Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2536682.cx1/Gau-16006.inp -scrdir=/tmp/pbs.2536682.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 16007. 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 7-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_fc1_conic_gdv_2.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- #p oniom(casscf(6,6)/6-31g(d):am1) opt=conical Guess=read nosymm ---------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=2,8=2,9=2,10=2/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; Leave Link 1 at Thu May 7 15:14:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------------------------------------------------ essai oniom 3 --- > calcul des orbitale en vue du cass ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 2.4384 4.60353 1.44609 L H 38 0. 0. H 0 2.02067 3.80684 2.11998 L H 0 1.56464 5.08837 0.92987 L C 0 3.31403 3.94345 0.38929 L H 0 3.58438 4.70505 -0.38928 L H 0 2.69957 3.15348 -0.11907 L C 0 4.57752 3.31021 0.94465 L H 0 4.42512 3.0581 2.0277 L H 0 4.781 2.34786 0.40565 L C 0 5.77895 4.22323 0.80053 L H 0 5.51273 5.23495 1.21338 L H 0 6.01111 4.36622 -0.28762 L C 0 7.00966 3.69629 1.51263 L H 0 7.58858 3.03576 0.81534 L H 0 6.70906 3.06365 2.38898 L C 0 7.90362 4.82648 1.99355 L H 0 8.94865 4.4423 2.12755 L H 0 7.94663 5.62498 1.20668 L C 0 7.40984 5.40865 3.30376 L H 0 6.29328 5.29011 3.36803 L H 0 7.84876 4.82859 4.15771 L C 0 7.7507 6.87708 3.46278 L H 0 8.86356 6.9886 3.54712 L H 0 7.42948 7.43872 2.54565 L C 0 7.08758 7.48396 4.6866 L H 0 6.88083 6.67988 5.44157 L H 0 7.79456 8.2133 5.1643 L C 0 5.79916 8.23739 4.39382 L H 31 0. 0. H 0 5.36145 8.5982 5.365 L H 0 6.03775 9.14977 3.78229 L C 0 5.23228 7.23754 3.55995 H C 0 4.26521 6.28272 4.29747 H C 0 4.45713 7.66061 2.32148 H C 0 3.43906 5.38139 3.59692 H H 0 4.50113 6.07811 5.32709 H C 0 3.65088 6.77743 1.63292 H H 0 4.8628 8.5271 1.82913 H C 0 3.16389 5.61049 2.24083 H H 0 3.05558 4.50058 4.08159 H H 0 3.42985 6.97239 0.59813 H NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. 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 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu May 7 15:14:32 2009, MaxMem= 157286400 cpu: 0.3 (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) 1.124 estimate D2E/DX2 ! ! R2 R(1,3) 1.1247 estimate D2E/DX2 ! ! R3 R(1,4) 1.5229 estimate D2E/DX2 ! ! R4 R(1,38) 1.4737 estimate D2E/DX2 ! ! R5 R(4,5) 1.1222 estimate D2E/DX2 ! ! R6 R(4,6) 1.1225 estimate D2E/DX2 ! ! R7 R(4,7) 1.5185 estimate D2E/DX2 ! ! R8 R(7,8) 1.1224 estimate D2E/DX2 ! ! R9 R(7,9) 1.1216 estimate D2E/DX2 ! ! R10 R(7,10) 1.5158 estimate D2E/DX2 ! ! R11 R(10,11) 1.1247 estimate D2E/DX2 ! ! R12 R(10,12) 1.1218 estimate D2E/DX2 ! ! R13 R(10,13) 1.5164 estimate D2E/DX2 ! ! R14 R(13,14) 1.1215 estimate D2E/DX2 ! ! R15 R(13,15) 1.1219 estimate D2E/DX2 ! ! R16 R(13,16) 1.5191 estimate D2E/DX2 ! ! R17 R(16,17) 1.1215 estimate D2E/DX2 ! ! R18 R(16,18) 1.1219 estimate D2E/DX2 ! ! R19 R(16,19) 1.5164 estimate D2E/DX2 ! ! R20 R(19,20) 1.1247 estimate D2E/DX2 ! ! R21 R(19,21) 1.1218 estimate D2E/DX2 ! ! R22 R(19,22) 1.5158 estimate D2E/DX2 ! ! R23 R(22,23) 1.1216 estimate D2E/DX2 ! ! R24 R(22,24) 1.1224 estimate D2E/DX2 ! ! R25 R(22,25) 1.5185 estimate D2E/DX2 ! ! R26 R(25,26) 1.1222 estimate D2E/DX2 ! ! R27 R(25,27) 1.1225 estimate D2E/DX2 ! ! R28 R(25,28) 1.521 estimate D2E/DX2 ! ! R29 R(28,29) 1.1247 estimate D2E/DX2 ! ! R30 R(28,30) 1.124 estimate D2E/DX2 ! ! R31 R(28,31) 1.42 estimate D2E/DX2 ! ! R32 R(31,32) 1.5462 estimate D2E/DX2 ! ! R33 R(31,33) 1.5211 estimate D2E/DX2 ! ! R34 R(32,34) 1.4091 estimate D2E/DX2 ! ! R35 R(32,35) 1.0759 estimate D2E/DX2 ! ! R36 R(33,36) 1.3799 estimate D2E/DX2 ! ! R37 R(33,37) 1.076 estimate D2E/DX2 ! ! R38 R(34,38) 1.4026 estimate D2E/DX2 ! ! R39 R(34,39) 1.076 estimate D2E/DX2 ! ! R40 R(36,38) 1.403 estimate D2E/DX2 ! ! R41 R(36,40) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.9781 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8149 estimate D2E/DX2 ! ! A3 