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/366855/Gau-15783.inp -scrdir=/scratch/batch/366855/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 15786. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 23-Jun-2008 ****************************************** %Nproc=4 Will use up to 4 processors via shared memory. %Mem=250MW %NoSave %chk=td70pHFZp1.chk ----------------------------------- #P HF/6-311G** SCF(Save) Stable=Opt ----------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,36=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 8/6=1,10=90,11=11/1; 9/8=-3,42=1,46=1/14; 5/5=2,8=3,13=1,17=40,36=1,38=5/2,8(-2); 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Jun 23 23:34:43 2008, MaxMem= 262144000 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----- td70p ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 2.2262 -1.84691 -0.23516 Co 2.07645 0.07415 -0.04284 N 1.87368 1.96548 -0.05173 N 2.24798 0.32538 -1.91811 C 2.08115 -2.52389 -1.43255 C 2.04019 -1.07983 2.62724 C 2.35647 -2.34508 2.13703 C 1.82817 -0.77555 4.09349 H 2.48421 -3.13974 2.86086 C 2.35478 -2.70402 0.79047 C 2.44179 -4.13095 0.30028 C 2.01817 -4.01112 -1.17352 H 0.98111 -4.33388 -1.2987 C 1.96444 -1.93546 -2.66006 C 2.00757 -0.52622 -2.86949 C 1.77921 0.18472 -4.1893 C 1.50703 1.63669 -3.72464 H 1.7839 2.38528 -4.4679 C 2.3661 1.70329 -2.4528 H 3.41117 1.82623 -2.76841 C 1.00132 3.75846 -1.30672 C 0.85254 4.04034 0.20945 H -0.16225 4.31182 0.50614 C 1.25459 2.71158 0.81089 C 1.32224 1.05322 2.63122 C 1.00586 2.2908 2.15476 C 1.13095 0.59638 4.06292 H 1.24695 -1.55346 4.5905 N 1.82398 0.00835 1.87289 N 6.28498 -0.01824 -0.00602 C 4.76617 1.09728 1.09968 C 6.11665 0.94091 0.96983 C 5.06025 -0.40734 -0.42996 N 4.12011 0.25037 0.22336 H 4.8959 -1.14765 -1.19477 H 3.07496 3.24821 -1.1607 H 0.95856 -0.26337 -4.75191 C 2.12701 2.71334 -1.30797 H 0.06752 3.34109 -1.68904 H 1.24874 4.64937 -1.88542 H 1.53471 4.83174 0.54515 H 0.53661 2.99842 2.82548 H 1.54214 1.31191 4.77579 H 0.06217 0.5044 4.27783 H 2.79963 -0.72779 4.59678 H 1.80078 -4.79456 0.8815 H 3.47079 -4.49162 0.40752 H 1.79348 -2.57263 -3.51789 H 2.64358 -4.57936 -1.86315 H 2.6782 0.12475 -4.81535 H 7.16626 -0.37143 -0.34638 H 4.22075 1.75576 1.75342 H 6.94774 1.41078 1.46671 H 0.44911 1.75708 -3.48089 S -0.18192 -0.10452 -0.41531 C -0.92193 -1.21867 0.84185 H -1.06031 -0.68287 1.78195 H -0.28545 -2.08442 1.01018 C -2.30874 -1.68898 0.34187 H -2.60099 -1.07857 -0.51384 N -3.36678 -1.56583 1.3416 H -3.37709 -2.23861 2.09913 C -2.24957 -3.12267 -0.22916 O -1.18803 -3.70899 -0.36975 N -3.41422 -3.72757 -0.63107 H -3.23791 -4.62551 -1.05812 C -4.80043 -3.32767 -0.51418 H -5.40077 -4.09943 -1.00608 H -5.12515 -3.28724 0.52976 C -4.04679 -0.40113 1.66662 O -4.77046 -0.3697 2.64376 C -3.85032 0.78377 0.73217 H -2.78876 1.05511 0.73276 H -4.07146 0.45618 -0.28864 C -4.7005 1.99198 1.12476 H -5.75105 1.70335 1.20455 H -4.3934 2.34624 2.10932 C -4.57659 3.15487 0.12551 H -5.1411 4.00279 0.52644 N -5.0759 2.8935 -1.2389 H -5.06083 1.90536 -1.47215 H -6.02579 3.22216 -1.36134 C -3.11931 3.66287 0.0298 O -2.72833 3.94206 -1.21551 H -3.51265 3.70957 -1.77304 O -2.40454 3.80849 0.99184 C -5.15162 -1.99713 -1.18603 H -6.77293 -2.01231 -0.13704 O -6.35055 -1.48509 -0.82775 O -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 Mon Jun 23 23:34:43 2008, MaxMem= 262144000 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Stoichiometry C32H41CoN9O6S(1+) Framework group C1[X(C32H41CoN9O6S)] Deg. of freedom 264 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.226202 -1.846905 -0.235156 2 27 0 2.076445 0.074146 -0.042844 3 7 0 1.873675 1.965475 -0.051729 4 7 0 2.247981 0.325379 -1.918110 5 6 0 2.081149 -2.523890 -1.432545 6 6 0 2.040193 -1.079832 2.627243 7 6 0 2.356472 -2.345083 2.137032 8 6 0 1.828172 -0.775553 4.093491 9 1 0 2.484213 -3.139742 2.860863 10 6 0 2.354782 -2.704023 0.790471 11 6 0 2.441791 -4.130953 0.300279 12 6 0 2.018168 -4.011122 -1.173520 13 1 0 0.981111 -4.333881 -1.298697 14 6 0 1.964440 -1.935460 -2.660062 15 6 0 2.007567 -0.526220 -2.869485 16 6 0 1.779205 0.184718 -4.189297 17 6 0 1.507029 1.636693 -3.724644 18 1 0 1.783902 2.385283 -4.467895 19 6 0 2.366099 1.703290 -2.452802 20 1 0 3.411168 1.826234 -2.768409 21 6 0 1.001319 3.758460 -1.306718 22 6 0 0.852536 4.040342 0.209450 23 1 0 -0.162247 4.311815 0.506136 24 6 0 1.254586 2.711583 0.810888 25 6 0 1.322237 1.053215 2.631216 26 6 0 1.005861 2.290796 2.154762 27 6 0 1.130950 0.596378 4.062918 28 1 0 1.246949 -1.553456 4.590499 29 7 0 1.823982 0.008348 1.872885 30 7 0 6.284975 -0.018244 -0.006018 31 6 0 4.766170 1.097278 1.099678 32 6 0 6.116652 0.940910 0.969831 33 6 0 5.060253 -0.407344 -0.429963 34 7 0 4.120108 0.250365 0.223364 35 1 0 4.895903 -1.147645 -1.194770 36 1 0 3.074958 3.248213 -1.160700 37 1 0 0.958559 -0.263369 -4.751914 38 6 0 2.127005 2.713344 -1.307970 39 1 0 0.067521 3.341092 -1.689043 40 1 0 1.248738 4.649370 -1.885421 41 1 0 1.534705 4.831740 0.545154 42 1 0 0.536610 2.998416 2.825483 43 1 0 1.542135 1.311913 4.775792 44 1 0 0.062167 0.504404 4.277830 45 1 0 2.799625 -0.727789 4.596782 46 1 0 1.800779 -4.794556 0.881495 47 1 0 3.470788 -4.491624 0.407522 48 1 0 1.793480 -2.572633 -3.517893 49 1 0 2.643579 -4.579362 -1.863154 50 1 0 2.678195 0.124752 -4.815350 51 1 0 7.166264 -0.371426 -0.346377 52 1 0 4.220752 1.755755 1.753423 53 1 0 6.947743 1.410781 1.466713 54 1 0 0.449110 1.757082 -3.480888 55 16 0 -0.181922 -0.104517 -0.415310 56 6 0 -0.921929 -1.218666 0.841849 57 1 0 -1.060307 -0.682868 1.781945 58 1 0 -0.285450 -2.084422 1.010180 59 6 0 -2.308741 -1.688981 0.341872 60 1 0 -2.600985 -1.078570 -0.513840 61 7 0 -3.366776 -1.565828 1.341596 62 1 0 -3.377090 -2.238611 2.099131 63 6 0 -2.249574 -3.122669 -0.229160 64 8 0 -1.188028 -3.708991 -0.369745 65 7 0 -3.414224 -3.727566 -0.631069 66 1 0 -3.237910 -4.625505 -1.058120 67 6 0 -4.800429 -3.327671 -0.514178 68 1 0 -5.400772 -4.099430 -1.006081 69 1 0 -5.125150 -3.287243 0.529755 70 6 0 -4.046789 -0.401133 1.666621 71 8 0 -4.770461 -0.369695 2.643764 72 6 0 -3.850320 0.783767 0.732172 73 1 0 -2.788764 1.055106 0.732759 74 1 0 -4.071457 0.456184 -0.288643 75 6 0 -4.700503 1.991977 1.124759 76 1 0 -5.751045 1.703351 1.204551 77 1 0 -4.393399 2.346238 2.109322 78 6 0 -4.576585 3.154870 0.125508 79 1 0 -5.141098 4.002790 0.526438 80 7 0 -5.075901 2.893502 -1.238895 81 1 0 -5.060826 1.905364 -1.472147 82 1 0 -6.025792 3.222162 -1.361343 83 6 0 -3.119315 3.662867 0.029796 84 8 0 -2.728330 3.942057 -1.215508 85 1 0 -3.512646 3.709572 -1.773041 86 8 0 -2.404542 3.808489 0.991841 87 6 0 -5.151623 -1.997134 -1.186031 88 1 0 -6.772930 -2.012310 -0.137041 89 8 0 -6.350546 -1.485091 -0.827754 90 8 0 -4.453777 -1.417147 -1.968610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869279 0.0518602 0.0449143 Leave Link 202 at Mon Jun 23 23:34:43 2008, MaxMem= 262144000 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 1164 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1164 basis functions, 1959 primitive gaussians, 1218 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 8464.9873787409 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 90 NActive= 90 NUniq= 90 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T Leave Link 301 at Mon Jun 23 23:34:44 2008, MaxMem= 262144000 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1164 RedAO= T NBF= 1164 NBsUse= 1164 1.00D-06 NBFU= 1164 Leave Link 302 at Mon Jun 23 23:34:53 2008, MaxMem= 262144000 cpu: 18.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 23 23:34:55 2008, MaxMem= 262144000 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.42D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -3956.81658317467 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Jun 23 23:35:20 2008, MaxMem= 262144000 cpu: 75.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 5224004 IEndB= 5224004 NGot= 262144000 MDV= 258421379 LenX= 258421379 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Petite list used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3945.77347426798 DIIS: error= 1.86D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3945.77347426798 IErMin= 1 ErrMin= 1.86D-01 ErrMax= 1.86D-01 EMaxC= 1.00D-01 BMatC= 1.49D+01 BMatP= 1.49D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.619 Goal= None Shift= 0.000 GapD= 1.619 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.17D-02 MaxDP=7.93D+00 OVMax= 9.17D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-03 CP: 9.97D-01 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3948.91482872658 Delta-E= -3.141354458596 Rises=F Damp=T DIIS: error= 4.23D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3948.91482872658 IErMin= 2 ErrMin= 4.23D-02 ErrMax= 4.23D-02 EMaxC= 1.00D-01 BMatC= 3.43D+00 BMatP= 1.49D+01 IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 Coeff-Com: -0.264D+00 0.126D+01 Coeff-En: 0.325D-02 0.997D+00 Coeff: -0.151D+00 0.115D+01 Gap= -0.244 Goal= None Shift= 0.000 RMSDP=3.06D-03 MaxDP=1.73D+00 DE=-3.14D+00 OVMax= 8.13D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.91D-03 CP: 9.46D-01 1.88D-01 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3952.99705048737 Delta-E= -4.082221760793 Rises=F Damp=F DIIS: error= 5.66D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3952.99705048737 IErMin= 2 ErrMin= 4.23D-02 ErrMax= 5.66D-02 EMaxC= 1.00D-01 