Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5308999.cx1/Gau-5371.inp -scrdir=/tmp/pbs.5308999.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 5372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 13-Mar-2011 ****************************************** %nosave %chk=RAS12_24212_test_ori ------------------------------- #p HF/4-31g opt pop=full nosymm ------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Mar 13 13:23:32 2011, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------ HF opt for RAS(12,4+4+12)[2,2] ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.35932 0.29051 0. C 1.14744 0.8805 0. C 0.00549 0.13267 0. C -0.00856 -1.22457 0. C 1.23696 -1.88072 0. C 2.40195 -1.13305 0. H 3.25793 0.87136 0. C -1.11513 0.91443 0. C -1.26278 -1.86672 0. H 1.2828 -2.94974 0. H 3.34849 -1.63203 0. C -2.45513 -1.07943 0. C -2.38353 0.33987 0. H -1.32181 -2.93509 0. H -3.40988 -1.5625 0. H -3.26788 0.94222 0. C -0.66727 2.39021 0. C 0.74283 2.36915 0. H 1.39901 3.21433 0. H -1.29818 3.25441 0. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. 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= 12 12 12 12 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 Leave Link 101 at Sun Mar 13 13:23:33 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3479 estimate D2E/DX2 ! ! R2 R(1,6) 1.4242 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.365 estimate D2E/DX2 ! ! R5 R(2,18) 1.5427 estimate D2E/DX2 ! ! R6 R(3,4) 1.3573 estimate D2E/DX2 ! ! R7 R(3,8) 1.3664 estimate D2E/DX2 ! ! R8 R(4,5) 1.4078 estimate D2E/DX2 ! ! R9 R(4,9) 1.409 estimate D2E/DX2 ! ! R10 R(5,6) 1.3843 estimate D2E/DX2 ! ! R11 R(5,10) 1.07 estimate D2E/DX2 ! ! R12 R(6,11) 1.07 estimate D2E/DX2 ! ! R13 R(8,13) 1.3925 estimate D2E/DX2 ! ! R14 R(8,17) 1.5422 estimate D2E/DX2 ! ! R15 R(9,12) 1.4288 estimate D2E/DX2 ! ! R16 R(9,14) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.4211 estimate D2E/DX2 ! ! R18 R(12,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.07 estimate D2E/DX2 ! ! R20 R(17,18) 1.4103 estimate D2E/DX2 ! ! R21 R(17,20) 1.07 estimate D2E/DX2 ! ! R22 R(18,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6742 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.1629 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.1629 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8214 estimate D2E/DX2 ! ! A5 A(1,2,18) 131.1641 estimate D2E/DX2 ! ! A6 A(3,2,18) 108.0145 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.8133 estimate D2E/DX2 ! ! A8 A(2,3,8) 111.88 estimate D2E/DX2 ! ! A9 A(4,3,8) 124.3067 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1873 estimate D2E/DX2 ! ! A11 A(3,4,9) 117.7053 estimate D2E/DX2 ! ! A12 A(5,4,9) 125.1074 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.5277 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.2362 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.2362 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.9761 estimate D2E/DX2 ! ! A17 A(1,6,11) 119.5119 estimate D2E/DX2 ! ! A18 A(5,6,11) 119.5119 estimate D2E/DX2 ! ! A19 A(3,8,13) 120.7304 estimate D2E/DX2 ! ! A20 A(3,8,17) 108.0184 estimate D2E/DX2 ! ! A21 A(13,8,17) 131.2512 estimate D2E/DX2 ! ! A22 A(4,9,12) 119.4517 estimate D2E/DX2 ! ! A23 A(4,9,14) 120.2741 estimate D2E/DX2 ! ! A24 A(12,9,14) 120.2741 estimate D2E/DX2 ! ! A25 A(9,12,13) 120.5483 estimate D2E/DX2 ! ! A26 A(9,12,15) 119.7259 estimate D2E/DX2 ! ! A27 A(13,12,15) 119.7259 estimate D2E/DX2 ! ! A28 A(8,13,12) 117.2576 estimate D2E/DX2 ! ! A29 A(8,13,16) 121.3712 estimate D2E/DX2 ! ! A30 A(12,13,16) 121.3712 estimate D2E/DX2 ! ! A31 A(8,17,18) 106.0262 estimate D2E/DX2 ! ! A32 A(8,17,20) 126.9869 estimate D2E/DX2 ! ! A33 A(18,17,20) 126.9869 estimate D2E/DX2 ! ! A34 A(2,18,17) 106.0609 estimate D2E/DX2 ! ! A35 A(2,18,19) 126.9696 estimate D2E/DX2 ! ! A36 A(17,18,19) 126.9696 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,18) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,11) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(18,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(18,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,18,17) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,18,19) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,18,17) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,18,19) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,8,13) 180.0 estimate D2E/DX2 ! ! D22 D(2,3,8,17) 0.0 estimate D2E/DX2 ! ! D23 D(4,3,8,13) 0.0 estimate D2E/DX2 ! ! D24 D(4,3,8,17) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,9,12) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,9,14) 180.0 estimate D2E/DX2 ! ! D31 D(5,4,9,12) 180.0 estimate D2E/DX2 ! ! D32 D(5,4,9,14) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D35 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D36 D(10,5,6,11) 0.0 estimate D2E/DX2 ! ! D37 D(3,8,13,12) 0.0 estimate D2E/DX2 ! ! D38 D(3,8,13,16) 180.0 estimate D2E/DX2 ! ! D39 D(17,8,13,12) 180.0 estimate D2E/DX2 ! ! D40 D(17,8,13,16) 0.0 estimate D2E/DX2 ! ! D41 D(3,8,17,18) 0.0 estimate D2E/DX2 ! ! D42 D(3,8,17,20) 180.0 estimate D2E/DX2 ! ! D43 D(13,8,17,18) 180.0 estimate D2E/DX2 ! ! D44 D(13,8,17,20) 0.0 estimate D2E/DX2 ! ! D45 D(4,9,12,13) 0.0 estimate D2E/DX2 ! ! D46 D(4,9,12,15) 180.0 estimate D2E/DX2 ! ! D47 D(14,9,12,13) 180.0 estimate D2E/DX2 ! ! D48 D(14,9,12,15) 0.0 estimate D2E/DX2 ! ! D49 D(9,12,13,8) 0.0 estimate D2E/DX2 ! ! D50 D(9,12,13,16) 180.0 estimate D2E/DX2 ! ! D51 D(15,12,13,8) 180.0 estimate D2E/DX2 ! ! D52 D(15,12,13,16) 0.0 estimate D2E/DX2 ! ! D53 D(8,17,18,2) 0.0 estimate D2E/DX2 ! ! D54 D(8,17,18,19) 180.0 estimate D2E/DX2 ! ! D55 D(20,17,18,2) 180.0 estimate D2E/DX2 ! ! D56 D(20,17,18,19) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Mar 13 13:23:33 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359318 0.290506 0.000000 2 6 0 1.147436 0.880500 0.000000 3 6 0 0.005493 0.132668 0.000000 4 6 0 -0.008563 -1.224572 0.000000 5 6 0 1.236959 -1.880724 0.000000 6 6 0 2.401954 -1.133051 0.000000 7 1 0 3.257931 0.871364 0.000000 8 6 0 -1.115131 0.914428 0.000000 9 6 0 -1.262783 -1.866718 0.000000 10 1 0 1.282801 -2.949742 0.000000 11 1 0 3.348487 -1.632026 0.000000 12 6 0 -2.455128 -1.079426 0.000000 13 6 0 -2.383527 0.339871 0.000000 14 1 0 -1.321806 -2.935089 0.000000 15 1 0 -3.409877 -1.562496 0.000000 16 1 0 -3.267881 0.942215 0.000000 17 6 0 -0.667270 2.390207 0.000000 18 6 0 0.742828 2.369151 0.000000 19 1 0 1.399008 3.214330 0.000000 20 1 0 -1.298185 3.254410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347870 0.000000 3 C 2.359111 1.365023 0.000000 4 C 2.811107 2.401596 1.357312 0.000000 5 C 2.444163 2.762676 2.360139 1.407786 0.000000 6 C 1.424195 2.372384 2.710179 2.412254 1.384279 7 H 1.070000 2.110515 3.335269 3.881099 3.414427 8 C 3.530025 2.262821 1.366363 2.408280 3.653109 9 C 4.215831 3.654636 2.367714 1.409049 2.499781 10 H 3.414395 3.832634 3.336580 2.154956 1.070000 11 H 2.162078 3.340271 3.780178 3.381686 2.126123 12 C 5.005558 4.101193 2.742960 2.450867 3.778040 13 C 4.743102 3.572111 2.397989 2.843930 4.247230 14 H 4.894399 4.544874 3.342582 2.156497 2.767484 15 H 6.059474 5.170815 3.812916 3.418059 4.657720 16 H 5.664812 4.415748 3.371994 3.913837 5.316256 17 C 3.683610 2.360587 2.355651 3.674305 4.676210 18 C 2.633212 1.542656 2.354893 3.671435 4.278505 19 H 3.077490 2.347350 3.382090 4.656727 5.097631 20 H 4.707659 3.408300 3.383024 4.660944 5.726828 6 7 8 9 10 6 C 0.000000 7 H 2.179535 0.000000 8 C 4.069651 4.373273 0.000000 9 C 3.737454 5.285257 2.785063 0.000000 10 H 2.133745 4.301393 4.547735 2.766394 0.000000 11 H 1.070000 2.505027 5.138902 4.617238 2.450190 12 C 4.857378 6.036938 2.402301 1.428817 4.179737 13 C 5.007028 5.666439 1.392460 2.474895 4.925801 14 H 4.136875 5.955088 3.855062 1.070000 2.604649 15 H 5.827675 7.098121 3.376538 2.168540 4.893432 16 H 6.037695 6.526196 2.152929 3.451163 5.987991 17 C 4.672631 4.208811 1.542239 4.298377 5.684878 18 C 3.875322 2.927304 2.359710 4.686690 5.346232 19 H 4.461572 2.990833 3.407410 5.736043 6.165168 20 H 5.739411 5.141702 2.347131 5.121251 6.719598 11 12 13 14 15 11 H 0.000000 12 C 5.829864 0.000000 13 C 6.061713 1.421103 0.000000 14 H 4.848671 2.174374 3.442763 0.000000 15 H 6.758721 1.070000 2.161572 2.498810 0.000000 16 H 7.099510 2.178899 1.070000 4.338283 2.508733 17 C 5.683719 3.903177 2.673838 5.365370 4.811003 18 C 4.774816 4.703149 3.727207 5.691896 5.718637 19 H 5.223756 5.769811 4.750799 6.724447 6.778159 20 H 6.743056 4.485606 3.110065 6.189544 5.259451 16 17 18 19 20 16 H 0.000000 17 C 2.976551 0.000000 18 C 4.256986 1.410256 0.000000 19 H 5.190603 2.224565 1.070000 0.000000 20 H 3.037424 1.070000 2.224729 2.697491 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Rotational constants (GHZ): 1.5093079 1.2378020 0.6800690 Leave Link 202 at Sun Mar 13 13:23:33 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 613.1362514052 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Mar 13 13:23:33 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Leave Link 302 at Sun Mar 13 13:23:34 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 13 13:23:34 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -459.063183000208 Leave Link 401 at Sun Mar 13 13:23:36 2011, MaxMem= 33554432 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=31077441. IEnd= 65802 IEndB= 65802 NGot= 33554432 MDV= 3485618 LenX= 3485618 LenY= 3469801 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.010247094721 DIIS: error= 6.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.010247094721 IErMin= 1 ErrMin= 6.92D-02 ErrMax= 6.92D-02 EMaxC= 1.00D-01 BMatC= 4.26D-01 BMatP= 4.26D-01 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.360 Goal= None Shift= 0.000 GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.25D-03 MaxDP=8.16D-02 OVMax= 1.18D-01 Cycle 2 Pass 1 IDiag 1: E= -458.213636751025 Delta-E= -0.203389656304 Rises=F Damp=T DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.213636751025 IErMin= 2 ErrMin= 2.87D-02 ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 8.76D-02 BMatP= 4.26D-01 IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 Coeff-Com: -0.711D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.151D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.23D-03 MaxDP=5.34D-02 DE=-2.03D-01 OVMax= 3.23D-02 Cycle 3 Pass 1 IDiag 1: E= -458.395481875445 Delta-E= -0.181845124420 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.395481875445 IErMin= 3 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 8.83D-04 BMatP= 8.76D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: -0.276D-01 0.359D-01 0.992D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.268D-01 0.349D-01 0.992D+00 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.08D-04 MaxDP=7.40D-03 DE=-1.82D-01 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: E= -458.396303082581 Delta-E= -0.000821207136 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.396303082581 IErMin= 4 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: 0.215D-01-0.606D-01 0.355D+00 0.684D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.210D-01-0.593D-01 0.347D+00 0.691D+00 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=2.96D-03 DE=-8.21D-04 OVMax= 5.63D-03 Cycle 5 Pass 1 IDiag 1: E= -458.396611726783 Delta-E= -0.000308644201 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.396611726783 IErMin= 5 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.985D-03 0.259D-03-0.718D-01-0.470D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.981D-03 0.258D-03-0.715D-01-0.469D-01 0.112D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=6.04D-04 DE=-3.09D-04 OVMax= 2.90D-03 Cycle 6 Pass 1 IDiag 1: E= -458.396634181877 Delta-E= -0.000022455095 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.396634181877 IErMin= 6 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 6.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.174D-02 0.572D-02-0.524D-01-0.874D-01 0.302D+00 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D-02 0.571D-02-0.523D-01-0.872D-01 0.301D+00 0.834D+00 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=4.21D-04 DE=-2.25D-05 OVMax= 9.48D-04 Cycle 7 Pass 1 IDiag 1: E= -458.396638402128 Delta-E= -0.000004220251 Rises=F Damp=F DIIS: error= 8.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.396638402128 IErMin= 7 ErrMin= 8.89D-05 ErrMax= 8.89D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.238D-02 0.317D-01 0.344D-01-0.258D+00-0.380D+00 Coeff-Com: 0.157D+01 Coeff: 0.567D-03-0.238D-02 0.317D-01 0.344D-01-0.258D+00-0.380D+00 Coeff: 0.157D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.02D-04 DE=-4.22D-06 OVMax= 7.90D-04 Cycle 8 Pass 1 IDiag 1: E= -458.396639507357 Delta-E= -0.000001105229 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.396639507357 IErMin= 8 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.112D-02 0.126D-01 0.145D-01-0.869D-01-0.165D+00 Coeff-Com: 0.408D+00 0.819D+00 Coeff: 0.310D-03-0.112D-02 0.126D-01 0.145D-01-0.869D-01-0.165D+00 Coeff: 0.408D+00 0.819D+00 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=5.01D-05 DE=-1.11D-06 OVMax= 1.25D-04 Cycle 9 Pass 1 IDiag 1: E= -458.396639552154 Delta-E= -0.000000044797 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.396639552154 IErMin= 9 ErrMin= 7.17D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-04 0.203D-03-0.328D-02-0.411D-02 0.317D-01 0.369D-01 Coeff-Com: -0.194D+00 0.837D-01 0.105D+01 Coeff: -0.342D-04 0.203D-03-0.328D-02-0.411D-02 0.317D-01 0.369D-01 Coeff: -0.194D+00 0.837D-01 0.105D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.40D-05 DE=-4.48D-08 OVMax= 5.66D-05 Cycle 10 Pass 1 IDiag 1: E= -458.396639560756 Delta-E= -0.000000008602 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.396639560756 IErMin=10 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-04 0.763D-04-0.519D-03-0.721D-03 0.112D-02 0.819D-02 Coeff-Com: 0.170D-01-0.172D+00-0.204D+00 0.135D+01 Coeff: -0.295D-04 0.763D-04-0.519D-03-0.721D-03 0.112D-02 0.819D-02 Coeff: 0.170D-01-0.172D+00-0.204D+00 0.135D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=7.86D-06 DE=-8.60D-09 OVMax= 3.11D-05 Cycle 11 Pass 1 IDiag 1: E= -458.396639563145 Delta-E= -0.000000002389 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.396639563145 IErMin=11 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-05-0.420D-04 0.828D-03 0.992D-03-0.853D-02-0.911D-02 Coeff-Com: 0.589D-01-0.644D-01-0.296D+00 0.151D+00 0.117D+01 Coeff: 0.365D-05-0.420D-04 0.828D-03 0.992D-03-0.853D-02-0.911D-02 Coeff: 0.589D-01-0.644D-01-0.296D+00 0.151D+00 0.117D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=5.20D-06 DE=-2.39D-09 OVMax= 1.95D-05 Cycle 12 Pass 1 IDiag 1: E= -458.396639563756 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 6.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -458.396639563756 IErMin=12 ErrMin= 6.38D-07 ErrMax= 6.38D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-05-0.446D-05-0.713D-04-0.828D-04 0.158D-02 0.127D-03 Coeff-Com: -0.140D-01 0.387D-01 0.105D+00-0.285D+00-0.184D+00 0.134D+01 Coeff: 0.438D-05-0.446D-05-0.713D-04-0.828D-04 0.158D-02 0.127D-03 Coeff: -0.140D-01 0.387D-01 0.105D+00-0.285D+00-0.184D+00 0.134D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.99D-06 DE=-6.11D-10 OVMax= 7.68D-06 Cycle 13 Pass 1 IDiag 1: E= -458.396639563834 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -458.396639563834 IErMin=13 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-06 0.317D-05-0.975D-04-0.115D-03 0.122D-02 0.832D-03 Coeff-Com: -0.884D-02 0.149D-01 0.534D-01-0.860D-01-0.149D+00 0.288D+00 Coeff-Com: 0.886D+00 Coeff: 0.579D-06 0.317D-05-0.975D-04-0.115D-03 0.122D-02 0.832D-03 Coeff: -0.884D-02 0.149D-01 0.534D-01-0.860D-01-0.149D+00 0.288D+00 Coeff: 0.886D+00 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=3.87D-07 DE=-7.84D-11 OVMax= 1.91D-06 Cycle 14 Pass 1 IDiag 1: E= -458.396639563839 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -458.396639563839 IErMin=14 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-06 0.134D-05 0.250D-05 0.350D-05-0.160D-03 0.205D-04 Coeff-Com: 0.175D-02-0.586D-02-0.143D-01 0.414D-01 0.227D-01-0.220D+00 Coeff-Com: 0.669D-01 0.111D+01 Coeff: -0.864D-06 0.134D-05 0.250D-05 0.350D-05-0.160D-03 0.205D-04 Coeff: 0.175D-02-0.586D-02-0.143D-01 0.414D-01 0.227D-01-0.220D+00 Coeff: 0.669D-01 0.111D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.58D-07 DE=-4.55D-12 OVMax= 9.22D-07 Cycle 15 Pass 1 IDiag 1: E= -458.396639563843 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -458.396639563843 IErMin=15 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-06 0.126D-06 0.426D-05 0.419D-05-0.719D-04-0.377D-04 Coeff-Com: 0.671D-03-0.163D-02-0.431D-02 0.106D-01 0.102D-01-0.463D-01 Coeff-Com: -0.314D-01 0.201D+00 0.861D+00 Coeff: -0.180D-06 0.126D-06 0.426D-05 0.419D-05-0.719D-04-0.377D-04 Coeff: 0.671D-03-0.163D-02-0.431D-02 0.106D-01 0.102D-01-0.463D-01 Coeff: -0.314D-01 0.201D+00 0.861D+00 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.01D-09 MaxDP=2.60D-08 DE=-4.09D-12 OVMax= 1.38D-07 SCF Done: E(RHF) = -458.396639564 A.U. after 15 cycles Convg = 0.2014D-08 -V/T = 1.9993 KE= 4.586949326356D+02 PE=-2.294388570085D+03 EE= 7.641607464798D+02 Leave Link 502 at Sun Mar 13 13:23:40 2011, MaxMem= 33554432 cpu: 3.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.22801 -11.22704 -11.22543 -11.22493 -11.22403 Alpha occ. eigenvalues -- -11.22132 -11.22064 -11.21988 -11.21865 -11.21719 Alpha occ. eigenvalues -- -11.21596 -11.18795 -1.20701 -1.11262 -1.10169 Alpha occ. eigenvalues -- -1.01690 -0.98408 -0.97410 -0.86518 -0.84515 Alpha occ. eigenvalues -- -0.79478 -0.77911 -0.71351 -0.69040 -0.66032 Alpha occ. eigenvalues -- -0.63416 -0.60788 -0.58378 -0.58189 -0.55749 Alpha occ. eigenvalues -- -0.55643 -0.54540 -0.50124 -0.47748 -0.47306 Alpha occ. eigenvalues -- -0.44601 -0.43247 -0.32259 -0.30130 -0.28903 Alpha virt. eigenvalues -- 0.06065 0.13935 0.20447 0.21600 0.24554 Alpha virt. eigenvalues -- 0.26702 0.28584 0.29160 0.29778 0.31455 Alpha virt. eigenvalues -- 0.32321 0.33128 0.34274 0.39742 0.44092 Alpha virt. eigenvalues -- 0.45004 0.45401 0.47962 0.49946 0.51403 Alpha virt. eigenvalues -- 0.53436 0.59054 0.62247 0.63621 0.73603 Alpha virt. eigenvalues -- 0.76010 0.77810 0.81681 0.82416 0.86296 Alpha virt. eigenvalues -- 0.86591 0.88295 0.88315 0.88419 0.89846 Alpha virt. eigenvalues -- 0.91494 0.92411 0.93310 0.93574 0.94662 Alpha virt. eigenvalues -- 0.94980 0.95403 0.97326 0.97799 1.00579 Alpha virt. eigenvalues -- 1.01836 1.03983 1.04407 1.07766 1.12406 Alpha virt. eigenvalues -- 1.16938 1.17985 1.18362 1.19116 1.19927 Alpha virt. eigenvalues -- 1.20484 1.21498 1.24615 1.25509 1.28126 Alpha virt. eigenvalues -- 1.31818 1.32583 1.35057 1.38042 1.41562 Alpha virt. eigenvalues -- 1.42654 1.48453 1.48546 1.49861 1.52466 Alpha virt. eigenvalues -- 1.60499 1.61543 1.66590 1.68945 1.70719 Alpha virt. eigenvalues -- 1.73010 1.86842 1.90603 1.91948 1.93729 Alpha virt. eigenvalues -- 1.98617 2.05269 2.36623 2.44233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22801 -11.22704 -11.22543 -11.22493 -11.22403 1 1 C 1S -0.00086 -0.00084 0.00048 -0.00067 0.00073 2 2S -0.00014 0.00013 -0.00002 0.00003 0.00012 3 2PX 0.00009 0.00007 -0.00006 0.00012 -0.00001 4 2PY -0.00023 -0.00016 0.00000 0.00001 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00180 -0.00185 0.00257 -0.00374 -0.00076 7 3PX 0.00067 0.00124 -0.00104 0.00212 0.00075 8 3PY 0.00158 -0.00097 0.00099 0.00077 0.00026 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00340 0.00820 -0.00023 -0.00056 -0.00016 11 2S -0.00074 -0.00153 -0.00040 -0.00055 0.00001 12 2PX 0.00025 0.00010 0.00007 -0.00003 -0.00010 13 2PY -0.00038 -0.00048 -0.00005 0.00013 -0.00005 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00097 0.01790 0.00137 0.00462 0.00458 16 3PX 0.00104 -0.00312 -0.00412 0.00077 -0.00085 17 3PY -0.00012 0.00713 0.00104 -0.00407 -0.00144 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00007 -0.00010 0.00111 0.00005 -0.00133 20 2S -0.00030 -0.00008 -0.00019 0.00004 -0.00023 21 2PX 0.00004 -0.00013 0.00054 0.00024 0.00015 22 2PY -0.00062 -0.00020 0.00011 0.00036 0.00005 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00593 -0.00203 -0.00628 -0.00671 0.00566 25 3PX 0.00080 -0.00326 0.00241 -0.00304 -0.00775 26 3PY 0.00794 0.00289 -0.00295 0.00422 -0.00417 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00007 0.00002 0.00388 0.04258 -0.01987 29 2S -0.00060 -0.00020 -0.00037 -0.00046 0.00039 30 2PX 0.00006 -0.00020 0.00051 0.00128 -0.00035 31 2PY -0.00001 0.00000 -0.00005 0.00044 -0.00025 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00820 0.00297 0.00221 0.01747 -0.01778 34 3PX -0.00123 0.00478 -0.00566 -0.00730 0.01257 35 3PY 0.00619 0.00211 -0.00032 0.00311 -0.00066 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00019 -0.00029 -0.00065 0.00131 -0.00186 38 2S 0.00001 0.00009 -0.00031 -0.00011 -0.00014 39 2PX -0.00001 0.00007 -0.00003 0.00027 0.00012 40 2PY 0.00000 -0.00011 0.00001 0.00010 -0.00002 41 2PZ 0.00000 0.00000 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0.00000 -0.00017 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 -0.00036 -0.00179 113 2S 0.00000 0.00000 -0.00036 0.00687 0.02742 114 2PX 0.00000 0.00000 -0.00179 0.02743 0.07855 115 2PY 0.00000 0.00000 0.00000 0.00002 0.00014 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00002 0.00093 0.01384 0.03329 118 3PX 0.00000 0.00003 -0.00031 0.02184 0.02791 119 3PY 0.00000 0.00000 -0.00001 -0.00012 0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00031 122 2S 0.00000 0.00000 0.00015 -0.00156 -0.00397 123 20 H 1S 0.00000 0.00006 -0.00226 0.03045 0.03155 124 2S 0.00007 0.00049 -0.00097 0.01516 0.01377 106 107 108 109 110 106 2PY 0.34134 107 2PZ 0.00000 0.25630 108 3S 0.00000 0.00000 0.28417 109 3PX 0.00000 0.00000 0.00000 0.09658 110 3PY 0.10539 0.00000 0.00000 0.00000 0.11202 111 3PZ 0.00000 0.14201 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00089 -0.00032 0.00001 113 2S -0.00001 0.00000 0.01414 0.02168 0.00014 114 2PX -0.00009 0.00000 0.03300 0.02767 -0.00003 115 2PY 0.00173 0.00000 0.00017 0.00029 -0.00484 116 2PZ 0.00000 0.01838 0.00000 0.00000 0.00000 117 3S -0.00017 0.00000 0.01723 0.02428 -0.00006 118 3PX -0.00027 0.00000 0.02395 0.00887 -0.00026 119 3PY -0.00510 0.00000 0.00007 0.00026 -0.01909 120 3PZ 0.00000 0.04678 0.00000 0.00000 0.00000 121 19 H 1S -0.00004 0.00000 -0.00051 -0.00107 -0.00186 122 2S -0.00025 0.00000 -0.00194 -0.00442 -0.00238 123 20 H 1S 0.05661 0.00000 0.04399 0.03072 0.05466 124 2S 0.02517 0.00000 0.02013 0.02033 0.03677 111 112 113 114 115 111 3PZ 0.24627 112 18 C 1S 0.00000 2.05085 113 2S 0.00000 -0.00302 0.23272 114 2PX 0.00000 0.00000 0.00000 0.36269 115 2PY 0.00000 0.00000 0.00000 0.00000 0.34043 116 2PZ 0.04670 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.04430 0.19212 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.10093 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.10272 120 3PZ 0.11746 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00226 0.03041 0.03404 0.05403 122 2S 0.00000 -0.00095 0.01502 0.01484 0.02416 123 20 H 1S 0.00000 0.00000 -0.00009 -0.00030 -0.00004 124 2S 0.00000 0.00015 -0.00154 -0.00391 -0.00035 116 117 118 119 120 116 2PZ 0.25668 117 3S 0.00000 0.28082 118 3PX 0.00000 0.00000 0.09882 119 3PY 0.00000 0.00000 0.00000 0.10767 120 3PZ 0.14263 0.00000 0.00000 0.00000 0.24832 121 19 H 1S 0.00000 0.04437 0.03324 0.05195 0.00000 122 2S 0.00000 0.02078 0.02202 0.03499 0.00000 123 20 H 1S 0.00000 -0.00047 -0.00088 -0.00206 0.00000 124 2S 0.00000 -0.00174 -0.00413 -0.00277 0.00000 121 122 123 124 121 19 H 1S 0.22003 122 2S 0.08105 0.07539 123 20 H 1S 0.00000 -0.00001 0.22011 124 2S -0.00001 0.00053 0.08095 0.07508 Gross orbital populations: 1 1 1 C 1S 1.99667 2 2S 0.60113 3 2PX 0.71173 4 2PY 0.69413 5 2PZ 0.46901 6 3S 0.57969 7 3PX 0.35434 8 3PY 0.27658 9 3PZ 0.50774 10 2 C 1S 1.99676 11 2S 0.60516 12 2PX 0.74514 13 2PY 0.65011 14 2PZ 0.49419 15 3S 0.49727 16 3PX 0.19748 17 3PY 0.36600 18 3PZ 0.49411 19 3 C 1S 1.99703 20 2S 0.61465 21 2PX 0.72474 22 2PY 0.73959 23 2PZ 0.53018 24 3S 0.48050 25 3PX 0.31040 26 3PY 0.25001 27 3PZ 0.51067 28 4 C 1S 1.99676 29 2S 0.60916 30 2PX 0.70795 31 2PY 0.72470 32 2PZ 0.49169 33 3S 0.46151 34 3PX 0.32096 35 3PY 0.19113 36 3PZ 0.49290 37 5 C 1S 1.99659 38 2S 0.59964 39 2PX 0.70593 40 2PY 0.68627 41 2PZ 0.47314 42 3S 0.55752 43 3PX 0.18804 44 3PY 0.42227 45 3PZ 0.51857 46 6 C 1S 1.99653 47 2S 0.59374 48 2PX 0.69372 49 2PY 0.68728 50 2PZ 0.47881 51 3S 0.59664 52 3PX 0.36086 53 3PY 0.24809 54 3PZ 0.53628 55 7 H 1S 0.54341 56 2S 0.25387 57 8 C 1S 1.99668 58 2S 0.60092 59 2PX 0.72789 60 2PY 0.64727 61 2PZ 0.48697 62 3S 0.52152 63 3PX 0.22359 64 3PY 0.35190 65 3PZ 0.49837 66 9 C 1S 1.99651 67 2S 0.59526 68 2PX 0.69204 69 2PY 0.68050 70 2PZ 0.46696 71 3S 0.57576 72 3PX 0.19677 73 3PY 0.42180 74 3PZ 0.52536 75 10 H 1S 0.54428 76 2S 0.25705 