A(2,1,38) 110.1169 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3622 estimate D2E/DX2 ! ! A5 A(3,1,38) 109.5974 estimate D2E/DX2 ! ! A6 A(4,1,38) 112.788 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0139 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.7316 estimate D2E/DX2 ! ! A9 A(1,4,7) 113.9144 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1747 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.6522 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.1252 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4877 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.4504 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.9336 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1947 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.551 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.1056 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.6213 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4526 estimate D2E/DX2 ! ! A21 A(7,10,13) 112.9122 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.8816 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4104 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.3806 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.3699 estimate D2E/DX2 ! ! A26 A(10,13,15) 110.2016 estimate D2E/DX2 ! ! A27 A(10,13,16) 111.5768 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.9698 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.3449 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.2638 estimate D2E/DX2 ! ! A31 A(13,16,17) 109.3493 estimate D2E/DX2 ! ! A32 A(13,16,18) 109.2711 estimate D2E/DX2 ! ! A33 A(13,16,19) 111.5639 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.9725 estimate D2E/DX2 ! ! A35 A(17,16,19) 109.3736 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.197 estimate D2E/DX2 ! ! A37 A(16,19,20) 109.4022 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.3791 estimate D2E/DX2 ! ! A39 A(16,19,22) 112.9131 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.8848 estimate D2E/DX2 ! ! A41 A(20,19,22) 108.6241 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.4556 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.1063 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.5524 estimate D2E/DX2 ! ! A45 A(19,22,25) 111.9322 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.1971 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4483 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.4868 estimate D2E/DX2 ! ! A49 A(22,25,26) 109.6521 estimate D2E/DX2 ! ! A50 A(22,25,27) 109.1244 estimate D2E/DX2 ! ! A51 A(22,25,28) 114.3788 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.1757 estimate D2E/DX2 ! ! A53 A(26,25,28) 109.1709 estimate D2E/DX2 ! ! A54 A(27,25,28) 107.0728 estimate D2E/DX2 ! ! A55 A(25,28,29) 108.8059 estimate D2E/DX2 ! ! A56 A(25,28,30) 109.0882 estimate D2E/DX2 ! ! A57 A(25,28,31) 95.8779 estimate D2E/DX2 ! ! A58 A(29,28,30) 106.9783 estimate D2E/DX2 ! ! A59 A(29,28,31) 125.2815 estimate D2E/DX2 ! ! A60 A(30,28,31) 109.6827 estimate D2E/DX2 ! ! A61 A(28,31,32) 113.8528 estimate D2E/DX2 ! ! A62 A(28,31,33) 119.0601 estimate D2E/DX2 ! ! A63 A(32,31,33) 103.968 estimate D2E/DX2 ! ! A64 A(31,32,34) 121.6367 estimate D2E/DX2 ! ! A65 A(31,32,35) 115.8956 estimate D2E/DX2 ! ! A66 A(34,32,35) 118.8593 estimate D2E/DX2 ! ! A67 A(31,33,36) 121.7372 estimate D2E/DX2 ! ! A68 A(31,33,37) 113.8539 estimate D2E/DX2 ! ! A69 A(36,33,37) 120.4879 estimate D2E/DX2 ! ! A70 A(32,34,38) 119.4201 estimate D2E/DX2 ! ! A71 A(32,34,39) 120.5714 estimate D2E/DX2 ! ! A72 A(38,34,39) 119.954 estimate D2E/DX2 ! ! A73 A(33,36,38) 121.2596 estimate D2E/DX2 ! ! A74 A(33,36,40) 118.9442 estimate D2E/DX2 ! ! A75 A(38,36,40) 119.7444 estimate D2E/DX2 ! ! A76 A(1,38,34) 120.4224 estimate D2E/DX2 ! ! A77 A(1,38,36) 120.3646 estimate D2E/DX2 ! ! A78 A(34,38,36) 119.124 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 170.0597 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 54.0777 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -67.125 