BMatC= 1.91D+00 BMatP= 3.43D+00 IDIUse=3 WtCom= 4.34D-01 WtEn= 5.66D-01 Coeff-Com: 0.220D+00-0.148D-02 0.782D+00 Coeff-En: 0.704D-01 0.000D+00 0.930D+00 Coeff: 0.135D+00-0.642D-03 0.865D+00 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=2.84D-01 DE=-4.08D+00 OVMax= 2.40D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-03 CP: 9.69D-01 9.19D-02 6.25D-01 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3953.27343370382 Delta-E= -0.276383216451 Rises=F Damp=F DIIS: error= 4.56D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3953.27343370382 IErMin= 2 ErrMin= 4.23D-02 ErrMax= 4.56D-02 EMaxC= 1.00D-01 BMatC= 1.85D+00 BMatP= 1.91D+00 IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 Coeff-Com: -0.650D-01 0.116D+00 0.426D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.431D+00 0.569D+00 Coeff: -0.353D-01 0.629D-01 0.428D+00 0.544D+00 Gap= 0.442 Goal= None Shift= 0.000 RMSDP=7.54D-04 MaxDP=6.33D-02 DE=-2.76D-01 OVMax= 1.04D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.41D-04 CP: 9.51D-01 1.08D-01 8.16D-01 5.36D-01 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.07561389011 Delta-E= -0.802180186292 Rises=F Damp=F DIIS: error= 7.19D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3954.07561389011 IErMin= 5 ErrMin= 7.19D-03 ErrMax= 7.19D-03 EMaxC= 1.00D-01 BMatC= 2.40D-02 BMatP= 1.85D+00 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.19D-02 Coeff-Com: -0.768D-02-0.187D-02-0.226D-01 0.493D-01 0.983D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.712D-02-0.173D-02-0.210D-01 0.458D-01 0.984D+00 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=1.76D-02 DE=-8.02D-01 OVMax= 5.16D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 9.48D-01 1.13D-01 8.27D-01 5.44D-01 1.25D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.11837285988 Delta-E= -0.042758969768 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3954.11837285988 IErMin= 6 ErrMin= 3.45D-03 ErrMax= 3.45D-03 EMaxC= 1.00D-01 BMatC= 7.04D-03 BMatP= 2.40D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.45D-02 Coeff-Com: 0.449D-02 0.149D-02-0.464D-01-0.920D-01 0.691D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.434D-02 0.144D-02-0.448D-01-0.888D-01 0.667D-01 0.106D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.41D-02 DE=-4.28D-02 OVMax= 2.97D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 7.22D-05 CP: 9.47D-01 1.22D-01 8.29D-01 5.13D-01 1.45D+00 CP: 1.45D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13016908084 Delta-E= -0.011796220959 Rises=F Damp=F DIIS: error= 7.46D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3954.13016908084 IErMin= 7 ErrMin= 7.46D-04 ErrMax= 7.46D-04 EMaxC= 1.00D-01 BMatC= 7.92D-04 BMatP= 7.04D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-03 Coeff-Com: 0.451D-02-0.380D-02-0.242D-03-0.261D-01-0.115D+00 0.150D+00 Coeff-Com: 0.990D+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: 0.447D-02-0.377D-02-0.240D-03-0.259D-01-0.114D+00 0.149D+00 Coeff: 0.990D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=7.87D-03 DE=-1.18D-02 OVMax= 1.71D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 9.47D-01 1.25D-01 8.32D-01 5.01D-01 1.50D+00 CP: 1.71D+00 1.25D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13219901139 Delta-E= -0.002029930547 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3954.13219901139 IErMin= 8 ErrMin= 3.80D-04 ErrMax= 3.80D-04 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 7.92D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: 0.583D-03-0.134D-02 0.977D-02 0.919D-02-0.244D-01-0.177D+00 Coeff-Com: 0.220D+00 0.964D+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: 0.580D-03-0.134D-02 0.974D-02 0.915D-02-0.243D-01-0.176D+00 Coeff: 0.219D+00 0.964D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=5.07D-03 DE=-2.03D-03 OVMax= 7.68D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 9.47D-01 1.28D-01 8.32D-01 4.94D-01 1.51D+00 CP: 1.80D+00 1.48D+00 1.27D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13267807241 Delta-E= -0.000479061026 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3954.13267807241 IErMin= 9 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 4.00D-05 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.727D-03 0.686D-03 0.113D-02 0.463D-02 0.278D-01-0.411D-01 Coeff-Com: -0.170D+00 0.421D-02 0.117D+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: -0.725D-03 0.684D-03 0.113D-02 0.461D-02 0.278D-01-0.410D-01 Coeff: -0.169D+00 0.420D-02 0.117D+01 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.43D-03 DE=-4.79D-04 OVMax= 4.83D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.12D-06 CP: 9.47D-01 1.28D-01 8.32D-01 4.93D-01 1.51D+00 CP: 1.83D+00 1.55D+00 1.60D+00 1.50D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13283216970 Delta-E= -0.000154097290 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3954.13283216970 IErMin=10 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 4.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.268D-03 0.483D-03-0.188D-02-0.189D-02 0.784D-02 0.353D-01 Coeff-Com: -0.547D-01-0.223D+00 0.221D-01 0.122D+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: -0.268D-03 0.482D-03-0.188D-02-0.189D-02 0.782D-02 0.353D-01 Coeff: -0.546D-01-0.222D+00 0.221D-01 0.122D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=8.25D-04 DE=-1.54D-04 OVMax= 2.62D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 9.47D-01 1.28D-01 8.32D-01 4.93D-01 1.51D+00 CP: 1.84D+00 1.58D+00 1.75D+00 1.90D+00 1.57D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13289014413 Delta-E= -0.000057974430 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3954.13289014413 IErMin=11 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 1.18D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.146D-03-0.174D-03-0.892D-04-0.906D-03-0.715D-02 0.673D-02 Coeff-Com: 0.401D-01 0.124D-01-0.292D+00-0.581D-01 0.130D+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: 0.146D-03-0.174D-03-0.891D-04-0.905D-03-0.714D-02 0.672D-02 Coeff: 0.401D-01 0.124D-01-0.292D+00-0.580D-01 0.130D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=5.11D-04 DE=-5.80D-05 OVMax= 2.14D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 9.47D-01 1.28D-01 8.32D-01 4.93D-01 1.51D+00 CP: 1.84D+00 1.59D+00 1.81D+00 2.07D+00 2.09D+00 CP: 1.61D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13291576885 Delta-E= -0.000025624713 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3954.13291576885 IErMin=12 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 4.52D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.973D-04-0.168D-03 0.630D-03 0.725D-03-0.261D-02-0.103D-01 Coeff-Com: 0.154D-01 0.732D-01-0.409D-02-0.445D+00 0.348D-01 0.134D+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: 0.972D-04-0.168D-03 0.630D-03 0.724D-03-0.260D-02-0.103D-01 Coeff: 0.154D-01 0.731D-01-0.408D-02-0.445D+00 0.347D-01 0.134D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=4.88D-04 DE=-2.56D-05 OVMax= 1.90D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 9.47D-01 1.28D-01 8.32D-01 4.93D-01 1.51D+00 CP: 1.84D+00 1.59D+00 1.83D+00 2.14D+00 2.37D+00 CP: 2.25D+00 1.93D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13293134660 Delta-E= -0.000015577760 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3954.13293134660 IErMin=13 ErrMin= 6.70D-05 ErrMax= 6.70D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.168D-04-0.743D-04 0.369D-03 0.389D-02-0.580D-03 Coeff-Com: -0.224D-01-0.144D-01 0.160D+00 0.750D-01-0.738D+00-0.112D+00 Coeff-Com: 0.165D+01 Coeff: 0.142D-04-0.168D-04-0.743D-04 0.369D-03 0.389D-02-0.580D-03 Coeff: -0.224D-01-0.144D-01 0.160D+00 0.750D-01-0.738D+00-0.112D+00 Coeff: 0.165D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=5.44D-04 DE=-1.56D-05 OVMax= 1.87D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 9.37D-07 CP: 9.47D-01 1.28D-01 8.32D-01 4.92D-01 1.51D+00 CP: 1.84D+00 1.59D+00 1.84D+00 2.17D+00 2.54D+00 CP: 2.77D+00 3.00D+00 2.21D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13294346768 Delta-E= -0.000012121076 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3954.13294346768 IErMin=14 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-04 0.914D-04-0.388D-03-0.401D-03 0.880D-03 0.578D-02 Coeff-Com: -0.680D-02-0.393D-01-0.694D-02 0.246D+00-0.145D-01-0.731D+00 Coeff-Com: 0.137D-02 0.155D+01 Coeff: -0.463D-04 0.914D-04-0.388D-03-0.401D-03 0.880D-03 0.578D-02 Coeff: -0.680D-02-0.393D-01-0.694D-02 0.246D+00-0.145D-01-0.731D+00 Coeff: 0.137D-02 0.155D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=4.57D-04 DE=-1.21D-05 OVMax= 1.42D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 9.47D-01 1.28D-01 8.32D-01 4.92D-01 1.51D+00 CP: 1.84D+00 1.58D+00 1.84D+00 2.18D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.82D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295006123 Delta-E= -0.000006593551 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3954.13295006123 IErMin=15 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 6.