77 11 H 1S 0.54560 78 2S 0.26449 79 12 C 1S 1.99645 80 2S 0.59018 81 2PX 0.68030 82 2PY 0.68327 83 2PZ 0.47231 84 3S 0.60919 85 3PX 0.36963 86 3PY 0.24610 87 3PZ 0.54217 88 13 C 1S 1.99657 89 2S 0.59744 90 2PX 0.69635 91 2PY 0.68991 92 2PZ 0.46413 93 3S 0.58275 94 3PX 0.34921 95 3PY 0.28005 96 3PZ 0.51805 97 14 H 1S 0.54439 98 2S 0.25945 99 15 H 1S 0.54536 100 2S 0.26494 101 16 H 1S 0.54322 102 2S 0.25434 103 17 C 1S 1.99642 104 2S 0.58498 105 2PX 0.67642 106 2PY 0.64072 107 2PZ 0.46973 108 3S 0.61486 109 3PX 0.28861 110 3PY 0.33107 111 3PZ 0.54408 112 18 C 1S 1.99641 113 2S 0.58522 114 2PX 0.67763 115 2PY 0.63921 116 2PZ 0.47019 117 3S 0.60760 118 3PX 0.29356 119 3PY 0.31956 120 3PZ 0.54439 121 19 H 1S 0.53876 122 2S 0.25977 123 20 H 1S 0.53883 124 2S 0.25970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967709 0.548392 -0.062415 -0.027662 -0.060897 0.471556 2 C 0.548392 4.979004 0.414221 -0.017180 -0.030472 -0.074277 3 C -0.062415 0.414221 5.240367 0.462909 -0.045582 -0.020796 4 C -0.027662 -0.017180 0.462909 4.939975 0.434595 -0.071171 5 C -0.060897 -0.030472 -0.045582 0.434595 4.930095 0.574312 6 C 0.471556 -0.074277 -0.020796 -0.071171 0.574312 4.970124 7 H 0.376071 -0.022390 0.002944 0.000222 0.001763 -0.022372 8 C 0.005153 -0.019254 0.418992 -0.014846 0.004236 0.000697 9 C 0.000072 0.004303 -0.042447 0.440811 -0.018136 0.001157 10 H 0.002210 0.000145 0.002515 -0.032676 0.381872 -0.022606 11 H -0.028240 0.003075 0.000047 0.002925 -0.027142 0.384377 12 C 0.000015 0.000712 -0.017267 -0.070653 0.000937 -0.000085 13 C -0.000181 0.003891 -0.060542 -0.022160 0.000111 0.000015 14 H 0.000005 -0.000127 0.002381 -0.035105 0.001972 0.000047 15 H 0.000000 -0.000008 0.000003 0.002608 -0.000061 0.000001 16 H 0.000002 -0.000163 0.002588 0.000163 0.000003 0.000000 17 C 0.000841 -0.102127 -0.074636 0.001942 -0.000302 -0.000086 18 C -0.003046 0.379510 -0.067556 0.002234 0.000667 0.001044 19 H 0.001474 -0.023191 0.000949 -0.000081 -0.000004 0.000021 20 H -0.000045 0.002167 0.001105 -0.000078 0.000002 0.000001 7 8 9 10 11 12 1 C 0.376071 0.005153 0.000072 0.002210 -0.028240 0.000015 2 C -0.022390 -0.019254 0.004303 0.000145 0.003075 0.000712 3 C 0.002944 0.418992 -0.042447 0.002515 0.000047 -0.017267 4 C 0.000222 -0.014846 0.440811 -0.032676 0.002925 -0.070653 5 C 0.001763 0.004236 -0.018136 0.381872 -0.027142 0.000937 6 C -0.022372 0.000697 0.001157 -0.022606 0.384377 -0.000085 7 H 0.461199 -0.000200 0.000003 -0.000081 -0.000796 0.000000 8 C -0.000200 4.985242 -0.028979 -0.000120 -0.000008 -0.073364 9 C 0.000003 -0.028979 4.935500 0.001651 -0.000073 0.558827 10 H -0.000081 -0.000120 0.001651 0.467481 -0.001230 0.000030 11 H -0.000796 -0.000008 -0.000073 -0.001230 0.477219 0.000001 12 C 0.000000 -0.073364 0.558827 0.000030 0.000001 4.966753 13 C 0.000002 0.534572 -0.060740 0.000004 0.000000 0.484240 14 H 0.000000 0.000180 0.382953 0.002137 -0.000002 -0.021600 15 H 0.000000 0.002980 -0.026032 -0.000001 0.000000 0.383978 16 H 0.000000 -0.022904 0.001763 0.000000 0.000000 -0.023729 17 C 0.000028 0.388889 0.000630 0.000002 0.000002 0.000871 18 C 0.000154 -0.106292 -0.000292 0.000003 -0.000063 -0.000070 19 H 0.000730 0.002242 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.022110 -0.000004 0.000000 0.000000 0.000016 13 14 15 16 17 18 1 C -0.000181 0.000005 0.000000 0.000002 0.000841 -0.003046 2 C 0.003891 -0.000127 -0.000008 -0.000163 -0.102127 0.379510 3 C -0.060542 0.002381 0.000003 0.002588 -0.074636 -0.067556 4 C -0.022160 -0.035105 0.002608 0.000163 0.001942 0.002234 5 C 0.000111 0.001972 -0.000061 0.000003 -0.000302 0.000667 6 C 0.000015 0.000047 0.000001 0.000000 -0.000086 0.001044 7 H 0.000002 0.000000 0.000000 0.000000 0.000028 0.000154 8 C 0.534572 0.000180 0.002980 -0.022904 0.388889 -0.106292 9 C -0.060740 0.382953 -0.026032 0.001763 0.000630 -0.000292 10 H 0.000004 0.002137 -0.000001 0.000000 0.000002 0.000003 11 H 0.000000 -0.000002 0.000000 0.000000 0.000002 -0.000063 12 C 0.484240 -0.021600 0.383978 -0.023729 0.000871 -0.000070 13 C 4.946123 0.001917 -0.029483 0.377332 -0.002716 0.000797 14 H 0.001917 0.469855 -0.000707 -0.000073 0.000003 0.000002 15 H -0.029483 -0.000707 0.477767 -0.000688 -0.000056 0.000002 16 H 0.377332 -0.000073 -0.000688 0.462305 0.000344 0.000012 17 C -0.002716 0.000003 -0.000056 0.000344 4.968437 0.607009 18 C 0.000797 0.000002 0.000002 0.000012 0.607009 4.961145 19 H -0.000040 0.000000 0.000000 0.000000 -0.018249 0.376645 20 H 0.001320 0.000000 0.000001 0.000615 0.376067 -0.018134 19 20 1 C 0.001474 -0.000045 2 C -0.023191 0.002167 3 C 0.000949 0.001105 4 C -0.000081 -0.000078 5 C -0.000004 0.000002 6 C 0.000021 0.000001 7 H 0.000730 -0.000001 8 C 0.002242 -0.022110 9 C 0.000002 -0.000004 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000016 13 C -0.000040 0.001320 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H 0.000000 0.000615 17 C -0.018249 0.376067 18 C 0.376645 -0.018134 19 H 0.457520 0.000508 20 H 0.000508 0.457095 Mulliken atomic charges: 1 1 C -0.191015 2 C -0.046230 3 C -0.157782 4 C 0.003228 5 C -0.147968 6 C -0.191960 7 H 0.202723 8 C -0.055106 9 C -0.150968 10 H 0.198666 11 H 0.189907 12 C -0.189612 13 C -0.174462 14 H 0.196163 15 H 0.189698 16 H 0.202432 17 C -0.146892 18 C -0.133771 19 H 0.201473 20 H 0.201475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011708 2 C -0.046230 3 C -0.157782 4 C 0.003228 5 C 0.050698 6 C -0.002053 7 H 0.000000 8 C -0.055106 9 C 0.045195 10 H 0.000000 11 H 0.000000 12 C 0.000086 13 C 0.027970 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.054583 18 C 0.067702 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1642.2890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0422 Y= -0.2662 Z= 0.0000 Tot= 0.2695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9202 YY= -60.1669 ZZ= -76.0096 XY= -0.0370 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1121 YY= 4.8653 ZZ= -10.9774 XY= -0.0370 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2263 YYY= -2.2396 ZZZ= 0.0000 XYY= -0.0518 XXY= 2.3462 XXZ= 0.0000 XZZ= 0.4268 YZZ= -0.8459 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.3192 YYYY= -896.1274 ZZZZ= -80.3209 XXXY= 0.2267 XXXZ= 0.0000 YYYX= -0.4277 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -325.4819 XXZZ= -238.6642 YYZZ= -203.8097 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2374 N-N= 6.131362514052D+02 E-N=-2.294388569939D+03 KE= 4.586949326356D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.228014 15.992792 2 O -11.227042 15.993316 3 O -11.225429 15.989702 4 O -11.224935 15.989195 5 O -11.224032 15.990640 6 O -11.221319 15.988982 7 O -11.220638 15.987100 8 O -11.219875 15.986786 9 O -11.218649 15.989540 10 O -11.217189 15.985691 11 O -11.215958 15.987419 12 O -11.187948 15.980696 13 O -1.207013 1.484635 14 O -1.112617 1.491009 15 O -1.101687 1.491210 16 O -1.016898 1.620498 17 O -0.984078 1.622428 18 O -0.974100 1.602730 19 O -0.865180 1.530631 20 O -0.845145 1.484120 21 O -0.794778 1.419752 22 O -0.779112 1.300693 23 O -0.713511 1.366898 24 O -0.690400 1.233631 25 O -0.660324 1.253396 26 O -0.634156 1.201227 27 O -0.607885 1.331492 28 O -0.583781 1.467756 29 O -0.581891 1.358500 30 O -0.557491 1.308690 31 O -0.556432 0.858155 32 O -0.545398 1.387147 33 O -0.501240 1.437531 34 O -0.477481 1.544548 35 O -0.473059 1.520519 36 O -0.446006 0.936487 37 O -0.432472 0.943709 38 O -0.322591 1.080969 39 O -0.301295 1.112160 40 O -0.289029 1.095090 41 V 0.060645 1.175862 42 V 0.139349 1.257155 43 V 0.204472 1.291447 44 V 0.216001 1.323462 45 V 0.245544 0.821688 46 V 0.267023 0.854148 47 V 0.285840 0.828707 48 V 0.291602 0.959661 49 V 0.297783 0.973777 50 V 0.314550 1.434254 51 V 0.323211 1.005906 52 V 0.331285 0.954712 53 V 0.342738 1.025904 54 V 0.397421 1.748656 55 V 0.440921 1.314395 56 V 0.450044 1.503230 57 V 0.454009 1.698532 58 V 0.479616 1.769394 59 V 0.499462 1.794421 60 V 0.514034 1.670650 61 V 0.534359 1.631319 62 V 0.590537 1.781889 63 V 0.622466 1.930622 64 V 0.636210 2.131353 65 V 0.736027 2.418814 66 V 0.760103 2.956127 67 V 0.778102 1.954046 68 V 0.816806 2.422735 69 V 0.824161 2.270136 70 V 0.862965 2.432391 71 V 0.865912 2.338461 72 V 0.882954 2.393681 73 V 0.883145 2.370767 74 V 0.884187 2.395608 75 V 0.898461 2.105108 76 V 0.914945 2.540824 77 V 0.924113 2.610297 78 V 0.933097 2.490346 79 V 0.935735 2.483805 80 V 0.946620 2.364659 81 V 0.949799 2.453389 82 V 0.954030 2.516479 83 V 0.973257 2.427278 84 V 0.977986 2.503198 85 V 1.005794 2.587381 86 V 1.018360 2.576002 87 V 1.039829 2.266476 88 V 1.044070 2.590995 89 V 1.077657 2.601111 90 V 1.124065 2.628643 91 V 1.169381 3.146876 92 V 1.179849 3.363059 93 V 1.183618 3.293362 94 V 1.191162 3.210265 95 V 1.199271 3.272920 96 V 1.204844 2.677971 97 V 1.214977 3.318657 98 V 1.246153 3.095533 99 V 1.255092 3.012482 100 V 1.281260 2.993676 101 V 1.318182 2.791282 102 V 1.325830 3.112204 103 V 1.350574 3.007791 104 V 1.380421 2.963794 105 V 1.415623 2.753417 106 V 1.426541 2.951612 107 V 1.484526 2.561093 108 V 1.485460 2.534562 109 V 1.498609 2.691289 110 V 1.524664 2.809837 111 V 1.604992 2.906935 112 V 1.615428 3.009041 113 V 1.665896 2.860729 114 V 1.689449 2.770087 115 V 1.707191 2.864672 116 V 1.730097 3.060857 117 V 1.868417 3.116514 118 V 1.906030 3.186610 119 V 1.919482 3.113353 120 V 1.937290 3.130182 121 V 1.986173 3.329997 122 V 2.052694 3.105148 123 V 2.366228 3.501446 124 V 2.442330 3.324580 Total kinetic energy from orbitals= 4.586949326356D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 13 13:23:40 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Mar 13 13:23:41 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 13 13:23:41 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 13 13:23:47 2011, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.65902141D-02-1.04739936D-01-1.36954891D-15 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005821109 -0.010984089 0.000000000 2 6 0.030510969 0.069839196 0.000000000 3 6 -0.009874437 -0.002511904 0.000000000 4 6 -0.010105012 -0.033271949 0.000000000 5 6 0.029519005 0.009815723 0.000000000 6 6 -0.015931401 -0.008571819 0.000000000 7 1 0.002646479 -0.002073645 0.000000000 8 6 -0.056770479 0.050399142 0.000000000 9 6 -0.046186797 0.030652075 0.000000000 10 1 0.000412696 -0.001584405 0.000000000 11 1 0.001225193 -0.000159601 0.000000000 12 6 0.043652034 -0.015844438 0.000000000 13 6 0.030174378 -0.004353882 0.000000000 14 1 -0.001554187 -0.001244852 0.000000000 15 1 -0.000302191 -0.001173588 0.000000000 16 1 -0.001595128 -0.001178904 0.000000000 17 6 0.070029789 -0.037370925 0.000000000 18 6 -0.071651107 -0.034383390 0.000000000 19 1 0.000451770 -0.002970132 0.000000000 20 1 -0.000472684 -0.003028613 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071651107 RMS 0.023506313 Leave Link 716 at Sun Mar 13 13:23:47 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056240510 RMS 0.011076542 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11077D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00776 0.01074 0.01252 0.01664 0.01756 Eigenvalues --- 0.01828 0.01852 0.01900 0.01995 0.02007 Eigenvalues --- 0.02068 0.02124 0.02137 0.02181 0.02280 Eigenvalues --- 0.02340 0.02561 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22064 0.22230 0.22751 0.23508 0.23777 Eigenvalues --- 0.24829 0.24910 0.27547 0.28190 0.36371 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39754 0.40803 Eigenvalues --- 0.40991 0.42583 0.42927 0.45393 0.45984 Eigenvalues --- 0.47733 0.49298 0.50732 0.542091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60127760D-02 EMin= 7.76032213D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.02996706 RMS(Int)= 0.00070623 Iteration 2 RMS(Cart)= 0.00087206 RMS(Int)= 0.00035152 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00035152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54710 0.01247 0.00000 0.02127 0.02130 2.56841 R2 2.69134 0.00449 0.00000 0.00297 0.00317 2.69450 R3 2.02201 0.00110 0.00000 0.00261 0.00261 2.02462 R4 2.57952 0.02475 0.00000 0.05877 0.05766 2.63718 R5 2.91520 -0.03350 0.00000 -0.10625 -0.10587 2.80933 R6 2.56495 0.01938 0.00000 0.04493 0.04435 2.60930 R7 2.58205 0.01438 0.00000 0.03987 0.03862 2.62068 R8 2.66033 0.01439 0.00000 0.02848 0.02845 2.68878 R9 2.66272 0.00234 0.00000 0.00576 0.00568 2.66839 R10 2.61591 -0.01193 0.00000 -0.02876 -0.02860 2.58731 R11 2.02201 0.00160 0.00000 0.00381 0.00381 2.02582 R12 2.02201 0.00116 0.00000 0.00276 0.00276 2.02476 R13 2.63137 -0.02778 0.00000 -0.05405 -0.05397 2.57740 R14 2.91441 -0.03341 0.00000 -0.10813 -0.10777 2.80664 R15 2.70007 -0.04427 0.00000 -0.10329 -0.10300 2.59707 R16 2.02201 0.00133 0.00000 0.00316 0.00316 2.02517 R17 2.68549 -0.00275 0.00000 -0.01379 -0.01342 2.67208 R18 2.02201 0.00080 0.00000 0.00190 0.00190 2.02391 R19 2.02201 0.00065 0.00000 0.00156 0.00156 2.02357 R20 2.66500 -0.05624 0.00000 -0.12767 -0.12652 2.53848 R21 2.02201 -0.00217 0.00000 -0.00516 -0.00516 2.01685 R22 2.02201 -0.00207 0.00000 -0.00493 -0.00493 2.01708 A1 2.05380 0.00132 0.00000 0.00514 0.00498 2.05878 A2 2.11469 0.00255 0.00000 0.01337 0.01345 2.12814 A3 2.11469 -0.00387 0.00000 -0.01850 -0.01842 2.09627 A4 2.10873 -0.00941 0.00000 -0.02119 -0.02126 2.08747 A5 2.28925 0.02636 0.00000 0.06779 0.06848 2.35772 A6 1.88521 -0.01695 0.00000 -0.04661 -0.04722 1.83799 A7 2.16095 0.00285 0.00000 0.00437 0.00514 2.16609 A8 1.95267 -0.00420 0.00000 -0.00503 -0.00616 1.94651 A9 2.16956 0.00135 0.00000 0.00065 0.00102 2.17058 A10 2.04530 -0.00776 0.00000 -0.01903 -0.01925 2.02606 A11 2.05435 -0.01151 0.00000 -0.02542 -0.02594 2.02840 A12 2.18354 0.01927 0.00000 0.04446 0.04519 2.22873 A13 2.08615 0.00386 0.00000 0.01047 0.01020 2.09635 A14 2.09852 -0.00158 0.00000 -0.00351 -0.00337 2.09514 A15 2.09852 -0.00228 0.00000 -0.00696 -0.00683 2.09169 A16 2.11143 0.00914 0.00000 0.02024 0.02019 2.13162 A17 2.08588 -0.00501 0.00000 -0.01228 -0.01225 2.07362 A18 2.08588 -0.00414 0.00000 -0.00796 -0.00794 2.07794 A19 2.10714 -0.01023 0.00000 -0.02592 -0.02603 2.08111 A20 1.88528 -0.01494 0.00000 -0.04167 -0.04227 1.84301 A21 2.29077 0.02517 0.00000 0.06759 0.06830 2.35907 A22 2.08483 0.00214 0.00000 0.00665 0.00650 2.09132 A23 2.09918 0.00043 0.00000 0.00411 0.00419 2.10337 A24 2.09918 -0.00257 0.00000 -0.01076 -0.01069 2.08849 A25 2.10396 0.01285 0.00000 0.03072 0.03102 2.13499 A26 2.08961 -0.00734 0.00000 -0.01993 -0.02008 2.06953 A27 2.08961 -0.00550 0.00000 -0.01079 -0.01095 2.07867 A28 2.04653 0.00540 0.00000 0.01332 0.01343 2.05996 A29 2.11833 -0.00081 0.00000 0.00273 0.00267 2.12100 A30 2.11833 -0.00459 0.00000 -0.01605 -0.01610 2.10222 A31 1.85051 0.01857 0.00000 0.04732 0.04849 1.89900 A32 2.21634 -0.01148 0.00000 -0.03453 -0.03511 2.18122 A33 2.21634 -0.00709 0.00000 -0.01279 -0.01338 2.20296 A34 1.85111 0.01752 0.00000 0.04598 0.04716 1.89827 A35 2.21604 -0.01096 0.00000 -0.03391 -0.03450 2.18154 A36 2.21604 -0.00656 0.00000 -0.01207 -0.01266 2.20338 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.056241 0.000450 NO RMS Force 0.011077 0.000300 NO Maximum Displacement 0.117177 0.001800 NO RMS Displacement 0.030208 0.001200 NO Predicted change in Energy=-1.968927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Mar 13 13:23:47 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373272 0.300710 0.000000 2 6 0 1.161483 0.916207 0.000000 3 6 0 -0.002640 0.146574 0.000000 4 6 0 -0.018017 -1.234121 0.000000 5 6 0 1.252857 -1.873930 0.000000 6 6 0 2.398960 -1.124929 0.000000 7 1 0 3.290279 0.854748 0.000000 8 6 0 -1.138596 0.942075 0.000000 9 6 0 -1.291656 -1.843822 0.000000 10 1 0 1.314947 -2.944146 0.000000 11 1 0 3.346948 -1.624272 0.000000 12 6 0 -2.422968 -1.063525 0.000000 13 6 0 -2.366979 0.349369 0.000000 14 1 0 -1.383814 -2.911526 0.000000 15 1 0 -3.378686 -1.546909 0.000000 16 1 0 -3.267909 0.928154 0.000000 17 6 0 -0.645101 2.342901 0.000000 18 6 0 0.698129 2.328785 0.000000 19 1 0 1.338217 3.182960 0.000000 20 1 0 -1.266660 3.210501 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359143 0.000000 3 C 2.380907 1.395535 0.000000 4 C 2.841473 2.452576 1.380780 0.000000 5 C 2.446301 2.791632 2.378804 1.422841 0.000000 6 C 1.425870 2.386961 2.717426 2.419442 1.369144 7 H 1.071382 2.129683 3.368208 3.912569 3.405403 8 C 3.569953 2.300225 1.386802 2.447760 3.694446 9 C 4.246259 3.692648 2.371337 1.412052 2.544690 10 H 3.413085 3.863403 3.359850 2.168175 1.072017 11 H 2.157221 3.351163 3.788883 3.387508 2.108921 12 C 4.986488 4.094830 2.705980 2.410994 3.764100 13 C 4.740500 3.573702 2.373020 2.832854 4.248090 14 H 4.943092 4.596746 3.355535 2.163120 2.833485 15 H 6.041417 5.165276 3.776979 3.375194 4.643073 16 H 5.675967 4.429408 3.357506 3.903489 5.318739 17 C 3.644327 2.302000 2.288364 3.631573 4.624274 18 C 2.630436 1.486632 2.291969 3.634166 4.239166 19 H 3.062467 2.273633 3.319268 4.620603 5.057610 20 H 4.660041 3.340608 3.314422 4.616684 5.674451 6 7 8 9 10 6 C 0.000000 7 H 2.171075 0.000000 8 C 4.097171 4.429736 0.000000 9 C 3.759980 5.317556 2.790099 0.000000 10 H 2.117696 4.281767 4.595932 2.829327 0.000000 11 H 1.071459 2.479668 5.167809 4.643796 2.423034 12 C 4.822319 6.026688 2.381605 1.374312 4.184346 13 C 4.988760 5.679786 1.363900 2.442623 4.940023 14 H 4.183456 6.002663 3.861396 1.071674 2.698958 15 H 5.793036 7.088233 3.348588 2.108045 4.897190 16 H 6.027317 6.558598 2.129358 3.404324 5.999773 17 C 4.614342 4.207353 1.485211 4.236353 5.638676 18 C 3.849801 2.981950 2.301417 4.622758 5.308886 19 H 4.436562 3.038275 3.340085 5.673162 6.127151 20 H 5.677387 5.129841 2.272038 5.054385 6.674158 11 12 13 14 15 11 H 0.000000 12 C 5.797100 0.000000 13 C 6.045181 1.414003 0.000000 14 H 4.902768 2.120130 3.405885 0.000000 15 H 6.726079 1.071007 2.149284 2.416960 0.000000 16 H 7.090219 2.163494 1.070825 4.277026 2.477540 17 C 5.628048 3.842467 2.634204 5.306101 4.754273 18 C 4.758456 4.609665 3.648694 5.638736 5.625071 19 H 5.210037 5.672667 4.664516 6.674745 6.679883 20 H 6.682844 4.427679 3.065416 6.123148 5.205151 16 17 18 19 20 16 H 0.000000 17 C 2.980038 0.000000 18 C 4.206093 1.343304 0.000000 19 H 5.128406 2.153892 1.067393 0.000000 20 H 3.035475 1.067269 2.153559 2.605023 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Rotational constants (GHZ): 1.5362037 1.2406452 0.6863476 Leave Link 202 at Sun Mar 13 13:23:47 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 616.2453188710 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Mar 13 13:23:47 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Leave Link 302 at Sun Mar 13 13:23:47 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 13 13:23:47 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -459.094171236227 Leave Link 401 at Sun Mar 13 13:23:49 2011, MaxMem= 33554432 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=31077441. IEnd= 65802 IEndB= 65802 NGot= 33554432 MDV= 3485618 LenX= 3485618 LenY= 3469801 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.409160425017 DIIS: error= 5.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.409160425017 IErMin= 1 ErrMin= 5.16D-03 ErrMax= 5.16D-03 EMaxC= 1.00D-01 BMatC= 5.37D-03 BMatP= 5.37D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.359 Goal= None Shift= 0.000 GapD= 0.359 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.20D-03 MaxDP=1.54D-02 OVMax= 1.65D-02 Cycle 2 Pass 1 IDiag 1: E= -458.415546610463 Delta-E= -0.006386185446 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.415546610463 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 5.37D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: 0.412D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.403D-01 0.960D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=3.61D-03 DE=-6.39D-03 OVMax= 8.48D-03 Cycle 3 Pass 1 IDiag 1: E= -458.416119478106 Delta-E= -0.000572867644 Rises=F Damp=F DIIS: error= 8.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.416119478106 IErMin= 3 ErrMin= 8.71D-04 ErrMax= 8.71D-04 EMaxC= 1.00D-01 BMatC= 8.53D-05 BMatP= 4.74D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.71D-03 Coeff-Com: -0.822D-01 0.214D+00 0.869D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.814D-01 0.212D+00 0.870D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.30D-03 DE=-5.73D-04 OVMax= 3.86D-03 Cycle 4 Pass 1 IDiag 1: E= -458.416240921927 Delta-E= -0.000121443821 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.416240921927 IErMin= 4 ErrMin= 3.29D-04 ErrMax= 3.29D-04 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 8.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: -0.136D-01-0.136D-01 0.154D+00 0.874D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D-01-0.135D-01 0.153D+00 0.874D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=4.34D-04 DE=-1.21D-04 OVMax= 1.75D-03 Cycle 5 Pass 1 IDiag 1: E= -458.416251678424 Delta-E= -0.000010756497 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.416251678424 IErMin= 5 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 7.85D-07 BMatP= 4.80D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.827D-02-0.320D-01-0.784D-01 0.139D+00 0.963D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.826D-02-0.319D-01-0.783D-01 0.139D+00 0.963D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.15D-04 DE=-1.08D-05 OVMax= 9.48D-04 Cycle 6 Pass 1 IDiag 1: E= -458.416254931269 Delta-E= -0.000003252846 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.416254931269 IErMin= 6 ErrMin= 7.56D-05 ErrMax= 7.56D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 7.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02 0.257D-02-0.201D-01-0.144D+00-0.383D-01 0.120D+01 Coeff: 0.198D-02 0.257D-02-0.201D-01-0.144D+00-0.383D-01 0.120D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.05D-04 DE=-3.25D-06 OVMax= 7.17D-04 Cycle 7 Pass 1 IDiag 1: E= -458.416255946865 Delta-E= -0.000001015596 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.416255946865 IErMin= 7 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.661D-02 0.169D-01-0.253D-01-0.208D+00-0.278D-01 Coeff-Com: 0.124D+01 Coeff: -0.173D-02 0.661D-02 0.169D-01-0.253D-01-0.208D+00-0.278D-01 Coeff: 0.124D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=1.11D-04 DE=-1.02D-06 OVMax= 4.18D-04 Cycle 8 Pass 1 IDiag 1: E= -458.416256157557 Delta-E= -0.000000210692 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.416256157557 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04-0.799D-03 0.397D-03 0.183D-01 0.211D-01-0.130D+00 Coeff-Com: -0.967D-01 0.119D+01 Coeff: -0.401D-04-0.799D-03 0.397D-03 0.183D-01 0.211D-01-0.130D+00 Coeff: -0.967D-01 0.119D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.49D-05 DE=-2.11D-07 OVMax= 1.23D-04 Cycle 9 Pass 1 IDiag 1: E= -458.416256178634 Delta-E= -0.000000021077 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.416256178634 IErMin= 9 ErrMin= 5.03D-06 ErrMax= 5.03D-06 EMaxC= 1.00D-01 BMatC= 7.38D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.155D-02-0.318D-02 0.113D-01 0.469D-01-0.343D-01 Coeff-Com: -0.268D+00 0.315D+00 0.933D+00 Coeff: 0.325D-03-0.155D-02-0.318D-02 0.113D-01 0.469D-01-0.343D-01 Coeff: -0.268D+00 0.315D+00 0.933D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=1.18D-05 DE=-2.11D-08 OVMax= 5.18D-05 Cycle 10 Pass 1 IDiag 1: E= -458.416256182425 Delta-E= -0.000000003791 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.416256182425 IErMin=10 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 9.91D-11 BMatP= 7.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04 0.348D-03 0.421D-03-0.457D-02-0.109D-01 0.266D-01 Coeff-Com: 0.588D-01-0.261D+00-0.837D-01 0.127D+01 Coeff: -0.427D-04 0.348D-03 0.421D-03-0.457D-02-0.109D-01 0.266D-01 Coeff: 0.588D-01-0.261D+00-0.837D-01 0.127D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=5.58D-06 DE=-3.79D-09 OVMax= 2.13D-05 Cycle 11 Pass 1 IDiag 1: E= -458.416256183040 Delta-E= -0.000000000615 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.416256183040 IErMin=11 ErrMin= 4.83D-07 ErrMax= 4.83D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 9.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-04 0.280D-03 0.564D-03-0.253D-02-0.869D-02 0.100D-01 Coeff-Com: 0.491D-01-0.106D+00-0.122D+00 0.251D+00 0.928D+00 Coeff: -0.557D-04 0.280D-03 0.564D-03-0.253D-02-0.869D-02 0.100D-01 Coeff: 0.491D-01-0.106D+00-0.122D+00 0.251D+00 0.928D+00 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=1.53D-06 DE=-6.15D-10 OVMax= 4.70D-06 Cycle 12 Pass 1 IDiag 1: E= -458.416256183090 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -458.416256183090 IErMin=12 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-05-0.724D-04-0.798D-04 0.733D-03 0.229D-02-0.426D-02 Coeff-Com: -0.119D-01 0.402D-01 0.360D-01-0.216D+00-0.487D-01 0.120D+01 Coeff: 0.984D-05-0.724D-04-0.798D-04 0.733D-03 0.229D-02-0.426D-02 Coeff: -0.119D-01 0.402D-01 0.360D-01-0.216D+00-0.487D-01 0.120D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=4.20D-07 DE=-5.05D-11 OVMax= 1.71D-06 Cycle 13 Pass 1 IDiag 1: E= -458.416256183099 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -458.416256183099 IErMin=13 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-05-0.325D-04-0.476D-04 0.278D-03 0.988D-03-0.125D-02 Coeff-Com: -0.552D-02 0.115D-01 0.193D-01-0.473D-01-0.826D-01 0.727D-01 Coeff-Com: 0.103D+01 Coeff: 0.544D-05-0.325D-04-0.476D-04 0.278D-03 0.988D-03-0.125D-02 Coeff: -0.552D-02 0.115D-01 0.193D-01-0.473D-01-0.826D-01 0.727D-01 Coeff: 0.103D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.62D-07 DE=-8.64D-12 OVMax= 7.21D-07 Cycle 14 Pass 1 IDiag 1: E= -458.416256183097 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -458.416256183099 IErMin=14 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 6.69D-14 BMatP= 2.