0.000000069640162 Root 82 : 5.017147095295642 Change is -0.000000126994670 Root 83 : 5.032859496727778 Change is -0.000001150087684 Root 84 : 5.069362696834517 Change is -0.000001458788895 Root 85 : 5.103773235339198 Change is -0.000000843709996 Root 86 : 5.131452085555294 Change is -0.000000743164236 Root 87 : 5.141605931759696 Change is -0.000000645333909 Root 88 : 5.161811235451148 Change is -0.000003514441548 Root 89 : 5.170426979773210 Change is -0.000001105808237 Root 90 : 5.217416995207353 Change is -0.000006644361320 Root 91 : 5.247663072808701 Change is -0.000012521011528 Root 92 : 5.258632683805557 Change is -0.000016979837089 Root 93 : 5.266863713191473 Change is -0.000021040628418 Root 94 : 5.286849887435825 Change is -0.000012904626794 Root 95 : 5.300366894569990 Change is -0.000006204266293 Root 96 : 5.326072138655590 Change is -0.000003805690047 Root 97 : 5.327022364459020 Change is -0.000018601256832 Root 98 : 5.350761160188697 Change is -0.000024703830805 Root 99 : 5.363075025319485 Change is -0.000056631616622 Root 100 : 5.373160463780694 Change is -0.000029871485252 Iteration 8 Dimension 606 NMult 1406 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. 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 0.001225672162658 Excitation Energies [eV] at current iteration: Root 1 : 0.077206955378250 Change is -0.000000000140556 Root 2 : 0.214663712291909 Change is -0.000000000166660 Root 3 : 0.665528632558773 Change is -0.000000000533186 Root 4 : 0.984378649016681 Change is -0.000000001232292 Root 5 : 1.805374429516810 Change is -0.000000000247503 Root 6 : 1.898879177906834 Change is -0.000000000265842 Root 7 : 2.122260306961179 Change is -0.000000000214040 Root 8 : 2.135564082833860 Change is -0.000000000097111 Root 9 : 2.296824621099029 Change is -0.000000000733738 Root 10 : 2.315874270694191 Change is -0.000000000296532 Root 11 : 2.332258716825358 Change is -0.000000000945235 Root 12 : 2.396050945453659 Change is -0.000000000450291 Root 13 : 2.508486993010012 Change is -0.000000000721182 Root 14 : 2.523311260521627 Change is -0.000000000425031 Root 15 : 2.588446481887254 Change is -0.000000000596436 Root 16 : 2.787677247905956 Change is -0.000000001960335 Root 17 : 2.820459072858311 Change is -0.000000000202229 Root 18 : 2.853268353981526 Change is -0.000000003191910 Root 19 : 2.938394447082839 Change is -0.000000003154370 Root 20 : 2.981331946076867 Change is -0.000000000667591 Root 21 : 3.074425372604997 Change is -0.000000002840846 Root 22 : 3.258095939435498 Change is -0.000000000342148 Root 23 : 3.297981069511546 Change is -0.000000000325360 Root 24 : 3.325425670220043 Change is -0.000000000075411 Root 25 : 3.333235235923221 Change is -0.000000000428200 Root 26 : 3.340166978728459 Change is -0.000000002705836 Root 27 : 3.406918191743202 Change is -0.000000001158181 Root 28 : 3.465428775337579 Change is -0.000000000105728 Root 29 : 3.474395267220834 Change is -0.000000001528097 Root 30 : 3.528271750897960 Change is -0.000000000859070 Root 31 : 3.545897291907209 Change is -0.000000073593015 Root 32 : 3.562304282350637 Change is -0.000000001272587 Root 33 : 3.580177862542004 Change is -0.000000002320860 Root 34 : 3.599999812080110 Change is -0.000000007936978 Root 35 : 3.617739845398412 Change is -0.000000000723931 Root 36 : 3.635913444007920 Change is -0.000000000227899 Root 37 : 3.687591617282658 Change is -0.000000000891322 Root 38 : 3.733102750124596 Change is -0.000000000597875 Root 39 : 3.749027099505682 Change is -0.000000003545048 Root 40 : 3.811616148824410 Change is -0.000000001960109 Root 41 : 3.876536759348669 Change is -0.000000001523831 Root 42 : 3.926982163442609 Change is -0.000000049650097 Root 43 : 3.947801605966278 Change is -0.000000002109780 Root 44 : 3.954928346667206 Change is -0.000000002476720 Root 45 : 3.956121901255961 Change is -0.000000003305553 Root 46 : 3.965007787974851 Change is -0.000000000682593 Root 47 : 3.971994950567698 Change is -0.000000017994882 Root 48 : 3.993026131522982 Change is -0.000000001779702 Root 49 : 4.010836658606312 Change is -0.000000010201755 Root 50 : 4.028662891395521 Change is -0.000000002154818 Root 51 : 4.119250007193826 Change is -0.000000002440789 Root 52 : 4.151850478858157 Change is -0.000000006807753 Root 53 : 4.190292177811550 Change is -0.000000000254839 Root 54 : 4.211807963523881 Change is -0.000000000257552 Root 55 : 4.282828832695716 Change is -0.000000000403231 Root 56 : 4.315043475604396 Change is -0.000106333713042 Root 57 : 4.340105901181601 Change is -0.000000000501207 Root 58 : 4.343461182534871 Change is -0.000000004001446 Root 59 : 4.374201110233835 Change is -0.000000028132537 Root 60 : 4.407049224377729 Change is -0.000000135107847 Root 61 : 4.430469646669137 Change is -0.000000000720644 Root 62 : 4.526738908553924 Change is -0.000000000624133 Root 63 : 4.538328832483493 Change is -0.000000000199798 Root 64 : 4.559242070654354 Change is -0.000000000901266 Root 65 : 4.618882883340851 Change is -0.000000001824345 Root 66 : 4.637775808111603 Change is -0.000000000890933 Root 67 : 4.648778606662026 Change is -0.000000001695622 Root 68 : 4.650481685284553 Change is -0.000000000353663 Root 69 : 4.703928046667693 Change is -0.000000005413459 Root 70 : 4.733278786593732 Change is -0.000000022393164 Root 71 : 4.777456207238023 Change is -0.000000020056552 Root 72 : 4.805963152770437 Change is -0.000000029107562 Root 73 : 4.815226449336992 Change is -0.000000186400055 Root 74 : 4.868558075543024 Change is -0.000000012036898 Root 75 : 4.882127465383133 Change is -0.000000032871956 Root 76 : 4.895171262107822 Change is -0.000000004156022 Root 77 : 4.907118006473225 Change is -0.000000016162268 Root 78 : 4.945904392016130 Change is -0.000000017696533 Root 79 : 4.965845177578040 Change is -0.000000037075666 Root 80 : 4.989817833934814 Change is -0.000000008277000 Root 81 : 4.996188613434868 Change is -0.000000007457110 Root 82 : 5.017147086662214 Change is -0.000000008633429 Root 83 : 5.032859428982249 Change is -0.000000067745529 Root 84 : 5.069362556072276 Change is -0.000000140762241 Root 85 : 5.103773122372869 Change is -0.000000112966329 Root 86 : 5.131452040684682 Change is -0.000000044870612 Root 87 : 5.141605889552157 Change is -0.000000042207539 Root 88 : 5.161810662905614 Change is -0.000000572545533 Root 89 : 5.170426868979592 Change is -0.000000110793618 Root 90 : 5.217416146951457 Change is -0.000000848255896 Root 91 : 5.247661941009253 Change is -0.000001131799449 Root 92 : 5.258630952046621 Change is -0.000001731758937 Root 93 : 5.266861800143128 Change is -0.000001913048345 Root 94 : 5.286848743168547 Change is -0.000001144267277 Root 95 : 5.300366303902977 Change is -0.000000590667013 Root 96 : 5.326071300394922 Change is -0.000000838260668 Root 97 : 5.327018324579141 Change is -0.000004039879879 Root 98 : 5.350756550682656 Change is -0.000004609506042 Root 99 : 5.363065536161176 Change is -0.000009489158310 Root 100 : 5.373154853674645 Change is -0.000005610106049 Iteration 9 Dimension 607 NMult 1407 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 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.077206955361446 Change is -0.000000000016805 Root 2 : 0.214663712256497 Change is -0.000000000035412 Root 3 : 0.665528632553518 Change is -0.000000000005256 Root 4 : 0.984378648967575 Change is -0.000000000049106 Root 5 : 1.805374429505772 Change is -0.000000000011038 Root 6 : 1.898879177806076 Change is -0.000000000100758 Root 7 : 2.122260306789078 Change is -0.000000000172101 Root 8 : 2.135564082791917 Change is -0.000000000041943 Root 9 : 2.296824621059149 Change is -0.000000000039880 Root 10 : 2.315874270511376 Change is -0.000000000182816 Root 11 : 2.332258716488405 Change is -0.000000000336952 Root 12 : 2.396050945249745 Change is -0.000000000203914 Root 13 : 2.508486992998876 Change is -0.000000000011137 Root 14 : 2.523311260488868 Change is -0.000000000032759 Root 15 : 2.588446481883964 Change is -0.000000000003290 Root 16 : 2.787677247880195 Change is -0.000000000025761 Root 17 : 2.820459072858304 Change is -0.000000000000007 Root 18 : 2.853268353173643 Change is -0.000000000807883 Root 19 : 2.938394446837058 Change is -0.000000000245781 Root 20 : 2.981331945977285 Change is -0.000000000099582 Root 21 : 3.074425371481195 Change is -0.000000001123802 Root 22 : 3.258095939071225 Change is -0.000000000364273 Root 23 : 3.297981069297213 Change is -0.000000000214333 Root 24 : 3.325425670215784 Change is -0.000000000004259 Root 25 : 3.333235235851377 Change is -0.000000000071844 Root 26 : 3.340166977969385 Change is -0.000000000759074 Root 27 : 3.406918191725209 Change is -0.000000000017993 Root 28 : 3.465428775336547 Change is -0.000000000001032 Root 29 : 3.474395266856776 Change is -0.000000000364059 Root 30 : 3.528271750851987 Change is -0.000000000045974 Root 31 : 3.545897291427432 Change is -0.000000000479776 Root 32 : 3.562304282325737 Change is -0.000000000024900 Root 33 : 3.580177862508718 Change is -0.000000000033285 Root 34 : 3.599999811968993 Change is -0.000000000111117 Root 35 : 3.617739845334273 Change is -0.000000000064140 Root 36 : 3.635913443937848 Change is -0.000000000070072 Root 37 : 3.687591617149349 Change is -0.000000000133309 Root 38 : 3.733102750117785 Change is -0.000000000006811 Root 39 : 3.749027099156386 Change is -0.000000000349295 Root 40 : 3.811616148755988 Change is -0.000000000068423 Root 41 : 3.876536759341069 Change is -0.000000000007600 Root 42 : 3.926982154177042 Change is -0.000000009265567 Root 43 : 3.947801605886490 Change is -0.000000000079787 Root 44 : 3.954928346526511 Change is -0.000000000140695 Root 45 : 3.956121900959187 Change is -0.000000000296774 Root 46 : 3.965007787937153 Change is -0.000000000037698 Root 47 : 3.971994945837038 Change is -0.000000004730659 Root 48 : 3.993026131340569 Change is -0.000000000182414 Root 49 : 4.010836657486704 Change is -0.000000001119609 Root 50 : 4.028662891332938 Change is -0.000000000062583 Root 51 : 4.119250007163335 Change is -0.000000000030492 Root 52 : 4.151850478851603 Change is -0.000000000006554 Root 53 : 4.190292177810974 Change is -0.000000000000576 Root 54 : 4.211807963519106 Change is -0.000000000004776 Root 55 : 4.282828832686040 Change is -0.000000000009676 Root 56 : 4.315043472342613 Change is -0.000000003261783 Root 57 : 4.340105901134458 Change is -0.000000000047142 Root 58 : 4.343461182520981 Change is -0.000000000013890 Root 59 : 4.374201109998524 Change is -0.000000000235310 Root 60 : 4.407049221630999 Change is -0.000000002746730 Root 61 : 4.430469646660066 Change is -0.000000000009071 Root 62 : 4.526738908531772 Change is -0.000000000022153 Root 63 : 4.538328832477363 Change is -0.000000000006130 Root 64 : 4.559242069276378 Change is -0.000000001377977 Root 65 : 4.618882882606332 Change is -0.000000000734520 Root 66 : 4.637775807717889 Change is -0.000000000393713 Root 67 : 4.648778606331907 Change is -0.000000000330118 Root 68 : 4.650481685157438 Change is -0.000000000127115 Root 69 : 4.703928046117341 Change is -0.000000000550351 Root 70 : 4.733278781278087 Change is -0.000000005315645 Root 71 : 4.777456207151734 Change is -0.000000000086289 Root 72 : 4.805963152770419 Change is -0.000000000000017 Root 73 : 4.815226449218998 Change is -0.000000000117994 Root 74 : 4.868558075523486 Change is -0.000000000019537 Root 75 : 4.882127465378819 Change is -0.000000000004314 Root 76 : 