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04 0.699D-04 0.374D-04-0.777D-04-0.113D-02-0.632D-03 Coeff-Com: 0.714D-02 0.475D-02-0.500D-01-0.264D-01 0.229D+00 0.471D-01 Coeff-Com: -0.474D+00-0.970D-01 0.136D+01 Coeff: -0.567D-04 0.699D-04 0.374D-04-0.777D-04-0.113D-02-0.632D-03 Coeff: 0.714D-02 0.475D-02-0.500D-01-0.264D-01 0.229D+00 0.471D-01 Coeff: -0.474D+00-0.970D-01 0.136D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.32D-04 DE=-6.59D-06 OVMax= 8.72D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 9.95D-07 CP: 9.47D-01 1.28D-01 8.32D-01 4.92D-01 1.51D+00 CP: 1.84D+00 1.59D+00 1.84D+00 2.18D+00 2.66D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.60D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295254937 Delta-E= -0.000002488139 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3954.13295254937 IErMin=16 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-04-0.870D-04 0.260D-03 0.248D-03 0.689D-04-0.362D-02 Coeff-Com: 0.266D-02 0.250D-01 0.232D-01-0.161D+00-0.688D-01 0.506D+00 Coeff-Com: 0.170D+00-0.114D+01-0.450D+00 0.210D+01 Coeff: 0.506D-04-0.870D-04 0.260D-03 0.248D-03 0.689D-04-0.362D-02 Coeff: 0.266D-02 0.250D-01 0.232D-01-0.161D+00-0.688D-01 0.506D+00 Coeff: 0.170D+00-0.114D+01-0.450D+00 0.210D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.99D-04 DE=-2.49D-06 OVMax= 1.27D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 4.89D-07 CP: 9.47D-01 1.28D-01 8.32D-01 4.92D-01 1.51D+00 CP: 1.84D+00 1.59D+00 1.84D+00 2.18D+00 2.69D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.32D+00 CP: 2.44D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295490430 Delta-E= -0.000002354933 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3954.13295490430 IErMin=17 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-04-0.105D-03-0.343D-04 0.206D-04 0.234D-03 0.112D-02 Coeff-Com: -0.290D-02-0.968D-03 0.245D-01-0.143D-02-0.117D+00 0.189D-01 Coeff-Com: 0.220D+00 0.987D-02-0.681D+00-0.328D-01 0.156D+01 Coeff: 0.807D-04-0.105D-03-0.343D-04 0.206D-04 0.234D-03 0.112D-02 Coeff: -0.290D-02-0.968D-03 0.245D-01-0.143D-02-0.117D+00 0.189D-01 Coeff: 0.220D+00 0.987D-02-0.681D+00-0.328D-01 0.156D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.25D-04 DE=-2.35D-06 OVMax= 9.97D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 5.53D-07 CP: 9.47D-01 1.28D-01 8.32D-01 4.92D-01 1.51D+00 CP: 1.84D+00 1.58D+00 1.84D+00 2.19D+00 2.73D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.81D+00 CP: 3.00D+00 1.97D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295586493 Delta-E= -0.000000960623 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3954.13295586493 IErMin=18 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 8.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-05 0.113D-04-0.397D-04-0.259D-05-0.196D-03 0.716D-03 Coeff-Com: -0.935D-03-0.446D-02-0.593D-02 0.250D-01 0.187D-01-0.891D-01 Coeff-Com: -0.430D-01 0.261D+00 0.793D-01-0.605D+00 0.620D-01 0.130D+01 Coeff: -0.328D-05 0.113D-04-0.397D-04-0.259D-05-0.196D-03 0.716D-03 Coeff: -0.935D-03-0.446D-02-0.593D-02 0.250D-01 0.187D-01-0.891D-01 Coeff: -0.430D-01 0.261D+00 0.793D-01-0.605D+00 0.620D-01 0.130D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=1.14D-04 DE=-9.61D-07 OVMax= 5.07D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 9.47D-01 1.28D-01 8.32D-01 4.92D-01 1.51D+00 CP: 1.84D+00 1.58D+00 1.84D+00 2.20D+00 2.75D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.59D+00 1.91D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295607168 Delta-E= -0.000000206755 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3954.13295607168 IErMin=19 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.161D-04 0.649D-05-0.114D-04 0.289D-04-0.151D-03 Coeff-Com: -0.323D-04-0.853D-03-0.422D-02 0.810D-02 0.173D-01-0.260D-01 Coeff-Com: -0.350D-01 0.636D-01 0.682D-01-0.714D-01-0.210D+00 0.158D+00 Coeff-Com: 0.103D+01 Coeff: -0.114D-04 0.161D-04 0.649D-05-0.114D-04 0.289D-04-0.151D-03 Coeff: -0.323D-04-0.853D-03-0.422D-02 0.810D-02 0.173D-01-0.260D-01 Coeff: -0.350D-01 0.636D-01 0.682D-01-0.714D-01-0.210D+00 0.158D+00 Coeff: 0.103D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=2.69D-05 DE=-2.07D-07 OVMax= 1.21D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295609297 Delta-E= -0.000000021291 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3954.13295609297 IErMin=20 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-06-0.153D-05 0.317D-05-0.202D-04 0.946D-04-0.686D-04 Coeff-Com: 0.610D-04 0.163D-03 0.895D-03 0.905D-03-0.393D-02 0.547D-03 Coeff-Com: 0.709D-02-0.109D-01-0.331D-01 0.933D-01-0.579D-02-0.280D+00 Coeff-Com: 0.537D-01 0.118D+01 Coeff: 0.770D-06-0.153D-05 0.317D-05-0.202D-04 0.946D-04-0.686D-04 Coeff: 0.610D-04 0.163D-03 0.895D-03 0.905D-03-0.393D-02 0.547D-03 Coeff: 0.709D-02-0.109D-01-0.331D-01 0.933D-01-0.579D-02-0.280D+00 Coeff: 0.537D-01 0.118D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=9.71D-08 MaxDP=1.17D-05 DE=-2.13D-08 OVMax= 5.42D-05 Cycle 21 Pass 1 IDiag 1: RMSU= 9.70D-08 CP: 1.00D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295609766 Delta-E= -0.000000004688 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3954.13295609766 IErMin=20 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-07-0.423D-05-0.647D-05-0.958D-06 0.626D-04 0.481D-04 Coeff-Com: -0.159D-03 0.325D-03 0.731D-03-0.886D-03-0.292D-02 0.985D-03 Coeff-Com: 0.393D-02-0.251D-02 0.419D-02 0.142D-01-0.347D-01-0.174D+00 Coeff-Com: 0.232D+00 0.959D+00 Coeff: 0.273D-07-0.423D-05-0.647D-05-0.958D-06 0.626D-04 0.481D-04 Coeff: -0.159D-03 0.325D-03 0.731D-03-0.886D-03-0.292D-02 0.985D-03 Coeff: 0.393D-02-0.251D-02 0.419D-02 0.142D-01-0.347D-01-0.174D+00 Coeff: 0.232D+00 0.959D+00 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.06D-06 DE=-4.69D-09 OVMax= 1.04D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.24D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295609814 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3954.13295609814 IErMin=20 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-06 0.292D-05-0.127D-04 0.903D-05 0.858D-05 0.221D-04 Coeff-Com: 0.133D-03-0.595D-03-0.446D-03 0.130D-02 0.141D-02-0.178D-02 Coeff-Com: -0.244D-02-0.501D-02 0.683D-02 0.347D-01-0.500D-01-0.101D+00 Coeff-Com: 0.572D-01 0.106D+01 Coeff: -0.317D-06 0.292D-05-0.127D-04 0.903D-05 0.858D-05 0.221D-04 Coeff: 0.133D-03-0.595D-03-0.446D-03 0.130D-02 0.141D-02-0.178D-02 Coeff: -0.244D-02-0.501D-02 0.683D-02 0.347D-01-0.500D-01-0.101D+00 Coeff: 0.572D-01 0.106D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=9.46D-07 DE=-4.78D-10 OVMax= 4.11D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 6.43D-09 CP: 1.00D+00 1.30D+00 1.26D+00 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. E= -3954.13295609822 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3954.13295609822 IErMin=20 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 5.51D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-06 0.350D-07 0.125D-05-0.828D-05-0.489D-04-0.163D-03 Coeff-Com: 0.172D-03 0.492D-03 0.159D-04-0.917D-03 0.862D-04 0.180D-02 Coeff-Com: -0.675D-03-0.623D-02 0.963D-02 0.194D-01-0.233D-01-0.172D+00 Coeff-Com: 0.530D-01 0.112D+01 Coeff: 0.103D-06 0.350D-07 0.125D-05-0.828D-05-0.489D-04-0.163D-03 Coeff: 0.172D-03 0.492D-03 0.159D-04-0.917D-03 0.862D-04 0.180D-02 Coeff: -0.675D-03-0.623D-02 0.963D-02 0.194D-01-0.233D-01-0.172D+00 Coeff: 0.530D-01 0.112D+01 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=5.11D-07 DE=-8.37D-11 OVMax= 1.73D-06 SCF Done: E(RHF) = -3954.13295610 A.U. after 23 cycles Convg = 0.5031D-08 -V/T = 2.0003 S**2 = 0.0000 KE= 3.952791705967D+03 PE=-2.623289711783D+04 EE= 9.860985077025D+03 Leave Link 502 at Tue Jun 24 01:13:10 2008, MaxMem= 262144000 cpu: 22815.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -283.21801 -91.93973 -35.02895 -30.30080 -30.30022 Alpha occ. eigenvalues -- -30.29922 -20.69102 -20.65022 -20.62647 -20.60056 Alpha occ. eigenvalues -- -20.59423 -20.58772 -15.74054 -15.68603 -15.66933 Alpha occ. eigenvalues -- -15.66713 -15.66706 -15.65470 -15.65081 -15.64560 Alpha occ. eigenvalues -- -15.63285 -11.47259 -11.43931 -11.43804 -11.42717 Alpha occ. eigenvalues -- -11.42409 -11.41329 -11.41273 -11.39629 -11.39551 Alpha occ. eigenvalues -- -11.39393 -11.38766 -11.38437 -11.37570 -11.36258 Alpha occ. eigenvalues -- -11.35645 -11.35638 -11.35142 -11.35082 -11.34120 Alpha occ. eigenvalues -- -11.33623 -11.33589 -11.32828 -11.32583 -11.31640 Alpha occ. eigenvalues -- -11.30879 -11.30822 -11.30751 -11.30421 -11.30381 Alpha occ. eigenvalues -- -11.30349 -11.30308 -11.29729 -8.94443 -6.62702 Alpha occ. eigenvalues -- -6.62541 -6.62446 -4.65705 -3.14142 -3.14015 Alpha occ. eigenvalues -- -3.13765 -1.54621 -1.51276 -1.46946 -1.46881 Alpha occ. eigenvalues -- -1.45589 -1.45061 -1.41640 -1.39240 -1.37645 Alpha occ. eigenvalues -- -1.36785 -1.34409 -1.32208 -1.30046 -1.29662 Alpha occ. eigenvalues -- -1.27484 -1.19610 -1.15418 -1.15094 -1.14490 Alpha occ. eigenvalues -- -1.14383 -1.13334 -1.13178 -1.12633 -1.11314 Alpha occ. eigenvalues -- -1.11170 -1.08852 -1.06824 -1.05638 -1.03930 Alpha occ. eigenvalues -- -1.00141 -0.98094 -0.97498 -0.95584 -0.93682 Alpha occ. eigenvalues -- -0.93512 -0.92466 -0.92182 -0.90666 -0.90124 Alpha occ. eigenvalues -- -0.89128 -0.88221 -0.87164 -0.86334 -0.85934 Alpha occ. eigenvalues -- -0.85226 -0.85071 -0.83986 -0.83359 -0.81480 Alpha occ. eigenvalues -- -0.79624 -0.78949 -0.78769 -0.78646 -0.78347 Alpha occ. eigenvalues -- -0.78177 -0.77605 -0.77465 -0.77188 -0.76590 Alpha occ. eigenvalues -- -0.75752 -0.75129 -0.74725 -0.74231 -0.74113 Alpha occ. eigenvalues -- -0.73635 -0.73309 -0.72723 -0.72160 -0.72006 Alpha occ. eigenvalues -- -0.71999 -0.71944 -0.71740 -0.71043 -0.70401 Alpha occ. eigenvalues -- -0.69885 -0.69201 -0.68396 -0.67750 -0.67493 Alpha occ. eigenvalues -- -0.67107 -0.66872 -0.66697 -0.65964 -0.65488 Alpha occ. eigenvalues -- -0.64978 -0.64814 -0.64262 -0.63876 -0.63696 Alpha occ. eigenvalues -- -0.63157 -0.62864 -0.62783 -0.62376 -0.62221 Alpha occ. eigenvalues -- -0.61795 -0.61627 -0.61375 -0.60903 -0.60709 Alpha occ. eigenvalues -- -0.60149 -0.60097 -0.59284 -0.59261 -0.58774 Alpha occ. eigenvalues -- -0.58604 -0.58509 -0.57977 -0.57411 -0.56786 Alpha occ. eigenvalues -- -0.56701 -0.56456 -0.55631 -0.55297 -0.55023 Alpha occ. eigenvalues -- -0.53960 -0.53591 -0.52629 -0.52178 -0.51986 Alpha occ. eigenvalues -- -0.51626 -0.50570 -0.50389 -0.48899 -0.47883 Alpha occ. eigenvalues -- -0.47423 -0.46244 -0.45282 -0.43912 -0.42057 Alpha occ. eigenvalues -- -0.40632 -0.36676 -0.36360 Alpha virt. eigenvalues -- -0.03788 0.00379 0.03998 0.04768 0.05363 Alpha virt. eigenvalues -- 0.05616 0.05670 0.06383 0.06965 0.07050 Alpha virt. eigenvalues -- 0.07889 0.08276 0.08299 0.08488 0.08682 Alpha virt. eigenvalues -- 0.09083 0.09697 0.09805 0.09998 0.10329 Alpha virt. eigenvalues -- 0.10596 0.11072 0.11615 0.11676 0.11920 Alpha virt. eigenvalues -- 0.12285 0.12574 0.12664 0.13124 0.13387 Alpha virt. eigenvalues -- 0.13762 0.13886 0.14281 0.14499 0.14806 Alpha virt. eigenvalues -- 0.15382 0.15641 0.16401 0.16586 0.16974 Alpha virt. eigenvalues -- 0.17268 0.17307 0.17972 0.18639 0.19004 Alpha virt. eigenvalues -- 0.19061 0.19662 0.19767 0.20073 0.20365 Alpha virt. eigenvalues -- 0.20939 0.22196 0.22662 0.22993 0.23114 Alpha virt. eigenvalues -- 0.24173 0.24230 0.24707 0.24795 0.25349 Alpha virt. eigenvalues -- 0.25554 0.25810 0.26215 0.26697 0.26925 Alpha virt. eigenvalues -- 0.27535 0.27937 0.28535 0.29250 0.29669 Alpha virt. eigenvalues -- 0.30050 0.30559 0.31017 0.31167 0.31330 Alpha virt. eigenvalues -- 0.31759 0.32048 0.32404 0.32897 0.33100 Alpha virt. eigenvalues -- 0.33457 0.34440 0.34798 0.35266 0.35359 Alpha virt. eigenvalues -- 0.36096 0.36798 0.37030 0.37297 0.37855 Alpha virt. eigenvalues -- 0.38445 0.38624 0.38879 0.39502 0.39909 Alpha virt. eigenvalues -- 0.40387 0.40501 0.40658 0.41343 0.41606 Alpha virt. eigenvalues -- 0.41844 0.42435 0.42666 0.43034 0.43247 Alpha virt. eigenvalues -- 0.43555 0.44044 0.44296 0.44746 0.44995 Alpha virt. eigenvalues -- 0.45534 0.46031 0.46232 0.46493 0.46645 Alpha virt. eigenvalues -- 0.46816 0.47120 0.47452 0.47592 0.47928 Alpha virt. eigenvalues -- 0.48386 0.48995 0.49404 0.49646 0.49735 Alpha virt. eigenvalues -- 0.49815 0.49972 0.50651 0.51081 0.51316 Alpha virt. eigenvalues -- 0.51482 0.52067 0.52266 0.52809 0.53175 Alpha virt. eigenvalues -- 0.53308 0.54210 0.54409 0.55204 0.55717 Alpha virt. eigenvalues -- 0.56275 0.56447 0.56972 0.57320 0.57696 Alpha virt. eigenvalues -- 0.58226 0.58680 0.58921 0.59134 0.59641 Alpha virt. eigenvalues -- 0.59824 0.60391 0.60654 0.61039 0.61315 Alpha virt. eigenvalues -- 0.61560 0.61664 0.62090 0.62513 0.63233 Alpha virt. eigenvalues -- 0.63426 0.63862 0.64298 0.64834 0.65114 Alpha virt. eigenvalues -- 0.65401 0.65658 0.66379 0.66606 0.66688 Alpha virt. eigenvalues -- 0.67034 0.67432 0.67724 0.68032 0.68181 Alpha virt. eigenvalues -- 0.68365 0.68598 0.68977 0.69191 0.69398 Alpha virt. eigenvalues -- 0.69437 0.69801 0.69968 0.70217 0.70442 Alpha virt. eigenvalues -- 0.70751 0.70857 0.71028 0.71164 0.71414 Alpha virt. eigenvalues -- 0.71527 0.71992 0.72309 0.72526 0.72598 Alpha virt. eigenvalues -- 0.72752 0.72991 0.73132 0.73455 0.73720 Alpha virt. eigenvalues -- 0.74009 0.74311 0.74381 0.75005 0.75161 Alpha virt. eigenvalues -- 0.75407 0.75826 0.75854 0.76403 0.76496 Alpha virt. eigenvalues -- 0.77003 0.77154 0.77383 0.77543 0.78048 Alpha virt. eigenvalues -- 0.78169 0.78611 0.79000 0.79046 0.79339 Alpha virt. eigenvalues -- 0.79533 0.80219 0.80322 0.80520 0.81032 Alpha virt. eigenvalues -- 0.81411 0.82104 0.82405 0.82726 0.82882 Alpha virt. eigenvalues -- 0.82991 0.83511 0.83686 0.84059 0.84106 Alpha virt. eigenvalues -- 0.84414 0.85181 0.85742 0.86470 0.86743 Alpha virt. eigenvalues -- 0.86883 0.87341 0.88077 0.88248 0.88705 Alpha virt. eigenvalues -- 0.89091 0.89193 0.89656 0.89993 0.90152 Alpha virt. eigenvalues -- 0.90838 0.90958 0.92029 0.92298 0.92729 Alpha virt. eigenvalues -- 0.93016 0.93616 0.93921 0.94466 0.94912 Alpha virt. eigenvalues -- 0.95317 0.95686 0.95991 0.96354 0.96823 Alpha virt. eigenvalues -- 0.97806 0.97862 0.98022 0.98961 0.99463 Alpha virt. eigenvalues -- 0.99762 1.00039 1.00722 1.01465 1.01684 Alpha virt. eigenvalues -- 1.02838 1.02931 1.03453 1.03916 1.03945 Alpha virt. eigenvalues -- 1.04344 1.05178 1.05604 1.05741 1.06087 Alpha virt. eigenvalues -- 1.06450 1.06775 1.07674 1.08192 1.09220 Alpha virt. eigenvalues -- 1.09613 1.10099 1.11059 1.11440 1.12271 Alpha virt. eigenvalues -- 1.12773 1.12887 1.13484 1.13947 1.14554 Alpha virt. eigenvalues -- 1.15505 1.16057 1.16807 1.17086 1.17613 Alpha virt. eigenvalues -- 1.18262 1.18634 1.19006 1.19124 1.19905 Alpha virt. eigenvalues -- 1.20298 1.20648 1.20944 1.21643 1.22199 Alpha virt. eigenvalues -- 1.22424 1.23032 1.23769 1.24262 1.24746 Alpha virt. eigenvalues -- 1.24977 1.25988 1.26262 1.26753 1.27876 Alpha virt. eigenvalues -- 1.28198 1.28403 1.28942 1.29154 1.29685 Alpha virt. eigenvalues -- 1.30437 1.30810 1.31642 1.32085 1.33022 Alpha virt. eigenvalues -- 1.33394 1.33895 1.34045 1.34498 1.35479 Alpha virt. eigenvalues -- 1.36416 1.36495 1.36882 1.37805 1.38382 Alpha virt. eigenvalues -- 1.38728 1.39672 1.39852 1.40265 1.40630 Alpha virt. eigenvalues -- 1.41770 1.42107 1.42717 1.43385 1.44029 Alpha virt. eigenvalues -- 1.44418 1.44965 1.44978 1.45287 1.46345 Alpha virt. eigenvalues -- 1.46744 1.47191 1.47363 1.47802 1.48172 Alpha virt. eigenvalues -- 1.48378 1.49306 1.50003 1.51223 1.51681 Alpha virt. eigenvalues -- 1.52354 1.53088 1.53699 1.54067 1.54731 Alpha virt. eigenvalues -- 1.55005 1.55845 1.56170 1.56818 1.57431 Alpha virt. eigenvalues -- 1.58441 1.58610 1.59380 1.59724 1.59799 Alpha virt. eigenvalues -- 1.60444 1.61037 1.61306 1.61917 1.62318 Alpha virt. eigenvalues -- 1.62531 1.62852 1.63432 1.63459 1.63993 Alpha virt. eigenvalues -- 1.64625 1.64763 1.65020 1.65566 1.65995 Alpha virt. eigenvalues -- 1.66418 1.66915 1.67280 1.67805 1.68231 Alpha virt. eigenvalues -- 1.68322 1.69005 1.69330 1.69564 1.70117 Alpha virt. eigenvalues -- 1.70335 1.70947 1.71475 1.71778 1.72597 Alpha virt. eigenvalues -- 1.72794 1.73089 1.73398 1.73750 1.73957 Alpha virt. eigenvalues -- 1.75198 1.75264 1.75448 1.75999 1.76275 Alpha virt. eigenvalues -- 1.76476 1.76558 1.76670 1.77001 1.77204 Alpha virt. eigenvalues -- 1.77983 1.78516 1.78601 1.79306 1.79325 Alpha virt. eigenvalues -- 1.79642 1.80264 1.80540 1.81208 1.81382 Alpha virt. eigenvalues -- 1.81895 1.82358 1.82616 1.82740 1.83161 Alpha virt. eigenvalues -- 1.83284 1.83658 1.84362 1.84496 1.84732 Alpha virt. eigenvalues -- 1.84985 1.85290 1.85614 1.85877 1.86337 Alpha virt. eigenvalues -- 1.86773 1.87409 1.87870 1.88019 1.88131 Alpha virt. eigenvalues -- 1.88677 1.88897 1.89012 1.89420 1.89710 Alpha virt. eigenvalues -- 1.90221 1.90560 1.90983 1.91575 1.91991 Alpha virt. eigenvalues -- 1.92355 1.92496 1.92899 1.93325 1.94250 Alpha virt. eigenvalues -- 1.94585 1.94770 1.95351 1.95706 1.95953 Alpha virt. eigenvalues -- 1.96337 1.96454 1.97022 1.97460 1.97829 Alpha virt. eigenvalues -- 1.97923 1.98507 1.99068 1.99119 1.99251 Alpha virt. eigenvalues -- 1.99848 2.00008 2.00559 2.00942 2.01719 Alpha virt. eigenvalues -- 2.01916 2.02157 2.02700 2.03276 2.03921 Alpha virt. eigenvalues -- 2.04125 2.04558 2.05147 2.05442 2.05602 Alpha virt. eigenvalues -- 2.05923 2.06712 2.06925 2.07284 2.07662 Alpha virt. eigenvalues -- 2.08986 2.09122 2.09664 2.10160 2.10465 Alpha virt. eigenvalues -- 2.11133 2.11420 2.11916 2.12231 2.12604 Alpha virt. eigenvalues -- 2.13422 2.14105 2.14423 2.15342 2.15464 Alpha virt. eigenvalues -- 2.16398 2.17029 2.17182 2.17543 2.18724 Alpha virt. eigenvalues -- 2.19179 2.19214 2.20221 2.21753 2.21810 Alpha virt. eigenvalues -- 2.22642 2.23297 2.23697 2.23915 2.25172 Alpha virt. eigenvalues -- 2.25496 2.25726 2.26016 2.26287 2.26865 Alpha virt. eigenvalues -- 2.27561 2.27773 2.28434 2.29052 2.30309 Alpha virt. eigenvalues -- 2.30512 2.30782 2.31778 2.32048 2.32310 Alpha virt. eigenvalues -- 2.32961 2.33369 2.34262 2.34900 2.35375 Alpha virt. eigenvalues -- 2.35633 2.36271 2.36709 2.37106 2.37386 Alpha virt. eigenvalues -- 2.37995 2.38677 2.39383 2.39592 2.40406 Alpha virt. eigenvalues -- 2.40774 2.41040 2.41611 2.43176 2.43940 Alpha virt. eigenvalues -- 2.44946 2.45100 2.45387 2.45916 2.46400 Alpha virt. eigenvalues -- 2.46722 2.47152 2.47593 2.48882 2.49041 Alpha virt. eigenvalues -- 2.49828 2.50066 2.51062 2.51512 2.52086 Alpha virt. eigenvalues -- 2.54128 2.54908 2.55923 2.57148 2.57642 Alpha virt. eigenvalues -- 2.58685 2.58969 2.59207 2.59662 2.60469 Alpha virt. eigenvalues -- 2.60866 2.61229 2.61456 2.62333 2.62575 Alpha virt. eigenvalues -- 2.63160 2.63389 2.63811 2.64307 2.65262 Alpha virt. eigenvalues -- 2.65887 2.66836 2.67842 2.68245 2.68929 Alpha virt. eigenvalues -- 2.69931 2.70281 2.70314 2.70945 2.71955 Alpha virt. eigenvalues -- 2.71968 2.72621 2.73054 2.73644 2.74301 Alpha virt. eigenvalues -- 2.75157 2.75289 2.75526 2.75805 2.77460 Alpha virt. eigenvalues -- 2.77883 2.78121 2.78627 2.79058 2.79318 