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 54.0749 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -61.9071 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 176.8902 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -67.4433 estimate D2E/DX2 ! ! D8 D(38,1,4,6) 176.5747 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 55.372 estimate D2E/DX2 ! ! D10 D(2,1,38,34) 10.2774 estimate D2E/DX2 ! ! D11 D(2,1,38,36) -173.184 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 127.6973 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -55.764 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -111.4869 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 65.0518 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 24.2815 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 141.5094 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -97.3989 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 146.7471 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -96.0249 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 25.0668 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -96.1426 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 21.0854 estimate D2E/DX2 ! ! D24 D(6,4,7,10) 142.1771 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 50.6717 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -65.6874 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 172.2154 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -70.9722 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 172.6687 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 50.5715 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 171.9627 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 55.6036 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -66.4937 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 88.9698 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -28.3542 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -149.9246 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -149.9335 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 92.7425 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -28.8279 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -33.1679 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -150.4918 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 87.9377 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -157.332 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -40.5544 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 81.5485 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -36.2118 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 80.5658 estimate D2E/DX2 ! ! D48 D(14,13,16,19) -157.3313 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 80.5558 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -162.6666 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -40.5636 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -29.077 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 87.6869 estimate D2E/DX2 ! ! D54 D(13,16,19,22) -150.1722 estimate D2E/DX2 ! ! D55 D(17,16,19,20) -150.1824 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -33.4185 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 88.7225 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 92.4909 estimate D2E/DX2 ! ! D59 D(18,16,19,21) -150.7452 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -28.6042 estimate D2E/DX2 ! ! D61 D(16,19,22,23) -66.4762 estimate D2E/DX2 ! ! D62 D(16,19,22,24) 50.5931 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 172.2358 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 171.9879 estimate D2E/DX2 ! ! D65 D(20,19,22,24) -70.9428 estimate D2E/DX2 ! ! D66 D(20,19,22,25) 50.7 estimate D2E/DX2 ! ! D67 D(21,19,22,23) 55.6218 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 172.691 estimate D2E/DX2 ! ! D69 D(21,19,22,25) -65.6662 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 25.178 estimate D2E/DX2 ! ! D71 