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-05 0.236D-04 0.348D-04-0.255D-03-0.767D-03 0.140D-02 Coeff-Com: 0.406D-02-0.138D-01-0.911D-02 0.614D-01 0.307D-01-0.357D+00 Coeff-Com: -0.204D-01 0.130D+01 Coeff: -0.359D-05 0.236D-04 0.348D-04-0.255D-03-0.767D-03 0.140D-02 Coeff: 0.406D-02-0.138D-01-0.911D-02 0.614D-01 0.307D-01-0.357D+00 Coeff: -0.204D-01 0.130D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=1.15D-07 DE= 1.59D-12 OVMax= 4.79D-07 SCF Done: E(RHF) = -458.416256183 A.U. after 14 cycles Convg = 0.8166D-08 -V/T = 1.9985 KE= 4.590911136329D+02 PE=-2.300990834783D+03 EE= 7.672381460963D+02 Leave Link 502 at Sun Mar 13 13:23:52 2011, MaxMem= 33554432 cpu: 3.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Mar 13 13:23:52 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 13 13:23:52 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 13 13:23:57 2011, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.37709141D-03-9.69376177D-02 7.40538564D-13 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003886310 -0.004189193 0.000000000 2 6 0.009130199 0.015506133 0.000000000 3 6 0.004656219 -0.022461067 0.000000000 4 6 0.004892100 -0.000127197 0.000000000 5 6 0.003433179 0.003604881 0.000000000 6 6 -0.003715181 -0.000059367 0.000000000 7 1 0.000884357 -0.000720958 0.000000000 8 6 -0.013676780 0.015481334 0.000000000 9 6 -0.008882497 0.003608355 0.000000000 10 1 -0.000324834 -0.000551943 0.000000000 11 1 0.000674696 0.000457795 0.000000000 12 6 0.003758949 -0.007407716 0.000000000 13 6 0.005249469 0.002760731 0.000000000 14 1 0.000609448 -0.000752101 0.000000000 15 1 -0.001345920 0.000767964 0.000000000 16 1 -0.001653275 -0.000917536 0.000000000 17 6 0.002148343 -0.002840739 0.000000000 18 6 -0.001908506 -0.003571318 0.000000000 19 1 0.000800484 0.000642382 0.000000000 20 1 -0.000844140 0.000769559 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022461067 RMS 0.005178044 Leave Link 716 at Sun Mar 13 13:23:57 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013180366 RMS 0.002129503 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21295D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-02 DEPred=-1.97D-02 R= 9.96D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9979D-01 Trust test= 9.96D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.01093 0.01250 0.01630 0.01756 Eigenvalues --- 0.01824 0.01853 0.01871 0.01993 0.02010 Eigenvalues --- 0.02065 0.02119 0.02132 0.02175 0.02280 Eigenvalues --- 0.02345 0.02560 0.15913 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.22056 0.22165 0.22686 0.23461 0.23588 Eigenvalues --- 0.24879 0.24906 0.27553 0.29083 0.34008 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.39730 0.40551 Eigenvalues --- 0.41064 0.42464 0.43001 0.45354 0.46500 Eigenvalues --- 0.49012 0.49298 0.52047 0.553031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22183288D-03 EMin= 7.84663839D-03 Quartic linear search produced a step of 0.09231. Iteration 1 RMS(Cart)= 0.00604637 RMS(Int)= 0.00005214 Iteration 2 RMS(Cart)= 0.00007272 RMS(Int)= 0.00002880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56841 -0.00107 0.00197 -0.00331 -0.00131 2.56710 R2 2.69450 -0.00133 0.00029 -0.00513 -0.00481 2.68969 R3 2.02462 0.00038 0.00024 0.00092 0.00116 2.02578 R4 2.63718 0.00860 0.00532 0.01728 0.02254 2.65972 R5 2.80933 -0.00197 -0.00977 -0.00073 -0.01047 2.79885 R6 2.60930 -0.00241 0.00409 -0.00589 -0.00187 2.60742 R7 2.62068 0.01318 0.00357 0.02881 0.03229 2.65297 R8 2.68878 -0.00088 0.00263 -0.00468 -0.00209 2.68669 R9 2.66839 0.00462 0.00052 0.01049 0.01099 2.67938 R10 2.58731 -0.00304 -0.00264 -0.00631 -0.00895 2.57836 R11 2.02582 0.00053 0.00035 0.00126 0.00161 2.02743 R12 2.02476 0.00038 0.00025 0.00091 0.00116 2.02593 R13 2.57740 -0.00173 -0.00498 0.00048 -0.00448 2.57292 R14 2.80664 -0.00147 -0.00995 0.00243 -0.00750 2.79914 R15 2.59707 -0.00381 -0.00951 -0.00409 -0.01358 2.58349 R16 2.02517 0.00070 0.00029 0.00179 0.00208 2.02725 R17 2.67208 0.00422 -0.00124 0.01055 0.00935 2.68143 R18 2.02391 0.00085 0.00018 0.00235 0.00253 2.02644 R19 2.02357 0.00090 0.00014 0.00250 0.00264 2.02621 R20 2.53848 0.00080 -0.01168 0.00840 -0.00320 2.53528 R21 2.01685 0.00112 -0.00048 0.00367 0.00319 2.02004 R22 2.01708 0.00099 -0.00045 0.00329 0.00284 2.01992 A1 2.05878 0.00176 0.00046 0.00859 0.00909 2.06787 A2 2.12814 0.00021 0.00124 0.00145 0.00268 2.13081 A3 2.09627 -0.00197 -0.00170 -0.01005 -0.01176 2.08451 A4 2.08747 -0.00552 -0.00196 -0.01879 -0.02073 2.06674 A5 2.35772 0.00463 0.00632 0.00921 0.01555 2.37328 A6 1.83799 0.00089 -0.00436 0.00959 0.00518 1.84317 A7 2.16609 0.00297 0.00047 0.01060 0.01112 2.17721 A8 1.94651 -0.00481 -0.00057 -0.01689 -0.01751 1.92900 A9 2.17058 0.00185 0.00009 0.00629 0.00639 2.17697 A10 2.02606 -0.00144 -0.00178 -0.00269 -0.00451 2.02154 A11 2.02840 -0.00160 -0.00239 -0.00292 -0.00537 2.02303 A12 2.22873 0.00303 0.00417 0.00561 0.00988 2.23861 A13 2.09635 0.00024 0.00094 -0.00179 -0.00091 2.09544 A14 2.09514 -0.00048 -0.00031 -0.00172 -0.00200 2.09314 A15 2.09169 0.00024 -0.00063 0.00352 0.00292 2.09461 A16 2.13162 0.00199 0.00186 0.00409 0.00595 2.13758 A17 2.07362 -0.00172 -0.00113 -0.00676 -0.00789 2.06573 A18 2.07794 -0.00027 -0.00073 0.00267 0.00194 2.07988 A19 2.08111 -0.00404 -0.00240 -0.01244 -0.01483 2.06628 A20 1.84301 -0.00028 -0.00390 0.00573 0.00177 1.84478 A21 2.35907 0.00432 0.00630 0.00671 0.01306 2.37213 A22 2.09132 0.00123 0.00060 0.00339 0.00395 2.09527 A23 2.10337 -0.00129 0.00039 -0.00706 -0.00665 2.09671 A24 2.08849 0.00007 -0.00099 0.00367 0.00271 2.09120 A25 2.13499 0.00108 0.00286 -0.00121 0.00168 2.13667 A26 2.06953 0.00077 -0.00185 0.00994 0.00807 2.07760 A27 2.07867 -0.00185 -0.00101 -0.00872 -0.00975 2.06892 A28 2.05996 0.00149 0.00124 0.00690 0.00818 2.06814 A29 2.12100 0.00094 0.00025 0.00701 0.00724 2.12824 A30 2.10222 -0.00243 -0.00149 -0.01391 -0.01542 2.08680 A31 1.89900 0.00191 0.00448 0.00038 0.00494 1.90394 A32 2.18122 -0.00119 -0.00324 -0.00071 -0.00399 2.17723 A33 2.20296 -0.00071 -0.00123 0.00033 -0.00095 2.20202 A34 1.89827 0.00230 0.00435 0.00119 0.00562 1.90389 A35 2.18154 -0.00141 -0.00318 -0.00123 -0.00445 2.17708 A36 2.20338 -0.00089 -0.00117 0.00004 -0.00117 2.20221 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013180 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.024160 0.001800 NO RMS Displacement 0.006040 0.001200 NO Predicted change in Energy=-7.881884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Mar 13 13:23:57 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371607 0.299495 0.000000 2 6 0 1.166794 0.927037 0.000000 3 6 0 0.000937 0.138542 0.000000 4 6 0 -0.015287 -1.241151 0.000000 5 6 0 1.257079 -1.875518 0.000000 6 6 0 2.395619 -1.123627 0.000000 7 1 0 3.296218 0.841963 0.000000 8 6 0 -1.143340 0.951892 0.000000 9 6 0 -1.297818 -1.845689 0.000000 10 1 0 1.321239 -2.946467 0.000000 11 1 0 3.347499 -1.616848 0.000000 12 6 0 -2.421623 -1.067173 0.000000 13 6 0 -2.364923 0.350646 0.000000 14 1 0 -1.389364 -2.914552 0.000000 15 1 0 -3.383379 -1.541459 0.000000 16 1 0 -3.275653 0.916536 0.000000 17 6 0 -0.643849 2.346376 0.000000 18 6 0 0.697685 2.331871 0.000000 19 1 0 1.337931 3.187804 0.000000 20 1 0 -1.265306 3.216126 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358448 0.000000 3 C 2.376127 1.407461 0.000000 4 C 2.840925 2.469485 1.379789 0.000000 5 C 2.443942 2.804008 2.373674 1.421737 0.000000 6 C 1.423325 2.390656 2.706949 2.413769 1.364409 7 H 1.071996 2.131122 3.369521 3.912215 3.397467 8 C 3.574978 2.310267 1.403890 2.466159 3.708942 9 C 4.250470 3.709760 2.371485 1.417869 2.555071 10 H 3.411677 3.876581 3.355664 2.166657 1.072869 11 H 2.150520 3.350645 3.779004 3.383708 2.106364 12 C 4.984259 4.105315 2.706021 2.412617 3.766466 13 C 4.736806 3.578443 2.375349 2.838064 4.251436 14 H 4.947221 4.614298 3.354746 2.165262 2.843106 15 H 6.042266 5.176635 3.778360 3.381454 4.652467 16 H 5.680870 4.442460 3.367687 3.909680 5.323647 17 C 3.644543 2.300642 2.300061 3.642176 4.630110 18 C 2.632977 1.481089 2.301336 3.643462 4.244413 19 H 3.067705 2.267235 3.329497 4.631074 5.063967 20 H 4.661960 3.339916 3.327896 4.629241 5.682188 6 7 8 9 10 6 C 0.000000 7 H 2.162087 0.000000 8 C 4.102683 4.440918 0.000000 9 C 3.763356 5.322465 2.801843 0.000000 10 H 2.115901 4.272322 4.612087 2.840981 0.000000 11 H 1.072074 2.459345 5.173592 4.650951 2.423555 12 C 4.817573 6.028142 2.389693 1.367123 4.188169 13 C 4.983598 5.682421 1.361530 2.441844 4.945578 14 H 4.187303 6.005504 3.874264 1.072777 2.710791 15 H 5.794083 7.092088 3.351802 2.107634 4.909937 16 H 6.027072 6.572294 2.132607 3.397310 6.004515 17 C 4.612948 4.217509 1.481242 4.242769 5.645862 18 C 3.850124 2.995363 2.300807 4.629691 5.315042 19 H 4.439273 3.055791 3.340061 5.681833 6.134293 20 H 5.677661 5.142388 2.267517 5.061920 6.683395 11 12 13 14 15 11 H 0.000000 12 C 5.795250 0.000000 13 C 6.041755 1.418952 0.000000 14 H 4.911406 2.116216 3.407820 0.000000 15 H 6.731301 1.072344 2.148794 2.421050 0.000000 16 H 7.091134 2.159738 1.072222 4.270284 2.460354 17 C 5.624767 3.848740 2.635344 5.313489 4.756079 18 C 4.755407 4.613413 3.647578 5.646303 5.626524 19 H 5.207979 5.677946 4.664825 6.684077 6.682567 20 H 6.680989 4.436634 3.069224 6.131934 5.207768 16 17 18 19 20 16 H 0.000000 17 C 2.995136 0.000000 18 C 4.217889 1.341612 0.000000 19 H 5.142355 2.153010 1.068895 0.000000 20 H 3.054441 1.068959 2.152961 2.603391 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Rotational constants (GHZ): 1.5304204 1.2399221 0.6849702 Leave Link 202 at Sun Mar 13 13:23:57 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.6559904096 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Mar 13 13:23:57 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Leave Link 302 at Sun Mar 13 13:23:57 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 13 13:23:57 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -459.094043200558 Leave Link 401 at Sun Mar 13 13:23:58 2011, MaxMem= 33554432 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=31077441. IEnd= 65802 IEndB= 65802 NGot= 33554432 MDV= 3485618 LenX= 3485618 LenY= 3469801 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.416707969526 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.416707969526 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 GapD= 0.361 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.56D-04 MaxDP=3.46D-03 OVMax= 3.89D-03 Cycle 2 Pass 1 IDiag 1: E= -458.417060629264 Delta-E= -0.000352659738 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.417060629264 IErMin= 2 ErrMin= 6.77D-04 ErrMax= 6.77D-04 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 Coeff-Com: -0.266D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.265D-01 0.103D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=8.30D-05 MaxDP=1.09D-03 DE=-3.53D-04 OVMax= 2.84D-03 Cycle 3 Pass 1 IDiag 1: E= -458.417095623390 Delta-E= -0.000034994126 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.417095623390 IErMin= 3 ErrMin= 4.18D-04 ErrMax= 4.18D-04 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 2.40D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: -0.932D-01 0.332D+00 0.761D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.928D-01 0.331D+00 0.762D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=4.99D-04 DE=-3.50D-05 OVMax= 1.22D-03 Cycle 4 Pass 1 IDiag 1: E= -458.417107002262 Delta-E= -0.000011378872 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.417107002262 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 7.17D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.891D-02-0.103D+00-0.733D-02 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.890D-02-0.103D+00-0.732D-02 0.110D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.36D-04 DE=-1.14D-05 OVMax= 8.50D-04 Cycle 5 Pass 1 IDiag 1: E= -458.417109041062 Delta-E= -0.000002038800 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.417109041062 IErMin= 5 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-01-0.658D-01-0.105D+00 0.142D+00 0.101D+01 Coeff: 0.155D-01-0.658D-01-0.105D+00 0.142D+00 0.101D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.45D-04 DE=-2.04D-06 OVMax= 4.83D-04 Cycle 6 Pass 1 IDiag 1: E= -458.417109590355 Delta-E= -0.000000549293 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.417109590355 IErMin= 6 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 9.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.311D-01 0.153D-01-0.290D+00-0.138D+00 0.139D+01 Coeff: -0.357D-02 0.311D-01 0.153D-01-0.290D+00-0.138D+00 0.139D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=1.02D-04 DE=-5.49D-07 OVMax= 3.78D-04 Cycle 7 Pass 1 IDiag 1: E= -458.417109748888 Delta-E= -0.000000158533 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.417109748888 IErMin= 7 ErrMin= 9.03D-06 ErrMax= 9.03D-06 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.816D-02 0.107D-01-0.333D-01-0.108D+00 0.137D+00 Coeff-Com: 0.988D+00 Coeff: -0.157D-02 0.816D-02 0.107D-01-0.333D-01-0.108D+00 0.137D+00 Coeff: 0.988D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.59D-05 DE=-1.59D-07 OVMax= 7.82D-05 Cycle 8 Pass 1 IDiag 1: E= -458.417109759398 Delta-E= -0.000000010510 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.417109759398 IErMin= 8 ErrMin= 4.04D-06 ErrMax= 4.04D-06 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-03-0.686D-02-0.269D-02 0.709D-01 0.893D-02-0.324D+00 Coeff-Com: 0.160D+00 0.109D+01 Coeff: 0.713D-03-0.686D-02-0.269D-02 0.709D-01 0.893D-02-0.324D+00 Coeff: 0.160D+00 0.109D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=1.06D-05 DE=-1.05D-08 OVMax= 4.76D-05 Cycle 9 Pass 1 IDiag 1: E= -458.417109762288 Delta-E= -0.000000002889 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.417109762288 IErMin= 9 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 4.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.133D-02-0.157D-02 0.949D-02 0.904D-02-0.298D-01 Coeff-Com: -0.119D+00 0.519D-01 0.108D+01 Coeff: 0.210D-03-0.133D-02-0.157D-02 0.949D-02 0.904D-02-0.298D-01 Coeff: -0.119D+00 0.519D-01 0.108D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=4.09D-06 DE=-2.89D-09 OVMax= 1.47D-05 Cycle 10 Pass 1 IDiag 1: E= -458.417109762626 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.417109762626 IErMin=10 ErrMin= 4.93D-07 ErrMax= 4.93D-07 EMaxC= 1.00D-01 BMatC= 9.00D-12 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.140D-02 0.395D-03-0.140D-01-0.379D-02 0.717D-01 Coeff-Com: -0.367D-01-0.230D+00 0.233D-01 0.119D+01 Coeff: -0.139D-03 0.140D-02 0.395D-03-0.140D-01-0.379D-02 0.717D-01 Coeff: -0.367D-01-0.230D+00 0.233D-01 0.119D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.68D-06 DE=-3.39D-10 OVMax= 5.52D-06 Cycle 11 Pass 1 IDiag 1: E= -458.417109762681 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.417109762681 IErMin=11 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 9.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-05-0.785D-04 0.368D-04 0.135D-02-0.104D-02-0.610D-02 Coeff-Com: 0.142D-01 0.235D-01-0.903D-01-0.127D+00 0.119D+01 Coeff: 0.175D-05-0.785D-04 0.368D-04 0.135D-02-0.104D-02-0.610D-02 Coeff: 0.142D-01 0.235D-01-0.903D-01-0.127D+00 0.119D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.55D-07 DE=-5.46D-11 OVMax= 1.12D-06 Cycle 12 Pass 1 IDiag 1: E= -458.417109762682 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -458.417109762682 IErMin=12 ErrMin= 5.40D-08 ErrMax= 5.40D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 6.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.171D-03-0.528D-04 0.189D-02-0.748D-05-0.890D-02 Coeff-Com: 0.671D-02 0.290D-01-0.209D-01-0.139D+00 0.128D+00 0.100D+01 Coeff: 0.164D-04-0.171D-03-0.528D-04 0.189D-02-0.748D-05-0.890D-02 Coeff: 0.671D-02 0.290D-01-0.209D-01-0.139D+00 0.128D+00 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=1.12D-07 DE=-1.36D-12 OVMax= 4.31D-07 SCF Done: E(RHF) = -458.417109763 A.U. after 12 cycles Convg = 0.8083D-08 -V/T = 1.9986 KE= 4.590500787849D+02 PE=-2.299775764254D+03 EE= 7.666525852966D+02 Leave Link 502 at Sun Mar 13 13:24:02 2011, MaxMem= 33554432 cpu: 3.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Mar 13 13:24:02 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 13 13:24:02 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 4.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.66622752D-03-8.50653070D-02 8.37195697D-11 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068839 -0.000517617 0.000000000 2 6 0.000410827 0.001709977 0.000000000 3 6 0.001132223 -0.004448898 0.000000000 4 6 0.001629546 0.003881182 0.000000000 5 6 -0.000929756 -0.000710664 0.000000000 6 6 0.000846468 0.000483496 0.000000001 7 1 0.000411495 -0.000165022 0.000000000 8 6 -0.003241596 0.001826335 0.000000000 9 6 -0.001811798 -0.000665267 0.000000001 10 1 -0.000036785 0.000028718 0.000000000 11 1 0.000111676 0.000221666 0.000000000 12 6 0.000161652 -0.002058650 -0.000000001 13 6 0.001384469 0.002435527 0.000000001 14 1 0.000365383 -0.000070542 0.000000000 15 1 -0.000004508 0.000493329 0.000000000 16 1 -0.000352381 -0.000339169 0.000000000 17 6 -0.000981297 -0.000930104 -0.000000001 18 6 0.000964464 -0.000963658 0.000000001 19 1 -0.000072306 -0.000080695 0.000000000 20 1 0.000081062 -0.000129944 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448898 RMS 0.001145744 Leave Link 716 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002560298 RMS 0.000490263 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49026D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.54D-04 DEPred=-7.88D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 7.09D-02 DXNew= 8.4853D-01 2.1273D-01 Trust test= 1.08D+00 RLast= 7.09D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.01093 0.01250 0.01618 0.01756 Eigenvalues --- 0.01824 0.01852 0.01857 0.01993 0.02013 Eigenvalues --- 0.02063 0.02117 0.02129 0.02175 0.02280 Eigenvalues --- 0.02349 0.02560 0.15155 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16038 Eigenvalues --- 0.22074 0.22180 0.22675 0.23198 0.23494 Eigenvalues --- 0.24903 0.25548 0.27463 0.28024 0.34946 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37277 0.37367 0.39572 0.40308 Eigenvalues --- 0.41119 0.42231 0.43045 0.45387 0.46696 Eigenvalues --- 0.48955 0.49326 0.51175 0.548571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.15523940D-05 EMin= 7.85422769D-03 Quartic linear search produced a step of 0.13942. Iteration 1 RMS(Cart)= 0.00189907 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56710 0.00055 -0.00018 0.00145 0.00127 2.56836 R2 2.68969 -0.00047 -0.00067 -0.00056 -0.00123 2.68847 R3 2.02578 0.00027 0.00016 0.00073 0.00089 2.02667 R4 2.65972 0.00095 0.00314 0.00025 0.00339 2.66311 R5 2.79885 -0.00086 -0.00146 -0.00312 -0.00458 2.79427 R6 2.60742 -0.00256 -0.00026 -0.00539 -0.00565 2.60177 R7 2.65297 0.00249 0.00450 0.00280 0.00731 2.66027 R8 2.68669 0.00005 -0.00029 0.00030 0.00001 2.68670 R9 2.67938 0.00152 0.00153 0.00284 0.00437 2.68375 R10 2.57836 0.00079 -0.00125 0.00267 0.00142 2.57978 R11 2.02743 -0.00003 0.00022 -0.00023 0.00000 2.02743 R12 2.02593 0.00000 0.00016 -0.00010 0.00006 2.02598 R13 2.57292 -0.00121 -0.00062 -0.00265 -0.00327 2.56965 R14 2.79914 -0.00104 -0.00105 -0.00377 -0.00482 2.79432 R15 2.58349 -0.00022 -0.00189 0.00028 -0.00161 2.58187 R16 2.02725 0.00004 0.00029 -0.00006 0.00023 2.02748 R17 2.68143 0.00142 0.00130 0.00307 0.00437 2.68580 R18 2.02644 -0.00021 0.00035 -0.00088 -0.00053 2.02591 R19 2.02621 0.00012 0.00037 0.00013 0.00050 2.02670 R20 2.53528 0.00103 -0.00045 0.00221 0.00176 2.53704 R21 2.02004 -0.00015 0.00045 -0.00078 -0.00034 2.01970 R22 2.01992 -0.00011 0.00040 -0.00061 -0.00021 2.01970 A1 2.06787 -0.00009 0.00127 -0.00056 0.00071 2.06858 A2 2.13081 0.00040 0.00037 0.00218 0.00255 2.13336 A3 2.08451 -0.00031 -0.00164 -0.00161 -0.00326 2.08125 A4 2.06674 -0.00008 -0.00289 0.00162 -0.00127 2.06547 A5 2.37328 0.00030 0.00217 0.00022 0.00238 2.37566 A6 1.84317 -0.00022 0.00072 -0.00184 -0.00112 1.84205 A7 2.17721 0.00003 0.00155 -0.00149 0.00006 2.17727 A8 1.92900 -0.00014 -0.00244 0.00191 -0.00053 1.92847 A9 2.17697 0.00010 0.00089 -0.00042 0.00047 2.17744 A10 2.02154 0.00053 -0.00063 0.00226 0.00163 2.02317 A11 2.02303 0.00018 -0.00075 0.00113 0.00038 2.02341 A12 2.23861 -0.00071 0.00138 -0.00339 -0.00201 2.23660 A13 2.09544 -0.00006 -0.00013 -0.00027 -0.00040 2.09503 A14 2.09314 -0.00001 -0.00028 0.00011 -0.00017 2.09297 A15 2.09461 0.00006 0.00041 0.00016 0.00057 2.09518 A16 2.13758 -0.00033 0.00083 -0.00155 -0.00072 2.13685 A17 2.06573 -0.00009 -0.00110 -0.00057 -0.00167 2.06406 A18 2.07988 0.00042 0.00027 0.00212 0.00239 2.08227 A19 2.06628 0.00007 -0.00207 0.00147 -0.00060 2.06568 A20 1.84478 -0.00048 0.00025 -0.00213 -0.00188 1.84290 A21 2.37213 0.00041 0.00182 0.00066 0.00248 2.37461 A22 2.09527 -0.00011 0.00055 -0.00096 -0.00042 2.09486 A23 2.09671 -0.00032 -0.00093 -0.00175 -0.00267 2.09404 A24 2.09120 0.00043 0.00038 0.00271 0.00309 2.09429 A25 2.13667 -0.00008 0.00023 -0.00010 0.00013 2.13680 A26 2.07760 0.00049 0.00112 0.00244 0.00356 2.08116 A27 2.06892 -0.00041 -0.00136 -0.00234 -0.00370 2.06522 A28 2.06814 -0.00017 0.00114 -0.00112 0.00003 2.06817 A29 2.12824 0.00056 0.00101 0.00296 0.00397 2.13221 A30 2.08680 -0.00040 -0.00215 -0.00185 -0.00400 2.08280 A31 1.90394 0.00036 0.00069 0.00094 0.00163 1.90557 A32 2.17723 -0.00019 -0.00056 -0.00042 -0.00097 2.17626 A33 2.20202 -0.00017 -0.00013 -0.00052 -0.00066 2.20136 A34 1.90389 0.00048 0.00078 0.00111 0.00190 1.90579 A35 2.17708 -0.00023 -0.00062 -0.00036 -0.00098 2.17611 A36 2.20221 -0.00025 -0.00016 -0.00076 -0.00092 2.20129 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.007090 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-4.315507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373045 0.299123 0.000000 2 6 0 1.168153 0.927964 0.000000 3 6 0 0.001163 0.137941 0.000000 4 6 0 -0.014487 -1.238768 0.000000 5 6 0 1.257098 -1.874708 0.000000 6 6 0 2.396889 -1.123353 0.000000 7 1 0 3.299885 0.838712 0.000000 8 6 0 -1.146201 0.953621 0.000000 9 6 0 -1.298640 -1.845283 0.000000 10 1 0 1.319753 -2.945745 0.000000 11 1 0 3.349565 -1.615102 0.000000 12 6 0 -2.422019 -1.067651 0.000000 13 6 0 -2.365921 0.352507 0.000000 14 1 0 -1.386510 -2.914577 0.000000 15 1 0 -3.385042 -1.538726 0.000000 16 1 0 -3.279405 0.914442 0.000000 17 6 0 -0.644839 2.344723 0.000000 18 6 0 0.697619 2.329763 0.000000 19 1 0 1.337294 3.185981 0.000000 20 1 0 -1.265335 3.214942 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359120 0.000000 3 C 2.377352 1.409256 0.000000 4 C 2.839968 2.468474 1.376798 0.000000 5 C 2.443538 2.804083 2.372368 1.421741 0.000000 6 C 1.422675 2.391170 2.707465 2.414137 1.365159 7 H 1.072469 2.133600 3.372336 3.911647 3.396414 8 C 3.579589 2.314496 1.407756 2.467255 3.711508 9 C 4.252028 3.711598 2.371215 1.420179 2.555907 10 H 3.411538 3.876674 3.353774 2.166556 1.072868 11 H 2.148917 3.350484 3.779544 3.385036 2.108509 12 C 4.986052 4.107531 2.706523 2.413606 3.766596 13 C 4.739267 3.580618 2.376789 2.839260 4.252852 14 H 4.945920 4.614263 3.353133 2.165821 2.840773 15 H 6.044275 5.178431 3.778571 3.383876 4.654283 16 H 5.685843 4.447579 3.371214 3.911011 5.325338 17 C 3.645835 2.300902 2.299393 3.638510 4.628279 18 C 2.632594 1.478662 2.299812 3.638889 4.241532 19 H 3.067039 2.264343 3.328031 4.626631 5.061324 20 H 4.662597 3.339481 3.327454 4.626030 5.680423 6 7 8 9 10 6 C 0.000000 7 H 2.159884 0.000000 8 C 4.106983 4.447571 0.000000 9 C 3.765384 5.324496 2.803052 0.000000 10 H 2.116916 4.271187 4.613674 2.840246 0.000000 11 H 1.072104 2.454317 5.177861 4.653900 2.427086 12 C 4.819230 6.031120 2.390242 1.366269 4.186657 13 C 4.986233 5.686630 1.359800 2.443229 4.945974 14 H 4.186000 6.004122 3.875655 1.072898 2.706443 15 H 5.796832 7.095102 3.350255 2.108803 4.910682 16 H 6.030997 6.579726 2.133564 3.396986 6.004440 17 C 4.612989 4.222431 1.478691 4.240708 5.643463 18 C 3.848575 2.999170 2.300747 4.627748 5.312065 19 H 4.437691 3.059646 3.339338 5.679944 6.131751 20 H 5.677384 5.146621 2.264456 5.060334 6.681073 11 12 13 14 15 11 H 0.000000 12 C 5.797489 0.000000 13 C 6.044689 1.421266 0.000000 14 H 4.911114 2.117407 3.410730 0.000000 15 H 6.735040 1.072066 2.148341 2.426333 0.000000 16 H 7.095198 2.159585 1.072485 4.271351 2.455442 17 C 5.624543 3.847424 2.632688 5.311338 4.752882 18 C 4.753396 4.612436 3.646206 5.643288 5.624352 19 H 5.205730 5.676779 4.662872 6.681011 6.680069 20 H 6.680316 4.436048 3.066728 6.130716 5.204855 16 17 18 19 20 16 H 0.000000 17 C 2.997773 0.000000 18 C 4.221357 1.342542 0.000000 19 H 5.145270 2.153269 1.068781 0.000000 20 H 3.057577 1.068782 2.153307 2.602790 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group C1[X(C12H8)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5318609 1.2385402 0.6848363 Leave Link 202 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.5992515201 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Leave Link 302 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Mar 13 13:24:07 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=31077441. IEnd= 65802 IEndB= 65802 NGot= 33554432 MDV= 3485618 LenX= 3485618 LenY= 3469801 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.417122403516 DIIS: error= 2.