4.895171261585951 Change is -0.000000000521872 Root 77 : 4.907118006454803 Change is -0.000000000018422 Root 78 : 4.945904391417154 Change is -0.000000000598976 Root 79 : 4.965845177561969 Change is -0.000000000016071 Root 80 : 4.989817833909503 Change is -0.000000000025311 Root 81 : 4.996188613340886 Change is -0.000000000093982 Root 82 : 5.017147086660380 Change is -0.000000000001834 Root 83 : 5.032859428901300 Change is -0.000000000080950 Root 84 : 5.069362551619558 Change is -0.000000004452718 Root 85 : 5.103773116288352 Change is -0.000000006084517 Root 86 : 5.131452040079811 Change is -0.000000000604870 Root 87 : 5.141605886609015 Change is -0.000000002943142 Root 88 : 5.161810635478313 Change is -0.000000027427302 Root 89 : 5.170426868934281 Change is -0.000000000045311 Root 90 : 5.217416122957615 Change is -0.000000023993843 Root 91 : 5.247661791900473 Change is -0.000000149108779 Root 92 : 5.258630878253636 Change is -0.000000073792985 Root 93 : 5.266861769002689 Change is -0.000000031140439 Root 94 : 5.286848673092551 Change is -0.000000070075996 Root 95 : 5.300366296701890 Change is -0.000000007201087 Root 96 : 5.326071300342345 Change is -0.000000000052578 Root 97 : 5.327018144363220 Change is -0.000000180215921 Root 98 : 5.350756540368701 Change is -0.000000010313953 Root 99 : 5.363065063517511 Change is -0.000000472643665 Root 100 : 5.373153622646369 Change is -0.000001231028276 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0516 0.0053 0.2531 0.0001 2 0.0676 -0.1802 0.0024 0.0002 3 0.0697 0.0112 -0.1449 0.0004 4 -0.2410 -0.2631 -0.2796 0.0050 5 0.4787 -0.2885 0.0866 0.0141 6 0.2999 0.1104 0.7562 0.0314 7 -0.0521 -0.2085 -0.1071 0.0030 8 -0.1170 -0.1314 -0.1272 0.0025 9 0.0242 0.4510 0.1932 0.0136 10 0.0397 -0.3263 -0.1185 0.0069 11 -0.0171 -0.3749 -0.1251 0.0089 12 0.1025 -0.1139 -0.2648 0.0055 13 -0.2382 0.0252 0.1544 0.0050 14 0.0578 -0.0306 0.3238 0.0067 15 0.1217 0.0598 -0.2515 0.0052 16 0.2499 0.0752 -0.0730 0.0050 17 -0.0435 0.1195 0.0951 0.0017 18 -0.0020 0.1415 0.2418 0.0055 19 0.2181 0.2363 -0.3252 0.0151 20 0.1519 -0.3338 0.0731 0.0102 21 -0.2091 0.0745 1.0812 0.0918 22 0.1736 0.2094 0.4935 0.0253 23 -0.2873 0.4435 0.2286 0.0268 24 -0.0913 -0.0276 -0.1145 0.0018 25 -0.3894 0.0101 -0.1217 0.0136 26 -0.0413 0.0097 -0.0085 0.0002 27 0.0384 -0.0896 -0.2856 0.0076 28 0.3312 0.3201 -0.0736 0.0185 29 -0.3892 -0.1540 -0.2934 0.0222 30 -0.2154 -0.0257 -0.1520 0.0061 31 -0.0010 -0.0004 -0.0006 0.0000 32 -0.0003 0.0151 -0.0052 0.0000 33 0.0006 -0.7727 0.2290 0.0570 34 -0.0060 0.1774 -0.0598 0.0031 35 -0.0443 0.2244 -0.0838 0.0053 36 0.0338 -0.2782 -0.3611 0.0186 37 0.1229 -0.1834 0.1927 0.0078 38 0.1834 0.4132 0.0076 0.0187 39 0.0989 0.0004 0.0346 0.0010 40 -0.0883 1.2707 -0.3278 0.1615 41 0.2001 0.5477 0.0086 0.0323 42 -0.1016 -0.1198 -0.0062 0.0024 43 0.0289 -0.0723 -0.0157 0.0006 44 0.0718 0.0713 0.0743 0.0015 45 -0.1515 -0.1411 -0.0818 0.0048 46 0.1089 0.0902 -0.0146 0.0020 47 0.1881 0.1707 -0.0298 0.0064 48 -0.1256 1.2452 -0.3221 0.1634 49 0.2466 0.3081 0.0083 0.0153 50 0.0355 -0.1251 0.0466 0.0019 51 0.1129 -0.4796 0.4995 0.0497 52 0.2707 -0.1652 0.0495 0.0105 53 -0.3534 0.1509 -0.1078 0.0164 54 0.2046 -0.1486 -0.5589 0.0388 55 -0.0935 -0.0526 0.8847 0.0833 56 -0.0001 0.0001 -0.0002 0.0000 57 -0.0087 0.0093 0.0821 0.0007 58 -0.1763 -0.1203 0.3882 0.0209 59 -0.0496 -0.4691 -0.8025 0.0929 60 0.0008 0.0003 -0.0002 0.0000 61 0.1441 0.1019 -0.1179 0.0049 62 -0.1411 0.7946 -0.6501 0.1191 63 -0.0600 -0.2249 -0.0286 0.0061 64 -0.1811 -0.5919 -0.2327 0.0489 65 -0.2280 0.1055 0.4046 0.0257 66 0.2497 -0.1166 -0.2778 0.0174 67 0.0483 -0.0853 -0.5562 0.0363 68 -0.0005 0.1102 -0.2114 0.0065 69 0.0096 -0.0663 0.1752 0.0041 70 0.2292 -0.0427 0.3212 0.0183 71 0.1669 0.0854 0.0550 0.0045 72 0.0531 0.4058 -0.1095 0.0211 73 -0.3199 -0.5768 -0.7317 0.1145 74 -0.0089 -0.0262 -0.0020 0.0001 75 -0.0394 -0.1433 0.1174 0.0043 76 0.0517 -0.1163 0.5223 0.0347 77 0.1421 0.0345 -0.3804 0.0200 78 -0.0513 -0.2126 -0.3291 0.0189 79 -0.2586 -0.2586 0.0373 0.0164 80 0.0752 -0.0611 -0.1972 0.0059 81 -0.0616 0.0454 -0.0517 0.0010 82 0.0381 0.0449 0.0153 0.0005 83 -0.1047 0.0194 0.0623 0.0019 84 -0.1078 0.2339 0.3461 0.0231 85 -0.0457 0.0837 0.1389 0.0035 86 -0.1490 0.0430 0.1421 0.0056 87 -0.1800 0.0899 -0.1169 0.0068 88 0.2788 -0.1261 0.0100 0.0119 89 0.3646 0.0550 0.2072 0.0227 90 0.1660 0.2309 0.1052 0.0118 91 0.3437 0.0639 -0.1594 0.0190 92 -0.0785 0.0301 -0.1335 0.0032 93 0.0153 -0.1726 0.0277 0.0040 94 0.2040 0.0242 -0.0237 0.0055 95 0.1904 -0.0806 -0.0222 0.0056 96 -0.0717 -0.0599 -0.0356 0.0013 97 0.0538 -0.1481 -0.1197 0.0051 98 0.1651 -0.0949 0.0749 0.0055 99 -0.0549 0.1993 0.1772 0.0097 100 0.2373 0.0114 0.1577 0.0107 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0083 -0.0051 0.0132 0.0636 2 -0.0002 -0.0060 0.0068 0.0070 3 0.0021 0.0020 -0.0019 0.0003 4 0.0068 -0.0081 -0.0172 0.0075 5 -0.0300 0.0046 0.0328 0.0201 6 -0.0156 0.0060 -0.0009 0.0027 7 -0.0028 -0.0052 0.0096 0.0011 8 0.0038 0.0053 -0.0047 0.0005 9 -0.0063 -0.0128 -0.0014 0.0016 10 -0.0029 0.0062 0.0096 0.0011 11 0.0058 0.0089 0.0023 0.0009 12 -0.0006 0.0060 0.0079 0.0007 13 0.0163 0.0003 -0.0057 0.0021 14 0.0036 0.0008 -0.0088 0.0007 15 0.0082 -0.0051 0.0108 0.0015 16 -0.0132 -0.0013 0.0103 0.0018 17 0.0001 -0.0002 0.0000 0.0000 18 -0.0007 -0.0050 -0.0322 0.0068 19 -0.0037 0.0044 0.0146 0.0015 20 0.0031 -0.0076 0.0122 0.0013 21 0.0057 -0.0072 -0.0720 0.0311 22 -0.0068 -0.0072 -0.0184 0.0024 23 0.0182 -0.0328 -0.0229 0.0106 24 0.0019 0.0033 0.0070 0.0003 25 0.0110 0.0117 -0.0032 0.0015 26 0.0011 0.0006 -0.0007 0.0000 27 0.0001 0.0098 0.0112 0.0012 28 -0.0063 -0.0056 0.0023 0.0004 29 0.0134 -0.0012 0.0146 0.0021 30 -0.0049 -0.0063 -0.0031 0.0004 31 -0.0001 0.0000 -0.0001 0.0000 32 -0.0001 -0.0011 0.0004 0.0000 33 -0.0068 0.0515 -0.0279 0.0176 34 -0.0013 -0.0122 0.0044 0.0009 35 0.0067 -0.0136 0.0105 0.0017 36 -0.0014 0.0117 0.0217 0.0030 37 -0.0104 -0.0019 -0.0142 0.0015 38 -0.0036 -0.0298 0.0085 0.0047 39 -0.0263 -0.0066 -0.0143 0.0046 40 0.0078 -0.1134 0.0410 0.0695 41 -0.0034 -0.0492 0.0101 0.0119 42 0.0055 0.0105 0.0009 0.0007 43 -0.0086 0.0188 0.0013 0.0020 44 -0.0116 -0.0112 -0.0214 0.0033 45 0.0051 0.0017 0.0192 0.0018 46 -0.0072 -0.0115 0.0059 0.0010 47 -0.0129 -0.0214 0.0113 0.0034 48 -0.0009 -0.1066 0.0292 0.0555 49 -0.0175 -0.0262 -0.0048 0.0046 50 -0.0017 0.0128 -0.0127 0.0015 51 0.0067 0.0432 -0.0495 0.0192 52 -0.0126 -0.0103 -0.0083 0.0015 53 0.0141 -0.0198 0.0133 0.0033 54 -0.0033 -0.0004 0.0512 0.0113 55 0.0058 -0.0134 -0.0761 0.0254 56 0.0000 0.0000 0.0000 0.0000 57 -0.0004 -0.0082 0.0089 0.0006 58 0.0133 -0.0003 -0.0381 0.0068 59 0.0082 0.0305 0.0575 0.0179 60 -0.0001 -0.0001 0.0000 0.0000 61 0.0043 -0.0130 0.0087 0.0011 62 -0.0047 -0.0658 0.0458 0.0258 63 -0.0046 0.0158 0.0008 0.0011 64 0.0081 0.0542 0.0184 0.0133 65 0.0247 -0.0058 -0.0469 0.0112 66 -0.0236 0.0061 0.0359 0.0074 67 0.0024 0.0195 0.0499 0.0112 68 0.0014 -0.0260 0.0425 0.0097 69 -0.0025 0.0079 -0.0232 0.0023 70 -0.0092 0.0202 -0.0325 0.0059 71 -0.0182 -0.0014 -0.0020 0.0013 72 -0.0114 -0.0374 0.0200 0.0073 73 0.0326 0.0345 0.0516 0.0185 74 -0.0039 -0.0020 -0.0063 0.0002 75 0.0202 0.0071 -0.0134 0.0024 76 0.0088 0.0132 -0.0433 0.0079 77 -0.0132 -0.0067 0.0358 0.0056 78 0.0161 0.0272 0.0279 0.0065 79 0.0245 0.0368 -0.0096 0.0075 80 -0.0080 -0.0111 0.0310 0.0042 81 0.0048 -0.0256 0.0274 0.0052 82 -0.0028 -0.0072 0.0008 0.0002 83 0.0128 -0.0106 0.0015 0.0010 84 0.0094 -0.0191 -0.0404 0.0075 85 -0.0088 -0.0107 -0.0237 0.0027 86 0.0030 0.0004 -0.0155 0.0009 87 0.0147 -0.0028 0.0007 0.0008 88 -0.0256 0.0086 0.0084 0.0028 89 -0.0266 -0.0063 -0.0194 0.0039 90 -0.0161 -0.0219 -0.0135 0.0032 91 -0.0285 -0.0157 0.0157 0.0045 92 0.0089 0.0008 0.0135 0.0009 93 -0.0128 0.0115 -0.0023 0.0010 94 -0.0163 -0.0013 -0.0015 0.0009 95 -0.0190 0.0048 0.0026 0.0013 96 0.0093 0.0052 -0.0035 0.0004 97 -0.0066 0.0104 0.0089 0.0008 98 -0.0265 0.0011 -0.0124 0.0029 99 0.0080 -0.0130 -0.0132 0.0014 100 -0.0286 0.0017 -0.0020 0.0028 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.2704 -1.0396 0.9633 2 0.6920 0.4792 0.2638 3 0.2187 -0.2965 0.2512 4 0.1042 0.2415 -0.2615 5 -0.5401 0.4362 -0.5632 6 0.0221 0.2304 -0.1229 7 0.0363 -0.2564 -0.4216 8 -0.1083 0.7017 0.7811 9 0.1344 0.2219 -0.1116 10 -0.1837 0.0022 -0.3080 11 -0.2707 -0.2101 0.0699 12 -0.5140 0.0006 0.1794 13 -0.0521 0.0319 0.1026 14 -0.1245 0.0399 0.2631 15 0.1421 -0.3882 0.2208 16 -0.2209 -0.6434 0.4342 17 -0.0517 -0.0783 0.0626 18 2.1109 0.6254 0.2913 19 -0.8423 0.4126 -0.2412 20 0.2353 -0.2229 -0.3022 21 1.0536 0.3905 0.0434 22 0.4969 -0.2008 0.2472 23 0.7746 -0.0561 -0.1981 24 -0.2560 -0.0296 0.1084 25 -0.5963 -0.2008 0.3438 26 -0.0493 -0.0204 0.0317 27 -0.2392 0.0023 0.0859 28 0.0832 0.0115 0.0604 29 -0.4560 -0.1276 -0.0332 30 -0.2160 -0.1096 0.1016 31 -0.0008 -0.0004 0.0012 32 -0.0057 -0.0087 -0.0039 33 0.2333 0.2632 0.4236 34 -0.0561 -0.0493 -0.0641 35 -0.0942 -0.0105 -0.1948 36 -0.1331 -0.2439 0.0619 37 0.1652 -0.1999 -0.3012 38 0.1206 0.1646 0.0997 39 -0.4310 -0.0954 0.6341 40 0.1120 0.1545 -0.3840 41 0.0675 -0.0127 -0.2403 42 0.0480 -0.0019 0.0683 43 -0.3798 -0.0567 -0.7555 44 0.4913 0.1676 -0.4596 45 0.5097 -0.0910 0.0331 46 0.1124 -0.0714 -0.0591 47 0.1954 -0.1210 -0.1255 48 -0.2014 -0.0693 -0.5626 49 -0.0795 -0.0685 -0.2052 50 -0.1427 0.0509 0.1529 51 0.1215 0.1711 0.0174 52 -0.3912 -0.0013 0.1555 53 0.3278 -0.1752 0.0623 54 0.7566 -0.0649 0.2146 55 -0.2829 0.3358 0.0091 56 0.0000 -0.0002 0.0003 57 -0.0766 -0.0493 -0.0232 58 -0.2662 0.1163 -0.0694 59 0.1756 -0.4363 0.3820 60 0.0001 0.0000 -0.0002 61 0.2956 0.1588 0.1275 62 0.5942 -0.2695 -0.4287 63 0.0741 0.0563 0.1266 64 0.1199 -0.1266 0.3050 65 -0.2202 0.2180 -0.1107 66 0.1982 -0.1603 0.0428 67 0.1239 -0.4101 0.2074 68 0.0692 -0.2698 -0.0840 69 0.0377 0.2335 -0.1306 70 -0.1536 -0.2018 0.4165 71 -0.0526 -0.0471 0.2178 72 0.0581 -0.0057 -0.2567 73 0.0803 -0.5149 0.4868 74 -0.0334 -0.1797 -0.0790 75 0.1607 0.1369 0.1600 76 0.1902 0.2226 0.0570 77 0.0007 -0.1003 0.0917 78 -0.0283 -0.3083 0.0281 79 -0.1062 -0.1611 0.0615 80 -0.0848 -0.1611 0.0904 81 0.0599 -0.1168 -0.1427 82 0.0153 0.0169 -0.0117 83 -0.0129 0.0147 -0.0439 84 0.3802 0.0820 -0.3246 85 0.3198 0.2307 -0.1163 86 0.0322 0.0339 -0.1122 87 -0.0527 0.0121 -0.1368 88 -0.2071 -0.2046 0.0861 89 0.0732 0.0402 0.0425 90 -0.0621 0.2383 0.0118 91 0.0426 -0.0894 -0.1451 92 -0.0118 -0.0124 -0.0199 93 0.1682 -0.0472 0.0790 94 0.0963 -0.1073 0.0121 95 -0.0980 0.0091 0.2031 96 -0.0330 -0.0065 0.0162 97 0.2638 -0.0304 0.2226 98 0.4540 0.1362 0.0133 99 0.0413 0.0043 -0.0781 100 -0.2758 -0.0423 0.0209 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0023 0.0053 0.0128 1686.3262 2 -0.0001 -0.0029 0.0018 -36.2450 3 0.0005 -0.0006 -0.0005 -5.9134 4 0.0007 -0.0019 0.0045 21.2292 5 0.0162 0.0020 -0.0185 -0.9684 6 -0.0003 0.0014 0.0001 3.8449 7 -0.0001 0.0013 -0.0041 -8.5189 8 -0.0004 0.0037 -0.0037 -1.0454 9 -0.0008 -0.0028 0.0002 -9.8226 10 0.0005 0.0000 -0.0030 -6.7310 11 -0.0016 -0.0019 0.0002 -9.0149 12 0.0003 0.0000 0.0014 4.6771 13 -0.0008 0.0000 -0.0006 -3.6285 14 -0.0004 0.0000 -0.0023 -6.9307 15 0.0012 0.0020 0.0024 13.6694 16 0.0029 0.0009 0.0045 18.9958 17 0.0000 0.0000 0.0000 0.0133 18 -0.0016 -0.0032 -0.0094 -31.7078 19 0.0031 0.0018 -0.0035 3.0974 20 0.0007 0.0017 -0.0037 -2.7516 21 0.0060 -0.0028 -0.0031 0.1635 22 -0.0034 0.0014 -0.0045 -12.7964 23 0.0141 0.0018 0.0045 39.7611 24 -0.0005 -0.0001 0.0008 0.3058 