Alpha virt. eigenvalues -- 2.79701 2.79820 2.80541 2.81339 2.81571 Alpha virt. eigenvalues -- 2.81996 2.82193 2.82446 2.83133 2.83437 Alpha virt. eigenvalues -- 2.83927 2.84374 2.84807 2.85046 2.85205 Alpha virt. eigenvalues -- 2.85896 2.86085 2.86311 2.87243 2.87357 Alpha virt. eigenvalues -- 2.87874 2.88028 2.88511 2.88543 2.89242 Alpha virt. eigenvalues -- 2.89756 2.90169 2.90476 2.90958 2.91266 Alpha virt. eigenvalues -- 2.91849 2.92021 2.92552 2.92581 2.93343 Alpha virt. eigenvalues -- 2.93581 2.93941 2.95333 2.95585 2.95695 Alpha virt. eigenvalues -- 2.96587 2.96952 2.97134 2.97917 2.98358 Alpha virt. eigenvalues -- 2.98613 2.99080 2.99257 2.99922 3.00267 Alpha virt. eigenvalues -- 3.01076 3.01793 3.01859 3.02268 3.03399 Alpha virt. eigenvalues -- 3.03614 3.04093 3.04862 3.05149 3.05530 Alpha virt. eigenvalues -- 3.06307 3.06935 3.07753 3.08265 3.08530 Alpha virt. eigenvalues -- 3.09128 3.09481 3.09538 3.09787 3.10717 Alpha virt. eigenvalues -- 3.10968 3.11555 3.11812 3.12431 3.13147 Alpha virt. eigenvalues -- 3.13335 3.13931 3.14384 3.15081 3.16382 Alpha virt. eigenvalues -- 3.16897 3.17503 3.18270 3.18362 3.19313 Alpha virt. eigenvalues -- 3.19754 3.20320 3.20854 3.21256 3.21868 Alpha virt. eigenvalues -- 3.22227 3.22819 3.23753 3.23885 3.24500 Alpha virt. eigenvalues -- 3.25046 3.25165 3.25415 3.25780 3.26806 Alpha virt. eigenvalues -- 3.27215 3.27600 3.28081 3.28731 3.29696 Alpha virt. eigenvalues -- 3.29775 3.30691 3.31076 3.32959 3.34504 Alpha virt. eigenvalues -- 3.34796 3.36130 3.36457 3.36808 3.39749 Alpha virt. eigenvalues -- 3.39806 3.41178 3.41712 3.42475 3.43048 Alpha virt. eigenvalues -- 3.43667 3.44023 3.45618 3.46886 3.46977 Alpha virt. eigenvalues -- 3.47359 3.48146 3.48933 3.49548 3.50527 Alpha virt. eigenvalues -- 3.51330 3.51696 3.53030 3.53428 3.53759 Alpha virt. eigenvalues -- 3.53869 3.54954 3.55703 3.56263 3.56542 Alpha virt. eigenvalues -- 3.57385 3.59848 3.60381 3.61454 3.62516 Alpha virt. eigenvalues -- 3.65968 3.67078 3.67744 3.67954 3.68824 Alpha virt. eigenvalues -- 3.69079 3.69644 3.69998 3.71224 3.72747 Alpha virt. eigenvalues -- 3.73723 3.74093 3.75050 3.76602 3.77641 Alpha virt. eigenvalues -- 3.80485 3.80978 3.81721 3.83566 3.84117 Alpha virt. eigenvalues -- 3.86918 3.87655 3.88741 3.89623 3.91248 Alpha virt. eigenvalues -- 3.92655 3.93494 3.93949 3.94897 3.95767 Alpha virt. eigenvalues -- 3.99686 4.00198 4.01352 4.02244 4.04879 Alpha virt. eigenvalues -- 4.05340 4.08859 4.09474 4.09736 4.10937 Alpha virt. eigenvalues -- 4.13488 4.13627 4.15194 4.16214 4.16805 Alpha virt. eigenvalues -- 4.17547 4.18542 4.18952 4.20501 4.20642 Alpha virt. eigenvalues -- 4.21392 4.22102 4.23069 4.23928 4.24271 Alpha virt. eigenvalues -- 4.25333 4.28333 4.28772 4.29536 4.29644 Alpha virt. eigenvalues -- 4.30206 4.31356 4.32078 4.35313 4.35578 Alpha virt. eigenvalues -- 4.35978 4.38729 4.39783 4.41316 4.42874 Alpha virt. eigenvalues -- 4.45296 4.45551 4.46047 4.50043 4.53176 Alpha virt. eigenvalues -- 4.54590 4.56338 4.57618 4.58766 4.59132 Alpha virt. eigenvalues -- 4.59472 4.60788 4.61610 4.62892 4.66868 Alpha virt. eigenvalues -- 4.69985 4.77369 4.78746 4.80178 4.82604 Alpha virt. eigenvalues -- 4.96959 4.99737 5.03334 5.08249 5.14388 Alpha virt. eigenvalues -- 5.15830 5.17675 5.20351 5.26745 5.28134 Alpha virt. eigenvalues -- 5.30675 5.31610 5.35734 5.36425 5.41405 Alpha virt. eigenvalues -- 5.45716 5.47103 5.47539 5.49199 5.50411 Alpha virt. eigenvalues -- 5.51783 5.53342 5.58462 5.59935 5.60866 Alpha virt. eigenvalues -- 5.63854 5.64086 5.75937 5.85709 6.02328 Alpha virt. eigenvalues -- 6.03246 6.16176 6.18382 6.28383 6.30771 Alpha virt. eigenvalues -- 6.66122 6.69731 6.86098 7.16878 7.41993 Alpha virt. eigenvalues -- 8.55426 8.70735 8.90378 8.92095 18.49883 Alpha virt. eigenvalues -- 18.55067 18.71293 24.78088 24.79347 24.80227 Alpha virt. eigenvalues -- 24.81232 24.81985 24.82832 24.83732 24.84074 Alpha virt. eigenvalues -- 24.85446 24.88766 24.90251 24.91668 24.92007 Alpha virt. eigenvalues -- 24.92917 24.93357 24.93573 24.94121 24.94378 Alpha virt. eigenvalues -- 24.95587 24.95890 24.96514 24.96773 24.98283 Alpha virt. eigenvalues -- 24.98399 24.98576 24.99208 25.00569 25.01389 Alpha virt. eigenvalues -- 25.19797 25.22176 25.23056 25.23820 29.20419 Alpha virt. eigenvalues -- 35.07707 35.24811 35.26382 36.81172 36.92926 Alpha virt. eigenvalues -- 36.93513 36.96696 36.97213 36.97696 36.98193 Alpha virt. eigenvalues -- 37.00515 37.03375 51.47572 51.51011 51.62912 Alpha virt. eigenvalues -- 51.63912 51.65039 51.67372 156.27255 192.44190 Alpha virt. eigenvalues -- 810.79455 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.832055 2 Co 1.706336 3 N -0.784321 4 N -0.786452 5 C 0.365732 6 C 0.401370 7 C -0.383055 8 C -0.182115 9 H 0.099384 10 C 0.398990 11 C -0.183528 12 C -0.182687 13 H 0.199306 14 C -0.322216 15 C 0.427319 16 C -0.208432 17 C -0.168413 18 H 0.123778 19 C 0.061948 20 H 0.120316 21 C -0.170426 22 C -0.225752 23 H 0.198664 24 C 0.430790 25 C 0.335055 26 C -0.305157 27 C -0.182510 28 H 0.149127 29 N -0.829583 30 N -0.407492 31 C 0.007934 32 C 0.040491 33 C 0.339053 34 N -0.592088 35 H 0.154035 36 H 0.123226 37 H 0.149837 38 C 0.060068 39 H 0.157882 40 H 0.116993 41 H 0.133422 42 H 0.112772 43 H 0.148063 44 H 0.160167 45 H 0.154825 46 H 0.155537 47 H 0.145432 48 H 0.101754 49 H 0.135094 50 H 0.140391 51 H 0.269925 52 H 0.141934 53 H 0.148978 54 H 0.146022 55 S -0.460286 56 C -0.280815 57 H 0.107511 58 H 0.142234 59 C -0.104327 60 H 0.234603 61 N -0.592617 62 H 0.242686 63 C 0.618157 64 O -0.510402 65 N -0.545543 66 H 0.256046 67 C -0.036983 68 H 0.157447 69 H 0.144508 70 C 0.541666 71 O -0.473545 72 C -0.354136 73 H 0.204642 74 H 0.148263 75 C -0.123538 76 H 0.119413 77 H 0.138039 78 C -0.086474 79 H 0.158918 80 N -0.579641 81 H 0.232273 82 H 0.233124 83 C 0.593699 84 O -0.423666 85 H 0.306467 86 O -0.493344 87 C 0.532172 88 H 0.279172 89 O -0.404190 90 O -0.437197 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.832055 2 Co 1.706336 3 N -0.784321 4 N -0.786452 5 C 0.365732 6 C 0.401370 7 C -0.283672 8 C 0.121838 9 H 0.000000 10 C 0.398990 11 C 0.117441 12 C 0.151714 13 H 0.000000 14 C -0.220461 15 C 0.427319 16 C 0.081797 17 C 0.101387 18 H 0.000000 19 C 0.182264 20 H 0.000000 21 C 0.104449 22 C 0.106334 23 H 0.000000 24 C 0.430790 25 C 0.335055 26 C -0.192385 27 C 0.125719 28 H 0.000000 29 N -0.829583 30 N -0.137567 31 C 0.149868 32 C 0.189470 33 C 0.493088 34 N -0.592088 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.183294 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 -0.460286 56 C -0.031070 57 H 0.000000 58 H 0.000000 59 C 0.130276 60 H 0.000000 61 N -0.349930 62 H 0.000000 63 C 0.618157 64 O -0.510402 65 N -0.289497 66 H 0.000000 67 C 0.264971 68 H 0.000000 69 H 0.000000 70 C 0.541666 71 O -0.473545 72 C -0.001232 73 H 0.000000 74 H 0.000000 75 C 0.133913 76 H 0.000000 77 H 0.000000 78 C 0.072444 79 H 0.000000 80 N -0.114244 81 H 0.000000 82 H 0.000000 83 C 0.593699 84 O -0.117199 85 H 0.000000 86 O -0.493344 87 C 0.532172 88 H 0.000000 89 O -0.125019 90 O -0.437197 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 26364.9044 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7310 Y= -4.8514 Z= -0.3780 Tot= 10.8799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.0683 YY= -247.7898 ZZ= -268.0659 XY= 10.9985 XZ= 7.3334 YZ= -4.3416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 67.9064 YY= -23.8152 ZZ= -44.0912 XY= 10.9985 XZ= 7.3334 YZ= -4.3416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 177.7328 YYY= -118.6837 ZZZ= -10.3231 XYY= -100.8965 XXY= -84.1484 XXZ= -79.8391 XZZ= 142.2875 YZZ= 1.0985 YYZ= -33.5036 XYZ= 22.3061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12535.0586 YYYY= -8852.9116 ZZZZ= -5366.7291 XXXY= 276.3877 XXXZ= 326.4618 YYYX= 250.5313 YYYZ= 45.6676 ZZZX= 157.4331 ZZZY= -51.1049 XXYY= -3397.3944 XXZZ= -4302.4379 YYZZ= -2455.3372 XXYZ= 70.1854 YYXZ= 111.6456 ZZXY= 20.1551 N-N= 8.464987378741D+03 E-N=-2.623289709669D+04 KE= 3.952791705967D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 24 01:13:15 2008, MaxMem= 262144000 cpu: 12.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 1164 NBasis= 1164 NAE= 193 NBE= 193 NFC= 0 NFV= 0 NROrb= 1164 NOA= 193 NOB= 193 NVA= 971 NVB= 971 Leave Link 801 at Tue Jun 24 01:13:16 2008, MaxMem= 262144000 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state Doing stability rather than CIS. MDV= 262144000 DFT=F DoStab=T Mixed=F DoRPA=F DoScal=F NonHer=F Would need an additional551758992632 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Petite list used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. 