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.417122403516 IErMin= 1 ErrMin= 2.91D-04 ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=8.26D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: E= -458.417150193328 Delta-E= -0.000027789811 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.417150193328 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.208D+00 0.121D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.208D+00 0.121D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.23D-04 DE=-2.78D-05 OVMax= 8.77D-04 Cycle 3 Pass 1 IDiag 1: E= -458.417153697363 Delta-E= -0.000003504035 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.417153697363 IErMin= 3 ErrMin= 6.10D-05 ErrMax= 6.10D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.133D+00 0.918D+00 Coeff: -0.508D-01 0.133D+00 0.918D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=1.04D-04 DE=-3.50D-06 OVMax= 3.78D-04 Cycle 4 Pass 1 IDiag 1: E= -458.417154236414 Delta-E= -0.000000539051 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.417154236414 IErMin= 4 ErrMin= 4.21D-05 ErrMax= 4.21D-05 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-01-0.229D+00-0.453D-01 0.123D+01 Coeff: 0.431D-01-0.229D+00-0.453D-01 0.123D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=1.00D-04 DE=-5.39D-07 OVMax= 3.65D-04 Cycle 5 Pass 1 IDiag 1: E= -458.417154484363 Delta-E= -0.000000247949 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.417154484363 IErMin= 5 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 6.30D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-02-0.238D-01-0.155D+00-0.299D-01 0.120D+01 Coeff: 0.920D-02-0.238D-01-0.155D+00-0.299D-01 0.120D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=5.17D-05 DE=-2.48D-07 OVMax= 1.92D-04 Cycle 6 Pass 1 IDiag 1: E= -458.417154535033 Delta-E= -0.000000050670 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.417154535033 IErMin= 6 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-02 0.403D-01-0.244D-01-0.268D+00 0.295D+00 0.963D+00 Coeff: -0.640D-02 0.403D-01-0.244D-01-0.268D+00 0.295D+00 0.963D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.78D-05 DE=-5.07D-08 OVMax= 8.09D-05 Cycle 7 Pass 1 IDiag 1: E= -458.417154542248 Delta-E= -0.000000007215 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.417154542248 IErMin= 7 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03-0.710D-02 0.255D-01 0.600D-01-0.199D+00-0.224D+00 Coeff-Com: 0.134D+01 Coeff: 0.575D-03-0.710D-02 0.255D-01 0.600D-01-0.199D+00-0.224D+00 Coeff: 0.134D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=6.28D-06 DE=-7.21D-09 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: E= -458.417154543153 Delta-E= -0.000000000906 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.417154543153 IErMin= 8 ErrMin= 7.26D-07 ErrMax= 7.26D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.787D-02 0.101D-01 0.538D-01-0.885D-01-0.200D+00 Coeff-Com: 0.302D+00 0.929D+00 Coeff: 0.111D-02-0.787D-02 0.101D-01 0.538D-01-0.885D-01-0.200D+00 Coeff: 0.302D+00 0.929D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.06D-06 DE=-9.06D-10 OVMax= 8.31D-06 Cycle 9 Pass 1 IDiag 1: E= -458.417154543248 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.417154543248 IErMin= 9 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.209D-02-0.471D-02-0.162D-01 0.397D-01 0.585D-01 Coeff-Com: -0.228D+00-0.126D+00 0.128D+01 Coeff: -0.246D-03 0.209D-02-0.471D-02-0.162D-01 0.397D-01 0.585D-01 Coeff: -0.228D+00-0.126D+00 0.128D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=8.18D-07 DE=-9.44D-11 OVMax= 2.93D-06 Cycle 10 Pass 1 IDiag 1: E= -458.417154543260 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -458.417154543260 IErMin=10 ErrMin= 5.87D-08 ErrMax= 5.87D-08 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.102D-02-0.157D-02-0.718D-02 0.138D-01 0.269D-01 Coeff-Com: -0.587D-01-0.101D+00 0.185D+00 0.942D+00 Coeff: -0.137D-03 0.102D-02-0.157D-02-0.718D-02 0.138D-01 0.269D-01 Coeff: -0.587D-01-0.101D+00 0.185D+00 0.942D+00 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.15D-07 DE=-1.23D-11 OVMax= 5.93D-07 Cycle 11 Pass 1 IDiag 1: E= -458.417154543264 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -458.417154543264 IErMin=11 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 2.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.439D-03 0.938D-03 0.337D-02-0.811D-02-0.122D-01 Coeff-Com: 0.442D-01 0.263D-01-0.233D+00-0.323D-01 0.121D+01 Coeff: 0.531D-04-0.439D-03 0.938D-03 0.337D-02-0.811D-02-0.122D-01 Coeff: 0.442D-01 0.263D-01-0.233D+00-0.323D-01 0.121D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=6.30D-08 DE=-3.64D-12 OVMax= 4.09D-07 SCF Done: E(RHF) = -458.417154543 A.U. after 11 cycles Convg = 0.5779D-08 -V/T = 1.9986 KE= 4.590442124605D+02 PE=-2.299657013436D+03 EE= 7.665963949125D+02 Leave Link 502 at Sun Mar 13 13:24:10 2011, MaxMem= 33554432 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Mar 13 13:24:10 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 13 13:24:10 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 13 13:24:15 2011, MaxMem= 33554432 cpu: 4.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.90903231D-05-8.58420645D-02-3.13853177D-10 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023825 -0.000006342 0.000000002 2 6 -0.000841089 -0.000503231 0.000000001 3 6 0.000630192 -0.000666738 0.000000000 4 6 0.000661328 0.001153096 0.000000000 5 6 -0.000409696 -0.000407329 0.000000002 6 6 0.000117145 0.000113290 -0.000000002 7 1 -0.000100455 0.000051245 0.000000000 8 6 -0.000041140 -0.000134036 -0.000000001 9 6 -0.000758276 -0.000369228 -0.000000002 10 1 0.000012132 0.000039576 0.000000000 11 1 -0.000074671 -0.000038598 0.000000000 12 6 0.000265123 -0.000834578 0.000000003 13 6 0.000275298 0.000653549 -0.000000003 14 1 0.000048937 0.000061577 0.000000000 15 1 0.000006851 0.000019885 -0.000000001 16 1 0.000046614 -0.000070613 0.000000000 17 6 0.000074205 0.000331150 0.000000004 18 6 0.000060964 0.000431156 -0.000000004 19 1 -0.000092134 0.000092075 0.000000000 20 1 0.000094846 0.000084094 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153096 RMS 0.000324141 Leave Link 716 at Sun Mar 13 13:24:15 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000630273 RMS 0.000157871 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15787D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.48D-05 DEPred=-4.32D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5302D-02 Trust test= 1.04D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00785 0.01095 0.01249 0.01617 0.01756 Eigenvalues --- 0.01824 0.01851 0.01856 0.01993 0.02014 Eigenvalues --- 0.02063 0.02117 0.02129 0.02175 0.02280 Eigenvalues --- 0.02350 0.02560 0.14276 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16243 Eigenvalues --- 0.21307 0.22091 0.22292 0.22696 0.23505 Eigenvalues --- 0.24909 0.25548 0.27548 0.31913 0.33152 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37264 0.37447 0.38210 0.40239 Eigenvalues --- 0.41134 0.41383 0.43052 0.45783 0.46593 Eigenvalues --- 0.48927 0.49311 0.52257 0.549781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.90068386D-06. DIIS coeffs: 1.03019 -0.03019 Iteration 1 RMS(Cart)= 0.00072896 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56836 -0.00001 0.00004 0.00008 0.00012 2.56849 R2 2.68847 0.00007 -0.00004 0.00021 0.00017 2.68864 R3 2.02667 -0.00006 0.00003 -0.00011 -0.00008 2.02659 R4 2.66311 -0.00057 0.00010 -0.00098 -0.00088 2.66223 R5 2.79427 0.00042 -0.00014 0.00102 0.00088 2.79514 R6 2.60177 -0.00043 -0.00017 -0.00126 -0.00144 2.60034 R7 2.66027 0.00008 0.00022 0.00061 0.00083 2.66110 R8 2.68670 -0.00026 0.00000 -0.00056 -0.00056 2.68614 R9 2.68375 0.00048 0.00013 0.00140 0.00153 2.68528 R10 2.57978 0.00007 0.00004 0.00029 0.00033 2.58011 R11 2.02743 -0.00004 0.00000 -0.00010 -0.00010 2.02733 R12 2.02598 -0.00005 0.00000 -0.00012 -0.00012 2.02586 R13 2.56965 -0.00014 -0.00010 -0.00060 -0.00069 2.56896 R14 2.79432 0.00039 -0.00015 0.00102 0.00087 2.79519 R15 2.58187 -0.00045 -0.00005 -0.00132 -0.00137 2.58051 R16 2.02748 -0.00007 0.00001 -0.00016 -0.00015 2.02733 R17 2.68580 0.00063 0.00013 0.00186 0.00199 2.68780 R18 2.02591 -0.00001 -0.00002 -0.00007 -0.00008 2.02583 R19 2.02670 -0.00008 0.00002 -0.00017 -0.00016 2.02654 R20 2.53704 -0.00023 0.00005 -0.00052 -0.00047 2.53657 R21 2.01970 0.00001 -0.00001 0.00001 0.00000 2.01971 R22 2.01970 0.00002 -0.00001 0.00003 0.00003 2.01973 A1 2.06858 0.00005 0.00002 0.00037 0.00040 2.06897 A2 2.13336 -0.00012 0.00008 -0.00058 -0.00050 2.13285 A3 2.08125 0.00007 -0.00010 0.00021 0.00011 2.08136 A4 2.06547 -0.00014 -0.00004 -0.00087 -0.00091 2.06456 A5 2.37566 -0.00022 0.00007 -0.00033 -0.00025 2.37541 A6 1.84205 0.00037 -0.00003 0.00120 0.00116 1.84322 A7 2.17727 0.00019 0.00000 0.00067 0.00067 2.17794 A8 1.92847 -0.00025 -0.00002 -0.00105 -0.00107 1.92740 A9 2.17744 0.00007 0.00001 0.00038 0.00039 2.17784 A10 2.02317 0.00022 0.00005 0.00079 0.00084 2.02401 A11 2.02341 0.00021 0.00001 0.00075 0.00076 2.02417 A12 2.23660 -0.00043 -0.00006 -0.00153 -0.00159 2.23501 A13 2.09503 -0.00024 -0.00001 -0.00100 -0.00102 2.09402 A14 2.09297 0.00014 -0.00001 0.00057 0.00057 2.09354 A15 2.09518 0.00011 0.00002 0.00043 0.00045 2.09563 A16 2.13685 -0.00006 -0.00002 0.00004 0.00002 2.13687 A17 2.06406 0.00010 -0.00005 0.00029 0.00024 2.06430 A18 2.08227 -0.00004 0.00007 -0.00033 -0.00026 2.08201 A19 2.06568 -0.00016 -0.00002 -0.00094 -0.00096 2.06472 A20 1.84290 0.00019 -0.00006 0.00063 0.00058 1.84347 A21 2.37461 -0.00003 0.00007 0.00031 0.00039 2.37499 A22 2.09486 -0.00018 -0.00001 -0.00083 -0.00085 2.09401 A23 2.09404 0.00005 -0.00008 -0.00004 -0.00012 2.09392 A24 2.09429 0.00014 0.00009 0.00087 0.00096 2.09525 A25 2.13680 -0.00006 0.00000 -0.00005 -0.00005 2.13676 A26 2.08116 0.00005 0.00011 0.00035 0.00045 2.08162 A27 2.06522 0.00002 -0.00011 -0.00029 -0.00041 2.06481 A28 2.06817 0.00014 0.00000 0.00070 0.00071 2.06888 A29 2.13221 -0.00003 0.00012 0.00016 0.00028 2.13249 A30 2.08280 -0.00010 -0.00012 -0.00086 -0.00098 2.08182 A31 1.90557 -0.00014 0.00005 -0.00026 -0.00021 1.90536 A32 2.17626 0.00020 -0.00003 0.00091 0.00088 2.17714 A33 2.20136 -0.00006 -0.00002 -0.00065 -0.00067 2.20069 A34 1.90579 -0.00017 0.00006 -0.00052 -0.00046 1.90533 A35 2.17611 0.00021 -0.00003 0.00107 0.00104 2.17714 A36 2.20129 -0.00005 -0.00003 -0.00055 -0.00058 2.20071 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.002763 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-4.392110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Mar 13 13:24:16 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372339 0.298940 0.000000 2 6 0 1.167570 0.928157 0.000000 3 6 0 0.001456 0.137669 0.000000 4 6 0 -0.014258 -1.238280 0.000000 5 6 0 1.256494 -1.875219 0.000000 6 6 0 2.396338 -1.123625 0.000000 7 1 0 3.299025 0.838710 0.000000 8 6 0 -1.145900 0.954117 0.000000 9 6 0 -1.298715 -1.846044 0.000000 10 1 0 1.318800 -2.946223 0.000000 11 1 0 3.348891 -1.615469 0.000000 12 6 0 -2.421390 -1.068665 0.000000 13 6 0 -2.364981 0.352537 0.000000 14 1 0 -1.385703 -2.915330 0.000000 15 1 0 -3.384654 -1.539146 0.000000 16 1 0 -3.278838 0.913704 0.000000 17 6 0 -0.644561 2.345718 0.000000 18 6 0 0.697648 2.330651 0.000000 19 1 0 1.336907 3.187197 0.000000 20 1 0 -1.264402 3.216404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359184 0.000000 3 C 2.376361 1.408792 0.000000 4 C 2.838818 2.467826 1.376039 0.000000 5 C 2.443784 2.804786 2.372096 1.421443 0.000000 6 C 1.422767 2.391585 2.706718 2.413321 1.365335 7 H 1.072426 2.133331 3.371263 3.910464 3.396666 8 C 3.578723 2.313616 1.408195 2.467229 3.711690 9 C 4.251775 3.711975 2.371827 1.420988 2.555375 10 H 3.411896 3.877331 3.353474 2.166590 1.072815 11 H 2.149097 3.350850 3.778732 3.384234 2.108458 12 C 4.984996 4.107059 2.706553 2.413101 3.765284 13 C 4.737623 3.579142 2.376171 2.838414 4.251820 14 H 4.945140 4.614282 3.353358 2.166416 2.839548 15 H 6.043305 5.177870 3.778552 3.383799 4.653300 16 H 5.684517 4.446432 3.370839 3.910053 5.324221 17 C 3.645680 2.300717 2.300613 3.639001 4.629290 18 C 2.632953 1.479127 2.300838 3.639242 4.242836 19 H 3.068248 2.265378 3.329122 4.627148 5.063055 20 H 4.662347 3.339246 3.328814 4.626777 5.681509 6 7 8 9 10 6 C 0.000000 7 H 2.160000 0.000000 8 C 4.106636 4.446423 0.000000 9 C 3.765011 5.324201 2.804328 0.000000 10 H 2.117299 4.271652 4.613827 2.839327 0.000000 11 H 1.072039 2.454685 5.177443 4.653322 2.427380 12 C 4.818042 6.030027 2.391343 1.365547 4.185003 13 C 4.984898 5.684833 1.359433 2.443497 4.944902 14 H 4.184978 6.003290 3.876871 1.072818 2.704679 15 H 5.795906 7.094065 3.350878 2.108395 4.909414 16 H 6.029787 6.578290 2.133321 3.396630 6.003108 17 C 4.613394 4.221723 1.479153 4.242498 5.644416 18 C 3.849360 2.998842 2.300764 4.629282 5.313308 19 H 4.439097 3.060277 3.339308 5.681551 6.133447 20 H 5.677752 5.145706 2.265388 5.062564 6.682134 11 12 13 14 15 11 H 0.000000 12 C 5.796131 0.000000 13 C 6.043292 1.422321 0.000000 14 H 4.909787 2.117267 3.411442 0.000000 15 H 6.733978 1.072021 2.148999 2.426868 0.000000 16 H 7.093906 2.159861 1.072401 4.271470 2.455131 17 C 5.624825 3.849043 2.632986 5.312995 4.753976 18 C 4.754046 4.613432 3.645906 5.644526 5.624991 19 H 5.207080 5.677778 4.662540 6.682323 6.680679 20 H 6.680529 4.438517 3.068063 6.132933 5.206796 16 17 18 19 20 16 H 0.000000 17 C 2.998347 0.000000 18 C 4.221396 1.342293 0.000000 19 H 5.145277 2.152743 1.068795 0.000000 20 H 3.059474 1.068783 2.152718 2.601473 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group C1[X(C12H8)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5308335 1.2392447 0.6848461 Leave Link 202 at Sun Mar 13 13:24:16 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.5964680897 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Mar 13 13:24:16 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Leave Link 302 at Sun Mar 13 13:24:16 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 13 13:24:16 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Mar 13 13:24:16 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=31077441. IEnd= 65802 IEndB= 65802 NGot= 33554432 MDV= 3485618 LenX= 3485618 LenY= 3469801 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.417156084977 DIIS: error= 8.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.417156084977 IErMin= 1 ErrMin= 8.26D-05 ErrMax= 8.26D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=1.95D-04 OVMax= 4.32D-04 Cycle 2 Pass 1 IDiag 1: E= -458.417158349455 Delta-E= -0.000002264478 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.417158349455 IErMin= 2 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 9.90D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D+00 0.117D+01 Coeff: -0.167D+00 0.117D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=6.82D-05 DE=-2.26D-06 OVMax= 2.70D-04 Cycle 3 Pass 1 IDiag 1: E= -458.417158658788 Delta-E= -0.000000309333 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.417158658788 IErMin= 3 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 9.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.239D+00 0.831D+00 Coeff: -0.696D-01 0.239D+00 0.831D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.20D-05 DE=-3.09D-07 OVMax= 1.45D-04 Cycle 4 Pass 1 IDiag 1: E= -458.417158723387 Delta-E= -0.000000064599 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.417158723387 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-01-0.255D+00 0.105D-01 0.121D+01 Coeff: 0.396D-01-0.255D+00 0.105D-01 0.121D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=3.75D-05 DE=-6.46D-08 OVMax= 1.35D-04 Cycle 5 Pass 1 IDiag 1: E= -458.417158758419 Delta-E= -0.000000035032 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.417158758419 IErMin= 5 ErrMin= 7.54D-06 ErrMax= 7.54D-06 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.424D-01-0.175D+00-0.398D-01 0.124D+01 Coeff: 0.137D-01-0.424D-01-0.175D+00-0.398D-01 0.124D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.07D-05 DE=-3.50D-08 OVMax= 8.45D-05 Cycle 6 Pass 1 IDiag 1: E= -458.417158766660 Delta-E= -0.000000008240 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.417158766660 IErMin= 6 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-02 0.426D-01-0.346D-01-0.247D+00 0.202D+00 0.104D+01 Coeff: -0.511D-02 0.426D-01-0.346D-01-0.247D+00 0.202D+00 0.104D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=7.36D-06 DE=-8.24D-09 OVMax= 3.22D-05 Cycle 7 Pass 1 IDiag 1: E= -458.417158767579 Delta-E= -0.000000000920 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -458.417158767579 IErMin= 7 ErrMin= 5.71D-07 ErrMax= 5.71D-07 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.550D-02 0.195D-01 0.475D-01-0.133D+00-0.140D+00 Coeff-Com: 0.121D+01 Coeff: 0.162D-03-0.550D-02 0.195D-01 0.475D-01-0.133D+00-0.140D+00 Coeff: 0.121D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=9.14D-08 MaxDP=1.48D-06 DE=-9.20D-10 OVMax= 5.68D-06 Cycle 8 Pass 1 IDiag 1: E= -458.417158767632 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -458.417158767632 IErMin= 8 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 9.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-03-0.911D-02 0.121D-01 0.559D-01-0.768D-01-0.206D+00 Coeff-Com: 0.296D+00 0.927D+00 Coeff: 0.947D-03-0.911D-02 0.121D-01 0.559D-01-0.768D-01-0.206D+00 Coeff: 0.296D+00 0.927D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=6.07D-07 DE=-5.21D-11 OVMax= 2.13D-06 Cycle 9 Pass 1 IDiag 1: E= -458.417158767642 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -458.417158767642 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 2.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-05 0.570D-03-0.197D-02-0.635D-02 0.155D-01 0.272D-01 Coeff-Com: -0.180D+00 0.345D-02 0.114D+01 Coeff: -0.549D-05 0.570D-03-0.197D-02-0.635D-02 0.155D-01 0.272D-01 Coeff: -0.180D+00 0.345D-02 0.114D+01 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.94D-07 DE=-1.00D-11 OVMax= 8.15D-07 Cycle 10 Pass 1 IDiag 1: E= -458.417158767641 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -458.417158767642 IErMin=10 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 4.68D-14 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.173D-02-0.229D-02-0.117D-01 0.160D-01 0.454D-01 Coeff-Com: -0.927D-01-0.166D+00 0.242D+00 0.968D+00 Coeff: -0.176D-03 0.173D-02-0.229D-02-0.117D-01 0.160D-01 0.454D-01 Coeff: -0.927D-01-0.166D+00 0.242D+00 0.968D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=5.43D-09 MaxDP=6.86D-08 DE= 4.55D-13 OVMax= 3.34D-07 SCF Done: E(RHF) = -458.417158768 A.U. after 10 cycles Convg = 0.5433D-08 -V/T = 1.9986 KE= 4.590443131361D+02 PE=-2.299651934297D+03 EE= 7.665939943034D+02 Leave Link 502 at Sun Mar 13 13:24:19 2011, MaxMem= 33554432 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Mar 13 13:24:19 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 13 13:24:19 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 13 13:24:24 2011, MaxMem= 33554432 cpu: 4.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-8.25930742D-04-8.45185573D-02 1.90597604D-10 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189356 -0.000084543 -0.000000005 2 6 -0.000281317 -0.000436435 -0.000000004 3 6 0.000248009 0.000459345 0.000000001 4 6 0.000211926 0.000004733 0.000000000 5 6 -0.000179006 -0.000002479 -0.000000004 6 6 0.000086225 0.000161640 0.000000006 7 1 -0.000031183 0.000017089 0.000000001 8 6 -0.000090343 -0.000246078 0.000000003 9 6 -0.000058290 -0.000059143 0.000000005 10 1 0.000006152 0.000028452 0.000000000 11 1 0.000000422 -0.000010194 -0.000000001 12 6 -0.000034634 -0.000050034 -0.000000007 13 6 -0.000075561 0.000140247 0.000000006 14 1 0.000032220 0.000027501 0.000000000 15 1 -0.000032791 0.000024546 0.000000000 16 1 -0.000002477 -0.000004061 0.000000000 17 6 -0.000143754 0.000016768 -0.000000012 18 6 0.000162789 0.000017001 0.000000011 19 1 -0.000002372 -0.000006512 0.000000000 20 1 -0.000005370 0.000002156 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459345 RMS 0.000119296 Leave Link 716 at Sun Mar 13 13:24:24 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000287427 RMS 0.000054978 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54978D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.22D-06 DEPred=-4.39D-06 R= 9.62D-01 SS= 1.41D+00 RLast= 5.68D-03 DXNew= 8.4853D-01 1.7042D-02 Trust test= 9.62D-01 RLast= 5.68D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00785 0.01094 0.01249 0.01616 0.01756 Eigenvalues --- 0.01824 0.01851 0.01855 0.01993 0.02014 Eigenvalues --- 0.02063 0.02118 0.02129 0.02175 0.02280 Eigenvalues --- 0.02350 0.02560 0.13972 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16030 0.16138 Eigenvalues --- 0.22078 0.22193 0.22609 0.23285 0.23492 Eigenvalues --- 0.24887 0.26410 0.27521 0.30665 0.33305 Eigenvalues --- 0.35334 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37273 0.37293 0.37510 0.40323 Eigenvalues --- 0.41160 0.42458 0.43058 0.44988 0.46876 Eigenvalues --- 0.48667 0.50314 0.54423 0.556421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.67695192D-07. DIIS coeffs: 0.96055 0.04883 -0.00938 Iteration 1 RMS(Cart)= 0.00018069 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56849 0.00009 0.00001 0.00013 0.00014 2.56863 R2 2.68864 -0.00015 -0.00002 -0.00026 -0.00028 2.68836 R3 2.02659 -0.00002 0.00001 -0.00007 -0.00006 2.02653 R4 2.66223 -0.00029 0.00007 -0.00078 -0.00071 2.66152 R5 2.79514 0.00003 -0.00008 0.00029 0.00022 2.79536 R6 2.60034 -0.00001 0.00000 -0.00014 -0.00014 2.60020 R7 2.66110 0.00003 0.00004 -0.00002 0.00002 2.66112 R8 2.68614 -0.00008 0.00002 -0.00024 -0.00022 2.68592 R9 2.68528 0.00012 -0.00002 0.00037 0.00036 2.68563 R10 2.58011 0.00009 0.00000 0.00022 0.00022 2.58032 R11 2.02733 -0.00003 0.00000 -0.00008 -0.00008 2.02725 R12 2.02586 0.00001 0.00001 0.00000 0.00000 2.02586 R13 2.56896 0.00000 0.00000 -0.00002 -0.00002 2.56893 R14 2.79519 0.00000 -0.00008 0.00025 0.00017 2.79537 R15 2.58051 0.00008 0.00004 0.00006 0.00010 2.58061 R16 2.02733 -0.00003 0.00001 -0.00010 -0.00009 2.02724 R17 2.68780 0.00003 -0.00004 0.00027 0.00023 2.68803 R18 2.02583 0.00002 0.00000 0.00005 0.00005 2.02587 R19 2.02654 0.00000 0.00001 -0.00003 -0.00002 2.02652 R20 2.53657 0.00015 0.00004 0.00029 0.00033 2.53689 R21 2.01971 0.00000 0.00000 0.00002 0.00002 2.01972 R22 2.01973 -0.00001 0.00000 -0.00001 -0.00001 2.01972 A1 2.06897 -0.00007 -0.00001 -0.00024 -0.00025 2.06872 A2 2.13285 0.00000 0.00004 -0.00015 -0.00011 2.13275 A3 2.08136 0.00007 -0.00003 0.00039 0.00036 2.08172 A4 2.06456 0.00017 0.00002 0.00051 0.00053 2.06509 A5 2.37541 -0.00011 0.00003 -0.00039 -0.00035 2.37505 A6 1.84322 -0.00005 -0.00006 -0.00012 -0.00018 1.84304 A7 2.17794 -0.00010 -0.00003 -0.00030 -0.00032 2.17762 A8 1.92740 0.00019 0.00004 0.00052 0.00056 1.92796 A9 2.17784 -0.00009 -0.00001 -0.00022 -0.00023 2.17761 A10 2.02401 0.00003 -0.00002 0.00015 0.00013 2.02414 A11 2.02417 -0.00001 -0.00003 0.00004 0.00002 2.02418 A12 2.23501 -0.00003 0.00004 -0.00019 -0.00015 2.23486 A13 2.09402 0.00003 0.00004 0.00004 0.00008 2.09410 A14 2.09354 -0.00001 -0.00002 0.00004 0.00001 2.09355 A15 2.09563 -0.00002 -0.00001 -0.00008 -0.00010 2.09553 A16 2.13687 -0.00006 -0.00001 -0.00016 -0.00017 2.13670 A17 2.06430 0.00004 -0.00003 0.00020 0.00018 2.06448 A18 2.08201 0.00002 0.00003 -0.00004 -0.00001 2.08200 A19 2.06472 0.00015 0.00003 0.00040 0.00043 2.06515 A20 1.84347 -0.00010 -0.00004 -0.00028 -0.00032 1.84316 A21 2.37499 -0.00005 0.00001 -0.00012 -0.00011 2.37488 A22 2.09401 0.00004 0.00003 0.00008 0.00011 2.09412 A23 2.09392 -0.00005 -0.00002 -0.00023 -0.00025 2.09367 A24 2.09525 0.00001 -0.00001 0.00015 0.00014 2.09540 A25 2.13676 -0.00004 0.00000 -0.00012 -0.00012 2.13664 A26 2.08162 0.00005 0.00002 0.00027 0.00028 2.08190 A27 2.06481 -0.00002 -0.00002 -0.00014 -0.00016 2.06465 A28 2.06888 -0.00006 -0.00003 -0.00018 -0.00020 2.06867 A29 2.13249 0.00004 0.00003 0.00013 0.00016 2.13264 A30 2.08182 0.00003 0.00000 0.00005 0.00005 2.08187 A31 1.90536 -0.00003 0.00002 -0.00008 -0.00006 1.90530 A32 2.17714 0.00001 -0.00004 0.00013 0.00008 2.17722 A33 2.20069 0.00002 0.00002 -0.00004 -0.00002 2.20067 A34 1.90533 0.00000 0.00004 -0.00004 -0.00001 1.90532 A35 2.17714 0.00000 -0.00005 0.00011 0.00006 2.17721 A36 2.20071 0.00000 0.00001 -0.00007 -0.00006 2.20066 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-4.796292D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3592 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4228 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0724 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = -0.0003 ! ! R5 R(2,18) 1.4791 -DE/DX = 0.0 ! ! R6 R(3,4) 1.376 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4082 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4214 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.421 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3653 -DE/DX = 0.0001 ! ! R11 R(5,10) 1.0728 -DE/DX = 0.0 ! ! R12 R(6,11) 1.072 -DE/DX = 0.0 ! ! R13 R(8,13) 1.3594 -DE/DX = 0.0 ! ! R14 R(8,17) 1.4792 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3655 -DE/DX = 0.0001 ! ! R16 R(9,14) 1.0728 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4223 -DE/DX = 0.0 ! ! R18 R(12,15) 1.072 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0724 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3423 -DE/DX = 0.0002 ! ! R21 R(17,20) 1.0688 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0688 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5433 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 122.2035 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.2531 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.2905 -DE/DX = 0.0002 ! ! A5 A(1,2,18) 136.1009 -DE/DX = -0.0001 ! ! A6 A(3,2,18) 105.6086 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.787 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 110.432 -DE/DX = 0.0002 ! ! A9 A(4,3,8) 124.781 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 115.9671 -DE/DX = 0.0 ! ! A11 A(3,4,9) 115.9763 -DE/DX = 0.0 ! ! A12 A(5,4,9) 128.0566 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9784 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.9509 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.0707 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.4337 -DE/DX = -0.0001 ! ! A17 A(1,6,11) 118.2758 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.2905 -DE/DX = 0.0 ! ! A19 A(3,8,13) 118.2997 -DE/DX = 0.0002 ! ! A20 A(3,8,17) 105.6232 -DE/DX = -0.0001 ! ! A21 A(13,8,17) 136.0771 -DE/DX = 0.0 ! ! A22 A(4,9,12) 119.9779 -DE/DX = 0.0 ! ! A23 A(4,9,14) 119.9729 -DE/DX = -0.0001 ! ! A24 A(12,9,14) 120.0492 -DE/DX = 0.0 ! ! A25 A(9,12,13) 122.4271 -DE/DX = 0.0 ! ! A26 A(9,12,15) 119.2679 -DE/DX = 0.0001 ! ! A27 A(13,12,15) 118.305 -DE/DX = 0.0 ! ! A28 A(8,13,12) 118.538 -DE/DX = -0.0001 ! ! A29 A(8,13,16) 122.1824 -DE/DX = 0.0 ! ! A30 A(12,13,16) 119.2796 -DE/DX = 0.0 ! ! A31 A(8,17,18) 109.1689 -DE/DX = 0.0 ! ! A32 A(8,17,20) 124.7409 -DE/DX = 0.0 ! ! A33 A(18,17,20) 126.0902 -DE/DX = 0.0 ! ! A34 A(2,18,17) 109.1672 -DE/DX = 0.0 ! ! A35 A(2,18,19) 124.7411 -DE/DX = 0.0 ! ! A36 A(17,18,19) 126.0917 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,18) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(18,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,18,17) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,18,19) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,18,17) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,18,19) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,8,13) -180.0 -DE/DX = 0.0 ! ! D22 D(2,3,8,17) 0.0 -DE/DX = 0.0 ! ! D23 D(4,3,8,13) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,8,17) -180.