25 -0.0066 -0.0023 -0.0011 -19.2965 26 -0.0001 0.0000 0.0000 -0.1722 27 0.0000 0.0000 0.0010 1.8207 28 -0.0005 -0.0001 0.0001 -0.8343 29 -0.0061 0.0001 -0.0005 -11.8603 30 0.0011 0.0007 -0.0003 2.6143 31 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0000 0.0147 33 -0.0016 0.0135 -0.0118 0.2569 34 0.0001 0.0006 -0.0003 0.7054 35 -0.0006 0.0001 -0.0020 -4.4952 36 0.0002 -0.0028 0.0013 -2.3272 37 -0.0017 0.0004 0.0043 5.1139 38 -0.0004 -0.0049 0.0008 -7.7099 39 0.0114 0.0006 -0.0091 4.9596 40 0.0009 -0.0175 -0.0157 -54.5019 41 -0.0002 0.0006 -0.0024 -3.3717 42 0.0003 0.0000 0.0001 0.4963 43 0.0033 -0.0011 -0.0010 2.0383 44 -0.0057 -0.0019 0.0098 3.6921 45 0.0026 -0.0002 0.0006 5.0164 46 -0.0008 0.0008 -0.0003 -0.5380 47 -0.0025 0.0026 -0.0014 -2.1794 48 0.0002 0.0074 -0.0164 -14.2011 49 0.0014 0.0018 0.0010 6.6579 50 0.0002 0.0007 -0.0019 -1.6683 51 0.0008 0.0074 -0.0009 11.4390 52 0.0049 0.0000 -0.0013 5.6430 53 0.0046 0.0035 0.0008 13.6760 54 -0.0025 0.0000 0.0110 12.9177 55 -0.0016 -0.0045 -0.0007 -10.2621 56 0.0000 0.0000 0.0000 0.0000 57 0.0000 0.0004 -0.0002 0.3375 58 -0.0035 0.0000 0.0026 -1.3735 59 0.0014 -0.0133 0.0220 14.7761 60 0.0000 0.0000 0.0000 0.0000 61 0.0013 -0.0021 0.0011 0.4573 62 -0.0028 0.0177 -0.0196 -6.6173 63 -0.0003 0.0009 0.0001 0.9288 64 0.0010 -0.0069 0.0056 -0.3774 65 -0.0054 -0.0013 0.0052 -2.0694 66 -0.0047 -0.0010 0.0015 -5.7177 67 0.0003 -0.0080 0.0103 3.6724 68 0.0001 0.0070 -0.0036 4.9021 69 -0.0001 0.0019 0.0030 6.5277 70 0.0014 -0.0041 -0.0136 -21.9735 71 0.0010 0.0001 -0.0004 0.7803 72 -0.0007 0.0002 -0.0051 -7.4629 73 0.0026 -0.0177 0.0251 13.2923 74 0.0001 0.0004 0.0005 1.3166 75 0.0033 0.0010 -0.0021 2.7433 76 0.0017 0.0029 -0.0025 2.7865 77 0.0000 0.0007 0.0033 5.1597 78 -0.0005 -0.0084 0.0008 -10.4436 79 -0.0026 -0.0059 -0.0006 -11.7868 80 0.0007 0.0018 0.0028 6.7681 81 0.0003 0.0030 -0.0039 -0.8204 82 0.0000 -0.0001 0.0000 -0.2219 83 -0.0002 -0.0002 -0.0001 -0.4929 84 0.0036 -0.0016 0.0131 19.1431 85 -0.0028 -0.0025 0.0028 -3.1659 86 0.0001 0.0000 0.0017 2.3065 87 -0.0008 0.0000 -0.0001 -1.1206 88 0.0053 -0.0018 0.0007 5.3038 89 -0.0020 -0.0003 -0.0008 -3.7549 90 0.0010 -0.0052 -0.0002 -5.3745 91 -0.0012 0.0014 -0.0023 -2.5468 92 -0.0001 0.0000 -0.0003 -0.4677 93 -0.0021 -0.0005 -0.0002 -3.4989 94 -0.0016 0.0001 0.0000 -1.7656 95 0.0019 0.0000 0.0005 2.9478 96 -0.0003 0.0000 -0.0001 -0.4790 97 -0.0017 -0.0003 0.0020 -0.0808 98 -0.0120 0.0001 -0.0002 -14.4407 99 0.0003 -0.0001 0.0010 1.5640 100 0.0079 -0.0001 0.0000 9.2866 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0140 -0.0055 0.2438 -52.8792 2 0.0468 -0.0864 0.0006 9.1798 3 0.0153 -0.0033 -0.0364 5.7613 4 -0.0251 -0.0635 0.0731 3.6578 5 -0.2585 -0.1258 -0.0488 102.0980 6 0.0066 0.0254 -0.0929 14.3512 7 -0.0019 0.0535 0.0452 -22.8007 8 0.0127 -0.0922 -0.0994 42.1771 9 0.0033 0.1001 -0.0216 -19.2795 10 -0.0073 -0.0007 0.0365 -6.7127 11 0.0046 0.0788 -0.0088 -17.5891 12 -0.0527 -0.0001 -0.0475 23.6394 13 0.0124 0.0008 0.0158 -6.8480 14 -0.0072 -0.0012 0.0852 -18.0943 15 0.0173 -0.0232 -0.0555 14.4846 16 -0.0552 -0.0484 -0.0317 31.8971 17 0.0022 -0.0094 0.0060 0.2736 18 -0.0042 0.0885 0.0704 -36.4813 19 -0.1837 0.0975 0.0784 1.8351 20 0.0357 0.0744 -0.0221 -20.7583 21 -0.2203 0.0291 0.0470 33.9998 22 0.0862 -0.0420 0.1220 -39.1742 23 -0.2226 -0.0249 -0.0453 69.0103 24 0.0234 0.0008 -0.0124 -2.7734 25 0.2322 -0.0020 -0.0418 -44.3968 26 0.0020 -0.0002 -0.0003 -0.3699 27 -0.0092 -0.0002 -0.0245 7.9939 28 0.0276 0.0037 -0.0044 -6.3192 29 0.1775 0.0196 0.0097 -48.7682 30 0.0465 0.0028 -0.0154 -7.9945 31 0.0000 0.0000 0.0000 -0.0001 32 0.0000 -0.0001 0.0000 0.0258 33 0.0001 -0.2033 0.0970 25.0346 34 0.0003 -0.0087 0.0038 1.0775 35 0.0042 -0.0023 0.0163 -4.2799 36 -0.0045 0.0678 -0.0224 -9.6639 37 0.0203 0.0367 -0.0580 0.2525 38 0.0221 0.0680 0.0008 -21.4270 39 -0.0426 0.0000 0.0219 4.8911 40 -0.0099 0.1963 0.1259 -73.6114 41 0.0135 -0.0070 -0.0021 -1.0514 42 -0.0049 0.0002 -0.0004 1.1940 43 -0.0110 0.0041 0.0118 -1.1703 44 0.0353 0.0119 -0.0342 -3.0793 45 -0.0772 0.0128 -0.0027 15.8175 46 0.0122 -0.0064 0.0009 -1.5713 47 0.0367 -0.0207 0.0037 -4.6743 48 0.0253 -0.0864 0.1812 -28.3188 49 -0.0196 -0.0211 -0.0017 9.9971 50 -0.0051 -0.0064 0.0071 1.0178 51 0.0137 -0.0821 0.0087 14.0628 52 -0.1059 0.0002 0.0077 23.0950 53 -0.1158 -0.0264 -0.0067 35.1189 54 0.1548 0.0096 -0.1199 -10.4995 55 0.0265 -0.0177 0.0080 -3.9687 56 0.0000 0.0000 0.0000 0.0000 57 0.0007 -0.0005 -0.0019 0.4004 58 0.0469 -0.0140 -0.0270 -1.4137 59 -0.0087 0.2047 -0.3065 26.0688 60 0.0000 0.0000 0.0000 0.0000 61 0.0426 0.0162 -0.0150 -10.3082 62 -0.0838 -0.2142 0.2787 4.5609 63 -0.0044 -0.0127 -0.0036 4.8880 64 -0.0217 0.0750 -0.0710 4.1782 65 0.0502 0.0230 -0.0448 -6.6999 66 0.0495 0.0187 -0.0119 -13.2740 67 0.0060 0.0350 -0.1154 17.5435 68 0.0000 -0.0297 0.0177 2.8313 69 0.0004 -0.0155 -0.0229 8.9572 70 -0.0352 0.0086 0.1338 -25.2596 71 -0.0088 -0.0040 0.0120 0.1941 72 0.0031 -0.0023 0.0281 -6.8101 73 -0.0257 0.2970 -0.3562 20.0072 74 0.0003 0.0047 0.0002 -1.2182 75 -0.0063 -0.0196 0.0188 1.6888 76 0.0098 -0.0259 0.0298 -3.2392 77 0.0001 -0.0035 -0.0349 9.0076 78 0.0015 0.0656 -0.0092 -13.6181 79 0.0275 0.0417 0.0023 -16.8372 80 -0.0064 0.0098 -0.0178 3.3838 81 -0.0037 -0.0053 0.0074 0.3825 82 0.0006 0.0008 -0.0002 -0.2739 83 0.0014 0.0003 -0.0027 0.2582 84 -0.0410 0.0192 -0.1123 31.6242 85 -0.0146 0.0193 -0.0162 2.7048 86 -0.0048 0.0015 -0.0159 4.5451 87 0.0095 0.0011 0.0160 -6.2623 88 -0.0578 0.0258 0.0009 7.3281 89 0.0267 0.0022 0.0088 -8.8901 90 -0.0103 0.0550 0.0012 -10.8329 91 0.0146 -0.0057 0.0231 -7.5573 92 0.0009 -0.0004 0.0027 -0.7576 93 0.0026 0.0081 0.0022 -3.0405 94 0.0196 -0.0026 -0.0003 -3.9493 95 -0.0187 -0.0007 -0.0045 5.6345 96 0.0024 0.0004 -0.0006 -0.5133 97 0.0142 0.0045 -0.0267 1.8719 98 0.0749 -0.0129 0.0010 -14.8570 99 -0.0023 0.0009 -0.0138 3.5975 100 -0.0654 -0.0005 0.0033 14.7596 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0004 0.0000 0.0034 -0.0019 2 0.0000 0.0011 0.0000 -0.0007 3 0.0001 0.0000 0.0003 -0.0003 4 -0.0016 0.0021 0.0048 -0.0035 5 -0.0144 -0.0013 0.0028 0.0086 6 -0.0047 0.0007 -0.0007 0.0031 7 0.0001 0.0011 -0.0010 -0.0001 8 -0.0004 -0.0007 0.0006 0.0004 9 -0.0002 -0.0058 -0.0003 0.0041 10 -0.0001 -0.0020 -0.0011 0.0022 11 -0.0001 -0.0033 -0.0003 0.0025 12 -0.0001 -0.0007 -0.0021 0.0019 13 -0.0039 0.0000 -0.0009 0.0032 14 0.0002 0.0000 -0.0028 0.0018 15 0.0010 -0.0003 -0.0027 0.0013 16 -0.0033 -0.0001 -0.0008 0.0028 17 0.0000 0.0000 0.0000 0.0000 18 0.0000 -0.0007 -0.0078 0.0057 19 -0.0008 0.0010 -0.0048 0.0030 20 0.0005 0.0025 0.0009 -0.0026 21 -0.0012 -0.0005 -0.0778 0.0531 22 -0.0012 -0.0015 -0.0091 0.0078 23 -0.0052 -0.0145 -0.0052 0.0167 24 -0.0002 -0.0001 -0.0008 0.0007 25 -0.0043 0.0001 0.0004 0.0025 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 -0.0009 -0.0032 0.0027 28 -0.0021 -0.0018 -0.0002 0.0027 29 -0.0052 0.0002 -0.0043 0.0062 30 0.0011 0.0002 0.0005 -0.0011 31 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0000 0.0000 33 0.0000 -0.0398 -0.0064 0.0308 34 0.0000 -0.0022 -0.0003 0.0016 35 -0.0003 -0.0030 -0.0009 0.0028 36 0.0000 -0.0032 -0.0078 0.0074 37 -0.0013 0.0004 -0.0027 0.0024 38 -0.0007 -0.0123 0.0001 0.0086 39 -0.0026 0.0000 -0.0005 0.0021 40 -0.0007 -0.1441 -0.0134 0.1055 41 -0.0007 -0.0270 0.0001 0.0184 42 -0.0006 -0.0013 0.0000 0.0012 43 -0.0002 -0.0014 0.0000 0.0011 44 -0.0008 -0.0008 -0.0016 0.0021 45 -0.0008 -0.0002 -0.0016 0.0017 46 -0.0008 -0.0010 -0.0001 0.0013 47 -0.0024 -0.0037 -0.0003 0.0043 48 0.0001 -0.1328 -0.0094 0.0947 49 -0.0043 -0.0081 0.0000 0.0083 50 -0.0001 -0.0016 -0.0006 0.0015 51 0.0008 -0.0207 -0.0247 0.0298 52 -0.0034 0.0017 -0.0004 0.0014 53 -0.0050 -0.0030 -0.0014 0.0063 54 -0.0007 0.0001 -0.0286 0.0195 55 -0.0005 0.0007 -0.0673 0.0448 56 0.0000 0.0000 0.0000 0.0000 57 0.0000 -0.0001 0.0007 -0.0004 58 -0.0023 0.0000 -0.0148 0.0114 59 -0.0004 -0.0143 -0.0461 0.0406 60 0.0000 0.0000 0.0000 0.0000 61 0.0006 -0.0013 -0.0010 0.0012 62 0.0007 -0.0523 -0.0297 0.0542 63 0.0003 -0.0036 0.0000 0.0022 64 -0.0015 -0.0321 -0.0043 0.0252 65 -0.0056 -0.0006 -0.0190 0.0168 66 -0.0059 -0.0007 -0.0100 0.0111 67 0.0001 -0.0017 -0.0277 0.0195 68 0.0000 -0.0029 -0.0090 0.0079 69 0.0000 -0.0005 -0.0041 0.0031 70 -0.0021 -0.0009 -0.0105 0.0089 71 -0.0030 -0.0001 -0.0001 0.0022 72 -0.0006 -0.0152 -0.0022 0.0120 73 -0.0104 -0.0199 -0.0377 0.0454 74 0.0000 0.0001 0.0000 -0.0001 75 -0.0008 -0.0010 -0.0016 0.0023 76 0.0005 -0.0015 -0.0226 0.0158 77 -0.0019 -0.0002 -0.0136 0.0105 78 -0.0008 -0.0058 -0.0092 0.0105 79 -0.0063 -0.0095 -0.0004 0.0108 80 -0.0006 0.0007 -0.0061 0.0040 81 -0.0003 -0.0012 -0.0014 0.0019 82 -0.0001 -0.0003 0.0000 0.0003 83 -0.0013 -0.0002 0.0001 0.0010 84 -0.0010 -0.0045 -0.0140 0.0130 85 0.0004 -0.0009 -0.0033 0.0025 86 -0.0004 0.0000 -0.0022 0.0017 87 -0.0026 -0.0003 -0.0001 0.0020 88 -0.0071 -0.0011 0.0001 0.0054 89 -0.0097 -0.0003 -0.0040 0.0094 90 -0.0027 -0.0050 -0.0014 0.0061 91 -0.0098 -0.0010 -0.0025 0.0089 92 -0.0007 0.0000 -0.0018 0.0016 93 -0.0002 -0.0020 -0.0001 0.0015 94 -0.0033 0.0000 0.0000 0.0022 95 -0.0036 -0.0004 -0.0001 0.0027 96 -0.0007 -0.0003 0.0001 0.0006 97 -0.0004 -0.0015 -0.0011 0.0020 98 -0.0044 -0.0001 -0.0009 0.0036 99 -0.0004 -0.0026 -0.0023 0.0036 100 -0.0068 0.0000 -0.0003 0.0047 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: ?Spin -A 0.0772 eV 16058.68 nm f=0.0001 91B ->132B 0.10549 91B ->136B -0.10872 109B ->132B 0.13588 109B ->136B -0.12045 111B ->132B 0.13277 111B ->136B -0.11184 112B ->132B 0.25490 112B ->136B -0.21050 118B ->132B -0.25118 118B ->136B 0.19094 131B ->132B 0.61965 131B ->134B -0.13579 131B ->136B -0.28360 Excited State 2: ?Spin -A 0.2147 eV 5775.74 nm f=0.0002 100B ->132B 0.10449 108B ->132B 0.19872 108B ->136B -0.17878 109B ->132B -0.17531 109B ->136B 0.16066 112B ->132B 0.20789 112B ->136B -0.16571 114B ->132B 0.30965 114B ->134B -0.11060 114B ->136B -0.26371 115B ->132B 0.17178 115B ->136B -0.14627 116B ->132B 0.23655 116B ->136B -0.19511 118B ->132B 0.18109 118B ->136B -0.14625 121B ->132B -0.24754 121B ->136B 0.17563 124B ->132B 0.21094 124B ->136B -0.14153 Excited State 3: ?Spin -A 0.6655 eV 1862.94 nm f=0.0004 108B ->132B -0.14750 108B ->136B 0.12879 109B ->132B 0.29970 109B ->134B -0.10295 109B ->136B -0.25175 110B ->132B -0.10478 111B ->132B 0.22853 111B ->136B -0.18441 112B ->132B 0.36391 112B ->134B -0.13950 112B ->135B 0.11554 112B ->136B -0.28188 115B ->132B -0.16833 115B ->136B 0.12994 116B ->132B -0.13524 116B ->136B 0.10998 118B ->132B 0.29839 118B ->136B -0.19244 131B ->132B -0.24322 Excited State 4: ?Spin -A 0.9844 eV 1259.52 nm f=0.0050 115B ->132B 0.12113 120B ->132B -0.16407 121B ->132B 0.40011 121B ->133B 0.12903 121B ->136B 0.11306 124B ->132B 0.53882 124B ->133B 0.18847 124B ->136B 0.13172 125B ->132B 0.15209 130B ->132B -0.50435 130B ->133B -0.12782 131B ->132B -0.10941 Excited State 5: ?Spin -A 1.8054 eV 686.75 nm f=0.0141 132A ->133A 0.13904 116B ->132B -0.17885 118B ->132B 0.32564 118B ->136B -0.15988 124B ->132B 0.19281 130B ->133B 0.17024 131B ->132B 0.59814 131B ->133B -0.17560 131B ->135B -0.15564 131B ->136B 0.25093 Excited State 6: ?Spin -A 1.8989 eV 652.93 nm f=0.0314 132A ->133A -0.27541 132A ->136A -0.16400 121B ->132B 0.21115 124B ->132B 0.31622 124B ->135B -0.10698 129B ->132B -0.11141 130B ->132B 0.63845 130B ->133B -0.11297 130B ->134B -0.14120 131B ->133B 0.19660 131B ->134B 0.10592 131B ->135B 0.12940 131B ->136B -0.13529 