24 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: 200 roots to seek: 24 dimension of matrix: 374806 Iteration 1 Dimension 24 NMult 24 CISAX: IP= 4 NPass= 1 NMax= 24. CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. New state 1 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 2.863099190297115 Root 2 : 3.970413766801564 Root 3 : 4.601220669631947 Root 4 : 4.844245621205829 Root 5 : 5.037917400266013 Root 6 : 5.207943413465395 Root 7 : 5.718867320891771 Root 8 : 5.815181010043138 Root 9 : 5.888826641308911 Root 10 : 5.951009073626633 Root 11 : 6.282478740677852 Root 12 : 6.287127864256844 Root 13 : 6.351771991420888 Root 14 : 6.528443099665443 Root 15 : 6.532776739610147 Root 16 : 7.103474188555221 Root 17 : 7.197786163754615 Root 18 : 7.533208121903921 Root 19 : 7.587338745669292 Root 20 : 7.659127245561186 Root 21 : 7.739019587158251 Root 22 : 7.764441531624972 Root 23 : 7.962915564738804 Root 24 : 8.208286793813526 Iteration 2 Dimension 48 NMult 48 CISAX: IP= 4 NPass= 1 NMax= 24. CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 not converged, maximum delta is 0.212957363131066 Excitation Energies [eV] at current iteration: Root 1 : 0.629268172744965 Change is -2.233831017552150 Root 2 : 0.827632605606411 Change is -3.142781161195153 Root 3 : 2.030637033457775 Change is -3.177306380007620 Root 4 : 3.531490066045340 Change is -1.069730603586607 Root 5 : 3.555160060085769 Change is -1.482757340180244 Root 6 : 4.370000333277265 Iteration 3 Dimension 54 NMult 54 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 not converged, maximum delta is 0.075734856712517 Excitation Energies [eV] at current iteration: Root 1 : 0.163321083321362 Change is -0.465947089423602 Root 2 : 0.360306525865180 Change is -0.467326079741231 Root 3 : 1.724054257382019 Change is -0.306582776075756 Root 4 : 3.233560822125932 Change is -0.297929243919408 Root 5 : 3.530387142846684 Change is -0.024772917239085 Root 6 : 4.364590421891612 Change is -0.005409911385654 Iteration 4 Dimension 60 NMult 60 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 not converged, maximum delta is 0.012078846886621 Excitation Energies [eV] at current iteration: Root 1 : 0.106814551303378 Change is -0.056506532017985 Root 2 : 0.291295972926883 Change is -0.069010552938297 Root 3 : 1.677616349421605 Change is -0.046437907960414 Root 4 : 3.198926602204839 Change is -0.034634219921092 Root 5 : 3.337633256500623 Change is -0.192753886346061 Root 6 : 3.952174898207969 Change is -0.412415523683643 Iteration 5 Dimension 66 NMult 66 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 not converged, maximum delta is 0.003491531798717 Excitation Energies [eV] at current iteration: Root 1 : 0.100695960055104 Change is -0.006118591248274 Root 2 : 0.279613897766547 Change is -0.011682075160336 Root 3 : 1.656632356401877 Change is -0.020983993019728 Root 4 : 2.703665699007822 Change is -0.495260903197017 Root 5 : 3.097287983583146 Change is -0.240345272917477 Root 6 : 3.189732548850341 Change is -0.762442349357628 Iteration 6 Dimension 72 NMult 72 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 not converged, maximum delta is 0.001414996155299 Excitation Energies [eV] at current iteration: Root 1 : 0.099336128059012 Change is -0.001359831996092 Root 2 : 0.276340096158525 Change is -0.003273801608022 Root 3 : 1.633079400383479 Change is -0.023552956018398 Root 4 : 2.222792788459071 Change is -0.480872910548752 Root 5 : 2.559034947717956 Change is -0.538253035865190 Root 6 : 3.170051025226577 Change is -0.019681523623763 Iteration 7 Dimension 78 NMult 78 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 not converged, maximum delta is 0.001361885256070 Excitation Energies [eV] at current iteration: Root 1 : 0.098564526868018 Change is -0.000771601190993 Root 2 : 0.275338983281958 Change is -0.001001112876567 Root 3 : 1.624667539629279 Change is -0.008411860754200 Root 4 : 2.080921771786320 Change is -0.478113175931636 Root 5 : 2.373198828018850 Change is 0.150406039559779 Root 6 : 2.427760414090835 Change is -0.742290611135742 Iteration 8 Dimension 84 NMult 84 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 not converged, maximum delta is 0.001934138722566 Excitation Energies [eV] at current iteration: Root 1 : 0.097834394731323 Change is -0.000730132136695 Root 2 : 0.274869674192492 Change is -0.000469309089466 Root 3 : 1.610198023492263 Change is -0.014469516137017 Root 4 : 1.873278967434957 Change is -0.207642804351363 Root 5 : 2.058541284514195 Change is -0.369219129576639 Root 6 : 2.168175244047926 Change is -0.205023583970924 Iteration 9 Dimension 90 NMult 90 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Root 1 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.097563640418246 Change is -0.000270754313077 Root 2 : 0.274689924111509 Change is -0.000179750080983 Root 3 : 1.522668157333026 Change is -0.087529866159237 Root 4 : 1.669286390405121 Change is -0.203992577029837 Root 5 : 1.983360883379172 Change is -0.075180401135023 Root 6 : 2.031737322193632 Change is -0.136437921854294 Convergence achieved on expansion vectors. *********************************************************************** Stability analysis using singles matrix: *********************************************************************** Eigenvectors of the stability matrix: Eigenvector 1: Triplet-A Eigenvalue= 0.0035854 188 -> 195 0.12631 188 -> 199 0.10341 190 -> 194 -0.11110 191 -> 194 0.22941 191 -> 195 0.29507 191 -> 199 0.12803 192 -> 194 -0.27410 192 -> 195 -0.17356 The wavefunction is stable under the perturbations considered. Leave Link 914 at Tue Jun 24 05:26:12 2008, MaxMem= 262144000 cpu: 54713.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) The wavefunction is already stable. Leave Link 502 at Tue Jun 24 05:26:13 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l508.exe) The wavefunction is already stable. Leave Link 508 at Tue Jun 24 05:26:13 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -283.21801 -91.93973 -35.02895 -30.30080 -30.30022 Alpha occ. eigenvalues -- -30.29922 -20.69102 -20.65022 -20.62647 -20.60056 Alpha occ. eigenvalues -- -20.59423 -20.58772 -15.74054 -15.68603 -15.66933 Alpha occ. eigenvalues -- -15.66713 -15.66706 -15.65470 -15.65081 -15.64560 Alpha occ. eigenvalues -- -15.63285 -11.47259 -11.43931 -11.43804 -11.42717 Alpha occ. eigenvalues -- -11.42409 -11.41329 -11.41273 -11.39629 -11.39551 Alpha occ. eigenvalues -- -11.39393 -11.38766 -11.38437 -11.37570 -11.36258 Alpha occ. eigenvalues -- -11.35645 -11.35638 -11.35142 -11.35082 -11.34120 Alpha occ. eigenvalues -- -11.33623 -11.33589 -11.32828 -11.32583 -11.31640 Alpha occ. eigenvalues -- -11.30879 -11.30822 -11.30751 -11.30421 -11.30381 Alpha occ. eigenvalues -- -11.30349 -11.30308 -11.29729 -8.94443 -6.62702 Alpha occ. eigenvalues -- -6.62541 -6.62446 -4.65705 -3.14142 -3.14015 Alpha occ. eigenvalues -- -3.13765 -1.54621 -1.51276 -1.46946 -1.46881 Alpha occ. eigenvalues -- -1.45589 -1.45061 -1.41640 -1.39240 -1.37645 Alpha occ. eigenvalues -- -1.36785 -1.34409 -1.32208 -1.30046 -1.29662 Alpha occ. eigenvalues -- -1.27484 -1.19610 -1.15418 -1.15094 -1.14490 Alpha occ. eigenvalues -- -1.14383 -1.13334 -1.13178 -1.12633 -1.11314 Alpha occ. eigenvalues -- -1.11170 -1.08852 -1.06824 -1.05638 -1.03930 Alpha occ. eigenvalues -- -1.00141 -0.98094 -0.97498 -0.95584 -0.93682 Alpha occ. eigenvalues -- -0.93512 -0.92466 -0.92182 -0.90666 -0.90124 Alpha occ. eigenvalues -- -0.89128 -0.88221 -0.87164 -0.86334 -0.85934 Alpha occ. eigenvalues -- -0.85226 -0.85071 -0.83986 -0.83359 -0.81480 Alpha occ. eigenvalues -- -0.79624 -0.78949 -0.78769 -0.78646 -0.78347 Alpha occ. eigenvalues -- -0.78177 -0.77605 -0.77465 -0.77188 -0.76590 Alpha occ. eigenvalues -- -0.75752 -0.75129 -0.74725 -0.74231 -0.74113 Alpha occ. eigenvalues -- -0.73635 -0.73309 -0.72723 -0.72160 -0.72006 Alpha occ. eigenvalues -- -0.71999 -0.71944 -0.71740 -0.71043 -0.70401 Alpha occ. eigenvalues -- -0.69885 -0.69201 -0.68396 -0.67750 -0.67493 Alpha occ. eigenvalues -- -0.67107 -0.66872 -0.66697 -0.65964 -0.65488 Alpha occ. eigenvalues -- -0.64978 -0.64814 -0.64262 -0.63876 -0.63696 Alpha occ. eigenvalues -- -0.63157 -0.62864 -0.62783 -0.62376 -0.62221 Alpha occ. eigenvalues -- -0.61795 -0.61627 -0.61375 -0.60903 -0.60709 Alpha occ. eigenvalues -- -0.60149 -0.60097 -0.59284 -0.59261 -0.58774 Alpha occ. eigenvalues -- -0.58604 -0.58509 -0.57977 -0.57411 -0.56786 Alpha occ. eigenvalues -- -0.56701 -0.56456 -0.55631 -0.55297 -0.55023 Alpha occ. eigenvalues -- -0.53960 -0.53591 -0.52629 -0.52178 -0.51986 Alpha occ. eigenvalues -- -0.51626 -0.50570 -0.50389 -0.48899 -0.47883 Alpha occ. eigenvalues -- -0.47423 -0.46244 -0.45282 -0.43912 -0.42057 Alpha occ. eigenvalues -- -0.40632 -0.36676 -0.36360 Alpha virt. eigenvalues -- -0.03788 0.00379 0.03998 0.04768 0.05363 Alpha virt. eigenvalues -- 0.05616 0.05670 0.06383 0.06965 0.07050 Alpha virt. eigenvalues -- 0.07889 0.08276 0.08299 0.08488 0.08682 Alpha virt. eigenvalues -- 0.09083 0.09697 0.09805 0.09998 0.10329 Alpha virt. eigenvalues -- 0.10596 0.11072 0.11615 0.11676 0.11920 Alpha virt. eigenvalues -- 0.12285 0.12574 0.12664 0.13124 0.13387 Alpha virt. eigenvalues -- 0.13762 0.13886 0.14281 0.14499 0.14806 Alpha virt. eigenvalues -- 0.15382 0.15641 0.16401 0.16586 0.16974 Alpha virt. eigenvalues -- 0.17268 0.17307 0.17972 0.18639 0.19004 Alpha virt. eigenvalues -- 0.19061 0.19662 0.19767 0.20073 0.20365 Alpha virt. eigenvalues -- 0.20939 0.22196 0.22662 0.22993 0.23114 Alpha virt. eigenvalues -- 0.24173 0.24230 0.24707 0.24795 0.25349 Alpha virt. eigenvalues -- 0.25554 0.25810 0.26215 0.26697 0.26925 Alpha virt. eigenvalues -- 0.27535 0.27937 0.28535 0.29250 0.29669 Alpha virt. eigenvalues -- 0.30050 0.30559 0.31017 0.31167 0.31330 Alpha virt. eigenvalues -- 0.31759 0.32048 0.32404 0.32897 0.33100 Alpha virt. eigenvalues -- 0.33457 0.34440 0.34798 0.35266 0.35359 Alpha virt. eigenvalues -- 0.36096 0.36798 0.37030 0.37297 0.37855 Alpha virt. eigenvalues -- 0.38445 0.38624 0.38879 0.39502 0.39909 Alpha virt. eigenvalues -- 0.40387 0.40501 0.40658 