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -180.0 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,9,14) 180.0 -DE/DX = 0.0 ! ! D31 D(5,4,9,12) -180.0 -DE/DX = 0.0 ! ! D32 D(5,4,9,14) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(10,5,6,11) 0.0 -DE/DX = 0.0 ! ! D37 D(3,8,13,12) 0.0 -DE/DX = 0.0 ! ! D38 D(3,8,13,16) -180.0 -DE/DX = 0.0 ! ! D39 D(17,8,13,12) 180.0 -DE/DX = 0.0 ! ! D40 D(17,8,13,16) 0.0 -DE/DX = 0.0 ! ! D41 D(3,8,17,18) 0.0 -DE/DX = 0.0 ! ! D42 D(3,8,17,20) 180.0 -DE/DX = 0.0 ! ! D43 D(13,8,17,18) 180.0 -DE/DX = 0.0 ! ! D44 D(13,8,17,20) 0.0 -DE/DX = 0.0 ! ! D45 D(4,9,12,13) 0.0 -DE/DX = 0.0 ! ! D46 D(4,9,12,15) 180.0 -DE/DX = 0.0 ! ! D47 D(14,9,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(14,9,12,15) 0.0 -DE/DX = 0.0 ! ! D49 D(9,12,13,8) 0.0 -DE/DX = 0.0 ! ! D50 D(9,12,13,16) 180.0 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) -180.0 -DE/DX = 0.0 ! ! D52 D(15,12,13,16) 0.0 -DE/DX = 0.0 ! ! D53 D(8,17,18,2) 0.0 -DE/DX = 0.0 ! ! D54 D(8,17,18,19) -180.0 -DE/DX = 0.0 ! ! D55 D(20,17,18,2) -180.0 -DE/DX = 0.0 ! ! D56 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 19 0.051 Angstoms. Leave Link 103 at Sun Mar 13 13:24:24 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372339 0.298940 0.000000 2 6 0 1.167570 0.928157 0.000000 3 6 0 0.001456 0.137669 0.000000 4 6 0 -0.014258 -1.238280 0.000000 5 6 0 1.256494 -1.875219 0.000000 6 6 0 2.396338 -1.123625 0.000000 7 1 0 3.299025 0.838710 0.000000 8 6 0 -1.145900 0.954117 0.000000 9 6 0 -1.298715 -1.846044 0.000000 10 1 0 1.318800 -2.946223 0.000000 11 1 0 3.348891 -1.615469 0.000000 12 6 0 -2.421390 -1.068665 0.000000 13 6 0 -2.364981 0.352537 0.000000 14 1 0 -1.385703 -2.915330 0.000000 15 1 0 -3.384654 -1.539146 0.000000 16 1 0 -3.278838 0.913704 0.000000 17 6 0 -0.644561 2.345718 0.000000 18 6 0 0.697648 2.330651 0.000000 19 1 0 1.336907 3.187197 0.000000 20 1 0 -1.264402 3.216404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359184 0.000000 3 C 2.376361 1.408792 0.000000 4 C 2.838818 2.467826 1.376039 0.000000 5 C 2.443784 2.804786 2.372096 1.421443 0.000000 6 C 1.422767 2.391585 2.706718 2.413321 1.365335 7 H 1.072426 2.133331 3.371263 3.910464 3.396666 8 C 3.578723 2.313616 1.408195 2.467229 3.711690 9 C 4.251775 3.711975 2.371827 1.420988 2.555375 10 H 3.411896 3.877331 3.353474 2.166590 1.072815 11 H 2.149097 3.350850 3.778732 3.384234 2.108458 12 C 4.984996 4.107059 2.706553 2.413101 3.765284 13 C 4.737623 3.579142 2.376171 2.838414 4.251820 14 H 4.945140 4.614282 3.353358 2.166416 2.839548 15 H 6.043305 5.177870 3.778552 3.383799 4.653300 16 H 5.684517 4.446432 3.370839 3.910053 5.324221 17 C 3.645680 2.300717 2.300613 3.639001 4.629290 18 C 2.632953 1.479127 2.300838 3.639242 4.242836 19 H 3.068248 2.265378 3.329122 4.627148 5.063055 20 H 4.662347 3.339246 3.328814 4.626777 5.681509 6 7 8 9 10 6 C 0.000000 7 H 2.160000 0.000000 8 C 4.106636 4.446423 0.000000 9 C 3.765011 5.324201 2.804328 0.000000 10 H 2.117299 4.271652 4.613827 2.839327 0.000000 11 H 1.072039 2.454685 5.177443 4.653322 2.427380 12 C 4.818042 6.030027 2.391343 1.365547 4.185003 13 C 4.984898 5.684833 1.359433 2.443497 4.944902 14 H 4.184978 6.003290 3.876871 1.072818 2.704679 15 H 5.795906 7.094065 3.350878 2.108395 4.909414 16 H 6.029787 6.578290 2.133321 3.396630 6.003108 17 C 4.613394 4.221723 1.479153 4.242498 5.644416 18 C 3.849360 2.998842 2.300764 4.629282 5.313308 19 H 4.439097 3.060277 3.339308 5.681551 6.133447 20 H 5.677752 5.145706 2.265388 5.062564 6.682134 11 12 13 14 15 11 H 0.000000 12 C 5.796131 0.000000 13 C 6.043292 1.422321 0.000000 14 H 4.909787 2.117267 3.411442 0.000000 15 H 6.733978 1.072021 2.148999 2.426868 0.000000 16 H 7.093906 2.159861 1.072401 4.271470 2.455131 17 C 5.624825 3.849043 2.632986 5.312995 4.753976 18 C 4.754046 4.613432 3.645906 5.644526 5.624991 19 H 5.207080 5.677778 4.662540 6.682323 6.680679 20 H 6.680529 4.438517 3.068063 6.132933 5.206796 16 17 18 19 20 16 H 0.000000 17 C 2.998347 0.000000 18 C 4.221396 1.342293 0.000000 19 H 5.145277 2.152743 1.068795 0.000000 20 H 3.059474 1.068783 2.152718 2.601473 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group C1[X(C12H8)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5308335 1.2392447 0.6848461 Leave Link 202 at Sun Mar 13 13:24:24 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.22289 -11.22285 -11.21977 -11.21940 -11.21886 Alpha occ. eigenvalues -- -11.21540 -11.21532 -11.21529 -11.21518 -11.21503 Alpha occ. eigenvalues -- -11.21394 -11.19337 -1.20500 -1.11651 -1.11574 Alpha occ. eigenvalues -- -1.01498 -0.99352 -0.98122 -0.86881 -0.84392 Alpha occ. eigenvalues -- -0.79408 -0.78146 -0.70794 -0.69652 -0.65925 Alpha occ. eigenvalues -- -0.63498 -0.61111 -0.58669 -0.58469 -0.55739 Alpha occ. eigenvalues -- -0.55427 -0.54953 -0.50634 -0.47580 -0.46757 Alpha occ. eigenvalues -- -0.45121 -0.44327 -0.31963 -0.30061 -0.30049 Alpha virt. eigenvalues -- 0.06214 0.14123 0.21657 0.21901 0.24449 Alpha virt. eigenvalues -- 0.26523 0.28434 0.29496 0.30365 0.32837 Alpha virt. eigenvalues -- 0.33157 0.33242 0.34517 0.41290 0.44728 Alpha virt. eigenvalues -- 0.44802 0.45026 0.49146 0.50645 0.52528 Alpha virt. eigenvalues -- 0.53333 0.58276 0.63919 0.66293 0.75275 Alpha virt. eigenvalues -- 0.75413 0.77351 0.80872 0.82507 0.85874 Alpha virt. eigenvalues -- 0.86270 0.87721 0.88666 0.90725 0.90934 Alpha virt. eigenvalues -- 0.91771 0.92422 0.93394 0.93822 0.94615 Alpha virt. eigenvalues -- 0.94842 0.95982 0.97728 0.98278 1.00900 Alpha virt. eigenvalues -- 1.02194 1.03615 1.05098 1.07825 1.12497 Alpha virt. eigenvalues -- 1.17341 1.18458 1.19088 1.20008 1.20080 Alpha virt. eigenvalues -- 1.20755 1.21481 1.25311 1.25375 1.29757 Alpha virt. eigenvalues -- 1.32710 1.34578 1.35758 1.36961 1.42736 Alpha virt. eigenvalues -- 1.45269 1.47880 1.48549 1.50457 1.53306 Alpha virt. eigenvalues -- 1.60600 1.61447 1.66574 1.70227 1.72283 Alpha virt. eigenvalues -- 1.73015 1.87501 1.90687 1.92230 1.92997 Alpha virt. eigenvalues -- 1.96763 2.07738 2.38369 2.43617 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22289 -11.22285 -11.21977 -11.21940 -11.21886 1 1 C 1S 0.98830 -0.06010 -0.00103 0.00708 0.00699 2 2S 0.05843 -0.00363 -0.00018 0.00047 0.00025 3 2PX -0.00063 -0.00004 0.00011 0.00005 0.00000 4 2PY -0.00040 0.00003 0.00037 -0.00041 -0.00026 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05767 0.00675 -0.00390 0.00295 0.00642 7 3PX 0.01341 -0.00235 0.00249 -0.00205 -0.00371 8 3PY 0.00679 0.00031 0.00016 -0.00008 -0.00175 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.07105 -0.00450 -0.00316 0.00387 0.00459 11 2S 0.00042 -0.00028 -0.00056 0.00006 0.00076 12 2PX -0.00156 0.00018 0.00003 0.00005 0.00008 13 2PY 0.00095 -0.00014 0.00038 -0.00011 -0.00003 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.02416 -0.00194 0.00171 0.00009 -0.00491 16 3PX 0.00792 -0.00416 0.00212 -0.00232 -0.00136 17 3PY -0.01251 0.00301 -0.00264 0.00092 0.00496 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00077 0.00068 0.01144 0.00052 0.01407 20 2S -0.00006 -0.00005 -0.00154 -0.00007 -0.00195 21 2PX -0.00034 0.00038 0.00001 0.00038 0.00000 22 2PY 0.00007 0.00005 0.00136 0.00005 0.00098 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00616 -0.00547 0.00703 0.00063 0.02664 25 3PX -0.00429 0.00479 -0.00001 -0.00072 -0.00014 26 3PY -0.00296 -0.00272 -0.00341 -0.00029 -0.01308 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00476 -0.00426 0.64979 0.02895 0.75079 29 2S -0.00051 -0.00046 0.03548 0.00170 0.04802 30 2PX -0.00026 0.00029 -0.00004 0.00184 -0.00003 31 2PY -0.00011 -0.00010 0.00073 0.00000 -0.00007 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00208 0.00185 -0.01556 -0.00153 -0.06868 34 3PX 0.00588 -0.00666 0.00035 -0.01539 0.00019 35 3PY -0.00085 -0.00062 -0.00221 -0.00001 -0.00778 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00367 -0.00141 0.54453 -0.69058 -0.44329 38 2S 0.00036 -0.00029 0.03020 -0.04072 -0.02820 39 2PX -0.00043 -0.00009 0.00070 0.00024 0.00079 40 2PY -0.00032 0.00002 0.00001 -0.00040 -0.00085 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00938 0.00466 -0.01981 0.03823 0.03554 43 3PX 0.00135 -0.00029 -0.00364 -0.00147 -0.00373 44 3PY -0.00485 0.00248 -0.00393 0.00828 0.01092 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.04162 -0.00234 0.06471 -0.09197 -0.06733 47 2S -0.00081 0.00016 0.00158 -0.00317 -0.00211 48 2PX 0.00021 0.00000 0.00089 -0.00081 -0.00038 49 2PY -0.00107 0.00010 0.00046 -0.00045 -0.00015 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.02065 -0.00292 0.00885 -0.00999 -0.01204 52 3PX -0.00719 0.00177 -0.00645 0.00670 0.00776 53 3PY 0.00971 -0.00056 -0.00078 0.00094 -0.00112 54 3PZ 0.00000 0.00000 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105 101 16 H 1S 0.22233 102 2S 0.08280 0.07953 103 17 C 1S 0.00000 0.00000 2.05174 104 2S 0.00000 0.00005 -0.00317 0.23878 105 2PX 0.00000 -0.00004 0.00000 0.00000 0.37980 106 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 0.00021 -0.04496 0.18178 0.00000 109 3PX 0.00001 0.00054 0.00000 0.00000 0.09447 110 3PY 0.00000 -0.00032 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 -0.00060 -0.00268 113 2S 0.00000 0.00000 -0.00060 0.00993 0.03512 114 2PX 0.00000 0.00000 -0.00268 0.03510 0.09060 115 2PY 0.00000 0.00000 0.00000 0.00001 0.00009 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00001 0.00148 0.01685 0.03335 118 3PX 0.00000 0.00005 0.00008 0.02262 0.02289 119 3PY 0.00000 0.00001 -0.00001 -0.00011 0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00040 122 2S 0.00000 0.00000 0.00020 -0.00204 -0.00447 123 20 H 1S 0.00000 0.00007 -0.00220 0.02896 0.03049 124 2S 0.00007 0.00057 -0.00080 0.01249 0.01339 106 107 108 109 110 106 2PY 0.35327 107 2PZ 0.00000 0.26591 108 3S 0.00000 0.00000 0.25331 109 3PX 0.00000 0.00000 0.00000 0.08729 110 3PY 0.10838 0.00000 0.00000 0.00000 0.12021 111 3PZ 0.00000 0.14053 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00148 0.00006 0.00001 113 2S 0.00000 0.00000 0.01685 0.02239 0.00012 114 2PX -0.00006 0.00000 0.03309 0.02274 -0.00002 115 2PY 0.00241 0.00000 0.00014 0.00020 -0.00649 116 2PZ 0.00000 0.02354 0.00000 0.00000 0.00000 117 3S -0.00013 0.00000 0.01645 0.01927 -0.00006 118 3PX -0.00019 0.00000 0.01915 0.00426 -0.00019 119 3PY -0.00631 0.00000 0.00006 0.00019 -0.02524 120 3PZ 0.00000 0.05042 0.00000 0.00000 0.00000 121 19 H 1S -0.00006 0.00000 -0.00026 -0.00033 -0.00262 122 2S -0.00037 0.00000 -0.00163 -0.00326 -0.00331 123 20 H 1S 0.05886 0.00000 0.04171 0.03054 0.05918 124 2S 0.02631 0.00000 0.01827 0.02004 0.03946 111 112 113 114 115 111 3PZ 0.23369 112 18 C 1S 0.00000 2.05173 113 2S 0.00000 -0.00317 0.23877 114 2PX 0.00000 0.00000 0.00000 0.38032 115 2PY 0.00000 0.00000 0.00000 0.00000 0.35273 116 2PZ 0.05042 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.04496 0.18177 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.09561 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.10724 120 3PZ 0.11709 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00220 0.02896 0.03240 0.05694 122 2S 0.00000 -0.00080 0.01249 0.01424 0.02546 123 20 H 1S 0.00000 0.00000 -0.00014 -0.00039 -0.00007 124 2S 0.00000 0.00020 -0.00204 -0.00441 -0.00043 116 117 118 119 120 116 2PZ 0.26595 117 3S 0.00000 0.25332 118 3PX 0.00000 0.00000 0.08937 119 3PY 0.00000 0.00000 0.00000 0.11813 120 3PZ 0.14055 0.00000 0.00000 0.00000 0.23373 121 19 H 1S 0.00000 0.04170 0.03247 0.05726 0.00000 122 2S 0.00000 0.01827 0.02132 0.03818 0.00000 123 20 H 1S 0.00000 -0.00026 -0.00019 -0.00276 0.00000 124 2S 0.00000 -0.00163 -0.00306 -0.00351 0.00000 121 122 123 124 121 19 H 1S 0.22036 122 2S 0.08129 0.07627 123 20 H 1S 0.00000 -0.00012 0.22037 124 2S -0.00012 0.00029 0.08129 0.07627 Gross orbital populations: 1 1 1 C 1S 1.99664 2 2S 0.60051 3 2PX 0.70485 4 2PY 0.69373 5 2PZ 0.46689 6 3S 0.57214 7 3PX 0.35968 8 3PY 0.27284 9 3PZ 0.50693 10 2 C 1S 1.99671 11 2S 0.60390 12 2PX 0.72752 13 2PY 0.67213 14 2PZ 0.49050 15 3S 0.50352 16 3PX 0.22067 17 3PY 0.32843 18 3PZ 0.50293 19 3 C 1S 1.99691 20 2S 0.60543 21 2PX 0.69702 22 2PY 0.72439 23 2PZ 0.51448 24 3S 0.51279 25 3PX 0.32766 26 3PY 0.29047 27 3PZ 0.51725 28 4 C 1S 1.99669 29 2S 0.60436 30 2PX 0.70072 31 2PY 0.71278 32 2PZ 0.48891 33 3S 0.48235 34 3PX 0.32992 35 3PY 0.20139 36 3PZ 0.49866 37 5 C 1S 1.99658 38 2S 0.60019 39 2PX 0.70570 40 2PY 0.68657 41 2PZ 0.47407 42 3S 0.55325 43 3PX 0.19068 44 3PY 0.41993 45 3PZ 0.51524 46 6 C 1S 1.99654 47 2S 0.59510 48 2PX 0.69712 49 2PY 0.68947 50 2PZ 0.48513 51 3S 0.59258 52 3PX 0.35812 53 3PY 0.24593 54 3PZ 0.53530 55 7 H 1S 0.54319 56 2S 0.25641 57 8 C 1S 1.99671 58 2S 0.60391 59 2PX 0.72814 60 2PY 0.67165 61 2PZ 0.49052 62 3S 0.50361 63 3PX 0.22332 64 3PY 0.32591 65 3PZ 0.50294 66 9 C 1S 1.99658 67 2S 0.60021 68 2PX 0.70521 69 2PY 0.68716 70 2PZ 0.47408 71 3S 0.55329 72 3PX 0.19085 73 3PY 0.41983 74 3PZ 0.51526 75 10 H 1S 0.54326 76 2S 0.25924 77 11 H 1S 0.54517 78 2S 0.26613 79 12 C 1S 1.99654 80 2S 0.59512 81 2PX 0.69642 82 2PY 0.69029 83 2PZ 0.48513 84 3S 0.59252 85 3PX 0.36218 86 3PY 0.24183 87 3PZ 0.53530 88 13 C 1S 1.99664 89 2S 0.60053 90 2PX 0.70538 91 2PY 0.69328 92 2PZ 0.46692 93 3S 0.57191 94 3PX 0.35498 95 3PY 0.27733 96 3PZ 0.50696 97 14 H 1S 0.54326 98 2S 0.25924 99 15 H 1S 0.54518 100 2S 0.26612 101 16 H 1S 0.54320 102 2S 0.25640 103 17 C 1S 1.99658 104 2S 0.59674 105 2PX 0.70843 106 2PY 0.66127 107 2PZ 0.48701 108 3S 0.56476 109 3PX 0.26309 110 3PY 0.32525 111 3PZ 0.52623 112 18 C 1S 1.99658 113 2S 0.59673 114 2PX 0.70923 115 2PY 0.66044 116 2PZ 0.48707 117 3S 0.56468 118 3PX 0.26721 119 3PY 0.32104 120 3PZ 0.52628 121 19 H 1S 0.54057 122 2S 0.25738 123 20 H 1S 0.54058 124 2S 0.25738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942463 0.549591 -0.058603 -0.024349 -0.060687 0.472062 2 C 0.549591 4.962023 0.440317 -0.018741 -0.023651 -0.071052 3 C -0.058603 0.440317 5.238374 0.489532 -0.049809 -0.023048 4 C -0.024349 -0.018741 0.489532 4.917739 0.441749 -0.067899 5 C -0.060687 -0.023651 -0.049809 0.441749 4.914028 0.572069 6 C 0.472062 -0.071052 -0.023048 -0.067899 0.572069 4.974555 7 H 0.376599 -0.023654 0.002909 0.000182 0.001925 -0.025740 8 C 0.003781 -0.049487 0.440538 -0.018830 0.002860 0.000801 9 C 0.000095 0.002856 -0.049803 0.442091 -0.012552 0.001087 10 H 0.002301 0.000150 0.002555 -0.032068 0.381197 -0.024371 11 H -0.029227 0.002808 0.000171 0.002815 -0.027745 0.385779 12 C 0.000009 0.000801 -0.023102 -0.067885 0.001088 -0.000087 13 C -0.000154 0.003767 -0.058578 -0.024369 0.000096 0.000009 14 H 0.000004 -0.000107 0.002557 -0.032034 0.001419 0.000045 15 H 0.000000 -0.000005 0.000170 0.002817 -0.000071 0.000001 16 H 0.000002 -0.000175 0.002909 0.000181 0.000003 0.000000 17 C 0.001185 -0.098432 -0.087491 0.002514 -0.000299 -0.000136 18 C -0.001590 0.392186 -0.087567 0.002509 0.000591 0.001213 19 H 0.000805 -0.025268 0.002186 -0.000084 -0.000004 0.000023 20 H -0.000064 0.002374 0.002185 -0.000084 0.000002 0.000001 7 8 9 10 11 12 1 C 0.376599 0.003781 0.000095 0.002301 -0.029227 0.000009 2 C -0.023654 -0.049487 0.002856 0.000150 0.002808 0.000801 3 C 0.002909 0.440538 -0.049803 0.002555 0.000171 -0.023102 4 C 0.000182 -0.018830 0.442091 -0.032068 0.002815 -0.067885 5 C 0.001925 0.002860 -0.012552 0.381197 -0.027745 0.001088 6 C -0.025740 0.000801 0.001087 -0.024371 0.385779 -0.000087 7 H 0.467460 -0.000175 0.000003 -0.000089 -0.000956 0.000000 8 C -0.000175 4.962637 -0.023727 -0.000107 -0.000005 -0.071009 9 C 0.000003 -0.023727 4.914375 0.001421 -0.000071 0.571762 10 H -0.000089 -0.000107 0.001421 0.471115 -0.001505 0.000045 11 H -0.000956 -0.000005 -0.000071 -0.001505 0.479297 0.000001 12 C 0.000000 -0.071009 0.571762 0.000045 0.000001 4.974555 13 C 0.000002 0.549303 -0.060700 0.000004 0.000000 0.472378 14 H 0.000000 0.000150 0.381192 0.001845 -0.000001 -0.024385 15 H 0.000000 0.002809 -0.027768 -0.000001 0.000000 0.385783 16 H 0.000000 -0.023690 0.001928 0.000000 0.000000 -0.025719 17 C 0.000053 0.392225 0.000592 0.000002 0.000002 0.001213 18 C 0.000379 -0.098454 -0.000299 0.000002 -0.000063 -0.000136 19 H 0.000705 0.002373 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.025270 -0.000004 0.000000 0.000000 0.000023 13 14 15 16 17 18 1 C -0.000154 0.000004 0.000000 0.000002 0.001185 -0.001590 2 C 0.003767 -0.000107 -0.000005 -0.000175 -0.098432 0.392186 3 C -0.058578 0.002557 0.000170 0.002909 -0.087491 -0.087567 4 C -0.024369 -0.032034 0.002817 0.000181 0.002514 0.002509 5 C 0.000096 0.001419 -0.000071 0.000003 -0.000299 0.000591 6 C 0.000009 0.000045 0.000001 0.000000 -0.000136 0.001213 7 H 0.000002 0.000000 0.000000 0.000000 0.000053 0.000379 8 C 0.549303 0.000150 0.002809 -0.023690 0.392225 -0.098454 9 C -0.060700 0.381192 -0.027768 0.001928 0.000592 -0.000299 10 H 0.000004 0.001845 -0.000001 0.000000 0.000002 0.000002 11 H 0.000000 -0.000001 0.000000 0.000000 0.000002 -0.000063 12 C 0.472378 -0.024385 0.385783 -0.025719 0.001213 -0.000136 13 C 4.942088 0.002302 -0.029196 0.376617 -0.001576 0.001185 14 H 0.002302 0.471096 -0.001506 -0.000089 0.000002 0.000002 15 H -0.029196 -0.001506 0.479279 -0.000958 -0.000063 0.000002 16 H 0.376617 -0.000089 -0.000958 0.467454 0.000378 0.000053 17 C -0.001576 0.000002 -0.000063 0.000378 4.938044 0.623126 18 C 0.001185 0.000002 0.000002 0.000053 0.623126 4.938115 19 H -0.000064 0.000000 0.000000 -0.000001 -0.018691 0.376702 20 H 0.000805 0.000000 0.000001 0.000706 0.376704 -0.018693 19 20 1 C 0.000805 -0.000064 2 C -0.025268 0.002374 3 C 0.002186 0.002185 4 C -0.000084 -0.000084 5 C -0.000004 0.000002 6 C 0.000023 0.000001 7 H 0.000705 -0.000001 8 C 0.002373 -0.025270 9 C 0.000002 -0.000004 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000023 13 C -0.000064 0.000805 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H -0.000001 0.000706 17 C -0.018691 0.376704 18 C 0.376702 -0.018693 19 H 0.459208 0.000053 20 H 0.000053 0.459217 Mulliken atomic charges: 1 1 C -0.174222 2 C -0.046303 3 C -0.186402 4 C -0.015785 5 C -0.142207 6 C -0.195312 7 H 0.200398 8 C -0.046725 9 C -0.142481 10 H 0.197504 11 H 0.188699 12 C -0.195336 13 C -0.173919 14 H 0.197506 15 H 0.188705 16 H 0.200401 17 C -0.129353 18 C -0.129264 19 H 0.202053 20 H 0.202044 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026175 2 C -0.046303 3 C -0.186402 4 C -0.015785 5 C 0.055297 6 C -0.006613 7 H 0.000000 8 C -0.046725 9 C 0.055025 10 H 0.000000 11 H 0.000000 12 C -0.006631 13 C 0.026482 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.072691 18 C 0.072789 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1631.9434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -0.2148 Z= 0.0000 Tot= 0.2148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0080 YY= -60.4185 ZZ= -75.6282 XY= -0.0157 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0102 YY= 4.5997 ZZ= -10.6100 XY= -0.0157 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0650 YYY= -3.5400 ZZZ= 0.0000 XYY= -0.0800 XXY= 1.4073 XXZ= 0.0000 XZZ= -0.0056 YZZ= -0.5102 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.5513 YYYY= -888.8768 ZZZZ= -79.6042 XXXY= 0.9566 XXXZ= 0.0000 YYYX= 1.0315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -326.5188 XXZZ= -237.4830 YYZZ= -199.0435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4329 N-N= 6.155964680897D+02 E-N=-2.299651934043D+03 KE= 4.590443131361D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.222886 15.987921 2 O -11.222848 15.988005 3 O -11.219766 15.988038 4 O -11.219400 15.986877 5 O -11.218861 15.987084 6 O -11.215402 15.987670 7 O -11.215320 15.988258 8 O -11.215289 15.988152 9 O -11.215183 15.988249 10 O -11.215030 15.985384 11 O -11.213937 15.991044 12 O -11.193369 15.984639 13 O -1.205004 1.466510 14 O -1.116514 1.506094 15 O -1.115736 1.508058 16 O -1.014983 1.619653 17 O -0.993522 1.635651 18 O -0.981220 1.658026 19 O -0.868810 1.537499 20 O -0.843921 1.479395 21 O -0.794082 1.426704 22 O -0.781456 1.322474 23 O -0.707940 1.316614 24 O -0.696524 1.226648 25 O -0.659251 1.269558 26 O -0.634976 1.202187 27 O -0.611106 1.360054 28 O -0.586685 1.380735 29 O -0.584692 1.495397 30 O -0.557387 1.295585 31 O -0.554268 0.852412 32 O -0.549526 1.423353 33 O -0.506344 1.428356 34 O -0.475797 1.522282 35 O -0.467572 1.534133 36 O -0.451212 0.941542 37 O -0.443266 0.950522 38 O -0.319629 1.080384 39 O -0.300607 1.132947 40 O -0.300494 1.098063 41 V 0.062143 1.177033 42 V 0.141234 1.259948 43 V 0.216568 1.326583 44 V 0.219005 1.296278 45 V 0.244491 0.821810 46 V 0.265227 0.847567 47 V 0.284338 0.836731 48 V 0.294958 0.915757 49 V 0.303651 0.938140 50 V 0.328370 0.994015 51 V 0.331568 1.432496 52 V 0.332419 0.964666 53 V 0.345174 0.996170 54 V 0.412897 1.792343 55 V 0.447282 1.336459 56 V 0.448020 1.695341 57 V 0.450259 1.560324 58 V 0.491463 1.763241 59 V 0.506449 1.762941 60 V 0.525283 1.641488 61 V 0.533328 1.598270 62 V 0.582763 1.745913 63 V 0.639190 1.819456 64 V 0.662933 2.226068 65 V 0.752751 3.043142 66 V 0.754132 2.262895 67 V 0.773513 2.080276 68 V 0.808717 2.417959 69 V 0.825070 2.271805 70 V 0.858740 2.515111 71 V 0.862702 2.323526 72 V 0.877210 2.336185 73 V 0.886660 2.410429 74 V 0.907249 2.137964 75 V 0.909343 2.385187 76 V 0.917706 2.403808 77 V 0.924217 2.447449 78 V 0.933936 2.481752 79 V 0.938215 2.480785 80 V 0.946152 2.349723 81 V 0.948418 2.671037 82 V 0.959823 2.401898 83 V 0.977281 2.433948 84 V 0.982783 2.530225 85 V 1.008997 2.595515 86 V 1.021940 2.593661 87 V 1.036154 2.273981 88 V 1.050979 2.622523 89 V 1.078248 2.601290 90 V 1.124966 2.640658 91 V 1.173414 3.162615 92 V 1.184583 3.327404 93 V 1.190877 3.183222 94 V 1.200079 3.330023 95 V 1.200798 2.658954 96 V 1.207546 3.396951 97 V 1.214806 3.311455 98 V 1.253112 3.007283 99 V 1.253751 3.165284 100 V 1.297569 3.014218 101 V 1.327097 2.862051 102 V 1.345776 3.284356 103 V 1.357578 2.853925 104 V 1.369606 3.151982 105 V 1.427355 2.955712 106 V 1.452693 2.892361 107 V 1.478797 2.571631 108 V 1.485494 2.738886 109 V 1.504569 2.496302 110 V 1.533063 2.838489 111 V 1.605996 2.973165 112 V 1.614475 2.898994 113 V 1.665735 2.864870 114 V 1.702268 2.721237 115 V 1.722827 2.895583 116 V 1.730146 2.981338 117 V 1.875008 3.107081 118 V 1.906871 3.207888 119 V 1.922299 3.111551 120 V 1.929968 3.100745 121 V 1.967633 3.224776 122 V 2.077375 3.124698 123 V 2.383687 3.506183 124 V 2.436175 3.317652 Total kinetic energy from orbitals= 4.590443131361D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 13 13:24:24 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-28-15-1\FOpt\RHF\4-31G\C12H8\SLI1\13-Mar-2011\0\\#p HF/4- 31g opt pop=full nosymm\\HF opt for RAS(12,4+4+12)[2,2]\\0,1\C,2.37233 8905,0.2989402354,0.0000000131\C,1.1675702163,0.9281573885,0.000000001 9\C,0.0014560323,0.1376692417,-0.000000001\C,-0.0142577881,-1.23827978 26,-0.0000000019\C,1.2564937686,-1.8752190806,0.0000000113\C,2.3963379 479,-1.1236246164,-0.0000000019\H,3.2990247695,0.8387098375,-0.0000000 005\C,-1.1458997764,0.9541172913,-0.0000000008\C,-1.2987150563,-1.8460 438804,-0.0000000134\H,1.3187999154,-2.9462233906,0.0000000087\H,3.348 890682,-1.6154690796,0.0000000044\C,-2.4213904291,-1.0686647617,0.0000 000029\C,-2.3649806305,0.3525367146,-0.0000000186\H,-1.3857028072,-2.9 15329738,-0.0000000066\H,-3.3846543881,-1.5391459645,0.0000000043\H,-3 .2788379692,0.9137036498,-0.0000000116\C,-0.6445608916,2.345718397,0.0 000000353\C,0.6976478448,2.3306514436,-0.0000000294\H,1.3369073862,3.1 871972813,-0.000000041\H,-1.2644019115,3.2164040136,0.0000000449\\Vers ion=EM64L-GDVRevH.01\HF=-458.4171588\RMSD=5.433e-09\RMSF=1.193e-04\Dip ole=-0.0008259,-0.0845186,0.