Excited State 7: ?Spin -A 2.1223 eV 584.21 nm f=0.0030 108A ->134A -0.13477 115A ->134A 0.12771 118A ->134A -0.12723 121A ->133A 0.10514 121A ->134A -0.13985 132A ->133A -0.19498 132A ->134A 0.13629 132A ->135A -0.12282 132A ->136A -0.13609 118B ->136B -0.17970 124B ->135B -0.11454 130B ->132B -0.33051 130B ->134B -0.12227 130B ->135B -0.13747 131B ->132B 0.24754 131B ->133B 0.41504 131B ->134B 0.12132 131B ->135B 0.12013 131B ->136B 0.20030 Excited State 8: ?Spin -A 2.1356 eV 580.57 nm f=0.0025 90A ->134A -0.13502 96A ->134A -0.11480 98A ->134A 0.11399 100A ->134A -0.13980 105A ->134A -0.12756 108A ->134A 0.24404 109A ->134A -0.18438 111A ->134A -0.22820 112A ->134A 0.18802 113A ->134A 0.18877 115A ->134A -0.38481 116A ->134A -0.19839 118A ->134A 0.13872 121A ->134A 0.39798 121B ->132B -0.13970 130B ->132B -0.20480 131B ->133B 0.23159 Excited State 9: ?Spin -A 2.2968 eV 539.81 nm f=0.0136 109A ->135A 0.16840 110A ->135A 0.14489 115A ->135A 0.14690 127A ->133A -0.14311 132A ->135A 0.10481 132A ->136A 0.13464 109B ->135B -0.15295 109B ->138B -0.16942 112B ->135B -0.11037 112B ->138B -0.12669 115B ->135B 0.12879 116B ->135B 0.10721 116B ->138B 0.10251 118B ->135B -0.15354 118B ->138B -0.15673 121B ->132B 0.10827 121B ->134B -0.11273 124B ->133B 0.12901 130B ->133B 0.23554 130B ->134B -0.15090 130B ->135B 0.11660 131B ->133B 0.37830 131B ->134B -0.21804 131B ->138B 0.22926 Excited State 10: ?Spin -A 2.3159 eV 535.37 nm f=0.0069 108A ->135A -0.14611 109A ->135A 0.11509 111A ->135A 0.14460 112A ->135A -0.11837 113A ->135A -0.11749 115A ->135A 0.23776 116A ->135A 0.11404 121A ->135A -0.25840 132A ->136A -0.16354 108B ->138B 0.10669 112B ->136B 0.10024 112B ->138B 0.12742 114B ->135B 0.15214 114B ->138B 0.16613 115B ->138B 0.10793 116B ->135B 0.12137 116B ->138B 0.13679 121B ->132B -0.11213 121B ->135B -0.11522 121B ->138B -0.11267 124B ->138B 0.12124 130B ->132B -0.13211 131B ->132B 0.12633 131B ->134B 0.10169 131B ->135B 0.18959 Excited State 11: ?Spin -A 2.3323 eV 531.61 nm f=0.0089 109A ->135A 0.16567 110A ->135A 0.23879 111A ->135A -0.21346 112A ->135A 0.17394 113A ->135A 0.12971 127A ->133A 0.11682 132A ->136A -0.14435 132A ->138A 0.10036 109B ->135B -0.16042 109B ->138B -0.16826 111B ->135B -0.14411 111B ->138B -0.15382 112B ->135B -0.26080 112B ->136B -0.11186 112B ->138B -0.27190 121B ->132B -0.12482 130B ->133B -0.18617 131B ->133B -0.25632 131B ->134B 0.17009 131B ->138B -0.18462 Excited State 12: ?Spin -A 2.3961 eV 517.45 nm f=0.0055 108A ->135A 0.10635 121A ->133A 0.13050 132A ->133A 0.12954 132A ->135A -0.23705 118B ->135B -0.25764 118B ->138B -0.21499 121B ->138B 0.11977 124B ->133B -0.10554 131B ->133B -0.32243 131B ->134B -0.17609 131B ->135B 0.53288 131B ->136B 0.11902 131B ->138B 0.28727 Excited State 13: ?Spin -A 2.5085 eV 494.26 nm f=0.0050 128A ->137A -0.48894 128A ->139A 0.17800 128A ->140A -0.33173 132A ->134A 0.13061 126B ->137B 0.55762 126B ->138B -0.10398 126B ->139B -0.30928 Excited State 14: ?Spin -A 2.5233 eV 491.36 nm f=0.0067 115A ->134A -0.12397 118A ->134A -0.15229 121A ->133A -0.12280 127A ->136A -0.13658 128A ->137A 0.17001 128A ->140A 0.12675 132A ->134A 0.39770 118B ->132B -0.10894 118B ->133B -0.13136 118B ->136B -0.15459 121B ->132B 0.15784 121B ->134B 0.12121 126B ->137B -0.19888 126B ->139B 0.11974 130B ->132B 0.12425 130B ->133B -0.20342 130B ->134B 0.24613 130B ->136B -0.11968 131B ->134B 0.15550 131B ->136B 0.17434 131B ->138B 0.25234 Excited State 15: ?Spin -A 2.5884 eV 478.99 nm f=0.0052 106A ->134A -0.11998 108A ->134A -0.11681 118A ->134A -0.16087 121A ->133A 0.17247 127A ->136A 0.10030 132A ->134A 0.41823 132A ->138A 0.12751 118B ->132B -0.16033 121B ->132B -0.15083 121B ->133B 0.13172 124B ->132B 0.21920 124B ->133B -0.11528 130B ->133B 0.17569 130B ->134B -0.28847 131B ->132B -0.15228 131B ->133B -0.15695 131B ->134B -0.14126 131B ->138B -0.19134 Excited State 16: ?Spin -A 2.7877 eV 444.76 nm f=0.0050 106A ->134A -0.18113 108A ->134A -0.23716 109A ->134A 0.15586 110A ->134A 0.23601 111A ->134A -0.17584 112A ->134A 0.13623 114A ->134A 0.10222 115A ->134A 0.13805 117A ->134A -0.17458 118A ->134A 0.20650 121A ->135A 0.12044 125A ->134A -0.15342 126A ->134A -0.11652 127A ->134A -0.28064 132A ->133A -0.14049 118B ->132B 0.27634 118B ->133B 0.13861 118B ->136B 0.16383 131B ->136B -0.11698 Excited State 17: ?Spin -A 2.8205 eV 439.59 nm f=0.0017 128A ->137A -0.50934 128A ->139A -0.24215 128A ->140A 0.46487 126B ->137B 0.19993 126B ->139B 0.58038 Excited State 18: ?Spin -A 2.8533 eV 434.53 nm f=0.0055 108A ->135A -0.11176 109A ->134A 0.10642 109A ->135A 0.23136 110A ->134A 0.11260 110A ->135A 0.26754 111A ->135A -0.19768 112A ->135A 0.16128 113A ->135A 0.10917 115A ->135A 0.12088 132A ->133A 0.28246 132A ->135A 0.20152 132A ->138A 0.12760 109B ->135B 0.15425 109B ->138B 0.17556 111B ->135B 0.11492 111B ->138B 0.12484 112B ->135B 0.17847 112B ->138B 0.18839 121B ->132B 0.17050 124B ->132B -0.15415 131B ->135B 0.17165 Excited State 19: ?Spin -A 2.9384 eV 421.95 nm f=0.0151 95A ->134A -0.10732 105A ->134A 0.13039 106A ->134A 0.11697 109A ->134A 0.23043 110A ->134A 0.24408 111A ->134A -0.21617 111A ->135A 0.12280 112A ->134A 0.19170 112A ->135A -0.10343 113A ->134A 0.15137 115A ->134A 0.10137 125A ->134A 0.10428 127A ->134A 0.12568 132A ->133A -0.16159 132A ->134A 0.29598 112B ->135B -0.12073 112B ->138B -0.13036 121B ->132B 0.16262 124B ->132B -0.24800 131B ->133B -0.14643 131B ->138B -0.10816 Excited State 20: ?Spin -A 2.9813 eV 415.87 nm f=0.0102 105A ->134A 0.11781 109A ->134A 0.20059 110A ->134A 0.17541 111A ->134A -0.12233 112A ->134A 0.11114 115A ->134A 0.14721 121A ->134A -0.11208 127A ->134A 0.11729 132A ->134A 0.16277 114B ->136B 0.10308 120B ->132B 0.14538 121B ->132B -0.40730 121B ->133B -0.15074 122B ->132B -0.11455 124B ->132B 0.36429 124B ->133B 0.12961 130B ->134B 0.11178 131B ->132B -0.10497 131B ->138B 0.13860 Excited State 21: ?Spin -A 3.0744 eV 403.28 nm f=0.0918 109A ->135A -0.15153 110A ->135A -0.14456 111A ->135A 0.10748 121A ->133A 0.10631 121A ->138A 0.12865 127A ->136A -0.16155 132A ->133A 0.62794 131B ->133B 0.35773 131B ->134B 0.15715 Excited State 22: ?Spin -A 3.2581 eV 380.54 nm f=0.0253 108A ->135A 0.10187 115A ->135A -0.19195 117A ->134A 0.10449 121A ->133A 0.10183 121A ->134A -0.13740 121A ->135A 0.19881 123A ->134A -0.27592 124A ->134A 0.29928 125A ->134A 0.41747 132A ->133A 0.13768 132A ->134A 0.14525 121B ->138B -0.10121 124B ->132B -0.10468 130B ->133B -0.15097 130B ->134B -0.10967 130B ->136B -0.13657 131B ->133B 0.12840 131B ->136B -0.16050 Excited State 23: ?Spin -A 3.2980 eV 375.94 nm f=0.0268 105A ->135A 0.13414 106A ->135A 0.17234 108A ->135A 0.13698 109A ->135A 0.11698 118A ->135A 0.18474 126A ->135A 0.12134 127A ->135A 0.20970 132A ->135A -0.59244 115B ->132B 0.10965 121B ->132B 0.11610 125B ->132B -0.10129 126B ->132B 0.13112 128B ->132B 0.10583 130B ->133B 0.14253 131B ->134B 0.12338 131B ->135B -0.15917 131B ->136B 0.12438 131B ->138B -0.13031 Excited State 24: ?Spin -A 3.3254 eV 372.84 nm f=0.0018 124B ->132B 0.11922 126B ->132B 0.92047 127B ->132B -0.13624 Excited State 25: ?Spin -A 3.3332 eV 371.96 nm f=0.0136 123A ->134A -0.21931 124A ->134A 0.25158 125A ->134A 0.33737 126A ->134A -0.15027 127A ->134A -0.26155 132A ->135A 0.10385 118B ->132B -0.16570 121B ->132B 0.10354 125B ->132B -0.14004 126B ->132B -0.18243 127B ->132B 0.11669 128B ->132B 0.16376 130B ->133B 0.28332 130B ->134B 0.15387 130B ->136B 0.17196 131B ->134B 0.22622 131B ->136B 0.28469 Excited State 26: ?Spin -A 3.3402 eV 371.19 nm f=0.0002 126A ->145A -0.17229 126A ->146A 0.10235 129A ->145A -0.18230 129A ->146A 0.10825 130A ->144A 0.19823 130A ->145A -0.39390 130A ->146A 0.23458 131A ->144A -0.12519 131A ->145A 0.24964 131A ->146A -0.14581 125B ->142B -0.10732 125B ->145B 0.21187 125B ->146B -0.12678 127B ->145B -0.14699 128B ->142B -0.20393 128B ->145B 0.40008 128B ->146B -0.23979 129B ->142B 0.12701 129B ->145B -0.24998 129B ->146B 0.14701 Excited State 27: ?Spin -A 3.4069 eV 363.92 nm f=0.0076 106A ->134A 0.12843 108A ->135A 0.11181 115A ->135A -0.14591 121A ->135A 0.14077 121A ->136A -0.10615 124A ->134A -0.11435 125A ->134A -0.16658 126A ->134A 0.20368 127A ->134A 0.34144 132A ->143A -0.16028 115B ->135B 0.14290 121B ->132B 0.12794 121B ->133B -0.11388 121B ->135B -0.15567 124B ->133B -0.14599 126B ->132B 0.11909 130B ->133B 0.21450 130B ->143B -0.11224 131B ->134B 0.10786 131B ->140B -0.10039 131B ->143B 0.11008 Excited State 28: ?Spin -A 3.4654 eV 357.77 nm f=0.0185 127A ->133A -0.13930 127A ->138A -0.10584 132A ->134A 0.23065 132A ->136A -0.12309 132A ->143A 0.13968 115B ->133B -0.13194 124B ->136B -0.11961 125B ->132B 0.11317 126B ->132B -0.11558 128B ->132B -0.17508 129B ->132B 0.12143 130B ->133B 0.40144 130B ->135B -0.28204 130B ->138B 0.12141 131B ->132B -0.10140 131B ->134B 0.26764 131B ->135B 0.15802 131B ->136B -0.22563 131B ->143B -0.12736 Excited State 29: ?Spin -A 3.4744 eV 356.85 nm f=0.0222 115A ->135A -0.14203 118A ->136A 0.10252 121A ->133A 0.10192 121A ->135A 0.17538 125A ->134A -0.11064 127A ->134A 0.15417 127A ->136A 0.10054 127A ->143A -0.10775 132A ->134A -0.19159 132A ->135A 0.16213 132A ->136A -0.12554 132A ->138A 0.13009 132A ->143A 0.19725 115B ->132B 0.11171 121B ->133B 0.11118 123B ->132B -0.14051 124B ->133B 0.14753 124B ->143B 0.10533 125B ->132B -0.15679 128B ->132B 0.24742 129B ->132B -0.12645 130B ->143B 0.13180 131B ->136B 0.27453 131B ->143B -0.12070 Excited State 30: ?Spin -A 3.5283 eV 351.40 nm f=0.0061 132A ->134A -0.20976 118B ->132B -0.27884 123B ->132B 0.15178 123B ->141B -0.15003 125B ->132B 0.29104 127B ->132B -0.11076 128B ->132B -0.54138 129B ->132B 0.35503 130B ->132B 0.16155 130B ->136B 0.12108 131B ->136B 0.24502 Excited State 31: ?Spin -A 3.5459 eV 349.66 nm f=0.0000 122A ->144A 0.44051 122A ->145A 0.16247 125A ->144A 0.13703 126A ->144A -0.14615 127A ->144A 0.17182 129A ->144A 0.39374 129A ->145A 0.14082 120B ->142B -0.41753 120B ->145B -0.15274 121B ->142B -0.16299 125B ->142B 0.15265 127B ->142B 0.41871 127B ->145B 0.14871 Excited State 32: ?Spin -A 3.5623 eV 348.04 nm f=0.0000 123A ->145A -0.14834 123A ->146A -0.25180 124A ->146A -0.13654 130A ->145A 0.14301 130A ->146A 0.23849 131A ->145A 0.27111 131A ->146A 0.46187 122B ->145B 0.16341 122B ->146B 0.27748 128B ->145B -0.14361 128B ->146B -0.23971 129B ->145B -0.26814 129B ->146B -0.45658 Excited State 33: ?Spin -A 3.5802 eV 346.31 nm f=0.0570 108A ->135A -0.10844 118A ->135A 0.10019 126A ->135A -0.15774 127A ->133A -0.11881 127A ->135A -0.26864 132A ->134A -0.12660 132A ->135A -0.29957 132A ->136A 0.11773 132A ->138A -0.15374 132A ->139A 0.11660 116B ->132B -0.17427 116B ->133B -0.12649 121B ->132B -0.11776 124B ->134B 0.20583 128B ->132B 0.15050 129B ->132B 0.18767 130B ->133B -0.23316 130B ->134B -0.11123 130B ->136B -0.17618 131B ->134B 0.17962 131B ->136B -0.12034 131B ->140B -0.13429 Excited State 34: ?Spin -A 3.6000 eV 344.40 nm f=0.0031 122A ->141A -0.14204 123A ->141A 0.14889 124A ->141A -0.37976 125A ->141A 0.35571 126A ->141A -0.19001 127A ->141A 0.12382 130A ->141A 0.24798 120B ->141B 0.13760 123B ->141B 0.53103 125B ->141B 0.20195 128B ->132B -0.12060 128B ->141B -0.23039 129B ->132B 0.21594 Excited State 35: ?Spin -A 3.6177 eV 342.71 nm f=0.0053 122B ->132B -0.17775 124B ->133B 0.10018 128B ->132B 0.44698 129B ->132B 0.77336 130B ->132B 0.11207 Excited State 36: ?Spin -A 3.6359 eV 341.00 nm f=0.0186 106A ->135A 0.13957 108A ->135A 0.14258 