0.41343 0.41606 Alpha virt. eigenvalues -- 0.41844 0.42435 0.42666 0.43034 0.43247 Alpha virt. eigenvalues -- 0.43555 0.44044 0.44296 0.44746 0.44995 Alpha virt. eigenvalues -- 0.45534 0.46031 0.46232 0.46493 0.46645 Alpha virt. eigenvalues -- 0.46816 0.47120 0.47452 0.47592 0.47928 Alpha virt. eigenvalues -- 0.48386 0.48995 0.49404 0.49646 0.49735 Alpha virt. eigenvalues -- 0.49815 0.49972 0.50651 0.51081 0.51316 Alpha virt. eigenvalues -- 0.51482 0.52067 0.52266 0.52809 0.53175 Alpha virt. eigenvalues -- 0.53308 0.54210 0.54409 0.55204 0.55717 Alpha virt. eigenvalues -- 0.56275 0.56447 0.56972 0.57320 0.57696 Alpha virt. eigenvalues -- 0.58226 0.58680 0.58921 0.59134 0.59641 Alpha virt. eigenvalues -- 0.59824 0.60391 0.60654 0.61039 0.61315 Alpha virt. eigenvalues -- 0.61560 0.61664 0.62090 0.62513 0.63233 Alpha virt. eigenvalues -- 0.63426 0.63862 0.64298 0.64834 0.65114 Alpha virt. eigenvalues -- 0.65401 0.65658 0.66379 0.66606 0.66688 Alpha virt. eigenvalues -- 0.67034 0.67432 0.67724 0.68032 0.68181 Alpha virt. eigenvalues -- 0.68365 0.68598 0.68977 0.69191 0.69398 Alpha virt. eigenvalues -- 0.69437 0.69801 0.69968 0.70217 0.70442 Alpha virt. eigenvalues -- 0.70751 0.70857 0.71028 0.71164 0.71414 Alpha virt. eigenvalues -- 0.71527 0.71992 0.72309 0.72526 0.72598 Alpha virt. eigenvalues -- 0.72752 0.72991 0.73132 0.73455 0.73720 Alpha virt. eigenvalues -- 0.74009 0.74311 0.74381 0.75005 0.75161 Alpha virt. eigenvalues -- 0.75407 0.75826 0.75854 0.76403 0.76496 Alpha virt. eigenvalues -- 0.77003 0.77154 0.77383 0.77543 0.78048 Alpha virt. eigenvalues -- 0.78169 0.78611 0.79000 0.79046 0.79339 Alpha virt. eigenvalues -- 0.79533 0.80219 0.80322 0.80520 0.81032 Alpha virt. eigenvalues -- 0.81411 0.82104 0.82405 0.82726 0.82882 Alpha virt. eigenvalues -- 0.82991 0.83511 0.83686 0.84059 0.84106 Alpha virt. eigenvalues -- 0.84414 0.85181 0.85742 0.86470 0.86743 Alpha virt. eigenvalues -- 0.86883 0.87341 0.88077 0.88248 0.88705 Alpha virt. eigenvalues -- 0.89091 0.89193 0.89656 0.89993 0.90152 Alpha virt. eigenvalues -- 0.90838 0.90958 0.92029 0.92298 0.92729 Alpha virt. eigenvalues -- 0.93016 0.93616 0.93921 0.94466 0.94912 Alpha virt. eigenvalues -- 0.95317 0.95686 0.95991 0.96354 0.96823 Alpha virt. eigenvalues -- 0.97806 0.97862 0.98022 0.98961 0.99463 Alpha virt. eigenvalues -- 0.99762 1.00039 1.00722 1.01465 1.01684 Alpha virt. eigenvalues -- 1.02838 1.02931 1.03453 1.03916 1.03945 Alpha virt. eigenvalues -- 1.04344 1.05178 1.05604 1.05741 1.06087 Alpha virt. eigenvalues -- 1.06450 1.06775 1.07674 1.08192 1.09220 Alpha virt. eigenvalues -- 1.09613 1.10099 1.11059 1.11440 1.12271 Alpha virt. eigenvalues -- 1.12773 1.12887 1.13484 1.13947 1.14554 Alpha virt. eigenvalues -- 1.15505 1.16057 1.16807 1.17086 1.17613 Alpha virt. eigenvalues -- 1.18262 1.18634 1.19006 1.19124 1.19905 Alpha virt. eigenvalues -- 1.20298 1.20648 1.20944 1.21643 1.22199 Alpha virt. eigenvalues -- 1.22424 1.23032 1.23769 1.24262 1.24746 Alpha virt. eigenvalues -- 1.24977 1.25988 1.26262 1.26753 1.27876 Alpha virt. eigenvalues -- 1.28198 1.28403 1.28942 1.29154 1.29685 Alpha virt. eigenvalues -- 1.30437 1.30810 1.31642 1.32085 1.33022 Alpha virt. eigenvalues -- 1.33394 1.33895 1.34045 1.34498 1.35479 Alpha virt. eigenvalues -- 1.36416 1.36495 1.36882 1.37805 1.38382 Alpha virt. eigenvalues -- 1.38728 1.39672 1.39852 1.40265 1.40630 Alpha virt. eigenvalues -- 1.41770 1.42107 1.42717 1.43385 1.44029 Alpha virt. eigenvalues -- 1.44418 1.44965 1.44978 1.45287 1.46345 Alpha virt. eigenvalues -- 1.46744 1.47191 1.47363 1.47802 1.48172 Alpha virt. eigenvalues -- 1.48378 1.49306 1.50003 1.51223 1.51681 Alpha virt. eigenvalues -- 1.52354 1.53088 1.53699 1.54067 1.54731 Alpha virt. eigenvalues -- 1.55005 1.55845 1.56170 1.56818 1.57431 Alpha virt. eigenvalues -- 1.58441 1.58610 1.59380 1.59724 1.59799 Alpha virt. eigenvalues -- 1.60444 1.61037 1.61306 1.61917 1.62318 Alpha virt. eigenvalues -- 1.62531 1.62852 1.63432 1.63459 1.63993 Alpha virt. eigenvalues -- 1.64625 1.64763 1.65020 1.65566 1.65995 Alpha virt. eigenvalues -- 1.66418 1.66915 1.67280 1.67805 1.68231 Alpha virt. eigenvalues -- 1.68322 1.69005 1.69330 1.69564 1.70117 Alpha virt. eigenvalues -- 1.70335 1.70947 1.71475 1.71778 1.72597 Alpha virt. eigenvalues -- 1.72794 1.73089 1.73398 1.73750 1.73957 Alpha virt. eigenvalues -- 1.75198 1.75264 1.75448 1.75999 1.76275 Alpha virt. eigenvalues -- 1.76476 1.76558 1.76670 1.77001 1.77204 Alpha virt. eigenvalues -- 1.77983 1.78516 1.78601 1.79306 1.79325 Alpha virt. eigenvalues -- 1.79642 1.80264 1.80540 1.81208 1.81382 Alpha virt. eigenvalues -- 1.81895 1.82358 1.82616 1.82740 1.83161 Alpha virt. eigenvalues -- 1.83284 1.83658 1.84362 1.84496 1.84732 Alpha virt. eigenvalues -- 1.84985 1.85290 1.85614 1.85877 1.86337 Alpha virt. eigenvalues -- 1.86773 1.87409 1.87870 1.88019 1.88131 Alpha virt. eigenvalues -- 1.88677 1.88897 1.89012 1.89420 1.89710 Alpha virt. eigenvalues -- 1.90221 1.90560 1.90983 1.91575 1.91991 Alpha virt. eigenvalues -- 1.92355 1.92496 1.92899 1.93325 1.94250 Alpha virt. eigenvalues -- 1.94585 1.94770 1.95351 1.95706 1.95953 Alpha virt. eigenvalues -- 1.96337 1.96454 1.97022 1.97460 1.97829 Alpha virt. eigenvalues -- 1.97923 1.98507 1.99068 1.99119 1.99251 Alpha virt. eigenvalues -- 1.99848 2.00008 2.00559 2.00942 2.01719 Alpha virt. eigenvalues -- 2.01916 2.02157 2.02700 2.03276 2.03921 Alpha virt. eigenvalues -- 2.04125 2.04558 2.05147 2.05442 2.05602 Alpha virt. eigenvalues -- 2.05923 2.06712 2.06925 2.07284 2.07662 Alpha virt. eigenvalues -- 2.08986 2.09122 2.09664 2.10160 2.10465 Alpha virt. eigenvalues -- 2.11133 2.11420 2.11916 2.12231 2.12604 Alpha virt. eigenvalues -- 2.13422 2.14105 2.14423 2.15342 2.15464 Alpha virt. eigenvalues -- 2.16398 2.17029 2.17182 2.17543 2.18724 Alpha virt. eigenvalues -- 2.19179 2.19214 2.20221 2.21753 2.21810 Alpha virt. eigenvalues -- 2.22642 2.23297 2.23697 2.23915 2.25172 Alpha virt. eigenvalues -- 2.25496 2.25726 2.26016 2.26287 2.26865 Alpha virt. eigenvalues -- 2.27561 2.27773 2.28434 2.29052 2.30309 Alpha virt. eigenvalues -- 2.30512 2.30782 2.31778 2.32048 2.32310 Alpha virt. eigenvalues -- 2.32961 2.33369 2.34262 2.34900 2.35375 Alpha virt. eigenvalues -- 2.35633 2.36271 2.36709 2.37106 2.37386 Alpha virt. eigenvalues -- 2.37995 2.38677 2.39383 2.39592 2.40406 Alpha virt. eigenvalues -- 2.40774 2.41040 2.41611 2.43176 2.43940 Alpha virt. eigenvalues -- 2.44946 2.45100 2.45387 2.45916 2.46400 Alpha virt. eigenvalues -- 2.46722 2.47152 2.47593 2.48882 2.49041 Alpha virt. eigenvalues -- 2.49828 2.50066 2.51062 2.51512 2.52086 Alpha virt. eigenvalues -- 2.54128 2.54908 2.55923 2.57148 2.57642 Alpha virt. eigenvalues -- 2.58685 2.58969 2.59207 2.59662 2.60469 Alpha virt. eigenvalues -- 2.60866 2.61229 2.61456 2.62333 2.62575 Alpha virt. eigenvalues -- 2.63160 2.63389 2.63811 2.64307 2.65262 Alpha virt. eigenvalues -- 2.65887 2.66836 2.67842 2.68245 2.68929 Alpha virt. eigenvalues -- 2.69931 2.70281 2.70314 2.70945 2.71955 Alpha virt. eigenvalues -- 2.71968 2.72621 2.73054 2.73644 2.74301 Alpha virt. eigenvalues -- 2.75157 2.75289 2.75526 2.75805 2.77460 Alpha virt. eigenvalues -- 2.77883 2.78121 2.78627 2.79058 2.79318 Alpha virt. eigenvalues -- 2.79701 2.79820 2.80541 2.81339 2.81571 Alpha virt. eigenvalues -- 2.81996 2.82193 2.82446 2.83133 2.83437 Alpha virt. eigenvalues -- 2.83927 2.84374 2.84807 2.85046 2.85205 Alpha virt. eigenvalues -- 2.85896 2.86085 2.86311 2.87243 2.87357 Alpha virt. eigenvalues -- 2.87874 2.88028 2.88511 2.88543 2.89242 Alpha virt. eigenvalues -- 2.89756 2.90169 2.90476 2.90958 2.91266 Alpha virt. eigenvalues -- 2.91849 2.92021 2.92552 2.92581 2.93343 Alpha virt. eigenvalues -- 2.93581 2.93941 2.95333 2.95585 2.95695 Alpha virt. eigenvalues -- 2.96587 2.96952 2.97134 2.97917 2.98358 Alpha virt. eigenvalues -- 2.98613 2.99080 2.99257 2.99922 3.00267 Alpha virt. eigenvalues -- 3.01076 3.01793 3.01859 3.02268 3.03399 Alpha virt. eigenvalues -- 3.03614 3.04093 3.04862 3.05149 3.05530 Alpha virt. eigenvalues -- 3.06307 3.06935 3.07753 3.08265 3.08530 Alpha virt. eigenvalues -- 3.09128 3.09481 3.09538 3.09787 3.10717 Alpha virt. eigenvalues -- 3.10968 3.11555 3.11812 3.12431 3.13147 Alpha virt. eigenvalues -- 3.13335 3.13931 3.14384 3.15081 3.16382 Alpha virt. eigenvalues -- 3.16897 3.17503 3.18270 3.18362 3.19313 Alpha virt. eigenvalues -- 3.19754 3.20320 3.20854 3.21256 3.21868 Alpha virt. eigenvalues -- 3.22227 3.22819 3.23753 3.23885 3.24500 Alpha virt. eigenvalues -- 3.25046 3.25165 3.25415 3.25780 3.26806 Alpha virt. eigenvalues -- 3.27215 3.27600 3.28081 3.28731 3.29696 Alpha virt. eigenvalues -- 3.29775 3.30691 3.31076 3.32959 3.34504 Alpha virt. eigenvalues -- 3.34796 3.36130 3.36457 3.36808 3.39749 Alpha virt. eigenvalues -- 3.39806 3.41178 3.41712 3.42475 3.43048 Alpha virt. eigenvalues -- 3.43667 3.44023 3.45618 3.46886 3.46977 Alpha virt. eigenvalues -- 3.47359 3.48146 3.48933 3.49548 3.50527 Alpha virt. eigenvalues -- 3.51330 3.51696 3.53030 3.53428 3.53759 Alpha virt. eigenvalues -- 3.53869 3.54954 3.55703 3.56263 3.56542 Alpha virt. eigenvalues -- 3.57385 3.59848 3.60381 3.61454 3.62516 Alpha virt. eigenvalues -- 3.65968 3.67078 3.67744 3.67954 3.68824 Alpha virt. eigenvalues -- 3.69079 3.69644 3.69998 3.71224 3.72747 Alpha virt. eigenvalues -- 3.73723 3.74093 3.75050 3.76602 3.77641 Alpha virt. eigenvalues -- 3.80485 3.80978 