\Quadrupole=4.4684536,3.4197855,-7.8882391 ,-0.011652,0.,0.\PG=C01 [X(C12H8)]\\@ The archive entry for this job was punched. GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 46.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sun Mar 13 13:24:24 2011. Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5308999.cx1/Gau-5371.inp -scrdir=/tmp/pbs.5308999.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 5373. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 13-Mar-2011 ****************************************** %subst l510 /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras %nosave %chk=RAS12_24212_test_ori %mem=400MW ---------------------------------------------------------------------- #p cas(12,20,rasscf(2,4,2,12))/4-31g guess=(read,alter) geom=check nos ymm ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=12,18=20,96=2120204/1,5; 5/5=2,38=6,96=2120204/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sun Mar 13 13:24:24 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------------------------------------------- RASSCF(12,4+4+12)[2,2]/4-31G orbital switch according to HF opt calcul ation ---------------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: RAS12_24212_test_ori.chk Charge = 0 Multiplicity = 1 C,0,2.372338905,0.2989402354,0.0000000131 C,0,1.1675702163,0.9281573885,0.0000000019 C,0,0.0014560323,0.1376692417,-0.000000001 C,0,-0.0142577881,-1.2382797826,-0.0000000019 C,0,1.2564937686,-1.8752190806,0.0000000113 C,0,2.3963379479,-1.1236246164,-0.0000000019 H,0,3.2990247695,0.8387098375,-0.0000000005 C,0,-1.1458997764,0.9541172913,-0.0000000008 C,0,-1.2987150563,-1.8460438804,-0.0000000134 H,0,1.3187999154,-2.9462233906,0.0000000087 H,0,3.348890682,-1.6154690796,0.0000000044 C,0,-2.4213904291,-1.0686647617,0.0000000029 C,0,-2.3649806305,0.3525367146,-0.0000000186 H,0,-1.3857028072,-2.915329738,-0.0000000066 H,0,-3.3846543881,-1.5391459645,0.0000000043 H,0,-3.2788379692,0.9137036498,-0.0000000116 C,0,-0.6445608916,2.345718397,0.0000000353 C,0,0.6976478448,2.3306514436,-0.0000000294 H,0,1.3369073862,3.1871972813,-0.000000041 H,0,-1.2644019115,3.2164040136,0.0000000449 Recover connectivity data from disk. 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= 12 12 12 12 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 1 0 0 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 0 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 Leave Link 101 at Sun Mar 13 13:24:24 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372339 0.298940 0.000000 2 6 0 1.167570 0.928157 0.000000 3 6 0 0.001456 0.137669 0.000000 4 6 0 -0.014258 -1.238280 0.000000 5 6 0 1.256494 -1.875219 0.000000 6 6 0 2.396338 -1.123625 0.000000 7 1 0 3.299025 0.838710 0.000000 8 6 0 -1.145900 0.954117 0.000000 9 6 0 -1.298715 -1.846044 0.000000 10 1 0 1.318800 -2.946223 0.000000 11 1 0 3.348891 -1.615469 0.000000 12 6 0 -2.421390 -1.068665 0.000000 13 6 0 -2.364981 0.352537 0.000000 14 1 0 -1.385703 -2.915330 0.000000 15 1 0 -3.384654 -1.539146 0.000000 16 1 0 -3.278838 0.913704 0.000000 17 6 0 -0.644561 2.345718 0.000000 18 6 0 0.697648 2.330651 0.000000 19 1 0 1.336907 3.187197 0.000000 20 1 0 -1.264402 3.216404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359184 0.000000 3 C 2.376361 1.408792 0.000000 4 C 2.838818 2.467826 1.376039 0.000000 5 C 2.443784 2.804786 2.372096 1.421443 0.000000 6 C 1.422767 2.391585 2.706718 2.413321 1.365335 7 H 1.072426 2.133331 3.371263 3.910464 3.396666 8 C 3.578723 2.313616 1.408195 2.467229 3.711690 9 C 4.251775 3.711975 2.371827 1.420988 2.555375 10 H 3.411896 3.877331 3.353474 2.166590 1.072815 11 H 2.149097 3.350850 3.778732 3.384234 2.108458 12 C 4.984996 4.107059 2.706553 2.413101 3.765284 13 C 4.737623 3.579142 2.376171 2.838414 4.251820 14 H 4.945140 4.614282 3.353358 2.166416 2.839548 15 H 6.043305 5.177870 3.778552 3.383799 4.653300 16 H 5.684517 4.446432 3.370839 3.910053 5.324221 17 C 3.645680 2.300717 2.300613 3.639001 4.629290 18 C 2.632953 1.479127 2.300838 3.639242 4.242836 19 H 3.068248 2.265378 3.329122 4.627148 5.063055 20 H 4.662347 3.339246 3.328814 4.626777 5.681509 6 7 8 9 10 6 C 0.000000 7 H 2.160000 0.000000 8 C 4.106636 4.446423 0.000000 9 C 3.765011 5.324201 2.804328 0.000000 10 H 2.117299 4.271652 4.613827 2.839327 0.000000 11 H 1.072039 2.454685 5.177443 4.653322 2.427380 12 C 4.818042 6.030027 2.391343 1.365547 4.185003 13 C 4.984898 5.684833 1.359433 2.443497 4.944902 14 H 4.184978 6.003290 3.876871 1.072818 2.704679 15 H 5.795906 7.094065 3.350878 2.108395 4.909414 16 H 6.029787 6.578290 2.133321 3.396630 6.003108 17 C 4.613394 4.221723 1.479153 4.242498 5.644416 18 C 3.849360 2.998842 2.300764 4.629282 5.313308 19 H 4.439097 3.060277 3.339308 5.681551 6.133447 20 H 5.677752 5.145706 2.265388 5.062564 6.682134 11 12 13 14 15 11 H 0.000000 12 C 5.796131 0.000000 13 C 6.043292 1.422321 0.000000 14 H 4.909787 2.117267 3.411442 0.000000 15 H 6.733978 1.072021 2.148999 2.426868 0.000000 16 H 7.093906 2.159861 1.072401 4.271470 2.455131 17 C 5.624825 3.849043 2.632986 5.312995 4.753976 18 C 4.754046 4.613432 3.645906 5.644526 5.624991 19 H 5.207080 5.677778 4.662540 6.682323 6.680679 20 H 6.680529 4.438517 3.068063 6.132933 5.206796 16 17 18 19 20 16 H 0.000000 17 C 2.998347 0.000000 18 C 4.221396 1.342293 0.000000 19 H 5.145277 2.152743 1.068795 0.000000 20 H 3.059474 1.068783 2.152718 2.601473 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group C1[X(C12H8)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5308335 1.2392447 0.6848461 Leave Link 202 at Sun Mar 13 13:24:24 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 615.5964680897 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Mar 13 13:24:24 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 5.697D-04 NBasis= 124 RedAO= F NBF= 124 NBsUse= 124 1.00D-04 NBFU= 124 Leave Link 302 at Sun Mar 13 13:24:24 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 13 13:24:25 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: RAS12_24212_test_ori.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Pairs of Alpha orbitals switched: 31 35 45 51 46 56 Leave Link 401 at Sun Mar 13 13:24:25 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) In MySME. ITyp,IWrit 1 0 Total number of active electrons 12 Total number of active orbitals 20 Number of Alpha electrons 6 Number of Beta electrons 6 MRas1 MRas2 MRas3 MxHole MxElec MRas1m MRas3m 4 4 12 2 2 4 4 Number of Alpha strings 4150 Number of Beta strings 4150 Number of Configurations 119473 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 30. Leave Link 405 at Sun Mar 13 13:24:25 2011, MaxMem= 419430400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras/l510.exe) Enter MCSCF program. ********************************************** Using the algorithm developed by Mike Klene! ********************************************** NO. OF ORBITALS =124 NO. OF CORE-ORBITALS = 34 NO. OF VALENCE-ORBITALS = 20 NO. OF VIRTUAL-ORBITALS = 70 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 55506213 Integrals KEPT IN MEMORY IBUJAK length= 3270500 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 DiagDN has N= 500 LTot= 1530 but NE2= 249 cannot use DSYEVD. Store on disk first 2 roots ( 1) Eigenvalue -458.476504332 ( 1) 0.9553668 ( 3)-0.0921798 ( 3816)-0.0795258 ( 1930)-0.0765812 ( 1884) 0.0732049 ( 10)-0.0683952 ( 95)-0.0683297 ( 2039)-0.0615276 ( 414)-0.0510019 ( 2026) 0.0491342 ( 4019)-0.0490940 ( 310)-0.0460170 ( 3802)-0.0447189 ( 5090) 0.0442460 ( 3942) 0.0412666 ( 103)-0.0408696 ( 4011) 0.0402405 ( 25)-0.0395507 ( 2075) 0.0387190 ( 1885) 0.0377344 ( 19495)-0.0371360 ( 3804)-0.0363106 ( 6)-0.0352632 ( 1898) 0.0332867 ( 24098)-0.0296457 ( 19492)-0.0295872 ( 166)-0.0292690 ( 1991) 0.0292607 ( 109) 0.0287837 ( 3807)-0.0282820 ( 401) 0.0260496 ( 4520)-0.0258632 ( 29) 0.0247817 ( 102)-0.0241576 ( 15)-0.0237940 ( 38)-0.0220176 ( 3946)-0.0219784 ( 4808)-0.0218578 ( 4376)-0.0202139 ( 32)-0.0195363 ( 1966)-0.0195242 ( 4658) 0.0192570 ( 1925) 0.0190843 ( 5667) 0.0190369 ( 19874)-0.0190067 ( 65714)-0.0188878 ( 4084) 0.0178976 ( 4089) 0.0178802 ( 88958) 0.0176017 ( 2219) 0.0170249 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -458.476504332224500 Root 2 : -458.296612459207600 DEMax= 0.00D+00 State 1 2nd order lowering -0.127361205427E-03 norm 5.32D-04 State 2 2nd order lowering -0.133228677271E-03 norm 5.44D-04 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.042197157510472 Eigenvalues at current iteration: Root 1 : -458.534085225386200 Change is -0.057580893161685 DEMax= 5.76D-02 State 1 2nd order lowering -0.994433072847E-05 norm 1.49D-04 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.008833789214010 Eigenvalues at current iteration: Root 1 : -458.537630084807000 Change is -0.003544859420799 DEMax= 3.54D-03 State 1 2nd order lowering -0.195728699082E-05 norm 6.60D-05 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.005399759462461 Eigenvalues at current iteration: Root 1 : -458.538386659011600 Change is -0.000756574204559 DEMax= 7.57D-04 State 1 2nd order lowering -0.539174615556E-06 norm 3.46D-05 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.003621991022130 Eigenvalues at current iteration: Root 1 : -458.538584271358700 Change is -0.000197612347165 DEMax= 1.98D-04 State 1 2nd order lowering -0.181191338035E-06 norm 2.01D-05 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.002175699821798 Eigenvalues at current iteration: Root 1 : -458.538647761205100 Change is -0.000063489846355 DEMax= 6.35D-05 State 1 2nd order lowering -0.661453482950E-07 norm 1.21D-05 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.001608497190366 Eigenvalues at current iteration: Root 1 : -458.538669202210200 Change is -0.000021441005117 DEMax= 2.14D-05 State 1 2nd order lowering -0.237997077013E-07 norm 7.27D-06 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.001247953534621 Eigenvalues at current iteration: Root 1 : -458.538676972197100 Change is -0.000007769986894 DEMax= 7.77D-06 State 1 2nd order lowering -0.901550816185E-08 norm 4.48D-06 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.000974899408462 Eigenvalues at current iteration: Root 1 : -458.538680014328700 Change is -0.000003042131652 DEMax= 3.04D-06 State 1 2nd order lowering -0.367625022494E-08 norm 2.86D-06 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000782722579725 Eigenvalues at current iteration: Root 1 : -458.538681347310200 Change is -0.000001332981469 DEMax= 1.33D-06 State 1 2nd order lowering -0.149320078852E-08 norm 1.82D-06 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000567989294020 Eigenvalues at current iteration: Root 1 : -458.538681917149600 Change is -0.000000569839358 DEMax= 5.70D-07 State 1 2nd order lowering -0.627570811863E-09 norm 1.18D-06 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000359198322050 Eigenvalues at current iteration: Root 1 : -458.538682149501900 Change is -0.000000232352306 DEMax= 2.32D-07 State 1 2nd order lowering -0.250090527819E-09 norm 7.45D-07 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000196661291726 Eigenvalues at current iteration: Root 1 : -458.538682236784800 Change is -0.000000087282899 DEMax= 8.73D-08 State 1 2nd order lowering -0.105748145828E-09 norm 4.85D-07 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000101428742313 Eigenvalues at current iteration: Root 1 : -458.538682270200600 Change is -0.000000033415802 DEMax= 3.34D-08 State 1 2nd order lowering -0.433678800998E-10 norm 3.10D-07 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000050536909301 Eigenvalues at current iteration: Root 1 : -458.538682283552500 Change is -0.000000013351951 DEMax= 1.34D-08 State 1 2nd order lowering -0.137722687900E-10 norm 1.75D-07 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000023424506322 Eigenvalues at current iteration: Root 1 : -458.538682288146100 Change is -0.000000004593574 DEMax= 4.59D-09 State 1 2nd order lowering -0.434809154700E-11 norm 9.83D-08 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000012318208122 Eigenvalues at current iteration: Root 1 : -458.538682289669800 Change is -0.000000001523688 DEMax= 1.52D-09 State 1 2nd order lowering -0.155763291633E-11 norm 5.88D-08 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000007542392718 Eigenvalues at current iteration: Root 1 : -458.538682290221200 Change is -0.000000000551438 DEMax= 5.51D-10 State 1 2nd order lowering -0.575565535382E-12 norm 3.58D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5386822902 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV -0.000009 CU -0.000036 UV -0.015416 TOTAL -458.554144 WARNING! : large rotation I J = 39 38 Step scaled by 0.9442023807703169 ITN= 1 MaxIt= 64 E= -458.5386822902 DE=-4.59D+02 Acc= 1.00D-08 Lan= 20 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.538682290 ( 1) 0.9131511 ( 3)-0.1030416 ( 1884) 0.0899224 ( 3816)-0.0860299 ( 1930)-0.0847823 ( 95)-0.0785345 ( 10)-0.0744387 ( 2039)-0.0659962 ( 25)-0.0536835 ( 4019)-0.0510399 ( 2026) 0.0506038 ( 414)-0.0490958 ( 3942) 0.0487143 ( 2076) 0.0484044 ( 103)-0.0475428 ( 5090) 0.0474494 ( 310)-0.0433903 ( 2075) 0.0417837 ( 19545) 0.0409729 ( 1885) 0.0408043 ( 19528)-0.0399162 ( 19495)-0.0394408 ( 29) 0.0394044 ( 4011) 0.0383204 ( 19512)-0.0375608 ( 3802)-0.0374019 ( 2136) 0.0364781 ( 1898) 0.0360054 ( 90098) 0.0342702 ( 4095) 0.0335513 ( 2125)-0.0334942 ( 6243)-0.0333111 ( 3804)-0.0330380 ( 400)-0.0329356 ( 1991) 0.0324377 ( 6304) 0.0323757 ( 428) 0.0323473 ( 24202)-0.0317707 ( 109) 0.0314338 ( 6303)-0.0298840 ( 2040) 0.0290982 ( 19894)-0.0289792 ( 3807)-0.0287727 ( 3946)-0.0286720 ( 4520)-0.0278826 ( 20118) 0.0278097 ( 3829)-0.0274742 ( 6351) 0.0272170 ( 19910)-0.0269198 ( 312)-0.0262545 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.525695402660700 DEMax= 0.00D+00 State 1 2nd order lowering -0.569912679567E-04 norm 3.56D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.033554650975421 Eigenvalues at current iteration: Root 1 : -458.553413704674900 Change is -0.027718302014193 DEMax= 2.77D-02 State 1 2nd order lowering -0.858659355864E-05 norm 1.38D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.014770489771066 Eigenvalues at current iteration: Root 1 : -458.557044274198100 Change is -0.003630569523239 DEMax= 3.63D-03 State 1 2nd order lowering -0.193254747558E-05 norm 6.55D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.008070836255305 Eigenvalues at current iteration: Root 1 : -458.557760222566300 Change is -0.000715948368168 DEMax= 7.16D-04 State 1 2nd order lowering -0.498869236526E-06 norm 3.33D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.004914198372070 Eigenvalues at current iteration: Root 1 : -458.557925053152000 Change is -0.000164830585675 DEMax= 1.65D-04 State 1 2nd order lowering -0.148286671497E-06 norm 1.82D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.002949219540159 Eigenvalues at current iteration: Root 1 : -458.557971141121600 Change is -0.000046087969679 DEMax= 4.61D-05 State 1 2nd order lowering -0.471187525756E-07 norm 1.02D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.001696354827235 Eigenvalues at current iteration: Root 1 : -458.557985227176700 Change is -0.000014086055046 DEMax= 1.41D-05 State 1 2nd order lowering -0.157777987961E-07 norm 5.92D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.001008851232830 Eigenvalues at current iteration: Root 1 : -458.557990145383500 Change is -0.000004918206855 DEMax= 4.92D-06 State 1 2nd order lowering -0.554904009754E-08 norm 3.51D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000539431425108 Eigenvalues at current iteration: Root 1 : -458.557991914574000 Change is -0.000001769190419 DEMax= 1.77D-06 State 1 2nd order lowering -0.178875267135E-08 norm 1.99D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000219901065065 Eigenvalues at current iteration: Root 1 : -458.557992482216200 Change is -0.000000567642189 DEMax= 5.68D-07 State 1 2nd order lowering -0.611012413133E-09 norm 1.17D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000113087014982 Eigenvalues at current iteration: Root 1 : -458.557992678354600 Change is -0.000000196138444 DEMax= 1.96D-07 State 1 2nd order lowering -0.223392397473E-09 norm 7.05D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000096816408429 Eigenvalues at current iteration: Root 1 : -458.557992756060500 Change is -0.000000077705863 DEMax= 7.77D-08 State 1 2nd order lowering -0.900028374065E-10 norm 4.47D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000084241689565 Eigenvalues at current iteration: Root 1 : -458.557992790336200 Change is -0.000000034275729 DEMax= 3.43D-08 State 1 2nd order lowering -0.397914023690E-10 norm 2.97D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000062802511161 Eigenvalues at current iteration: Root 1 : -458.557992804924300 Change is -0.000000014588068 DEMax= 1.46D-08 State 1 2nd order lowering -0.154314082328E-10 norm 1.85D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000039182666265 Eigenvalues at current iteration: Root 1 : -458.557992810312200 Change is -0.000000005387903 DEMax= 5.39D-09 State 1 2nd order lowering -0.503909943714E-11 norm 1.06D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000022473367503 Eigenvalues at current iteration: Root 1 : -458.557992812088500 Change is -0.000000001776300 DEMax= 1.78D-09 State 1 2nd order lowering -0.174571839065E-11 norm 6.23D-08 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000013107229612 Eigenvalues at current iteration: Root 1 : -458.557992812694400 Change is -0.000000000605894 DEMax= 6.06D-10 State 1 2nd order lowering -0.680219909463E-12 norm 3.89D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5579928127 Full Convergence on CI vector ITN= 2 MaxIt= 64 E= -458.5579928127 DE=-1.93D-02 Acc= 1.00D-08 Lan= 17 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.557992813 ( 1) 0.9014208 ( 3)-0.1078863 ( 10)-0.0960222 ( 3816)-0.0846607 ( 1884) 0.0773522 ( 95)-0.0749370 ( 1930)-0.0717034 ( 2039)-0.0676161 ( 103)-0.0616831 ( 9)-0.0586813 ( 2076) 0.0566907 ( 2026) 0.0543136 ( 25)-0.0538681 ( 4019)-0.0481595 ( 414)-0.0480301 ( 19545) 0.0467876 ( 5090) 0.0462949 ( 3942) 0.0460237 ( 310)-0.0459981 ( 6303)-0.0453342 ( 29) 0.0444874 ( 16) 0.0444530 ( 19528)-0.0422384 ( 4011) 0.0417741 ( 19495)-0.0411124 ( 1898) 0.0392614 ( 4095) 0.0388457 ( 2075) 0.0383705 ( 3946)-0.0380991 ( 2125)-0.0380243 ( 1910) 0.0378221 ( 24202)-0.0371185 ( 90098) 0.0365966 ( 3804)-0.0355207 ( 6243)-0.0340708 ( 3939)-0.0334342 ( 2136) 0.0333226 ( 20118) 0.0332472 ( 19698)-0.0318588 ( 15)-0.0317917 ( 19512)-0.0306335 ( 1992) 0.0303752 ( 2040) 0.0298347 ( 19507)-0.0295591 ( 19894)-0.0294620 ( 6821)-0.0289933 ( 3829)-0.0289361 ( 6254) 0.0287236 ( 3807)-0.0285225 ( 6304) 0.0281492 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559054822130100 DEMax= 0.00D+00 State 1 2nd order lowering -0.206479917439E-05 norm 6.78D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.005749336697529 Eigenvalues at current iteration: Root 1 : -458.559980285632500 Change is -0.000925463502426 DEMax= 9.25D-04 State 1 2nd order lowering -0.214011290631E-06 norm 2.18D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001712100912737 Eigenvalues at current iteration: Root 1 : -458.560071921348500 Change is -0.000091635716046 DEMax= 9.16D-05 State 1 2nd order lowering -0.398874895671E-07 norm 9.42D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000956396426061 Eigenvalues at current iteration: Root 1 : -458.560087170550200 Change is -0.000015249201681 DEMax= 1.52D-05 State 1 2nd order lowering -0.102095368789E-07 norm 4.76D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000684212030818 Eigenvalues at current iteration: Root 1 : -458.560090727592900 Change is -0.000003557042646 DEMax= 3.56D-06 State 1 2nd order lowering -0.345754702628E-08 norm 2.77D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000552926916981 Eigenvalues at current iteration: Root 1 : -458.560091939309300 Change is -0.000001211716437 DEMax= 1.21D-06 State 1 2nd order lowering -0.152199755037E-08 norm 1.84D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000477042926174 Eigenvalues at current iteration: Root 1 : -458.560092498764600 Change is -0.000000559455316 DEMax= 5.59D-07 State 1 2nd order lowering -0.692150731795E-09 norm 1.24D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000324018995000 Eigenvalues at current iteration: Root 1 : -458.560092737814300 Change is -0.000000239049712 DEMax= 2.39D-07 State 1 2nd order lowering -0.270559124366E-09 norm 7.75D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000182548132048 Eigenvalues at current iteration: Root 1 : -458.560092828345800 Change is -0.000000090531501 DEMax= 9.05D-08 State 1 2nd order lowering -0.981865139036E-10 norm 4.67D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000092639972692 Eigenvalues at current iteration: Root 1 : -458.560092860374000 Change is -0.000000032028197 DEMax= 3.20D-08 State 1 2nd order lowering -0.350138062811E-10 norm 2.79D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000042482470287 Eigenvalues at current iteration: Root 1 : -458.560092870921400 Change is -0.000000010547353 DEMax= 1.05D-08 State 1 2nd order lowering -0.111336062221E-10 norm 1.57D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000018515335259 Eigenvalues at current iteration: Root 1 : -458.560092874168300 Change is -0.000000003246953 DEMax= 3.25D-09 State 1 2nd order lowering -0.325013577158E-11 norm 8.50D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000008408022459 Eigenvalues at current iteration: Root 1 : -458.560092875139300 Change is -0.000000000970942 DEMax= 9.71D-10 State 1 2nd order lowering -0.105927948738E-11 norm 4.85D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5600928751 Full Convergence on CI vector ITN= 3 MaxIt= 64 E= -458.5600928751 DE=-2.10D-03 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560092875 ( 1) 0.9019028 ( 3)-0.1061640 ( 10)-0.0965666 ( 3816)-0.0794653 ( 1884) 0.0746664 ( 95)-0.0707550 ( 1930)-0.0694371 ( 2039)-0.0662605 ( 103)-0.0642394 ( 9)-0.0632000 ( 2076) 0.0573022 ( 2026) 0.0566041 ( 414)-0.0487456 ( 25)-0.0474177 ( 19545) 0.0465748 ( 29) 0.0465474 ( 4019)-0.0463885 ( 310)-0.0462864 ( 4011) 0.0454459 ( 6303)-0.0436307 ( 1910) 0.0433734 ( 5090) 0.0433094 ( 19528)-0.0428487 ( 16) 0.0427158 ( 19495)-0.0421060 ( 1898) 0.0399809 ( 3942) 0.0396723 ( 4095) 0.0393314 ( 3946)-0.0379398 ( 2125)-0.0373029 ( 90098) 0.0369036 ( 2075) 0.0364175 ( 3804)-0.0359272 ( 6243)-0.0356173 ( 24202)-0.0350788 ( 19698)-0.0341399 ( 15)-0.0339894 ( 20118) 0.0333072 ( 3939)-0.0327030 ( 1992) 0.0326673 ( 19507)-0.0314598 ( 2136) 