117A ->135A 0.10520 121A ->138A -0.10162 126A ->133A 0.10673 126A ->135A 0.17860 127A ->133A 0.16184 127A ->135A 0.28169 127A ->138A 0.11817 127A ->142A 0.10472 132A ->135A 0.35724 116B ->133B -0.13745 116B ->134B 0.15928 118B ->133B -0.12775 124B ->133B -0.17899 124B ->134B 0.24450 130B ->134B -0.18442 130B ->135B 0.18879 131B ->135B -0.10739 Excited State 37: ?Spin -A 3.6876 eV 336.22 nm f=0.0078 121A ->139A -0.15163 127A ->135A -0.13924 127A ->142A 0.10261 132A ->139A -0.13130 108B ->132B 0.10494 112B ->132B 0.17204 112B ->136B 0.12813 114B ->132B 0.17873 114B ->133B 0.12965 114B ->136B 0.13673 115B ->132B 0.19897 116B ->132B 0.26405 116B ->134B 0.19319 116B ->136B 0.11387 118B ->132B 0.15630 118B ->134B 0.12574 121B ->133B -0.22609 121B ->136B -0.14772 121B ->140B -0.10874 124B ->134B 0.18285 124B ->135B -0.13785 124B ->140B 0.11189 129B ->132B 0.10609 131B ->140B 0.16454 Excited State 38: ?Spin -A 3.7331 eV 332.12 nm f=0.0187 121A ->136A 0.10748 127A ->133A 0.13392 127A ->135A -0.11443 132A ->134A 0.17138 132A ->135A -0.10085 112B ->132B -0.10373 115B ->132B -0.16858 118B ->132B 0.12549 121B ->132B 0.11040 121B ->136B -0.12636 124B ->132B 0.21170 124B ->133B -0.31328 124B ->134B -0.10585 124B ->136B -0.25646 128B ->132B 0.11817 129B ->132B 0.10928 130B ->134B 0.12381 130B ->136B 0.37007 131B ->134B -0.25595 131B ->135B -0.17117 131B ->140B 0.10461 Excited State 39: ?Spin -A 3.7490 eV 330.71 nm f=0.0010 126A ->145A 0.18287 126A ->146A -0.10861 127A ->145A -0.10421 129A ->145A 0.19264 129A ->146A -0.11434 130A ->144A -0.19663 130A ->145A 0.38834 130A ->146A -0.23159 131A ->144A 0.12587 131A ->145A -0.24989 131A ->146A 0.14514 125B ->142B -0.11302 125B ->145B 0.22271 125B ->146B -0.13316 127B ->145B -0.15499 128B ->142B -0.20010 128B ->145B 0.39037 128B ->146B -0.23413 129B ->142B 0.12634 129B ->145B -0.24748 129B ->146B 0.14517 Excited State 40: ?Spin -A 3.8116 eV 325.28 nm f=0.1615 126A ->133A 0.10960 127A ->133A 0.17884 127A ->138A -0.17451 132A ->135A -0.19196 132A ->136A -0.31460 123B ->132B -0.10383 124B ->133B 0.15795 130B ->133B 0.24360 130B ->134B -0.14449 130B ->135B 0.51899 130B ->138B 0.35986 Excited State 41: ?Spin -A 3.8765 eV 319.83 nm f=0.0323 132A ->134A 0.19190 132A ->136A -0.10658 132A ->139A 0.12323 114B ->132B 0.19881 116B ->132B -0.10700 118B ->136B 0.11961 120B ->132B 0.14382 123B ->132B 0.46043 124B ->132B -0.10410 125B ->132B -0.20026 126B ->132B 0.10437 127B ->132B 0.38270 128B ->132B -0.15352 130B ->135B 0.15388 130B ->136B 0.15342 131B ->136B 0.12992 131B ->140B -0.18009 Excited State 42: ?Spin -A 3.9270 eV 315.72 nm f=0.0024 110A ->141A -0.10698 122A ->141A 0.27107 125A ->141A 0.15599 126A ->141A 0.21738 127A ->141A -0.17061 129A ->141A -0.27638 108B ->141B 0.12163 120B ->132B 0.13719 120B ->141B -0.26045 121B ->141B -0.10258 123B ->141B 0.13444 125B ->132B 0.25274 125B ->141B -0.26045 127B ->132B 0.48050 127B ->141B -0.29398 Excited State 43: ?Spin -A 3.9478 eV 314.06 nm f=0.0006 123A ->145A -0.14706 123A ->146A -0.24963 124A ->146A -0.13535 130A ->145A 0.14373 130A ->146A 0.24009 131A ->145A 0.27318 131A ->146A 0.46533 122B ->145B -0.16190 122B ->146B -0.27458 128B ->145B 0.14516 128B ->146B 0.24026 129B ->145B 0.26944 129B ->146B 0.45942 Excited State 44: ?Spin -A 3.9549 eV 313.49 nm f=0.0015 122A ->144A 0.43111 122A ->145A 0.15216 125A ->144A 0.12963 126A ->144A -0.14511 127A ->144A 0.16947 129A ->144A 0.38659 129A ->145A 0.14410 120B ->142B 0.40504 120B ->145B 0.14840 121B ->142B 0.15811 125B ->142B -0.14988 127B ->142B -0.41651 127B ->145B -0.14357 Excited State 45: ?Spin -A 3.9561 eV 313.40 nm f=0.0048 122A ->141A -0.21893 124A ->141A -0.26433 125A ->141A 0.22090 126A ->141A -0.23600 127A ->141A 0.16459 130A ->141A 0.19691 132A ->134A -0.13533 114B ->132B -0.10490 123B ->132B 0.21560 123B ->141B -0.47355 127B ->132B 0.21700 127B ->141B 0.15091 128B ->132B 0.13073 128B ->141B 0.17694 130B ->136B -0.11534 131B ->140B 0.12144 Excited State 46: ?Spin -A 3.9650 eV 312.70 nm f=0.0020 114A ->145A 0.15208 122A ->145A -0.12188 124A ->141A -0.14251 125A ->141A 0.15188 125A ->145A 0.11626 126A ->144A -0.12405 126A ->145A 0.23498 126A ->146A -0.13974 129A ->144A -0.11744 129A ->145A 0.22903 129A ->146A -0.13558 130A ->145A -0.16560 113B ->145B -0.15907 120B ->145B 0.12517 123B ->141B -0.11525 123B ->145B 0.15905 125B ->141B -0.14498 125B ->142B 0.14074 125B ->145B -0.26855 125B ->146B 0.16018 127B ->132B -0.19987 127B ->142B -0.10220 127B ->145B 0.20179 127B ->146B -0.11987 128B ->145B 0.15932 Excited State 47: ?Spin -A 3.9720 eV 312.15 nm f=0.0064 123A ->141A 0.11202 124A ->141A -0.23252 125A ->141A 0.25308 126A ->145A -0.11200 129A ->141A -0.18742 130A ->141A 0.13747 120B ->132B -0.11827 120B ->141B -0.21148 123B ->141B -0.22404 125B ->141B -0.22236 125B ->145B 0.14707 127B ->132B -0.52093 127B ->141B -0.14487 128B ->141B 0.12461 Excited State 48: ?Spin -A 3.9930 eV 310.50 nm f=0.1634 121A ->133A 0.12007 126A ->133A 0.10421 127A ->133A 0.16455 132A ->136A -0.22896 132A ->138A 0.11178 116B ->138B 0.10454 118B ->133B -0.10404 121B ->133B 0.10067 124B ->133B 0.11305 124B ->134B 0.17677 124B ->136B 0.16756 130B ->133B 0.11392 130B ->134B 0.17235 130B ->135B -0.32504 130B ->136B -0.20840 130B ->138B -0.33529 131B ->134B -0.23411 131B ->135B -0.30488 131B ->136B -0.12169 131B ->138B 0.21914 Excited State 49: ?Spin -A 4.0108 eV 309.12 nm f=0.0153 132A ->134A 0.11907 123B ->132B -0.24199 124B ->132B -0.17511 125B ->132B 0.72564 127B ->132B 0.13190 127B ->141B 0.10193 128B ->132B 0.23793 129B ->132B -0.13966 131B ->140B -0.10132 Excited State 50: ?Spin -A 4.0287 eV 307.76 nm f=0.0019 118B ->132B -0.11864 122B ->132B -0.14565 123B ->132B 0.69898 123B ->141B 0.21580 125B ->132B 0.23683 127B ->132B -0.27741 128B ->132B 0.39566 129B ->132B -0.16188 Excited State 51: ?Spin -A 4.1193 eV 300.99 nm f=0.0497 121A ->133A 0.15887 127A ->135A -0.15042 132A ->136A 0.25231 115B ->135B -0.10445 120B ->133B -0.10381 121B ->133B 0.28003 123B ->132B -0.10572 124B ->132B -0.10626 124B ->136B 0.26021 130B ->136B 0.32240 130B ->138B 0.22945 131B ->134B 0.19536 131B ->135B -0.11026 131B ->136B -0.23665 131B ->138B 0.18314 Excited State 52: ?Spin -A 4.1519 eV 298.62 nm f=0.0105 110A ->134A -0.11876 118A ->134A 0.14807 121A ->133A 0.11808 121A ->142A 0.10316 132A ->134A 0.20091 132A ->139A -0.11014 115B ->132B -0.21313 116B ->132B 0.16619 116B ->136B -0.12236 118B ->133B 0.17597 118B ->136B 0.17311 121B ->133B 0.15850 121B ->144B -0.10930 130B ->135B 0.12306 130B ->136B -0.21434 130B ->144B -0.14141 131B ->134B 0.34025 131B ->135B -0.19539 131B ->138B 0.22312 131B ->140B 0.16062 Excited State 53: ?Spin -A 4.1903 eV 295.88 nm f=0.0164 118A ->134A -0.13957 121A ->139A 0.14940 126A ->142A -0.10698 127A ->142A -0.14691 132A ->134A -0.20027 132A ->136A -0.15748 132A ->138A -0.10443 132A ->139A 0.12569 132A ->142A -0.10173 114B ->132B 0.11322 115B ->132B -0.12759 116B ->132B 0.41003 116B ->133B 0.11468 121B ->132B 0.23551 121B ->134B -0.13189 121B ->136B -0.17363 121B ->140B 0.10172 130B ->134B -0.14153 130B ->144B -0.14237 131B ->133B -0.12694 131B ->134B 0.10095 131B ->140B -0.17750 131B ->144B -0.15706 Excited State 54: ?Spin -A 4.2118 eV 294.37 nm f=0.0388 118A ->134A 0.19833 121A ->133A -0.14348 126A ->134A 0.12586 126A ->136A -0.12200 127A ->136A -0.19721 132A ->134A 0.17701 132A ->138A -0.22994 112B ->132B -0.14265 114B ->132B -0.14754 115B ->132B -0.13102 116B ->132B 0.20939 116B ->133B -0.11993 121B ->133B 0.11800 121B ->136B 0.19722 124B ->133B 0.26133 124B ->134B 0.16680 124B ->135B -0.11506 124B ->136B 0.11416 130B ->134B -0.19412 130B ->135B -0.13984 130B ->136B 0.27954 130B ->138B -0.12791 131B ->133B -0.12859 131B ->135B 0.18412 131B ->136B 0.10603 131B ->138B -0.14763 Excited State 55: ?Spin -A 4.2828 eV 289.49 nm f=0.0833 127A ->133A -0.13370 127A ->136A 0.16560 132A ->133A 0.22680 132A ->135A -0.11425 132A ->136A -0.15121 132A ->138A 0.24670 114B ->132B -0.20550 116B ->133B -0.12317 121B ->133B -0.23366 121B ->135B 0.10621 124B ->133B 0.25257 124B ->136B -0.20598 130B ->133B -0.20597 130B ->136B 0.25918 131B ->133B -0.14405 131B ->135B -0.19145 131B ->138B 0.14179 Excited State 56: ?Spin -A 4.3150 eV 287.33 nm f=0.0000 119A ->144A 0.60835 119A ->145A 0.22248 117B ->142B -0.58706 117B ->145B -0.21275 118B ->142B -0.16906 Excited State 57: ?Spin -A 4.3401 eV 285.67 nm f=0.0007 121A ->134A 0.13172 128A ->133A -0.19521 128A ->134A 0.91560 Excited State 58: ?Spin -A 4.3435 eV 285.45 nm f=0.0209 116A ->137A 0.20764 127A ->133A 0.13548 127A ->138A 0.11609 128A ->137A 0.13753 132A ->138A 0.12831 132A ->143A 0.17054 109B ->132B -0.10839 112B ->132B -0.21367 112B ->136B -0.17101 114B ->137B 0.17270 115B ->133B 0.18460 121B ->135B -0.12613 124B ->143B 0.12183 126B ->137B 0.23126 130B ->134B 0.18949 130B ->136B 0.11216 130B ->138B -0.12934 130B ->143B 0.11006 131B ->133B 0.11443 131B ->134B 0.17651 131B ->135B 0.21931 131B ->136B -0.16066 131B ->140B 0.12528 131B ->143B -0.13973 Excited State 59: ?Spin -A 4.3742 eV 283.44 nm f=0.0929 116A ->137A 0.47066 128A ->134A 0.10963 128A ->137A 0.26014 132A ->138A -0.11577 106B ->137B -0.10106 112B ->132B 0.10736 114B ->137B 0.39544 126B ->137B 0.45135 131B ->136B 0.10368 Excited State 60: ?Spin -A 4.4070 eV 281.33 nm f=0.0000 94A ->146A 0.13731 120A ->145A 0.34198 120A ->146A 0.58127 94B ->146B -0.13113 119B ->145B -0.34177 119B ->146B -0.58058 Excited State 61: ?Spin -A 4.4305 eV 279.84 nm f=0.0049 108A ->135A -0.10225 123A ->135A 0.16687 124A ->133A -0.11059 124A ->135A -0.19429 125A ->133A -0.15350 125A ->135A -0.25449 126A ->133A 0.17487 127A ->133A 0.28366 127A ->135A 0.10990 127A ->138A 0.13019 128A ->134A 0.11074 132A ->136A 0.20292 115B ->132B 0.16097 116B ->132B -0.30119 118B ->132B -0.10762 118B ->134B -0.12280 121B ->133B -0.15779 130B ->133B 0.12775 130B ->134B -0.24534 130B ->138B -0.12190 131B ->133B -0.10997 131B ->134B 0.26034 131B ->138B 0.16143 Excited State 62: ?Spin -A 4.5267 eV 273.89 nm f=0.1191 118A ->135A 0.10769 123A ->133A -0.11790 123A ->135A -0.18629 124A ->133A 0.13542 124A ->135A 0.21892 125A ->133A 0.16067 125A ->135A 0.28733 126A ->133A 0.14972 126A ->135A -0.19698 127A ->133A 0.22817 127A ->135A -0.37375 128A ->135A -0.10581 132A ->133A -0.11961 132A ->135A 0.18421 116B ->132B -0.14008 121B ->133B -0.11844 130B ->133B 0.15720 130B ->134B -0.23077 130B ->135B -0.15708 130B ->136B -0.10200 Excited State 63: ?Spin -A 4.5383 eV 273.19 nm f=0.0061 109B ->132B -0.15446 114B ->132B 0.11051 115B ->132B -0.17215 120B ->132B 0.75544 121B ->132B 0.23593 122B ->132B 0.27160 124B ->132B 0.10614 127B ->132B -0.19443 Excited State 64: ?Spin -A 4.5592 eV 271.94 nm f=0.0489 118A ->134A 0.14932 127A ->133A -0.10853 127A ->134A -0.20316 109B ->132B -0.14045 109B ->133B -0.12018 109B ->136B -0.18975 111B ->132B -0.12656 111B ->136B -0.13505 112B ->132B -0.24303 112B ->133B -0.19385 112B ->136B -0.21265 114B ->132B 0.11466 115B ->132B 0.16812 120B ->132B -0.23813 124B ->133B -0.31998 124B ->135B -0.10800 130B ->133B -0.10617 130B ->134B -0.13775 131B ->135B -0.17875 131B ->136B 0.15609 131B ->138B 0.11006 Excited State 65: ?Spin -A 4.6189 eV 268.43 nm f=0.0257 121A ->133A 0.10056 127A ->133A 0.15224 127A ->134A -0.15398 127A ->138A 0.12839 132A ->136A 0.20105 114B ->132B -0.22131 116B ->132B 0.23034 118B ->132B 0.10963 121B ->132B -0.10863 122B ->132B 0.65166 123B ->132B 0.14180 129B ->132B 0.12651 130B ->136B -0.15138 131B ->140B -0.11785 Excited