3.81721 3.83566 3.84117 Alpha virt. eigenvalues -- 3.86918 3.87655 3.88741 3.89623 3.91248 Alpha virt. eigenvalues -- 3.92655 3.93494 3.93949 3.94897 3.95767 Alpha virt. eigenvalues -- 3.99686 4.00198 4.01352 4.02244 4.04879 Alpha virt. eigenvalues -- 4.05340 4.08859 4.09474 4.09736 4.10937 Alpha virt. eigenvalues -- 4.13488 4.13627 4.15194 4.16214 4.16805 Alpha virt. eigenvalues -- 4.17547 4.18542 4.18952 4.20501 4.20642 Alpha virt. eigenvalues -- 4.21392 4.22102 4.23069 4.23928 4.24271 Alpha virt. eigenvalues -- 4.25333 4.28333 4.28772 4.29536 4.29644 Alpha virt. eigenvalues -- 4.30206 4.31356 4.32078 4.35313 4.35578 Alpha virt. eigenvalues -- 4.35978 4.38729 4.39783 4.41316 4.42874 Alpha virt. eigenvalues -- 4.45296 4.45551 4.46047 4.50043 4.53176 Alpha virt. eigenvalues -- 4.54590 4.56338 4.57618 4.58766 4.59132 Alpha virt. eigenvalues -- 4.59472 4.60788 4.61610 4.62892 4.66868 Alpha virt. eigenvalues -- 4.69985 4.77369 4.78746 4.80178 4.82604 Alpha virt. eigenvalues -- 4.96959 4.99737 5.03334 5.08249 5.14388 Alpha virt. eigenvalues -- 5.15830 5.17675 5.20351 5.26745 5.28134 Alpha virt. eigenvalues -- 5.30675 5.31610 5.35734 5.36425 5.41405 Alpha virt. eigenvalues -- 5.45716 5.47103 5.47539 5.49199 5.50411 Alpha virt. eigenvalues -- 5.51783 5.53342 5.58462 5.59935 5.60866 Alpha virt. eigenvalues -- 5.63854 5.64086 5.75937 5.85709 6.02328 Alpha virt. eigenvalues -- 6.03246 6.16176 6.18382 6.28383 6.30771 Alpha virt. eigenvalues -- 6.66122 6.69731 6.86098 7.16878 7.41993 Alpha virt. eigenvalues -- 8.55426 8.70735 8.90378 8.92095 18.49883 Alpha virt. eigenvalues -- 18.55067 18.71293 24.78088 24.79347 24.80227 Alpha virt. eigenvalues -- 24.81232 24.81985 24.82832 24.83732 24.84074 Alpha virt. eigenvalues -- 24.85446 24.88766 24.90251 24.91668 24.92007 Alpha virt. eigenvalues -- 24.92917 24.93357 24.93573 24.94121 24.94378 Alpha virt. eigenvalues -- 24.95587 24.95890 24.96514 24.96773 24.98283 Alpha virt. eigenvalues -- 24.98399 24.98576 24.99208 25.00569 25.01389 Alpha virt. eigenvalues -- 25.19797 25.22176 25.23056 25.23820 29.20419 Alpha virt. eigenvalues -- 35.07707 35.24811 35.26382 36.81172 36.92926 Alpha virt. eigenvalues -- 36.93513 36.96696 36.97213 36.97696 36.98193 Alpha virt. eigenvalues -- 37.00515 37.03375 51.47572 51.51011 51.62912 Alpha virt. eigenvalues -- 51.63912 51.65039 51.67372 156.27255 192.44190 Alpha virt. eigenvalues -- 810.79455 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.832055 2 Co 1.706336 3 N -0.784321 4 N -0.786452 5 C 0.365732 6 C 0.401370 7 C -0.383055 8 C -0.182115 9 H 0.099384 10 C 0.398990 11 C -0.183528 12 C -0.182687 13 H 0.199306 14 C -0.322216 15 C 0.427319 16 C -0.208432 17 C -0.168413 18 H 0.123778 19 C 0.061948 20 H 0.120316 21 C -0.170426 22 C -0.225752 23 H 0.198664 24 C 0.430790 25 C 0.335055 26 C -0.305157 27 C -0.182510 28 H 0.149127 29 N -0.829583 30 N -0.407492 31 C 0.007934 32 C 0.040491 33 C 0.339053 34 N -0.592088 35 H 0.154035 36 H 0.123226 37 H 0.149837 38 C 0.060068 39 H 0.157882 40 H 0.116993 41 H 0.133422 42 H 0.112772 43 H 0.148063 44 H 0.160167 45 H 0.154825 46 H 0.155537 47 H 0.145432 48 H 0.101754 49 H 0.135094 50 H 0.140391 51 H 0.269925 52 H 0.141934 53 H 0.148978 54 H 0.146022 55 S -0.460286 56 C -0.280815 57 H 0.107511 58 H 0.142234 59 C -0.104327 60 H 0.234603 61 N -0.592617 62 H 0.242686 63 C 0.618157 64 O -0.510402 65 N -0.545543 66 H 0.256046 67 C -0.036983 68 H 0.157447 69 H 0.144508 70 C 0.541666 71 O -0.473545 72 C -0.354136 73 H 0.204642 74 H 0.148263 75 C -0.123538 76 H 0.119413 77 H 0.138039 78 C -0.086474 79 H 0.158918 80 N -0.579641 81 H 0.232273 82 H 0.233124 83 C 0.593699 84 O -0.423666 85 H 0.306467 86 O -0.493344 87 C 0.532172 88 H 0.279172 89 O -0.404190 90 O -0.437197 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.832055 2 Co 1.706336 3 N -0.784321 4 N -0.786452 5 C 0.365732 6 C 0.401370 7 C -0.283672 8 C 0.121838 9 H 0.000000 10 C 0.398990 11 C 0.117441 12 C 0.151714 13 H 0.000000 14 C -0.220461 15 C 0.427319 16 C 0.081797 17 C 0.101387 18 H 0.000000 19 C 0.182264 20 H 0.000000 21 C 0.104449 22 C 0.106334 23 H 0.000000 24 C 0.430790 25 C 0.335055 26 C -0.192385 27 C 0.125719 28 H 0.000000 29 N -0.829583 30 N -0.137567 31 C 0.149868 32 C 0.189470 33 C 0.493088 34 N -0.592088 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.183294 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 -0.460286 56 C -0.031070 57 H 0.000000 58 H 0.000000 59 C 0.130276 60 H 0.000000 61 N -0.349930 62 H 0.000000 63 C 0.618157 64 O -0.510402 65 N -0.289497 66 H 0.000000 67 C 0.264971 68 H 0.000000 69 H 0.000000 70 C 0.541666 71 O -0.473545 72 C -0.001232 73 H 0.000000 74 H 0.000000 75 C 0.133913 76 H 0.000000 77 H 0.000000 78 C 0.072444 79 H 0.000000 80 N -0.114244 81 H 0.000000 82 H 0.000000 83 C 0.593699 84 O -0.117199 85 H 0.000000 86 O -0.493344 87 C 0.532172 88 H 0.000000 89 O -0.125019 90 O -0.437197 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 26364.9044 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7310 Y= -4.8514 Z= -0.3780 Tot= 10.8799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.0683 YY= -247.7898 ZZ= -268.0659 XY= 10.9985 XZ= 7.3334 YZ= -4.3416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 67.9064 YY= -23.8152 ZZ= -44.0912 XY= 10.9985 XZ= 7.3334 YZ= -4.3416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 177.7328 YYY= -118.6837 ZZZ= -10.3231 XYY= -100.8965 XXY= -84.1484 XXZ= -79.8391 XZZ= 142.2875 YZZ= 1.0985 YYZ= -33.5036 XYZ= 22.3061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12535.0586 YYYY= -8852.9116 ZZZZ= -5366.7291 XXXY= 276.3877 XXXZ= 326.4618 YYYX= 250.5313 YYYZ= 45.6676 ZZZX= 157.4331 ZZZY= -51.1049 XXYY= -3397.3944 XXZZ= -4302.4379 YYZZ= -2455.3372 XXYZ= 70.1854 YYXZ= 111.6456 ZZXY= 20.1551 N-N= 8.464987378741D+03 E-N=-2.623289709669D+04 KE= 3.952791705967D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 24 05:26:18 2008, MaxMem= 262144000 cpu: 12.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\Stability\RHF\6-311G(d,p)\C32H41Co1N9O6S1(1+)\ZNA MESKI\24-Jun-2008\0\\#P HF/6-311G** SCF(Save) Stable=Opt\\td70p\\1,1\N ,0,2.226202,-1.846905,-0.235156\Co,0,2.076445,0.074146,-0.042844\N,0,1 .873675,1.965475,-0.051729\N,0,2.247981,0.325379,-1.91811\C,0,2.081149 ,-2.52389,-1.432545\C,0,2.040193,-1.079832,2.627243\C,0,2.356472,-2.34 5083,2.137032\C,0,1.828172,-0.775553,4.093491\H,0,2.484213,-3.139742,2 .860863\C,0,2.354782,-2.704023,0.790471\C,0,2.441791,-4.130953,0.30027 9\C,0,2.018168,-4.011122,-1.17352\H,0,0.981111,-4.333881,-1.298697\C,0 ,1.96444,-1.93546,-2.660062\C,0,2.007567,-0.52622,-2.869485\C,0,1.7792 05,0.184718,-4.189297\C,0,1.507029,1.636693,-3.724644\H,0,1.783902,2.3 85283,-4.467895\C,0,2.366099,1.70329,-2.452802\H,0,3.411168,1.826234,- 2.768409\C,0,1.001319,3.75846,-1.306718\C,0,0.852536,4.040342,0.20945\ H,0,-0.162247,4.311815,0.506136\C,0,1.254586,2.711583,0.810888\C,0,1.3 22237,1.053215,2.631216\C,0,1.005861,2.290796,2.154762\C,0,1.13095,0.5 96378,4.062918\H,0,1.246949,-1.553456,4.590499\N,0,1.823982,0.008348,1 .872885\N,0,6.284975,-0.018244,-0.006018\C,0,4.76617,1.097278,1.099678 \C,0,6.116652,0.94091,0.969831\C,0,5.060253,-0.407344,-0.429963\N,0,4. 120108,0.250365,0.223364\H,0,4.895903,-1.147645,-1.19477\H,0,3.074958, 3.248213,-1.1607\H,0,0.958559,-0.263369,-4.751914\C,0,2.127005,2.71334 4,-1.30797\H,0,0.067521,3.341092,-1.689043\H,0,1.248738,4.64937,-1.885 421\H,0,1.534705,4.83174,0.545154\H,0,0.53661,2.998416,2.825483\H,0,1. 542135,1.311913,4.775792\H,0,0.062167,0.504404,4.27783\H,0,2.799625,-0 .727789,4.596782\H,0,1.800779,-4.794556,0.881495\H,0,3.470788,-4.49162 4,0.407522\H,0,1.79348,-2.572633,-3.517893\H,0,2.643579,-4.579362,-1.8 63154\H,0,2.678195,0.124752,-4.81535\H,0,7.166264,-0.371426,-0.346377\ H,0,4.220752,1.755755,1.753423\H,0,6.947743,1.410781,1.466713\H,0,0.44 911,1.757082,-3.480888\S,0,-0.181922,-0.104517,-0.41531\C,0,-0.921929, -1.218666,0.841849\H,0,-1.060307,-0.682868,1.781945\H,0,-0.28545,-2.08 4422,1.01018\C,0,-2.308741,-1.688981,0.341872\H,0,-2.600985,-1.07857,- 0.51384\N,0,-3.366776,-1.565828,1.341596\H,0,-3.37709,-2.238611,2.0991 31\C,0,-2.249574,-3.122669,-0.22916\O,0,-1.188028,-3.708991,-0.369745\ N,0,-3.414224,-3.727566,-0.631069\H,0,-3.23791,-4.625505,-1.05812\C,0, -4.800429,-3.327671,-0.514178\H,0,-5.400772,-4.09943,-1.006081\H,0,-5. 12515,-3.287243,0.529755\C,0,-4.046789,-0.401133,1.666621\O,0,-4.77046 1,-0.369695,2.643764\C,0,-3.85032,0.783767,0.732172\H,0,-2.788764,1.05 5106,0.732759\H,0,-4.071457,0.456184,-0.288643\C,0,-4.700503,1.991977, 1.124759\H,0,-5.751045,1.703351,1.204551\H,0,-4.393399,2.346238,2.1093 22\C,0,-4.576585,3.15487,0.125508\H,0,-5.141098,4.00279,0.526438\N,0,- 5.075901,2.893502,-1.238895\H,0,-5.060826,1.905364,-1.472147\H,0,-6.02 5792,3.222162,-1.361343\C,0,-3.119315,3.662867,0.029796\O,0,-2.72833,3 .942057,-1.215508\H,0,-3.512646,3.709572,-1.773041\O,0,-2.404542,3.808 489,0.991841\C,0,-5.151623,-1.997134,-1.186031\H,0,-6.77293,-2.01231,- 0.137041\O,0,-6.350546,-1.485091,-0.827754\O,0,-4.453777,-1.417147,-1. 96861\\Version=IA64L-G03RevE.01\State=1-A\HF=-3954.1329561\RMSD=5.031e -09\Thermal=0.\Dipole=3.8284843,-1.9086708,-0.1487123\PG=C01 [X(C32H41 Co1N9O6S1)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 5 hours 50 minutes 39.1 seconds. File lengths (MBytes): RWF= 3048 Int= 0 D2E= 0 Chk= 209 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 24 05:26:21 2008.