0.0305036 ( 3947)-0.0303246 ( 3829)-0.0296539 ( 19512)-0.0292798 ( 4084) 0.0291970 ( 5727)-0.0291965 ( 19910)-0.0291806 ( 6290)-0.0290437 ( 1978)-0.0288865 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560253965876100 DEMax= 0.00D+00 State 1 2nd order lowering -0.187268359311E-06 norm 2.04D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001576792139486 Eigenvalues at current iteration: Root 1 : -458.560341934375000 Change is -0.000087968498860 DEMax= 8.80D-05 State 1 2nd order lowering -0.210350406936E-07 norm 6.84D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000587876624840 Eigenvalues at current iteration: Root 1 : -458.560351169406700 Change is -0.000009235031655 DEMax= 9.24D-06 State 1 2nd order lowering -0.408348667400E-08 norm 3.01D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000320468914503 Eigenvalues at current iteration: Root 1 : -458.560352765213500 Change is -0.000001595806850 DEMax= 1.60D-06 State 1 2nd order lowering -0.107050057399E-08 norm 1.54D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000218563972229 Eigenvalues at current iteration: Root 1 : -458.560353131180000 Change is -0.000000365966457 DEMax= 3.66D-07 State 1 2nd order lowering -0.394176035448E-09 norm 9.36D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000171893203757 Eigenvalues at current iteration: Root 1 : -458.560353258274500 Change is -0.000000127094552 DEMax= 1.27D-07 State 1 2nd order lowering -0.174173355787E-09 norm 6.22D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000148294077494 Eigenvalues at current iteration: Root 1 : -458.560353316961700 Change is -0.000000058687135 DEMax= 5.87D-08 State 1 2nd order lowering -0.818094798443E-10 norm 4.26D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000105145875589 Eigenvalues at current iteration: Root 1 : -458.560353342711300 Change is -0.000000025749614 DEMax= 2.57D-08 State 1 2nd order lowering -0.338763647496E-10 norm 2.74D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000069340641449 Eigenvalues at current iteration: Root 1 : -458.560353353838400 Change is -0.000000011127099 DEMax= 1.11D-08 State 1 2nd order lowering -0.120782485036E-10 norm 1.64D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000039460764420 Eigenvalues at current iteration: Root 1 : -458.560353358094300 Change is -0.000000004255980 DEMax= 4.26D-09 State 1 2nd order lowering -0.415286893853E-11 norm 9.61D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000018231365147 Eigenvalues at current iteration: Root 1 : -458.560353359477400 Change is -0.000000001383057 DEMax= 1.38D-09 State 1 2nd order lowering -0.123529972688E-11 norm 5.24D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5603533595 Full Convergence on CI vector ITN= 4 MaxIt= 64 E= -458.5603533595 DE=-2.60D-04 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560353359 ( 1) 0.9021999 ( 3)-0.1056558 ( 10)-0.0962899 ( 3816)-0.0776787 ( 1884) 0.0731451 ( 95)-0.0691324 ( 1930)-0.0685883 ( 2039)-0.0652330 ( 9)-0.0650520 ( 103)-0.0643969 ( 2026) 0.0572454 ( 2076) 0.0572219 ( 414)-0.0484529 ( 29) 0.0467256 ( 4011) 0.0464916 ( 310)-0.0462901 ( 19545) 0.0462344 ( 1910) 0.0453454 ( 4019)-0.0452516 ( 25)-0.0451617 ( 6303)-0.0426950 ( 16) 0.0425417 ( 5090) 0.0424850 ( 19528)-0.0423750 ( 19495)-0.0422697 ( 1898) 0.0400137 ( 4095) 0.0393344 ( 3946)-0.0375282 ( 3942) 0.0374039 ( 2125)-0.0372425 ( 90098) 0.0369143 ( 2075) 0.0362361 ( 6243)-0.0360212 ( 3804)-0.0359754 ( 15)-0.0351979 ( 19698)-0.0348600 ( 24202)-0.0343796 ( 20118) 0.0331129 ( 1992) 0.0330376 ( 3939)-0.0326702 ( 19507)-0.0322346 ( 3947)-0.0319028 ( 5727)-0.0301599 ( 2136) 0.0301003 ( 1978)-0.0299787 ( 3829)-0.0296918 ( 6290)-0.0296534 ( 4084) 0.0294051 ( 19910)-0.0290639 ( 19512)-0.0288053 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560380179419900 DEMax= 0.00D+00 State 1 2nd order lowering -0.330408990591E-07 norm 8.57D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000670522090734 Eigenvalues at current iteration: Root 1 : -458.560396028431900 Change is -0.000015849012016 DEMax= 1.58D-05 State 1 2nd order lowering -0.387596774172E-08 norm 2.94D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000262182229164 Eigenvalues at current iteration: Root 1 : -458.560397744130300 Change is -0.000001715698374 DEMax= 1.72D-06 State 1 2nd order lowering -0.752209396360E-09 norm 1.29D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000130464097184 Eigenvalues at current iteration: Root 1 : -458.560398031496100 Change is -0.000000287365822 DEMax= 2.87D-07 State 1 2nd order lowering -0.198635060792E-09 norm 6.64D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000066379662707 Eigenvalues at current iteration: Root 1 : -458.560398094860400 Change is -0.000000063364325 DEMax= 6.34D-08 State 1 2nd order lowering -0.671471434493E-10 norm 3.86D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000054263728272 Eigenvalues at current iteration: Root 1 : -458.560398116223900 Change is -0.000000021363462 DEMax= 2.14D-08 State 1 2nd order lowering -0.262895990624E-10 norm 2.42D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000046278595366 Eigenvalues at current iteration: Root 1 : -458.560398125058400 Change is -0.000000008834490 DEMax= 8.83D-09 State 1 2nd order lowering -0.121342078073E-10 norm 1.64D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000036010269603 Eigenvalues at current iteration: Root 1 : -458.560398129009300 Change is -0.000000003950959 DEMax= 3.95D-09 State 1 2nd order lowering -0.480192915314E-11 norm 1.03D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000024503222093 Eigenvalues at current iteration: Root 1 : -458.560398130641100 Change is -0.000000001631747 DEMax= 1.63D-09 State 1 2nd order lowering -0.190603630778E-11 norm 6.51D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000014353858962 Eigenvalues at current iteration: Root 1 : -458.560398131261400 Change is -0.000000000620275 DEMax= 6.20D-10 State 1 2nd order lowering -0.791360569866E-12 norm 4.19D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5603981313 Full Convergence on CI vector ITN= 5 MaxIt= 64 E= -458.5603981313 DE=-4.48D-05 Acc= 1.00D-08 Lan= 10 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560398131 ( 1) 0.9022904 ( 3)-0.1054645 ( 10)-0.0961219 ( 3816)-0.0768265 ( 1884) 0.0723917 ( 95)-0.0685020 ( 1930)-0.0681808 ( 9)-0.0659822 ( 2039)-0.0647961 ( 103)-0.0641817 ( 2026) 0.0574110 ( 2076) 0.0571923 ( 414)-0.0481526 ( 4011) 0.0467866 ( 29) 0.0467422 ( 310)-0.0462910 ( 1910) 0.0462422 ( 19545) 0.0460400 ( 4019)-0.0447673 ( 25)-0.0442535 ( 16) 0.0426613 ( 6303)-0.0423509 ( 5090) 0.0422377 ( 19495)-0.0421962 ( 19528)-0.0421033 ( 1898) 0.0400377 ( 4095) 0.0393331 ( 3946)-0.0373327 ( 2125)-0.0372293 ( 90098) 0.0368536 ( 3942) 0.0364238 ( 2075) 0.0361877 ( 6243)-0.0361583 ( 3804)-0.0359884 ( 15)-0.0359012 ( 19698)-0.0352200 ( 24202)-0.0341857 ( 1992) 0.0331624 ( 20118) 0.0329942 ( 3939)-0.0328027 ( 19507)-0.0326789 ( 3947)-0.0325942 ( 5727)-0.0305487 ( 1978)-0.0305289 ( 2136) 0.0299339 ( 6290)-0.0298303 ( 3829)-0.0296817 ( 4084) 0.0294419 ( 2280) 0.0290081 ( 19910)-0.0289429 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560406354115100 DEMax= 0.00D+00 State 1 2nd order lowering -0.836199215496E-08 norm 4.31D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000326238977109 Eigenvalues at current iteration: Root 1 : -458.560410409491500 Change is -0.000004055376394 DEMax= 4.06D-06 State 1 2nd order lowering -0.997237498776E-09 norm 1.49D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000146178081293 Eigenvalues at current iteration: Root 1 : -458.560410852011600 Change is -0.000000442520047 DEMax= 4.43D-07 State 1 2nd order lowering -0.198178793881E-09 norm 6.64D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000068436480559 Eigenvalues at current iteration: Root 1 : -458.560410923279100 Change is -0.000000071267493 DEMax= 7.13D-08 State 1 2nd order lowering -0.658887180445E-10 norm 3.83D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000030681124403 Eigenvalues at current iteration: Root 1 : -458.560410939726600 Change is -0.000000016447530 DEMax= 1.64D-08 State 1 2nd order lowering -0.215947977331E-10 norm 2.19D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000021108578323 Eigenvalues at current iteration: Root 1 : -458.560410946239200 Change is -0.000000006512664 DEMax= 6.51D-09 State 1 2nd order lowering -0.636359471767E-11 norm 1.19D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000017694531975 Eigenvalues at current iteration: Root 1 : -458.560410948501800 Change is -0.000000002262539 DEMax= 2.26D-09 State 1 2nd order lowering -0.289604539769E-11 norm 8.02D-08 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000013445324925 Eigenvalues at current iteration: Root 1 : -458.560410949417900 Change is -0.000000000916145 DEMax= 9.16D-10 State 1 2nd order lowering -0.118095771107E-11 norm 5.12D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000010124309161 Eigenvalues at current iteration: Root 1 : -458.560410949816300 Change is -0.000000000398359 DEMax= 3.98D-10 State 1 2nd order lowering -0.432018286145E-12 norm 3.10D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604109498 Full Convergence on CI vector ITN= 6 MaxIt= 64 E= -458.5604109498 DE=-1.28D-05 Acc= 1.00D-08 Lan= 9 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560410950 ( 1) 0.9023103 ( 3)-0.1054214 ( 10)-0.0959848 ( 3816)-0.0763639 ( 1884) 0.0719904 ( 95)-0.0682150 ( 1930)-0.0679603 ( 9)-0.0665153 ( 2039)-0.0645578 ( 103)-0.0639521 ( 2026) 0.0574614 ( 2076) 0.0571746 ( 414)-0.0479293 ( 4011) 0.0468746 ( 1910) 0.0467250 ( 29) 0.0467093 ( 310)-0.0462899 ( 19545) 0.0459194 ( 4019)-0.0445087 ( 25)-0.0438569 ( 16) 0.0428451 ( 6303)-0.0422118 ( 5090) 0.0421663 ( 19495)-0.0421065 ( 19528)-0.0419292 ( 1898) 0.0400549 ( 4095) 0.0393292 ( 2125)-0.0372302 ( 3946)-0.0372220 ( 90098) 0.0367903 ( 15)-0.0363410 ( 2075) 0.0362107 ( 6243)-0.0362021 ( 3804)-0.0359853 ( 3942) 0.0359465 ( 19698)-0.0354425 ( 24202)-0.0341349 ( 1992) 0.0332014 ( 3939)-0.0329803 ( 19507)-0.0329707 ( 3947)-0.0329454 ( 20118) 0.0329165 ( 1978)-0.0308488 ( 5727)-0.0307352 ( 6290)-0.0298747 ( 2136) 0.0298713 ( 3829)-0.0296756 ( 4084) 0.0294485 ( 2280) 0.0292783 ( 19910)-0.0288403 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560415293446400 DEMax= 0.00D+00 State 1 2nd order lowering -0.270176244474E-08 norm 2.45D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000187634971218 Eigenvalues at current iteration: Root 1 : -458.560416613701300 Change is -0.000001320254910 DEMax= 1.32D-06 State 1 2nd order lowering -0.321906692534E-09 norm 8.46D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000087245642073 Eigenvalues at current iteration: Root 1 : -458.560416756710600 Change is -0.000000143009288 DEMax= 1.43D-07 State 1 2nd order lowering -0.656687023829E-10 norm 3.82D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000040274368562 Eigenvalues at current iteration: Root 1 : -458.560416779918700 Change is -0.000000023208145 DEMax= 2.32D-08 State 1 2nd order lowering -0.213963339094E-10 norm 2.18D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000019624357615 Eigenvalues at current iteration: Root 1 : -458.560416785735800 Change is -0.000000005817014 DEMax= 5.82D-09 State 1 2nd order lowering -0.658398632321E-11 norm 1.21D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000011242387540 Eigenvalues at current iteration: Root 1 : -458.560416787673400 Change is -0.000000001937678 DEMax= 1.94D-09 State 1 2nd order lowering -0.211936693992E-11 norm 6.86D-08 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000007764438404 Eigenvalues at current iteration: Root 1 : -458.560416788388500 Change is -0.000000000715033 DEMax= 7.15D-10 State 1 2nd order lowering -0.848203258274E-12 norm 4.34D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604167884 Full Convergence on CI vector ITN= 7 MaxIt= 64 E= -458.5604167884 DE=-5.84D-06 Acc= 1.00D-08 Lan= 7 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560416788 ( 1) 0.9023123 ( 3)-0.1054240 ( 10)-0.0958829 ( 3816)-0.0760957 ( 1884) 0.0717599 ( 95)-0.0680684 ( 1930)-0.0678315 ( 9)-0.0668335 ( 2039)-0.0644172 ( 103)-0.0637729 ( 2026) 0.0574744 ( 2076) 0.0571634 ( 414)-0.0477769 ( 1910) 0.0470025 ( 4011) 0.0468963 ( 29) 0.0466715 ( 310)-0.0462890 ( 19545) 0.0458429 ( 4019)-0.0443597 ( 25)-0.0436678 ( 16) 0.0430038 ( 6303)-0.0421578 ( 5090) 0.0421513 ( 19495)-0.0420315 ( 19528)-0.0418148 ( 1898) 0.0400670 ( 4095) 0.0393256 ( 2125)-0.0372362 ( 3946)-0.0371540 ( 90098) 0.0367403 ( 15)-0.0366211 ( 2075) 0.0362448 ( 6243)-0.0362095 ( 3804)-0.0359802 ( 3942) 0.0356912 ( 19698)-0.0355829 ( 24202)-0.0341292 ( 1992) 0.0332054 ( 19507)-0.0331611 ( 3939)-0.0331377 ( 3947)-0.0331365 ( 20118) 0.0328655 ( 1978)-0.0310512 ( 5727)-0.0308309 ( 6290)-0.0298744 ( 2136) 0.0298461 ( 3829)-0.0296721 ( 4084) 0.0294485 ( 2280) 0.0294343 ( 19494) 0.0289150 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560419508933900 DEMax= 0.00D+00 State 1 2nd order lowering -0.986993757663E-09 norm 1.48D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000118921531498 Eigenvalues at current iteration: Root 1 : -458.560419991366600 Change is -0.000000482432654 DEMax= 4.82D-07 State 1 2nd order lowering -0.117206152142E-09 norm 5.10D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000052368687928 Eigenvalues at current iteration: Root 1 : -458.560420042167900 Change is -0.000000050801304 DEMax= 5.08D-08 State 1 2nd order lowering -0.290564691590E-10 norm 2.54D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000021859475985 Eigenvalues at current iteration: Root 1 : -458.560420050422600 Change is -0.000000008254688 DEMax= 8.25D-09 State 1 2nd order lowering -0.133185015343E-10 norm 1.72D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000015196804761 Eigenvalues at current iteration: Root 1 : -458.560420053734300 Change is -0.000000003311754 DEMax= 3.31D-09 State 1 2nd order lowering -0.274456729415E-11 norm 7.81D-08 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000008904856818 Eigenvalues at current iteration: Root 1 : -458.560420054766700 Change is -0.000000001032390 DEMax= 1.03D-09 State 1 2nd order lowering -0.776503888631E-12 norm 4.15D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604200548 Full Convergence on CI vector ITN= 8 MaxIt= 64 E= -458.5604200548 DE=-3.27D-06 Acc= 1.00D-08 Lan= 6 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560420055 ( 1) 0.9023104 ( 3)-0.1054388 ( 10)-0.0958083 ( 3816)-0.0759365 ( 1884) 0.0716236 ( 95)-0.0679897 ( 1930)-0.0677542 ( 9)-0.0670272 ( 2039)-0.0643312 ( 103)-0.0636465 ( 2026) 0.0574764 ( 2076) 0.0571570 ( 414)-0.0476760 ( 1910) 0.0471657 ( 4011) 0.0468985 ( 29) 0.0466400 ( 310)-0.0462881 ( 19545) 0.0457954 ( 4019)-0.0442699 ( 25)-0.0435736 ( 16) 0.0431230 ( 5090) 0.0421529 ( 6303)-0.0421366 ( 19495)-0.0419777 ( 19528)-0.0417410 ( 1898) 0.0400723 ( 4095) 0.0393231 ( 2125)-0.0372426 ( 3946)-0.0371118 ( 15)-0.0367970 ( 90098) 0.0367048 ( 2075) 0.0362734 ( 6243)-0.0362059 ( 3804)-0.0359756 ( 19698)-0.0356718 ( 3942) 0.0355501 ( 24202)-0.0341350 ( 19507)-0.0332846 ( 3939)-0.0332543 ( 3947)-0.0332475 ( 1992) 0.0331986 ( 20118) 0.0328337 ( 1978)-0.0311763 ( 5727)-0.0308842 ( 6290)-0.0298632 ( 2136) 0.0298348 ( 3829)-0.0296698 ( 2280) 0.0295279 ( 4084) 0.0294468 ( 19494) 0.0290143 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560421779750200 DEMax= 0.00D+00 State 1 2nd order lowering -0.365331107229E-09 norm 9.01D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000074161566642 Eigenvalues at current iteration: Root 1 : -458.560421957716100 Change is -0.000000177965887 DEMax= 1.78D-07 State 1 2nd order lowering -0.424258741492E-10 norm 3.07D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000031847598942 Eigenvalues at current iteration: Root 1 : -458.560421975916500 Change is -0.000000018200353 DEMax= 1.82D-08 State 1 2nd order lowering -0.113552749754E-10 norm 1.59D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000015320817783 Eigenvalues at current iteration: Root 1 : -458.560421979435200 Change is -0.000000003518721 DEMax= 3.52D-09 State 1 2nd order lowering -0.409483013523E-11 norm 9.54D-08 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000008507327045 Eigenvalues at current iteration: Root 1 : -458.560421980511400 Change is -0.000000001076160 DEMax= 1.08D-09 State 1 2nd order lowering -0.124231053023E-11 norm 5.25D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604219805 Full Convergence on CI vector ITN= 9 MaxIt= 64 E= -458.5604219805 DE=-1.93D-06 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560421981 ( 1) 0.9023082 ( 3)-0.1054535 ( 10)-0.0957584 ( 3816)-0.0758434 ( 1884) 0.0715446 ( 95)-0.0679471 ( 1930)-0.0677090 ( 9)-0.0671418 ( 2039)-0.0642793 ( 103)-0.0635633 ( 2026) 0.0574758 ( 2076) 0.0571533 ( 414)-0.0476115 ( 1910) 0.0472609 ( 4011) 0.0468960 ( 29) 0.0466167 ( 310)-0.0462873 ( 19545) 0.0457671 ( 4019)-0.0442159 ( 25)-0.0435259 ( 16) 0.0432024 ( 5090) 0.0421583 ( 6303)-0.0421288 ( 19495)-0.0419425 ( 19528)-0.0416945 ( 1898) 0.0400749 ( 4095) 0.0393214 ( 2125)-0.0372476 ( 3946)-0.0370855 ( 15)-0.0369041 ( 90098) 0.0366810 ( 2075) 0.0362942 ( 6243)-0.0362006 ( 3804)-0.0359726 ( 19698)-0.0357268 ( 3942) 0.0354719 ( 24202)-0.0341432 ( 19507)-0.0333621 ( 3939)-0.0333306 ( 3947)-0.0333116 ( 1992) 0.0331919 ( 20118) 0.0328148 ( 1978)-0.0312509 ( 5727)-0.0309162 ( 6290)-0.0298518 ( 2136) 0.0298301 ( 3829)-0.0296683 ( 2280) 0.0295837 ( 4084) 0.0294451 ( 19494) 0.0290712 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560423033969000 DEMax= 0.00D+00 State 1 2nd order lowering -0.131453766906E-09 norm 5.41D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000044107773681 Eigenvalues at current iteration: Root 1 : -458.560423097070800 Change is -0.000000063101822 DEMax= 6.31D-08 State 1 2nd order lowering -0.174657902123E-10 norm 1.97D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000016164251060 Eigenvalues at current iteration: Root 1 : -458.560423102877600 Change is -0.000000005806783 DEMax= 5.81D-09 State 1 2nd order lowering -0.104064096299E-10 norm 1.52D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000011820047675 Eigenvalues at current iteration: Root 1 : -458.560423105252300 Change is -0.000000002374748 DEMax= 2.37D-09 State 1 2nd order lowering -0.161302369492E-11 norm 5.99D-08 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000008428346086 Eigenvalues at current iteration: Root 1 : -458.560423105952200 Change is -0.000000000699856 DEMax= 7.00D-10 State 1 2nd order lowering -0.404961901297E-12 norm 3.00D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604231060 Full Convergence on CI vector ITN= 10 MaxIt= 64 E= -458.5604231060 DE=-1.13D-06 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560423106 ( 1) 0.9023063 ( 3)-0.1054662 ( 10)-0.0957219 ( 3816)-0.0757885 ( 1884) 0.0714963 ( 95)-0.0679234 ( 1930)-0.0676820 ( 9)-0.0672149 ( 2039)-0.0642485 ( 103)-0.0635118 ( 2026) 0.0574752 ( 2076) 0.0571519 ( 414)-0.0475744 ( 1910) 0.0473191 ( 4011) 0.0468933 ( 29) 0.0466012 ( 310)-0.0462869 ( 19545) 0.0457494 ( 4019)-0.0441843 ( 25)-0.0435013 ( 16) 0.0432557 ( 5090) 0.0421631 ( 6303)-0.0421265 ( 19495)-0.0419210 ( 19528)-0.0416668 ( 1898) 0.0400752 ( 4095) 0.0393208 ( 2125)-0.0372510 ( 3946)-0.0370689 ( 15)-0.0369705 ( 90098) 0.0366660 ( 2075) 0.0363077 ( 6243)-0.0361966 ( 3804)-0.0359705 ( 19698)-0.0357595 ( 3942) 0.0354283 ( 24202)-0.0341492 ( 19507)-0.0334094 ( 3939)-0.0333781 ( 3947)-0.0333489 ( 1992) 0.0331858 ( 20118) 0.0328027 ( 1978)-0.0312951 ( 5727)-0.0309337 ( 6290)-0.0298435 ( 2136) 0.0298277 ( 3829)-0.0296672 ( 2280) 0.0296169 ( 4084) 0.0294436 ( 19494) 0.0291020 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560423811659600 DEMax= 0.00D+00 State 1 2nd order lowering -0.531973467754E-10 norm 3.44D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000027183022026 Eigenvalues at current iteration: Root 1 : -458.560423837474300 Change is -0.000000025814643 DEMax= 2.58D-08 State 1 2nd order lowering -0.657799992521E-11 norm 1.21D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000011790260030 Eigenvalues at current iteration: Root 1 : -458.560423840030200 Change is -0.000000002555907 DEMax= 2.56D-09 State 1 2nd order lowering -0.314748812451E-11 norm 8.36D-08 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000006244658261 Eigenvalues at current iteration: Root 1 : -458.560423840747000 Change is -0.000000000716796 DEMax= 7.17D-10 State 1 2nd order lowering -0.660111575519E-12 norm 3.83D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604238407 Full Convergence on CI vector ITN= 11 MaxIt= 64 E= -458.5604238407 DE=-7.35D-07 Acc= 1.00D-08 Lan= 4 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560423841 ( 1) 0.9023051 ( 3)-0.1054741 ( 10)-0.0957016 ( 3816)-0.0757545 ( 1884) 0.0714684 ( 95)-0.0679092 ( 1930)-0.0676665 ( 9)-0.0672566 ( 2039)-0.0642304 ( 103)-0.0634794 ( 2026) 0.0574744 ( 2076) 0.0571509 ( 414)-0.0475499 ( 1910) 0.0473529 ( 4011) 0.0468910 ( 29) 0.0465910 ( 310)-0.0462867 ( 19545) 0.0457382 ( 4019)-0.0441656 ( 25)-0.0434851 ( 16) 0.0432858 ( 5090) 0.0421668 ( 6303)-0.0421265 ( 19495)-0.0419066 ( 19528)-0.0416488 ( 1898) 0.0400762 ( 4095) 0.0393204 ( 2125)-0.0372532 ( 3946)-0.0370581 ( 15)-0.0370104 ( 90098) 0.0366561 ( 2075) 0.0363165 ( 6243)-0.0361938 ( 3804)-0.0359695 ( 19698)-0.0357802 ( 3942) 0.0354008 ( 24202)-0.0341544 ( 19507)-0.0334390 ( 3939)-0.0334075 ( 3947)-0.0333706 ( 1992) 0.0331824 ( 20118) 0.0327950 ( 1978)-0.0313241 ( 5727)-0.0309457 ( 6290)-0.0298375 ( 2136) 0.0298262 ( 3829)-0.0296666 ( 2280) 0.0296377 ( 4084) 0.0294425 ( 19494) 0.0291239 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424230598500 DEMax= 0.00D+00 State 1 2nd order lowering -0.174865631696E-10 norm 1.97D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000014912129047 Eigenvalues at current iteration: Root 1 : -458.560424238629900 Change is -0.000000008031463 DEMax= 8.03D-09 State 1 2nd order lowering -0.366940526538E-11 norm 9.03D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000006636067918 Eigenvalues at current iteration: Root 1 : -458.560424239669400 Change is -0.000000001039496 DEMax= 1.04D-09 State 1 2nd order lowering -0.177647447918E-11 norm 6.28D-08 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000005719560287 Eigenvalues at current iteration: Root 1 : -458.560424240140000 Change is -0.000000000470550 DEMax= 4.71D-10 State 1 2nd order lowering -0.337914534541E-12 norm 2.74D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604242401 Full Convergence on CI vector ITN= 12 MaxIt= 64 E= -458.5604242401 DE=-3.99D-07 Acc= 1.00D-08 Lan= 4 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424240 ( 1) 0.9023042 ( 3)-0.1054798 ( 10)-0.0956871 ( 3816)-0.0757349 ( 1884) 0.0714509 ( 95)-0.0679010 ( 1930)-0.0676570 ( 9)-0.0672836 ( 2039)-0.0642195 ( 103)-0.0634604 ( 2026) 0.0574745 ( 2076) 0.0571509 ( 414)-0.0475373 ( 1910) 0.0473744 ( 4011) 0.0468901 ( 29) 0.0465850 ( 310)-0.0462865 ( 19545) 0.0457317 ( 4019)-0.0441543 ( 25)-0.0434770 ( 16) 0.0433059 ( 5090) 0.0421688 ( 6303)-0.0421264 ( 19495)-0.0418991 ( 19528)-0.0416391 ( 1898) 0.0400759 ( 4095) 0.0393205 ( 2125)-0.0372547 ( 3946)-0.0370517 ( 15)-0.0370348 ( 90098) 0.0366507 ( 2075) 0.0363212 ( 6243)-0.0361924 ( 3804)-0.0359686 ( 19698)-0.0357920 ( 3942) 0.0353857 ( 24202)-0.0341569 ( 19507)-0.0334563 ( 3939)-0.0334248 ( 3947)-0.0333842 ( 1992) 0.0331799 ( 20118) 0.0327905 ( 1978)-0.0313398 ( 5727)-0.0309527 ( 6290)-0.0298342 ( 2136) 0.0298254 ( 3829)-0.0296661 ( 2280) 0.0296497 ( 4084) 0.0294418 ( 19494) 0.0291342 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424512100700 DEMax= 0.00D+00 State 1 2nd order lowering -0.742885538741E-11 norm 1.29D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000010265244608 Eigenvalues at current iteration: Root 1 : -458.560424515577700 Change is -0.000000003477055 DEMax= 3.48D-09 State 1 2nd order lowering -0.171009218923E-11 norm 6.16D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000004885793513 Eigenvalues at current iteration: Root 1 : -458.560424516087800 Change is -0.000000000510113 DEMax= 5.10D-10 State 1 2nd order lowering -0.801725120915E-12 norm 4.22D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604245161 Full Convergence on CI vector ITN= 13 MaxIt= 64 E= -458.5604245161 DE=-2.76D-07 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424516 ( 1) 0.9023037 ( 3)-0.1054831 ( 10)-0.0956792 ( 3816)-0.0757231 ( 1884) 0.0714409 ( 95)-0.0678960 ( 1930)-0.0676517 ( 9)-0.0672987 ( 2039)-0.0642134 ( 103)-0.0634489 ( 2026) 0.0574741 ( 2076) 0.0571509 ( 414)-0.0475291 ( 1910) 0.0473862 ( 4011) 0.0468891 ( 29) 0.0465812 ( 310)-0.0462865 ( 19545) 0.0457272 ( 4019)-0.0441483 ( 25)-0.0434714 ( 16) 0.0433167 ( 5090) 0.0421703 ( 6303)-0.0421271 ( 19495)-0.0418940 ( 19528)-0.0416327 ( 1898) 0.0400762 ( 4095) 0.0393206 ( 2125)-0.0372557 ( 15)-0.0370490 ( 3946)-0.0370479 ( 