State 66: ?Spin -A 4.6378 eV 267.34 nm f=0.0174 127A ->133A -0.11689 132A ->136A -0.14655 114B ->132B 0.28266 115B ->132B -0.11465 116B ->132B -0.25255 118B ->132B -0.16463 120B ->132B -0.29176 121B ->132B -0.28875 122B ->132B 0.57292 123B ->132B 0.11550 129B ->132B 0.11551 130B ->136B 0.13087 131B ->140B 0.10262 Excited State 67: ?Spin -A 4.6488 eV 266.70 nm f=0.0363 126A ->134A 0.11606 127A ->134A 0.16057 127A ->142A -0.12241 107B ->132B 0.12004 114B ->132B -0.14378 115B ->132B 0.50072 116B ->132B -0.13762 118B ->132B 0.15488 120B ->132B 0.19432 122B ->132B 0.14268 124B ->133B -0.13914 126B ->133B 0.31765 130B ->144B -0.12621 131B ->137B -0.34383 131B ->144B -0.11508 Excited State 68: ?Spin -A 4.6505 eV 266.61 nm f=0.0065 132A ->137A -0.10558 115B ->132B 0.18351 118B ->137B -0.18877 126B ->133B 0.15380 130B ->137B -0.11214 131B ->137B 0.81392 131B ->138B -0.20877 131B ->139B 0.14418 Excited State 69: ?Spin -A 4.7039 eV 263.58 nm f=0.0041 126A ->134A -0.12098 127A ->134A -0.16438 115B ->132B -0.12204 124B ->133B 0.12599 126B ->133B 0.85722 126B ->136B 0.10098 127B ->133B -0.12858 Excited State 70: ?Spin -A 4.7333 eV 261.94 nm f=0.0183 77A ->134A -0.10485 91A ->134A -0.10053 105A ->134A -0.12187 106A ->134A -0.20746 108A ->134A -0.21225 125A ->134A 0.12790 126A ->134A 0.25340 127A ->134A 0.36364 127A ->136A 0.12571 132A ->136A 0.11725 112B ->132B -0.11849 112B ->136B -0.12701 115B ->132B -0.13257 118B ->133B 0.16194 121B ->133B -0.17890 121B ->134B 0.11333 124B ->135B -0.13247 125B ->133B 0.10733 126B ->133B 0.14837 131B ->136B 0.11082 131B ->138B 0.16120 Excited State 71: ?Spin -A 4.7775 eV 259.52 nm f=0.0045 125A ->133A -0.13507 125A ->135A -0.11419 132A ->143A -0.14725 109B ->132B -0.15400 112B ->135B 0.14048 115B ->132B -0.18847 118B ->133B -0.13159 118B ->135B -0.28097 118B ->138B -0.11962 121B ->134B -0.10340 121B ->135B 0.11307 124B ->133B 0.16561 124B ->135B 0.28432 126B ->133B 0.13597 130B ->135B 0.10215 130B ->136B -0.14442 131B ->134B 0.13223 131B ->137B -0.10506 131B ->138B -0.32924 131B ->143B 0.14202 Excited State 72: ?Spin -A 4.8060 eV 257.98 nm f=0.0211 116A ->137A 0.13999 123A ->133A -0.10211 124A ->133A 0.11151 125A ->133A 0.16404 128A ->137A -0.16565 115B ->132B 0.20202 116B ->135B -0.11203 118B ->135B 0.13327 118B ->138B 0.10656 121B ->133B 0.26212 121B ->134B -0.11684 121B ->135B 0.11634 121B ->136B -0.14387 123B ->133B 0.12244 124B ->133B 0.18589 124B ->135B 0.34143 124B ->136B -0.23385 124B ->138B 0.13695 125B ->133B 0.13859 125B ->135B 0.11453 126B ->137B -0.14498 128B ->133B -0.18918 130B ->135B -0.12213 130B ->138B 0.14269 131B ->138B 0.17151 Excited State 73: ?Spin -A 4.8152 eV 257.48 nm f=0.1145 116A ->137A -0.42152 128A ->133A -0.23374 128A ->137A 0.48749 114B ->137B -0.28320 114B ->139B -0.12138 124B ->135B 0.13023 126B ->137B 0.42616 126B ->139B 0.13918 Excited State 74: ?Spin -A 4.8686 eV 254.66 nm f=0.0001 121A ->133A 0.11338 128A ->133A 0.46984 128A ->134A 0.10670 128A ->135A 0.18155 128A ->137A 0.10902 132A ->143A -0.10880 112B ->132B -0.10106 114B ->132B 0.21262 116B ->133B -0.11227 118B ->138B 0.17055 121B ->134B -0.10532 123B ->133B 0.11071 124B ->134B 0.11192 124B ->136B -0.10809 125B ->133B 0.11682 128B ->133B -0.17539 130B ->134B 0.22795 130B ->135B 0.11330 130B ->136B -0.13186 131B ->135B 0.18119 131B ->144B -0.10821 Excited State 75: ?Spin -A 4.8821 eV 253.96 nm f=0.0043 121A ->133A 0.14839 123A ->133A -0.18900 124A ->133A 0.19309 125A ->133A 0.30045 127A ->135A 0.13607 128A ->133A 0.30487 128A ->135A 0.21992 132A ->136A 0.13274 132A ->138A -0.10874 116B ->132B -0.10151 118B ->134B 0.11009 123B ->133B -0.23031 124B ->133B 0.19638 124B ->135B -0.17542 124B ->136B -0.11760 125B ->133B -0.16308 128B ->133B 0.28032 129B ->133B -0.20663 130B ->133B -0.14272 130B ->138B 0.19420 Excited State 76: ?Spin -A 4.8952 eV 253.28 nm f=0.0347 121A ->133A 0.13053 125A ->135A -0.15385 109B ->132B 0.18338 112B ->132B -0.14636 113B ->132B -0.11315 114B ->132B 0.12412 116B ->133B 0.10381 118B ->134B 0.10824 118B ->135B -0.16163 118B ->136B -0.12625 118B ->138B -0.15881 121B ->133B -0.13257 123B ->133B 0.19026 125B ->133B 0.25831 128B ->133B -0.39306 129B ->133B 0.21632 130B ->136B 0.10690 130B ->138B 0.13731 131B ->138B -0.21492 Excited State 77: ?Spin -A 4.9071 eV 252.66 nm f=0.0200 121A ->133A -0.11680 127A ->133A -0.10744 128A ->133A 0.57476 128A ->134A 0.11956 128A ->135A 0.19228 128A ->137A 0.10082 132A ->136A -0.10765 109B ->132B -0.11381 112B ->132B 0.12365 114B ->132B -0.21754 121B ->133B 0.11861 123B ->133B 0.11278 124B ->133B -0.13383 124B ->134B -0.10844 124B ->135B 0.11962 124B ->136B 0.11205 128B ->133B -0.12964 129B ->133B 0.14531 130B ->134B -0.15076 130B ->136B 0.12009 130B ->138B -0.16296 131B ->144B 0.10082 Excited State 78: ?Spin -A 4.9459 eV 250.68 nm f=0.0189 118A ->133A -0.10297 121A ->133A -0.23062 123A ->133A 0.15834 124A ->133A -0.18398 125A ->133A -0.18718 127A ->133A 0.22159 127A ->136A 0.11420 128A ->133A 0.17233 132A ->136A 0.11928 109B ->132B 0.11059 114B ->132B 0.13582 118B ->134B 0.17802 121B ->133B 0.21603 121B ->134B -0.18157 124B ->134B -0.13459 124B ->135B -0.14971 129B ->133B -0.20252 129B ->134B 0.10699 130B ->135B -0.11650 130B ->138B 0.22523 131B ->135B -0.13845 Excited State 79: ?Spin -A 4.9658 eV 249.67 nm f=0.0164 125A ->133A -0.13685 128A ->133A 0.17659 132A ->138A 0.12822 106B ->132B 0.11481 108B ->132B -0.10378 109B ->132B 0.20630 112B ->132B -0.17211 113B ->132B -0.13282 114B ->132B 0.14977 121B ->134B 0.13596 123B ->133B -0.21642 124B ->135B 0.32773 124B ->136B 0.15413 125B ->133B -0.10701 125B ->135B 0.11529 128B ->133B 0.34728 130B ->134B -0.23240 130B ->135B -0.14029 131B ->138B 0.11763 Excited State 80: ?Spin -A 4.9898 eV 248.47 nm f=0.0059 132A ->137A 0.49911 121B ->133B 0.15398 122B ->133B -0.12761 122B ->134B 0.10110 128B ->133B 0.22674 128B ->134B -0.12800 129B ->133B 0.60821 129B ->134B -0.28666 Excited State 81: ?Spin -A 4.9962 eV 248.16 nm f=0.0010 132A ->137A 0.78937 128B ->133B -0.13643 129B ->133B -0.37389 129B ->134B 0.18023 131B ->137B 0.10022 Excited State 82: ?Spin -A 5.0171 eV 247.12 nm f=0.0005 125A ->133A 0.12412 119B ->132B 0.93463 Excited State 83: ?Spin -A 5.0329 eV 246.35 nm f=0.0019 123A ->133A -0.12079 124A ->133A 0.10163 125A ->133A 0.29898 127A ->135A 0.10403 128A ->133A -0.13672 132A ->133A 0.10095 132A ->138A -0.10433 109B ->132B 0.15657 112B ->132B -0.14544 113B ->132B -0.11984 114B ->132B 0.16748 119B ->132B -0.28618 121B ->134B -0.12002 121B ->135B 0.19506 124B ->133B -0.10848 124B ->134B -0.22290 124B ->135B 0.13664 124B ->136B 0.24393 124B ->138B 0.19008 130B ->135B 0.16414 130B ->138B -0.19594 Excited State 84: ?Spin -A 5.0694 eV 244.58 nm f=0.0231 121A ->133A 0.29237 121A ->134A 0.20865 125A ->133A -0.15490 125A ->135A -0.15362 127A ->133A -0.14073 127A ->142A 0.13546 132A ->136A -0.18610 132A ->138A -0.17569 102B ->132B -0.14298 115B ->132B 0.10377 121B ->134B -0.24897 124B ->134B -0.23258 124B ->135B -0.26962 128B ->133B 0.15868 130B ->138B -0.12399 130B ->144B 0.10762 131B ->144B 0.14583 Excited State 85: ?Spin -A 5.1038 eV 242.93 nm f=0.0035 121A ->133A 0.10715 125A ->135A -0.12489 132A ->143A 0.11283 132A ->149A 0.18833 109B ->132B -0.12826 112B ->132B 0.15864 114B ->132B -0.12235 118B ->134B 0.12365 121B ->133B -0.20153 121B ->134B -0.10692 121B ->136B 0.17876 124B ->135B 0.14338 124B ->136B 0.21912 124B ->138B 0.30526 124B ->149B 0.10305 130B ->134B 0.15101 130B ->138B 0.19038 130B ->144B -0.13005 130B ->149B 0.13173 131B ->143B -0.13129 131B ->144B -0.11298 131B ->147B -0.10266 131B ->149B -0.15642 Excited State 86: ?Spin -A 5.1315 eV 241.62 nm f=0.0056 121A ->135A -0.10527 124A ->133A -0.10471 124A ->135A -0.10189 125A ->133A 0.24422 125A ->135A -0.16206 126A ->133A -0.21353 128A ->133A 0.28633 128A ->135A -0.65486 129A ->133A -0.11049 130A ->133A 0.31178 131A ->133A -0.12829 Excited State 87: ?Spin -A 5.1416 eV 241.14 nm f=0.0068 116A ->134A 0.10170 121A ->134A 0.27164 123A ->133A 0.15383 124A ->133A -0.30228 126A ->133A -0.20839 127A ->133A 0.16195 128A ->133A -0.15183 128A ->135A 0.43185 129A ->133A -0.11094 130A ->133A 0.41814 131A ->133A -0.15107 132A ->138A -0.15170 114B ->132B -0.12049 121B ->133B -0.10175 124B ->134B 0.11692 124B ->135B 0.12143 Excited State 88: ?Spin -A 5.1618 eV 240.20 nm f=0.0119 116A ->134A -0.11480 121A ->134A -0.28634 124A ->133A -0.13416 126A ->133A -0.14917 126A ->134A -0.14941 127A ->149A -0.14103 128A ->135A 0.14888 130A ->133A 0.19453 130A ->134A 0.23477 131A ->134A -0.13282 132A ->147A 0.13078 132A ->149A 0.28422 121B ->134B 0.15492 121B ->135B -0.10514 124B ->136B -0.17171 124B ->138B -0.11984 124B ->149B 0.15070 130B ->149B 0.19614 131B ->147B -0.14100 131B ->149B -0.24734 Excited State 89: ?Spin -A 5.1704 eV 239.79 nm f=0.0227 116A ->134A -0.13925 121A ->133A 0.20030 121A ->134A -0.31038 124A ->133A -0.13781 126A ->134A -0.21359 127A ->149A 0.11248 129A ->134A -0.10720 130A ->133A 0.12410 130A ->134A 0.28701 131A ->134A -0.17872 132A ->138A -0.11585 132A ->147A -0.18133 132A ->149A -0.23093 121B ->133B -0.12773 121B ->136B 0.11749 124B ->138B 0.12443 124B ->149B -0.12455 130B ->149B -0.15491 131B ->147B 0.19721 131B ->149B 0.20625 Excited State 90: ?Spin -A 5.2174 eV 237.64 nm f=0.0118 121A ->133A 0.17236 121A ->134A 0.11420 123A ->133A 0.10749 123A ->135A -0.17603 124A ->133A -0.12057 124A ->135A 0.18143 125A ->133A -0.20698 125A ->135A 0.29402 125A ->136A -0.10200 127A ->135A 0.18843 128A ->135A -0.24721 129A ->135A -0.11033 130A ->134A 0.17273 131A ->134A -0.11239 132A ->138A -0.19513 132A ->149A 0.10295 91B ->132B -0.11147 92B ->132B 0.11703 101B ->132B -0.11748 102B ->132B 0.19504 107B ->132B -0.14342 126B ->134B 0.16949 126B ->136B 0.14189 131B ->147B -0.10762 131B ->149B -0.10239 Excited State 91: ?Spin -A 5.2477 eV 236.27 nm f=0.0190 116A ->134A 0.12944 121A ->133A -0.16078 121A ->134A 0.37933 121A ->147A 0.12914 124A ->133A 0.11344 124A ->134A -0.12066 124A ->135A -0.10247 125A ->134A 0.20335 125A ->135A -0.13352 126A ->134A -0.22021 129A ->134A -0.13430 130A ->134A 0.42052 131A ->134A -0.28984 132A ->147A 0.14178 132A ->149A -0.10217 124B ->147B -0.10792 131B ->147B -0.17608 Excited State 92: ?Spin -A 5.2586 eV 235.77 nm f=0.0032 118A ->135A 0.21594 121A ->133A -0.13294 123A ->135A 0.10114 125A ->133A 0.14588 125A ->135A -0.21226 127A ->135A -0.12161 129A ->135A 0.10470 131A ->133A -0.11380 132A ->147A -0.13193 102B ->132B 0.11630 126B ->134B 0.46560 126B ->135B -0.23896 126B ->136B 0.33751 126B ->154B -0.11097 131B ->147B 0.18412 Excited State 93: ?Spin -A 5.2669 eV 235.40 nm f=0.0040 121A ->134A -0.19233 121A ->147A 0.15029 131A ->134A 0.16465 132A ->147A 0.18487 132A ->149A -0.12677 114B ->132B -0.10082 118B ->133B -0.12321 121B ->134B -0.11851 121B ->147B 0.10819 124B ->134B 0.10323 124B ->136B 0.10986 124B ->147B -0.14716 126B ->134B 0.37089 126B ->135B -0.20631 126B ->136B 0.29084 126B ->154B -0.11025 131B ->147B -0.26307 131B ->149B 0.12849 Excited State 94: ?Spin -A 5.2868 eV 234.51 nm f=0.0055 118A ->133A -0.11532 118A ->135A -0.22278 121A ->134A 0.11747 121A ->147A -0.15533 126A ->135A -0.10149 130A ->134A 0.27396 130A ->135A 0.10602 131A ->133A 0.17033 131A ->134A 0.31852 132A ->147A -0.16917 132A ->149A 0.15549 102B ->132B -0.14058 121B ->135B 0.10760 121B ->147B -0.10600 124B ->134B 0.14588 124B ->147B 0.13833 131B ->147B 0.22729 131B ->149B -0.14617 Excited State 95: ?Spin -A 5.3004 eV 233.92 nm f=0.0056 118A ->135A 0.16514 123A ->134A -0.14032 124A ->134A -0.10126 130A ->133A 0.11953 130A ->134A 0.37255 131A ->134A 0.70331 102B ->132B 0.13504 Excited State 96: ?Spin -A 5.3261 eV 232.79 nm f=0.0013 118B ->133B -0.17783 120B ->133B 0.29590 124B ->133B -0.16883 125B ->133B 0.21739 126B ->133B 0.12886 127B ->133B 0.82045 Excited State 97: ?Spin -A 5.3270 eV 232.75 nm f=0.0051 121A ->134A -0.10292 125A ->138A 0.12174 126A ->136A -0.10689 127A ->136A -0.18078 130A ->133A 0.11149 131A ->134A -0.17248 132A ->133A -0.13111 132A ->138A 0.19489 91B ->132B -0.11904 101B ->132B -0.10025 102B ->132B 0.16602 107B ->132B -0.13633 115B ->133B -0.11762 120B ->134B 0.14895 121B ->134B -0.40108 121B ->135B 0.12148 122B ->134B -0.11459 124B ->133B -0.10025 124B ->134B 0.17055 124B ->138B -0.14601 126B ->134B -0.19703 126B ->136B -0.10922 130B ->138B 0.10120 131B ->144B 0.11335 Excited State 98: ?Spin -A 5.3508 eV 231.71 nm f=0.0055 118A ->133A 0.13040 118A ->136A -0.10696 118A ->138A -0.10401 121A ->133A 0.16033 121A ->134A 0.15259 121A ->136A 0.15803 121A ->138A 0.11189 124A ->133A -0.13133 126A ->136A -0.12338 126A ->138A -0.11718 127A ->136A -0.15033 127A ->138A -0.18754 130A ->133A 0.14353 130A ->134A 0.12151 132A ->133A -0.11873 132A ->136A 0.32214 132A ->138A 0.39601 118B ->133B 0.12774 123B ->133B 0.14270 124B ->134B -0.12218 124B ->138B 0.11398 125B ->133B 0.12589 128B ->133B 0.15614 130B ->135B 0.11174 130B ->138B -0.15736 Excited State 99: ?Spin -A 5.3631 eV 231.18 nm f=0.0097 118A ->135A -0.13153 127A ->138A 0.10387 130A ->134A -0.12094 132A ->136A -0.11387 118B ->133B 0.17399 120B ->133B 0.10016 121B ->136B 0.11418 123B ->133B 0.54971 124B ->138B -0.10444 125B ->133B 0.16626 128B ->133B 0.43525 128B ->134B -0.14462 129B ->133B -0.21177 Excited State 100: ?Spin -A 5.3732 eV 230.75 nm f=0.0107 121A ->136A 0.11277 125A ->136A 0.11089 126A ->136A 0.12667 127A ->136A 0.19846 127A ->138A -0.13147 131A ->133A 0.10432 114B ->132B -0.10146 118B ->133B 0.23092 121B ->136B -0.20159 123B ->133B -0.25120 124B ->134B 0.25092 124B ->135B 0.10613 125B ->133B 0.50308 128B ->133B 0.16870 129B ->133B -0.11537 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -389.187034302 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Sun May 25 11:02:56 2008, MaxMem= 524288000 cpu: 4630.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -2.08747 -2.03639 -2.00417 -1.98399 -1.93811 Alpha occ. eigenvalues -- -1.90500 -1.89289 -1.83727 -1.80208 -1.66925 Alpha occ. eigenvalues -- -1.65586 -1.65220 -1.63875 -1.63278 -1.60470 Alpha occ. eigenvalues -- -1.58041 -1.57584 -1.55046 -1.50537 -1.47573 Alpha occ. eigenvalues -- -1.47176 -1.45552 -1.41664 -1.40587 -1.36972 Alpha occ. eigenvalues -- -1.36319 -1.33191 -1.27773 -1.27469 -1.22719 Alpha occ. eigenvalues -- -1.22459 -1.19771 -1.19216 -1.14321 -1.13150 Alpha occ. eigenvalues -- -1.12480 -1.12078 -1.11020 -1.09942 -1.08670 Alpha occ. eigenvalues -- -1.05596 -1.04233 -1.02748 -1.02324 -1.02194 Alpha occ. eigenvalues -- -0.99878 -0.99561 -0.98284 -0.97782 -0.97382 Alpha occ. eigenvalues -- -0.96826 -0.96334 -0.94902 -0.93384 -0.92984 Alpha occ. eigenvalues -- -0.92678 -0.90896 -0.90386 -0.89461 -0.88295 Alpha occ. eigenvalues -- -0.87572 -0.86790 -0.85445 -0.84938 -0.83312 Alpha occ. eigenvalues -- -0.83101 -0.82469 -0.81246 -0.80910 -0.79885 Alpha occ. eigenvalues -- -0.79680 -0.78363 -0.78105 -0.77646 -0.76872 Alpha occ. eigenvalues -- -0.76649 -0.76126 -0.75946 -0.75758 -0.75482 Alpha occ. eigenvalues -- -0.75385 -0.74415 -0.73893 -0.73687 -0.73246 Alpha occ. eigenvalues -- -0.73097 -0.72821 -0.72599 -0.72239 -0.72046 Alpha occ. eigenvalues -- -0.71342 -0.71126 -0.70738 -0.70423 -0.69901 Alpha occ. eigenvalues -- -0.69315 -0.68872 -0.68688 -0.68404 -0.67923 Alpha occ. eigenvalues -- -0.67593 -0.67403 -0.67024 -0.66929 -0.66305 Alpha occ. eigenvalues -- -0.66019 -0.65847 -0.65546 -0.65436 -0.64741 Alpha occ. eigenvalues -- -0.64032 -0.63877 -0.63531 -0.62422 -0.61569 Alpha occ. eigenvalues -- -0.61240 -0.61013 -0.58747 -0.58480 -0.57587 Alpha occ. eigenvalues -- -0.56510 -0.55539 -0.55160 -0.55030 -0.54909 Alpha occ. eigenvalues -- -0.53762 -0.53654 -0.53466 -0.53367 -0.52504 Alpha occ. eigenvalues -- -0.52079 -0.51271 Alpha virt. eigenvalues -- -0.24544 -0.24250 -0.22239 -0.21455 -0.20311 Alpha virt. eigenvalues -- -0.19753 -0.15352 -0.15306 -0.14081 -0.13666 Alpha virt. eigenvalues -- -0.13369 -0.13307 -0.12392 -0.12093 -0.11860 Alpha virt. eigenvalues -- -0.11166 -0.10868 -0.09543 -0.09448 -0.09331 Alpha virt. eigenvalues -- -0.08505 -0.08366 -0.08275 -0.07793 -0.07054 Alpha virt. eigenvalues -- -0.06522 -0.06164 -0.05880 -0.05768 -0.04895 Alpha virt. eigenvalues -- -0.04658 -0.04062 -0.03424 -0.02301 -0.01964 Alpha virt. eigenvalues -- -0.01926 -0.01818 -0.01592 -0.01203 -0.00802 Alpha virt. eigenvalues -- -0.00690 -0.00413 0.00325 0.00946 0.01527 Alpha virt. eigenvalues -- 0.01915 0.02292 0.02633 0.03175 0.03426 Alpha virt. eigenvalues -- 0.03917 0.04607 0.05031 0.05234 0.05486 Alpha virt. eigenvalues -- 0.05561 0.05977 0.06120 0.06197 0.06324 Alpha virt. eigenvalues -- 0.06382 0.06889 0.06977 0.07119 0.07204 Alpha virt. eigenvalues -- 0.07730 0.08097 0.08253 0.08798 0.09632 Alpha virt. eigenvalues -- 0.10141 0.10535 0.10788 0.11174 0.11450 Alpha virt. eigenvalues -- 0.11754 0.11930 0.12395 0.12550 0.13035 Alpha virt. eigenvalues -- 0.13461 0.13976 0.13990 0.15021 0.15058 Alpha virt. eigenvalues -- 0.15134 0.15311 0.16737 0.17554 0.17823 Alpha virt. eigenvalues -- 0.18078 0.18288 0.19374 0.20977 0.21139 Alpha virt. eigenvalues -- 0.21853 0.22326 0.22579 0.23042 0.23156 Alpha virt. eigenvalues -- 0.24006 0.24321 0.26880 0.28528 0.29141 Alpha virt. eigenvalues -- 0.30957 0.31057 0.31647 0.32617 0.33306 Beta occ. eigenvalues -- -2.08722 -2.03450 -2.00332 -1.98297 -1.93801 Beta occ. eigenvalues -- -1.90499 -1.89183 -1.83721 -1.80205 -1.66919 Beta occ. eigenvalues -- -1.65579 -1.65213 -1.63859 -1.63154 -1.60467 Beta occ. eigenvalues -- -1.58096 -1.57486 -1.55095 -1.50415 -1.47277 Beta occ. eigenvalues -- -1.46924 -1.45544 -1.41547 -1.40301 -1.36716 Beta occ. eigenvalues -- -1.36304 -1.33314 -1.27766 -1.27461 -1.22698 Beta occ. eigenvalues -- -1.22371 -1.19678 -1.19231 -1.14320 -1.13131 Beta occ. eigenvalues -- -1.12504 -1.12050 -1.11286 -1.09801 -1.08447 Beta occ. eigenvalues -- -1.05393 -1.04277 -1.02691 -1.02299 -1.02144 Beta occ. eigenvalues -- -0.99848 -0.99525 -0.98205 -0.97712 -0.97251 Beta occ. eigenvalues -- -0.96804 -0.96279 -0.94754 -0.93236 -0.92955 Beta occ. eigenvalues -- -0.92720 -0.90839 -0.90314 -0.89450 -0.88254 Beta occ. eigenvalues -- -0.87551 -0.86653 -0.85407 -0.84716 -0.83375 Beta occ. eigenvalues -- -0.82975 -0.82427 -0.81334 -0.80891 -0.79828 Beta occ. eigenvalues -- -0.79647 -0.78154 -0.77818 -0.77583 -0.76926 Beta occ. eigenvalues -- -0.76653 -0.75920 -0.75759 -0.75664 -0.75381 Beta occ. eigenvalues -- -0.75158 -0.74038 -0.73884 -0.73679 -0.73153 Beta occ. eigenvalues -- -0.72962 -0.72737 -0.72279 -0.72146 -0.71888 Beta occ. eigenvalues -- -0.70989 -0.70855 -0.70560 -0.70409 -0.70176 Beta occ. eigenvalues -- -0.69090 -0.68763 -0.68408 -0.68017 -0.67915 Beta occ. eigenvalues -- -0.67502 -0.67229 -0.67007 -0.66821 -0.66124 Beta occ. eigenvalues -- -0.65849 -0.65564 -0.65042 -0.64306 -0.63915 Beta occ. eigenvalues -- -0.63629 -0.63123 -0.62270 -0.61434 -0.60527 Beta occ. eigenvalues -- -0.60307 -0.58487 -0.58350 -0.57585 -0.55553 Beta occ. eigenvalues -- -0.55420 -0.55113 -0.54980 -0.54137 -0.53753 Beta occ. eigenvalues -- -0.53437 -0.53390 -0.52506 -0.52080 -0.51731 Beta occ. eigenvalues -- -0.50018 Beta virt. eigenvalues -- -0.30280 -0.25596 -0.22754 -0.21893 -0.21271 Beta virt. eigenvalues -- -0.19946 -0.19661 -0.15394 -0.14695 -0.14077 Beta virt. eigenvalues -- -0.13308 -0.13055 -0.12773 -0.12389 -0.12092 Beta virt. eigenvalues -- -0.11671 -0.11061 -0.10830 -0.09469 -0.09366 Beta virt. eigenvalues -- -0.09306 -0.08417 -0.08362 -0.08041 -0.07703 Beta virt. eigenvalues -- -0.07003 -0.06629 -0.06116 -0.05862 -0.05685 Beta virt. eigenvalues -- -0.04869 -0.04655 -0.03970 -0.03366 -0.02308 Beta virt. eigenvalues -- -0.01976 -0.01872 -0.01791 -0.01551 -0.01280 Beta virt. eigenvalues -- -0.00675 -0.00602 -0.00426 0.00348 0.01169 Beta virt. eigenvalues -- 0.01535 0.01958 0.02399 0.02648 0.03306 Beta virt. eigenvalues -- 0.03492 0.03924 0.04563 0.05027 0.05247 Beta virt. eigenvalues -- 0.05495 0.05636 0.05981 0.06129 0.06224 Beta virt. eigenvalues -- 0.06305 0.06390 0.06888 0.06965 0.07120 Beta virt. eigenvalues -- 0.07196 0.07729 0.08099 0.08253 0.08899 Beta virt. eigenvalues -- 0.09632 0.10158 0.10558 0.10788 0.11187 Beta virt. eigenvalues -- 0.11508 0.11861 0.11993 0.12423 0.12550 Beta virt. eigenvalues -- 0.13049 0.13415 0.13976 0.14002 0.15061 Beta virt. eigenvalues -- 0.15077 0.15132 0.15319 0.16723 0.17576 Beta virt. eigenvalues -- 0.17848 0.18110 0.18296 0.19326 0.20979 Beta virt. eigenvalues -- 0.21044 0.21854 0.22294 0.22577 0.23042 Beta virt. eigenvalues -- 0.23168 0.24064 0.24327 0.26883 0.28578 Beta virt. eigenvalues -- 0.29167 0.30957 0.31084 0.31649 0.32617 Beta virt. eigenvalues -- 0.33311 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.243792 2 Co 0.221083 3 N -0.209031 4 N -0.248173 5 C 0.197573 6 C 0.234149 7 C -0.100630 8 C -0.004662 9 H 0.053802 10 C 0.258460 11 C -0.001046 12 C -0.005433 13 H 0.074757 14 C -0.102080 15 C 0.262493 16 C -0.003284 17 C -0.013966 18 H 0.039188 19 C 0.074532 20 H 0.034517 21 C -0.014457 22 C -0.005519 23 H 0.071802 24 C 0.260309 25 C 0.181463 26 C -0.063933 27 C -0.006039 28 H 0.055230 29 N -0.221884 30 N -0.095594 31 C 0.026302 32 C 0.035094 33 C 0.221536 34 N -0.225680 35 H 0.094847 36 H 0.038676 37 H 0.053044 38 C 0.075001 39 H 0.038218 40 H 0.039309 41 H 0.056078 42 H 0.066009 43 H 0.054932 44 H 0.058793 45 H 0.058130 46 H 0.060531 47 H 0.055608 48 H 0.055720 49 H 0.051136 50 H 0.055347 51 H 0.197458 52 H 0.066032 53 H 0.090736 54 H 0.036090 55 S -0.124642 56 C 0.005326 57 H 0.030396 58 H 0.043499 59 C 0.111381 60 H 0.068652 61 N -0.264871 62 H 0.172685 63 C 0.426456 64 O -0.581948 65 N -0.227618 66 H 0.178448 67 C 0.101841 68 H 0.064071 69 H 0.056248 70 C 0.405986 71 O -0.523926 72 C 0.002392 73 H 0.032331 74 H 0.045707 75 C -0.005550 76 H 0.039689 77 H 0.040133 78 C 0.103576 79 H 0.060855 80 N -0.356641 81 H 0.149505 82 H 0.156523 83 C 0.469313 84 O -0.326230 85 H 0.248103 86 O -0.547560 87 C 0.474869 88 H 0.239888 89 O -0.291025 90 O -0.516646 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.243792 2 Co 0.221083 3 N -0.209031 4 N -0.248173 5 C 0.197573 6 C 0.234149 7 C -0.046828 8 C 0.108698 9 H 0.000000 10 C 0.258460 11 C 0.115092 12 C 0.120460 13 H 0.000000 14 C -0.046360 15 C 0.262493 16 C 0.105107 17 C 0.061312 18 H 0.000000 19 C 0.109050 20 H 0.000000 21 C 0.063070 22 C 0.122360 23 H 0.000000 24 C 0.260309 25 C 0.181463 26 C 0.002077 27 C 0.107686 28 H 0.000000 29 N -0.221884 30 N 0.101864 31 C 0.092334 32 C 0.125830 33 C 0.316383 34 N -0.225680 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.113678 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 -0.124642 56 C 0.079221 57 H 0.000000 58 H 0.000000 59 C 0.180033 60 H 0.000000 61 N -0.092186 62 H 0.000000 63 C 0.426456 64 O -0.581948 65 N -0.049170 66 H 0.000000 67 C 0.222161 68 H 0.000000 69 H 0.000000 70 C 0.405986 71 O -0.523926 72 C 0.080429 73 H 0.000000 74 H 0.000000 75 C 0.074271 76 H 0.000000 77 H 0.000000 78 C 0.164431 79 H 0.000000 80 N -0.050613 81 