90098) 0.0366470 ( 2075) 0.0363241 ( 6243)-0.0361911 ( 3804)-0.0359684 ( 19698)-0.0357989 ( 3942) 0.0353763 ( 24202)-0.0341590 ( 19507)-0.0334666 ( 3939)-0.0334353 ( 3947)-0.0333915 ( 1992) 0.0331782 ( 20118) 0.0327874 ( 1978)-0.0313506 ( 5727)-0.0309566 ( 6290)-0.0298317 ( 2136) 0.0298244 ( 3829)-0.0296659 ( 2280) 0.0296573 ( 4084) 0.0294414 ( 19494) 0.0291420 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424675703000 DEMax= 0.00D+00 State 1 2nd order lowering -0.309116552613E-11 norm 8.29D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000006199266849 Eigenvalues at current iteration: Root 1 : -458.560424676852300 Change is -0.000000001149374 DEMax= 1.15D-09 State 1 2nd order lowering -0.250848613705E-11 norm 7.46D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000005513299295 Eigenvalues at current iteration: Root 1 : -458.560424677430400 Change is -0.000000000578041 DEMax= 5.78D-10 State 1 2nd order lowering -0.250821135491E-12 norm 2.36D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604246774 Full Convergence on CI vector ITN= 14 MaxIt= 64 E= -458.5604246774 DE=-1.61D-07 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424677 ( 1) 0.9023034 ( 3)-0.1054857 ( 10)-0.0956729 ( 3816)-0.0757144 ( 1884) 0.0714334 ( 95)-0.0678922 ( 1930)-0.0676477 ( 9)-0.0673104 ( 2039)-0.0642089 ( 103)-0.0634412 ( 2026) 0.0574741 ( 2076) 0.0571511 ( 414)-0.0475241 ( 1910) 0.0473956 ( 4011) 0.0468887 ( 29) 0.0465785 ( 310)-0.0462863 ( 19545) 0.0457247 ( 4019)-0.0441436 ( 25)-0.0434675 ( 16) 0.0433251 ( 5090) 0.0421712 ( 6303)-0.0421273 ( 19495)-0.0418905 ( 19528)-0.0416287 ( 1898) 0.0400760 ( 4095) 0.0393208 ( 2125)-0.0372564 ( 15)-0.0370595 ( 3946)-0.0370448 ( 90098) 0.0366449 ( 2075) 0.0363260 ( 6243)-0.0361904 ( 3804)-0.0359680 ( 19698)-0.0358038 ( 3942) 0.0353693 ( 24202)-0.0341601 ( 19507)-0.0334738 ( 3939)-0.0334431 ( 3947)-0.0333974 ( 1992) 0.0331769 ( 20118) 0.0327858 ( 1978)-0.0313580 ( 5727)-0.0309597 ( 6290)-0.0298302 ( 2136) 0.0298240 ( 3829)-0.0296656 ( 2280) 0.0296624 ( 4084) 0.0294410 ( 19494) 0.0291472 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424786372700 DEMax= 0.00D+00 State 1 2nd order lowering -0.103319157908E-11 norm 4.79D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000007044322706 Eigenvalues at current iteration: Root 1 : -458.560424786996300 Change is -0.000000000623572 DEMax= 6.24D-10 State 1 2nd order lowering -0.419745560803E-12 norm 3.05D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604247870 Full Convergence on CI vector ITN= 15 MaxIt= 64 E= -458.5604247870 DE=-1.10D-07 Acc= 1.00D-08 Lan= 2 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424787 ( 1) 0.9023031 ( 3)-0.1054873 ( 10)-0.0956689 ( 3816)-0.0757093 ( 1884) 0.0714290 ( 95)-0.0678903 ( 1930)-0.0676455 ( 9)-0.0673175 ( 2039)-0.0642065 ( 103)-0.0634367 ( 2026) 0.0574738 ( 2076) 0.0571509 ( 414)-0.0475212 ( 1910) 0.0474007 ( 4011) 0.0468881 ( 29) 0.0465769 ( 310)-0.0462863 ( 19545) 0.0457230 ( 4019)-0.0441413 ( 25)-0.0434653 ( 16) 0.0433297 ( 5090) 0.0421719 ( 6303)-0.0421277 ( 19495)-0.0418882 ( 19528)-0.0416261 ( 1898) 0.0400761 ( 4095) 0.0393206 ( 2125)-0.0372567 ( 15)-0.0370658 ( 3946)-0.0370429 ( 90098) 0.0366435 ( 2075) 0.0363276 ( 6243)-0.0361898 ( 3804)-0.0359678 ( 19698)-0.0358065 ( 3942) 0.0353652 ( 24202)-0.0341608 ( 19507)-0.0334777 ( 3939)-0.0334475 ( 3947)-0.0333999 ( 1992) 0.0331761 ( 20118) 0.0327846 ( 1978)-0.0313629 ( 5727)-0.0309603 ( 6290)-0.0298291 ( 2136) 0.0298239 ( 3829)-0.0296654 ( 2280) 0.0296652 ( 4084) 0.0294408 ( 19494) 0.0291505 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424859917700 DEMax= 0.00D+00 State 1 2nd order lowering -0.870633173533E-12 norm 4.40D-08 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604248599 Full Convergence on CI vector ITN= 16 MaxIt= 64 E= -458.5604248599 DE=-7.29D-08 Acc= 1.00D-08 Lan= 1 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424860 ( 1) 0.9023031 ( 3)-0.1054873 ( 10)-0.0956689 ( 3816)-0.0757093 ( 1884) 0.0714290 ( 95)-0.0678903 ( 1930)-0.0676455 ( 9)-0.0673175 ( 2039)-0.0642065 ( 103)-0.0634367 ( 2026) 0.0574738 ( 2076) 0.0571509 ( 414)-0.0475212 ( 1910) 0.0474007 ( 4011) 0.0468881 ( 29) 0.0465769 ( 310)-0.0462863 ( 19545) 0.0457230 ( 4019)-0.0441413 ( 25)-0.0434653 ( 16) 0.0433297 ( 5090) 0.0421719 ( 6303)-0.0421277 ( 19495)-0.0418882 ( 19528)-0.0416261 ( 1898) 0.0400761 ( 4095) 0.0393206 ( 2125)-0.0372567 ( 15)-0.0370658 ( 3946)-0.0370429 ( 90098) 0.0366435 ( 2075) 0.0363276 ( 6243)-0.0361898 ( 3804)-0.0359678 ( 19698)-0.0358065 ( 3942) 0.0353652 ( 24202)-0.0341608 ( 19507)-0.0334777 ( 3939)-0.0334475 ( 3947)-0.0333999 ( 1992) 0.0331761 ( 20118) 0.0327846 ( 1978)-0.0313629 ( 5727)-0.0309603 ( 6290)-0.0298291 ( 2136) 0.0298239 ( 3829)-0.0296654 ( 2280) 0.0296652 ( 4084) 0.0294408 ( 19494) 0.0291505 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424932307200 DEMax= 0.00D+00 State 1 2nd order lowering -0.229987051049E-11 norm 7.15D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000005427874982 Eigenvalues at current iteration: Root 1 : -458.560424933226600 Change is -0.000000000919329 DEMax= 9.19D-10 State 1 2nd order lowering -0.155437812692E-11 norm 5.88D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003621203670 Eigenvalues at current iteration: Root 1 : -458.560424933553300 Change is -0.000000000326736 DEMax= 3.27D-10 State 1 2nd order lowering -0.220413450486E-12 norm 2.21D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604249336 Full Convergence on CI vector ITN= 17 MaxIt= 64 E= -458.5604249336 DE=-7.36D-08 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424934 ( 1) 0.9023028 ( 3)-0.1054893 ( 10)-0.0956642 ( 3816)-0.0757022 ( 1884) 0.0714231 ( 95)-0.0678874 ( 1930)-0.0676426 ( 9)-0.0673265 ( 2039)-0.0642032 ( 103)-0.0634305 ( 2026) 0.0574739 ( 2076) 0.0571515 ( 414)-0.0475172 ( 1910) 0.0474080 ( 4011) 0.0468880 ( 29) 0.0465745 ( 310)-0.0462863 ( 19545) 0.0457209 ( 4019)-0.0441377 ( 25)-0.0434617 ( 16) 0.0433355 ( 5090) 0.0421726 ( 6303)-0.0421283 ( 19495)-0.0418855 ( 19528)-0.0416229 ( 1898) 0.0400763 ( 4095) 0.0393210 ( 2125)-0.0372573 ( 15)-0.0370741 ( 3946)-0.0370402 ( 90098) 0.0366416 ( 2075) 0.0363287 ( 6243)-0.0361896 ( 3804)-0.0359676 ( 19698)-0.0358104 ( 3942) 0.0353594 ( 24202)-0.0341620 ( 19507)-0.0334837 ( 3939)-0.0334528 ( 3947)-0.0334046 ( 1992) 0.0331753 ( 20118) 0.0327833 ( 1978)-0.0313689 ( 5727)-0.0309636 ( 6290)-0.0298280 ( 2136) 0.0298234 ( 2280) 0.0296696 ( 3829)-0.0296651 ( 4084) 0.0294405 ( 19494) 0.0291551 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424946133900 DEMax= 0.00D+00 State 1 2nd order lowering -0.322406089018E-12 norm 2.68D-08 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604249461 Full Convergence on CI vector ITN= 18 MaxIt= 64 E= -458.5604249461 DE=-1.26D-08 Acc= 1.00D-08 Lan= 1 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424946 ( 1) 0.9023028 ( 3)-0.1054893 ( 10)-0.0956642 ( 3816)-0.0757022 ( 1884) 0.0714231 ( 95)-0.0678874 ( 1930)-0.0676426 ( 9)-0.0673265 ( 2039)-0.0642032 ( 103)-0.0634305 ( 2026) 0.0574739 ( 2076) 0.0571515 ( 414)-0.0475172 ( 1910) 0.0474080 ( 4011) 0.0468880 ( 29) 0.0465745 ( 310)-0.0462863 ( 19545) 0.0457209 ( 4019)-0.0441377 ( 25)-0.0434617 ( 16) 0.0433355 ( 5090) 0.0421726 ( 6303)-0.0421283 ( 19495)-0.0418855 ( 19528)-0.0416229 ( 1898) 0.0400763 ( 4095) 0.0393210 ( 2125)-0.0372573 ( 15)-0.0370741 ( 3946)-0.0370402 ( 90098) 0.0366416 ( 2075) 0.0363287 ( 6243)-0.0361896 ( 3804)-0.0359676 ( 19698)-0.0358104 ( 3942) 0.0353594 ( 24202)-0.0341620 ( 19507)-0.0334837 ( 3939)-0.0334528 ( 3947)-0.0334046 ( 1992) 0.0331753 ( 20118) 0.0327833 ( 1978)-0.0313689 ( 5727)-0.0309636 ( 6290)-0.0298280 ( 2136) 0.0298234 ( 2280) 0.0296696 ( 3829)-0.0296651 ( 4084) 0.0294405 ( 19494) 0.0291551 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424958618800 DEMax= 0.00D+00 State 1 2nd order lowering -0.603169414430E-12 norm 3.66D-08 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604249586 Full Convergence on CI vector ITN= 19 MaxIt= 64 E= -458.5604249586 DE=-1.25D-08 Acc= 1.00D-08 Lan= 1 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424959 ( 1) 0.9023028 ( 3)-0.1054893 ( 10)-0.0956642 ( 3816)-0.0757022 ( 1884) 0.0714231 ( 95)-0.0678874 ( 1930)-0.0676426 ( 9)-0.0673265 ( 2039)-0.0642032 ( 103)-0.0634305 ( 2026) 0.0574739 ( 2076) 0.0571515 ( 414)-0.0475172 ( 1910) 0.0474080 ( 4011) 0.0468880 ( 29) 0.0465745 ( 310)-0.0462863 ( 19545) 0.0457209 ( 4019)-0.0441377 ( 25)-0.0434617 ( 16) 0.0433355 ( 5090) 0.0421726 ( 6303)-0.0421283 ( 19495)-0.0418855 ( 19528)-0.0416229 ( 1898) 0.0400763 ( 4095) 0.0393210 ( 2125)-0.0372573 ( 15)-0.0370741 ( 3946)-0.0370402 ( 90098) 0.0366416 ( 2075) 0.0363287 ( 6243)-0.0361896 ( 3804)-0.0359676 ( 19698)-0.0358104 ( 3942) 0.0353594 ( 24202)-0.0341620 ( 19507)-0.0334837 ( 3939)-0.0334528 ( 3947)-0.0334046 ( 1992) 0.0331753 ( 20118) 0.0327833 ( 1978)-0.0313689 ( 5727)-0.0309636 ( 6290)-0.0298280 ( 2136) 0.0298234 ( 2280) 0.0296696 ( 3829)-0.0296651 ( 4084) 0.0294405 ( 19494) 0.0291551 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424971024700 DEMax= 0.00D+00 State 1 2nd order lowering -0.106169138277E-11 norm 4.86D-08 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604249710 Full Convergence on CI vector ITN= 20 MaxIt= 64 E= -458.5604249710 DE=-1.24D-08 Acc= 1.00D-08 Lan= 1 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424971 ( 1) 0.9023028 ( 3)-0.1054893 ( 10)-0.0956642 ( 3816)-0.0757022 ( 1884) 0.0714231 ( 95)-0.0678874 ( 1930)-0.0676426 ( 9)-0.0673265 ( 2039)-0.0642032 ( 103)-0.0634305 ( 2026) 0.0574739 ( 2076) 0.0571515 ( 414)-0.0475172 ( 1910) 0.0474080 ( 4011) 0.0468880 ( 29) 0.0465745 ( 310)-0.0462863 ( 19545) 0.0457209 ( 4019)-0.0441377 ( 25)-0.0434617 ( 16) 0.0433355 ( 5090) 0.0421726 ( 6303)-0.0421283 ( 19495)-0.0418855 ( 19528)-0.0416229 ( 1898) 0.0400763 ( 4095) 0.0393210 ( 2125)-0.0372573 ( 15)-0.0370741 ( 3946)-0.0370402 ( 90098) 0.0366416 ( 2075) 0.0363287 ( 6243)-0.0361896 ( 3804)-0.0359676 ( 19698)-0.0358104 ( 3942) 0.0353594 ( 24202)-0.0341620 ( 19507)-0.0334837 ( 3939)-0.0334528 ( 3947)-0.0334046 ( 1992) 0.0331753 ( 20118) 0.0327833 ( 1978)-0.0313689 ( 5727)-0.0309636 ( 6290)-0.0298280 ( 2136) 0.0298234 ( 2280) 0.0296696 ( 3829)-0.0296651 ( 4084) 0.0294405 ( 19494) 0.0291551 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424983333600 DEMax= 0.00D+00 State 1 2nd order lowering -0.169848666643E-11 norm 6.14D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000004520063529 Eigenvalues at current iteration: Root 1 : -458.560424984064400 Change is -0.000000000730779 DEMax= 7.31D-10 State 1 2nd order lowering -0.395376233470E-12 norm 2.96D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604249841 Full Convergence on CI vector ITN= 21 MaxIt= 64 E= -458.5604249841 DE=-1.30D-08 Acc= 1.00D-08 Lan= 2 In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424984 ( 1) 0.9023026 ( 3)-0.1054901 ( 10)-0.0956622 ( 3816)-0.0757004 ( 1884) 0.0714212 ( 95)-0.0678866 ( 1930)-0.0676415 ( 9)-0.0673297 ( 2039)-0.0642017 ( 103)-0.0634279 ( 2026) 0.0574727 ( 2076) 0.0571496 ( 414)-0.0475147 ( 1910) 0.0474097 ( 4011) 0.0468864 ( 29) 0.0465736 ( 310)-0.0462862 ( 19545) 0.0457201 ( 4019)-0.0441369 ( 25)-0.0434617 ( 16) 0.0433379 ( 5090) 0.0421736 ( 6303)-0.0421280 ( 19495)-0.0418835 ( 19528)-0.0416206 ( 1898) 0.0400763 ( 4095) 0.0393200 ( 2125)-0.0372576 ( 15)-0.0370770 ( 3946)-0.0370398 ( 90098) 0.0366408 ( 2075) 0.0363318 ( 6243)-0.0361879 ( 3804)-0.0359676 ( 19698)-0.0358112 ( 3942) 0.0353581 ( 24202)-0.0341625 ( 19507)-0.0334846 ( 3939)-0.0334567 ( 3947)-0.0334035 ( 1992) 0.0331745 ( 20118) 0.0327827 ( 1978)-0.0313723 ( 5727)-0.0309605 ( 6290)-0.0298266 ( 2136) 0.0298243 ( 2280) 0.0296695 ( 3829)-0.0296650 ( 4084) 0.0294404 ( 19494) 0.0291567 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560424992713400 DEMax= 0.00D+00 State 1 2nd order lowering -0.141274817729E-11 norm 5.60D-08 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604249927 Full Convergence on CI vector ITN= 22 MaxIt= 64 E= -458.5604249927 DE=-8.65D-09 Acc= 1.00D-08 Lan= 1 ... Do an extra-iteration for final printing. In Davids. NSec= 119473 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.560424993 ( 1) 0.9023026 ( 3)-0.1054901 ( 10)-0.0956622 ( 3816)-0.0757004 ( 1884) 0.0714212 ( 95)-0.0678866 ( 1930)-0.0676415 ( 9)-0.0673297 ( 2039)-0.0642017 ( 103)-0.0634279 ( 2026) 0.0574727 ( 2076) 0.0571496 ( 414)-0.0475147 ( 1910) 0.0474097 ( 4011) 0.0468864 ( 29) 0.0465736 ( 310)-0.0462862 ( 19545) 0.0457201 ( 4019)-0.0441369 ( 25)-0.0434617 ( 16) 0.0433379 ( 5090) 0.0421736 ( 6303)-0.0421280 ( 19495)-0.0418835 ( 19528)-0.0416206 ( 1898) 0.0400763 ( 4095) 0.0393200 ( 2125)-0.0372576 ( 15)-0.0370770 ( 3946)-0.0370398 ( 90098) 0.0366408 ( 2075) 0.0363318 ( 6243)-0.0361879 ( 3804)-0.0359676 ( 19698)-0.0358112 ( 3942) 0.0353581 ( 24202)-0.0341625 ( 19507)-0.0334846 ( 3939)-0.0334567 ( 3947)-0.0334035 ( 1992) 0.0331745 ( 20118) 0.0327827 ( 1978)-0.0313723 ( 5727)-0.0309605 ( 6290)-0.0298266 ( 2136) 0.0298243 ( 2280) 0.0296695 ( 3829)-0.0296650 ( 4084) 0.0294404 ( 19494) 0.0291567 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 119473 Dim= 119473 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.560425000497800 DEMax= 0.00D+00 State 1 2nd order lowering -0.434219224405E-11 norm 9.82D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000006687445226 Eigenvalues at current iteration: Root 1 : -458.560425002069200 Change is -0.000000001571379 DEMax= 1.57D-09 State 1 2nd order lowering -0.100054038285E-11 norm 4.71D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5604250021 Full Convergence on CI vector ( 1) Eigenvalue -458.560425002 ( 1) 0.9023027 ( 3)-0.1054907 ( 10)-0.0956610 ( 3816)-0.0756987 ( 1884) 0.0714202 ( 95)-0.0678861 ( 1930)-0.0676414 ( 9)-0.0673318 ( 2039)-0.0642021 ( 103)-0.0634285 ( 2026) 0.0574743 ( 2076) 0.0571526 ( 414)-0.0475170 ( 1910) 0.0474120 ( 4011) 0.0468884 ( 29) 0.0465736 ( 310)-0.0462863 ( 19545) 0.0457204 ( 4019)-0.0441363 ( 25)-0.0434600 ( 16) 0.0433381 ( 5090) 0.0421726 ( 6303)-0.0421287 ( 19495)-0.0418845 ( 19528)-0.0416226 ( 1898) 0.0400764 ( 4095) 0.0393215 ( 2125)-0.0372572 ( 15)-0.0370781 ( 3946)-0.0370384 ( 90098) 0.0366412 ( 2075) 0.0363283 ( 6243)-0.0361901 ( 3804)-0.0359674 ( 19698)-0.0358119 ( 3942) 0.0353564 ( 24202)-0.0341622 ( 19507)-0.0334860 ( 3939)-0.0334546 ( 3947)-0.0334069 ( 1992) 0.0331748 ( 20118) 0.0327830 ( 1978)-0.0313716 ( 5727)-0.0309652 ( 6290)-0.0298280 ( 2136) 0.0298229 ( 2280) 0.0296718 ( 3829)-0.0296649 ( 4084) 0.0294403 ( 19494) 0.0291572 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.197515D+01 2 -0.466283D-07 0.195798D+01 3 0.185463D-06 0.409756D-07 0.195299D+01 4 -0.493751D-06 0.380496D-07 -0.210972D-05 0.192797D+01 5 0.301222D-06 0.478302D-07 0.139343D-05 -0.693890D-06 0.190261D+01 6 0.180321D-07 -0.415608D-06 -0.640994D-07 -0.253212D-07 -0.133422D-07 7 0.212604D-07 0.476124D-06 -0.103720D-06 -0.179468D-06 0.174839D-06 8 0.238112D-06 -0.150175D-06 0.438318D-06 0.305374D-06 -0.649770D-06 9 0.628834D-06 0.156544D-06 0.573721D-06 -0.129242D-06 0.324668D-06 10 -0.273667D-07 0.229551D-06 -0.195400D-06 0.185527D-06 0.135129D-06 11 0.180401D-06 0.682816D-06 0.254158D-06 -0.385595D-07 0.944546D-07 12 0.126586D-05 0.147642D-06 0.150474D-05 -0.815446D-06 0.730409D-06 13 -0.807401D-13 0.934204D-14 0.105633D-12 0.271494D-13 -0.107040D-12 14 -0.791869D-14 0.627954D-12 0.614342D-13 -0.109894D-12 -0.243452D-13 15 -0.152099D-12 -0.725059D-15 0.381633D-13 -0.478856D-12 0.156050D-11 16 0.799526D-13 -0.178788D-12 -0.413192D-13 0.263621D-12 0.358671D-13 17 0.252077D-12 -0.682777D-12 0.430398D-14 0.388493D-12 -0.111915D-13 18 -0.734219D-13 0.461305D-13 0.672360D-12 -0.145473D-11 0.211572D-12 19 0.131414D-12 -0.668429D-13 0.115086D-11 -0.639501D-12 0.844399D-12 20 0.488172D-13 -0.830361D-12 0.511408D-13 0.174006D-12 -0.148697D-14 6 7 8 9 10 6 0.189649D+01 7 0.115758D-05 0.132035D+00 8 -0.390351D-07 -0.665697D-07 0.801506D-01 9 -0.194235D-07 0.534266D-07 -0.206360D-06 0.562581D-01 10 -0.679962D-06 -0.102049D-05 -0.616352D-07 -0.263202D-07 0.589553D-01 11 0.309665D-06 0.424563D-06 -0.458673D-07 0.870978D-07 0.243991D-05 12 0.131709D-06 0.101180D-06 0.118645D-06 0.133830D-05 0.132490D-06 13 -0.752322D-12 -0.107000D-12 0.216781D-13 0.413544D-13 0.176299D-13 14 0.705955D-12 0.168564D-12 0.441078D-13 0.497820D-13 0.246035D-12 15 0.854239D-13 -0.546812D-13 -0.124352D-13 -0.824118D-12 -0.369477D-13 16 -0.176739D-11 -0.142425D-12 0.626773D-13 0.554630D-13 0.367712D-12 17 0.866818D-12 0.494162D-13 0.247532D-13 -0.383077D-13 -0.295712D-12 18 0.683980D-13 -0.105045D-13 0.287011D-13 0.529510D-12 0.567055D-13 19 0.420126D-13 -0.776736D-13 -0.451694D-13 0.254031D-11 0.211999D-13 20 -0.853792D-12 -0.598796D-12 0.933896D-13 0.251581D-12 0.211797D-11 11 12 13 14 15 11 0.363648D-01 12 0.213309D-07 0.226992D-01 13 -0.185279D-12 0.114379D-12 0.303192D-04 14 -0.154088D-12 0.964195D-13 0.169724D-04 0.380922D-04 15 -0.347254D-13 0.292377D-12 -0.473311D-08 0.450468D-07 0.395869D-04 16 0.937943D-12 0.203022D-12 0.846812D-05 -0.794995D-05 -0.200564D-07 17 -0.363242D-12 0.242611D-13 -0.263599D-05 -0.111180D-04 0.884826D-08 18 0.121543D-13 -0.515614D-12 0.169601D-07 0.146902D-07 0.134130D-04 19 -0.195881D-12 -0.303670D-11 -0.120180D-08 0.460633D-07 0.538736D-05 20 0.133209D-11 0.121974D-12 -0.186192D-04 -0.278461D-04 -0.144286D-06 16 17 18 19 20 16 0.432261D-04 17 -0.197124D-05 0.312051D-04 18 -0.297936D-08 -0.189308D-07 0.329389D-04 19 -0.440288D-07 -0.285930D-07 0.103054D-04 0.353346D-04 20 0.121541D-04 0.243831D-04 -0.414313D-07 -0.815194D-07 0.941364D-04 MCSCF converged. Leave Link 510 at Sun Mar 13 13:38:44 2011, MaxMem= 419430400 cpu: 858.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972445 0.530016 -0.059779 -0.022879 -0.061543 0.462014 2 C 0.530016 4.991689 0.425991 -0.018825 -0.021346 -0.071719 3 C -0.059779 0.425991 5.278738 0.477255 -0.050233 -0.021037 4 C -0.022879 -0.018825 0.477255 4.948991 0.430599 -0.068632 5 C -0.061543 -0.021346 -0.050233 0.430599 4.941672 0.553519 6 C 0.462014 -0.071719 -0.021037 -0.068632 0.553519 4.993496 7 H 0.378271 -0.024902 0.003018 0.000176 0.001983 -0.026018 8 C 0.003960 -0.048112 0.426207 -0.018913 0.002761 0.000804 9 C 0.000120 0.002758 -0.050228 0.430918 -0.012681 0.001207 10 H 0.002360 0.000147 0.002663 -0.032536 0.382324 -0.025050 11 H -0.029492 0.002892 0.000160 0.002901 -0.028349 0.386471 12 C 0.000004 0.000804 -0.021088 -0.068619 0.001207 -0.000088 13 C -0.000151 0.003945 -0.059751 -0.022896 0.000121 0.000004 14 H 0.000004 -0.000108 0.002666 -0.032501 0.001351 0.000045 15 H 0.000000 -0.000005 0.000159 0.002904 -0.000071 0.000001 16 H 0.000002 -0.000181 0.003018 0.000175 0.000003 0.000000 17 C 0.001307 -0.097516 -0.086007 0.002521 -0.000315 -0.000144 18 C -0.001341 0.387768 -0.086081 0.002516 0.000592 0.001294 19 H 0.000831 -0.025160 0.002199 -0.000086 -0.000003 0.000023 20 H -0.000063 0.002467 0.002199 -0.000086 0.000002 0.000001 7 8 9 10 11 12 1 C 0.378271 0.003960 0.000120 0.002360 -0.029492 0.000004 2 C -0.024902 -0.048112 0.002758 0.000147 0.002892 0.000804 3 C 0.003018 0.426207 -0.050228 0.002663 0.000160 -0.021088 4 C 0.000176 -0.018913 0.430918 -0.032536 0.002901 -0.068619 5 C 0.001983 0.002761 -0.012681 0.382324 -0.028349 0.001207 6 C -0.026018 0.000804 0.001207 -0.025050 0.386471 -0.000088 7 H 0.474023 -0.000181 0.000003 -0.000091 -0.001050 0.000000 8 C -0.000181 4.992318 -0.021421 -0.000108 -0.000005 -0.071677 9 C 0.000003 -0.021421 4.942014 0.001353 -0.000071 0.553241 10 H -0.000091 -0.000108 0.001353 0.476941 -0.001603 0.000045 11 H -0.001050 -0.000005 -0.000071 -0.001603 0.484258 0.000001 12 C 0.000000 -0.071677 0.553241 0.000045 0.000001 4.993479 13 C 0.000002 0.529741 -0.061556 0.000004 0.000000 0.462325 14 H 0.000000 0.000147 0.382319 0.001890 -0.000001 -0.025064 15 H 0.000000 0.002892 -0.028372 -0.000001 0.000000 0.386474 16 H 0.000000 -0.024937 0.001986 0.000000 0.000000 -0.025997 17 C 0.000058 0.387790 0.000593 0.000002 0.000002 0.001295 18 C 0.000295 -0.097540 -0.000315 0.000002 -0.000064 -0.000144 19 H 0.000716 0.002466 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.025162 -0.000003 0.000000 0.000000 0.000023 13 14 15 16 17 18 1 C -0.000151 0.000004 0.000000 0.000002 0.001307 -0.001341 2 C 0.003945 -0.000108 -0.000005 -0.000181 -0.097516 0.387768 3 C -0.059751 0.002666 0.000159 0.003018 -0.086007 -0.086081 4 C -0.022896 -0.032501 0.002904 0.000175 0.002521 0.002516 5 C 0.000121 0.001351 -0.000071 0.000003 -0.000315 0.000592 6 C 0.000004 0.000045 0.000001 0.000000 -0.000144 0.001294 7 H 0.000002 0.000000 0.000000 0.000000 0.000058 0.000295 8 C 0.529741 0.000147 0.002892 -0.024937 0.387790 -0.097540 9 C -0.061556 0.382319 -0.028372 0.001986 0.000593 -0.000315 10 H 0.000004 0.001890 -0.000001 0.000000 0.000002 0.000002 11 H 0.000000 -0.000001 0.000000 0.000000 0.000002 -0.000064 12 C 0.462325 -0.025064 0.386474 -0.025997 0.001295 -0.000144 13 C 4.972056 0.002361 -0.029462 0.378287 -0.001328 0.001307 14 H 0.002361 0.476921 -0.001603 -0.000091 0.000002 0.000002 15 H -0.029462 -0.001603 0.484239 -0.001052 -0.000064 0.000002 16 H 0.378287 -0.000091 -0.001052 0.474015 0.000294 0.000058 17 C -0.001328 0.000002 -0.000064 0.000294 4.963724 0.591578 18 C 0.001307 0.000002 0.000002 0.000058 0.591578 4.963767 19 H -0.000063 0.000000 0.000000 -0.000001 -0.019437 0.377412 20 H 0.000832 0.000000 0.000001 0.000717 0.377415 -0.019440 19 20 1 C 0.000831 -0.000063 2 C -0.025160 0.002467 3 C 0.002199 0.002199 4 C -0.000086 -0.000086 5 C -0.000003 0.000002 6 C 0.000023 0.000001 7 H 0.000716 -0.000001 8 C 0.002466 -0.025162 9 C 0.000002 -0.000003 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000023 13 C -0.000063 0.000832 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H -0.000001 0.000717 17 C -0.019437 0.377415 18 C 0.377412 -0.019440 19 H 0.462446 0.000024 20 H 0.000024 0.462456 Mulliken atomic charges: 1 1 C -0.176087 2 C -0.040603 3 C -0.190070 4 C -0.012983 5 C -0.141594 6 C -0.186190 7 H 0.193696 8 C -0.041031 9 C -0.141867 10 H 0.191656 11 H 0.183950 12 C -0.186221 13 C -0.175780 14 H 0.191659 15 H 0.183958 16 H 0.193702 17 C -0.121771 18 C -0.121670 19 H 0.198628 20 H 0.198617 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017608 2 C -0.040603 3 C -0.190070 4 C -0.012983 5 C 0.050062 6 C -0.002240 7 H 0.000000 8 C -0.041031 9 C 0.049792 10 H 0.000000 11 H 0.000000 12 C -0.002263 13 C 0.017923 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.076846 18 C 0.076958 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1632.1540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0293 Z= 0.0000 Tot= 0.0293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9299 YY= -60.6777 ZZ= -74.7305 XY= -0.0082 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1828 YY= 4.4350 ZZ= -9.6178 XY= -0.0082 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0538 YYY= -1.8891 ZZZ= 0.0000 XYY= -0.0538 XXY= 1.1078 XXZ= 0.0000 XZZ= -0.0026 YZZ= -0.2726 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.7539 YYYY= -893.1146 ZZZZ= -77.4712 XXXY= 1.0167 XXXZ= 0.0000 YYYX= 1.0618 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -328.7982 XXZZ= -235.5306 YYZZ= -196.8338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4356 N-N= 6.155964680897D+02 E-N=-2.300370361103D+03 KE= 4.594575935466D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Mar 13 13:38:44 2011, MaxMem= 419430400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-28-15-1\SP\CASSCF\4-31G\C12H8\SLI1\13-Mar-2011\2\\#p cas( 12,20,rasscf(2,4,2,12))/4-31g guess=(read,alter) geom=check nosymm\\RA SSCF(12,4+4+12)[2,2]/4-31G orbital switch according to HF opt calculat ion\\0,1\C,0,2.372338905,0.2989402354,0.0000000131\C,0,1.1675702163,0. 9281573885,0.0000000019\C,0,0.0014560323,0.1376692417,-0.000000001\C,0 ,-0.0142577881,-1.2382797826,-0.0000000019\C,0,1.2564937686,-1.8752190 806,0.0000000113\C,0,2.3963379479,-1.1236246164,-0.0000000019\H,0,3.29 90247695,0.8387098375,-0.0000000005\C,0,-1.1458997764,0.9541172913,-0. 0000000008\C,0,-1.2987150563,-1.8460438804,-0.0000000134\H,0,1.3187999 154,-2.9462233906,0.0000000087\H,0,3.348890682,-1.6154690796,0.0000000 044\C,0,-2.4213904291,-1.0686647617,0.0000000029\C,0,-2.3649806305,0.3 525367146,-0.0000000186\H,0,-1.3857028072,-2.915329738,-0.0000000066\H ,0,-3.3846543881,-1.5391459645,0.0000000043\H,0,-3.2788379692,0.913703 6498,-0.0000000116\C,0,-0.6445608916,2.345718397,0.0000000353\C,0,0.69 76478448,2.3306514436,-0.0000000294\H,0,1.3369073862,3.1871972813,-0.0 00000041\H,0,-1.2644019115,3.2164040136,0.0000000449\\31,35\45,51\46,5 6\\Version=EM64L-GDVRevH.01\HF=-458.560425\RMSD=0.000e+00\Dipole=0.000 0097,-0.011521,0.\Quadrupole=3.8532886,3.2972893,-7.1505779,-0.0060615 ,0.,0.\PG=C01 [X(C12H8)]\\@ The archive entry for this job was punched. MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 14 minutes 19.3 seconds. File lengths (MBytes): RWF= 344 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sun Mar 13 13:38:44 2011.