H 0.000000 82 H 0.000000 83 C 0.469313 84 O -0.078127 85 H 0.000000 86 O -0.547560 87 C 0.474869 88 H 0.000000 89 O -0.051136 90 O -0.516646 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.047598 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.477320 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.205258 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.028494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 -0.079681 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.118467 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.143182 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.003348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.004906 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.042130 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.001611 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.001765 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.001677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.078856 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 -0.025996 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000178 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000355 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000224 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.000999 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000820 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000877 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.003706 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.001389 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.144113 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C -0.241098 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.295645 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.007100 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 -0.001439 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.134927 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001656 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.225989 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 -0.241849 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.085744 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 -0.105254 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.003213 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004831 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000259 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 -0.005769 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 -0.000135 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 -0.003108 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.010288 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.002894 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 -0.005214 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 -0.002589 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 -0.000415 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000433 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002669 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 50 51 52 53 54 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H -0.001019 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 -0.000440 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 -0.000247 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 -0.007546 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.008530 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 56 57 58 59 60 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.296801 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 -0.005260 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000261 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.001436 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.004239 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000242 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 62 63 64 65 66 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.002211 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000030 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000700 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000534 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000064 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 68 69 70 71 72 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 -0.000126 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000011 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000335 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 74 75 76 77 78 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H -0.000061 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000014 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000014 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 80 81 82 83 84 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000009 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 86 87 88 89 90 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Co 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 -0.000011 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 88 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 90 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 Mulliken atomic spin densities: 1 1 N 0.047598 2 Co 0.477320 3 N 0.205258 4 N 0.028494 5 C -0.079681 6 C -0.118467 7 C 0.143182 8 C 0.003348 9 H -0.004906 10 C -0.042130 11 C 0.001611 12 C 0.001765 13 H -0.001677 14 C 0.078856 15 C -0.025996 16 C 0.000178 17 C 0.000355 18 H -0.000224 19 C -0.000999 20 H 0.000820 21 C 0.000877 22 C 0.003706 23 H -0.001389 24 C -0.144113 25 C -0.241098 26 C 0.295645 27 C 0.007100 28 H -0.001439 29 N 0.134927 30 N -0.001656 31 C 0.225989 32 C -0.241849 33 C 0.085744 34 N -0.105254 35 H -0.003213 36 H 0.004831 37 H -0.000259 38 C -0.005769 39 H -0.000003 40 H -0.000135 41 H -0.003108 42 H -0.010288 43 H -0.002894 44 H -0.005214 45 H -0.002589 46 H -0.000415 47 H -0.000433 48 H -0.002669 49 H -0.001019 50 H -0.000440 51 H -0.000247 52 H -0.007546 53 H 0.008530 54 H -0.000012 55 S 0.296801 56 C -0.005260 57 H 0.000261 58 H 0.001436 59 C 0.004239 60 H -0.000242 61 N 0.002211 62 H 0.000030 63 C 0.000700 64 O 0.000534 65 N 0.000064 66 H 0.000033 67 C 0.000002 68 H 0.000003 69 H -0.000001 70 C -0.000126 71 O 0.000011 72 C 0.000335 73 H -0.000061 74 H 0.000003 75 C 0.000014 76 H 0.000014 77 H 0.000000 78 C -0.000001 79 H 0.000000 80 N 0.000000 81 H 0.000000 82 H 0.000000 83 C 0.000009 84 O 0.000003 85 H 0.000000 86 O -0.000011 87 C 0.000004 88 H 0.000000 89 O 0.000001 90 O -0.000008 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 29568.3458 Charge= -133.9778 electrons Dipole moment (field-independent basis, Debye): X= -134.8468 Y= -11.9800 Z= -22.3847 Tot= 137.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7155.3987 YY= -4127.1262 ZZ= -2932.8059 XY= 86.3970 XZ= 78.2171 YZ= 45.4215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2416.9551 YY= 611.3174 ZZ= 1805.6377 XY= 86.3970 XZ= 78.2171 YZ= 45.4215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2495.5790 YYY= 174.0525 ZZZ= -223.0333 XYY= 1459.4315 XXY= -53.4580 XXZ= -409.0220 XZZ= -2916.4952 YZZ= -405.9612 YYZ= 953.9737 XYZ= 513.8186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=*********** YYYY=-58848.6139 ZZZZ=-39295.2606 XXXY= -2069.7066 XXXZ= -4588.3857 YYYX= 4618.6511 YYYZ= -250.0230 ZZZX= 1466.4902 ZZZY= 2030.4354 XXYY=-38682.3133 XXZZ=-19237.1545 YYZZ=-10715.0693 XXYZ= -1791.1040 YYXZ= -530.0251 ZZXY= 69.6287 N-N= 3.342501699975D+03 E-N= 0.000000000000D+00 KE=-7.206595957489D+03 Leave Link 601 at Sun May 25 11:02:57 2008, MaxMem= 524288000 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\SP\UZINDO\STO-3G\C32H41Co1N9O6S1(2+,2)\ZNAMESKI\2 5-May-2008\0\\#P Zindo(Root=100)\\td1_01ZindoZp2\\2,2\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,0,2.08114 91,-2.52389002,-1.43254495\C,0,2.04019308,-1.07983196,2.62724304\C,0,2 .35647202,-2.345083,2.13703203\C,0,1.82817197,-0.77555299,4.09349108\H ,0,2.48421311,-3.1397419,2.86086297\C,0,2.3547821,-2.70402288,0.790471 02\C,0,2.44179106,-4.13095284,0.30027899\C,0,2.01816797,-4.01112223,-1 .17351997\H,0,0.98111099,-4.3338809,-1.29869699\C,0,1.96443999,-1.9354 5997,-2.66006207\C,0,2.00756693,-0.52622002,-2.8694849\C,0,1.77920496, 0.184718,-4.1892972\C,0,1.50702906,1.636693,-3.72464395\H,0,1.78390205 ,2.38528299,-4.46789503\C,0,2.36609912,1.70328999,-2.45280194\H,0,3.41 11681,1.82623398,-2.76840901\C,0,1.00131905,3.75846004,-1.30671799\C,0 ,0.85253602,4.04034185,0.20945001\H,0,-0.162247,4.31181479,0.506136\C, 0,1.25458598,2.7115829,0.81088799\C,0,1.32223701,1.05321503,2.63121605 \C,0,1.00586104,2.29079604,2.15476203\C,0,1.13094997,0.59637803,4.0629 1819\H,0,1.24694896,-1.55345595,4.59049892\N,0,1.823982,0.008348,1.872 88499\N,0,6.28497505,-0.018244,-0.006018\C,0,4.76617002,1.097278,1.099 67804\C,0,6.11665201,0.94090998,0.96983099\C,0,5.06025314,-0.40734401, -0.42996299\N,0,4.12010813,0.25036499,0.223364\H,0,4.89590311,-1.14764 5,-1.19476998\H,0,3.07495809,3.24821305,-1.16069996\H,0,0.95855898,-0. 26336899,-4.75191402\C,0,2.1270051,2.7133441,-1.30797005\H,0,0.067521, 3.34109211,-1.68904305\H,0,1.24873805,4.64937019,-1.88542104\H,0,1.534 70504,4.8317399,0.54515398\H,0,0.53661001,2.99841595,2.82548308\H,0,1. 542135,1.31191301,4.77579212\H,0,0.062167,0.50440401,4.27783012\H,0,2. 79962492,-0.72778898,4.59678221\H,0,1.80077899,-4.79455614,0.881495\H, 0,3.470788,-4.49162388,0.40752199\H,0,1.79348004,-2.57263303,-3.517893 08\H,0,2.64357901,-4.57936192,-1.86315405\H,0,2.678195,0.124752,-4.815 35006\H,0,7.16626406,-0.37142599,-0.34637699\H,0,4.22075176,1.75575495 ,1.75342298\H,0,6.94774294,1.41078103,1.46671295\H,0,0.44911,1.7570819 9,-3.48088789\S,0,-0.181922,-0.104517,-0.41531\C,0,-0.921929,-1.218665 96,0.84184903\H,0,-1.06030703,-0.682868,1.78194499\H,0,-0.28545001,-2. 08442211,1.01018\C,0,-2.30874109,-1.68898106,0.34187201\H,0,-2.6009850 5,-1.07857001,-0.51384002\N,0,-3.36677599,-1.56582797,1.34159601\H,0,- 3.37708998,-2.23861098,2.09913111\C,0,-2.24957395,-3.12266898,-0.22916 \O,0,-1.18802798,-3.70899105,-0.36974499\N,0,-3.41422391,-3.727566,-0. 631069\H,0,-3.23791003,-4.62550497,-1.05812001\C,0,-4.80042887,-3.3276 7105,-0.51417798\H,0,-5.40077209,-4.09943008,-1.00608099\H,0,-5.125150 2,-3.28724289,0.529755\C,0,-4.04678917,-0.401133,1.66662097\O,0,-4.770 46108,-0.36969501,2.64376402\C,0,-3.8503201,0.78376698,0.73217201\H,0, -2.788764,1.05510604,0.732759\H,0,-4.07145691,0.456184,-0.288643\C,0,- 4.70050287,1.99197698,1.12475896\H,0,-5.75104523,1.70335102,1.20455098 \H,0,-4.39339876,2.3462379,2.10932207\C,0,-4.57658482,3.15487003,0.125 508\H,0,-5.14109802,4.00278997,0.526438\N,0,-5.07590103,2.893502,-1.23 889506\H,0,-5.06082582,1.90536404,-1.47214699\H,0,-6.02579212,3.222162 01,-1.36134303\C,0,-3.11931491,3.66286707,0.029796\O,0,-2.7283299,3.94 205689,-1.21550798\H,0,-3.51264596,3.70957208,-1.77304101\O,0,-2.40454 197,3.80848908,0.99184102\C,0,-5.15162277,-1.99713397,-1.18603098\H,0, -6.77293015,-2.01231003,-0.137041\O,0,-6.35054588,-1.48509097,-0.82775 402\O,0,-4.45377684,-1.41714704,-1.96861005\\Version=IA64L-G03RevE.01\ State=2-A\HF=-389.3844941\S2=1.108879\S2-1=0.\S2A=0.867415\RMSD=6.038e -09\Thermal=0.\PG=C01 [X(C32H41Co1N9O6S1)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 1 hours 9 minutes 31.0 seconds. File lengths (MBytes): RWF= 1578 Int= 0 D2E= 0 Chk= 324 Scr= 1 Normal termination of Gaussian 03 at Sun May 25 11:03:01 2008.