D(19,22,25,27) 142.2889 estimate D2E/DX2 ! ! D72 D(19,22,25,28) -97.8238 estimate D2E/DX2 ! ! D73 D(23,22,25,26) -95.9124 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 21.1986 estimate D2E/DX2 ! ! D75 D(23,22,25,28) 141.0859 estimate D2E/DX2 ! ! D76 D(24,22,25,26) 146.8584 estimate D2E/DX2 ! ! D77 D(24,22,25,27) -96.0306 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 23.8567 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 177.017 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -66.6064 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 46.5921 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 53.7554 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 170.1321 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -76.6695 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -61.9554 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 54.4212 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 167.6197 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 95.7206 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -141.0749 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -22.3024 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 100.9021 estimate D2E/DX2 ! ! D92 D(30,28,31,32) -151.5749 estimate D2E/DX2 ! ! D93 D(30,28,31,33) -28.3704 estimate D2E/DX2 ! ! D94 D(28,31,32,34) 168.9564 estimate D2E/DX2 ! ! D95 D(28,31,32,35) -32.7207 estimate D2E/DX2 ! ! D96 D(33,31,32,34) 37.8659 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -163.8112 estimate D2E/DX2 ! ! D98 D(28,31,33,36) -166.0324 estimate D2E/DX2 ! ! D99 D(28,31,33,37) 36.1829 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -38.0847 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 164.1306 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -19.9733 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 157.3394 estimate D2E/DX2 ! ! D104 D(35,32,34,38) -177.6764 estimate D2E/DX2 ! ! D105 D(35,32,34,39) -0.3636 estimate D2E/DX2 ! ! D106 D(31,33,36,38) 20.6699 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -156.7066 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 177.0121 estimate D2E/DX2 ! ! D109 D(37,33,36,40) -0.3645 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 172.6908 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -3.8905 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -4.6388 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 178.7799 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -172.7754 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 3.8079 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 4.5804 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -178.8363 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:14:32 2009, MaxMem= 157286400 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 2.438398 4.603535 1.446087 2 1 0 2.020669 3.806841 2.119983 3 1 0 1.564638 5.088371 0.929869 4 6 0 3.314030 3.943445 0.389290 5 1 0 3.584379 4.705053 -0.389281 6 1 0 2.699570 3.153485 -0.119072 7 6 0 4.577518 3.310210 0.944654 8 1 0 4.425122 3.058103 2.027696 9 1 0 4.780995 2.347863 0.405654 10 6 0 5.778946 4.223227 0.800534 11 1 0 5.512725 5.234946 1.213375 12 1 0 6.011110 4.366215 -0.287617 13 6 0 7.009661 3.696294 1.512628 14 1 0 7.588584 3.035757 0.815342 15 1 0 6.709064 3.063651 2.388981 16 6 0 7.903617 4.826480 1.993550 17 1 0 8.948652 4.442296 2.127550 18 1 0 7.946627 5.624976 1.206684 19 6 0 7.409836 5.408652 3.303756 20 1 0 6.293275 5.290111 3.368030 21 1 0 7.848762 4.828586 4.157713 22 6 0 7.750705 6.877079 3.462777 23 1 0 8.863562 6.988595 3.547120 24 1 0 7.429483 7.438715 2.545653 25 6 0 7.087576 7.483957 4.686597 26 1 0 6.880832 6.679877 5.441567 27 1 0 7.794562 8.213303 5.164295 28 6 0 5.799161 8.237395 4.393817 29 1 0 5.361452 8.598202 5.364997 30 1 0 6.037749 9.149773 3.782291 31 6 0 5.232283 7.237539 3.559949 32 6 0 4.265206 6.282722 4.297471 33 6 0 4.457125 7.660606 2.321484 34 6 0 3.439064 5.381387 3.596924 35 1 0 4.501131 6.078114 5.327092 36 6 0 3.650875 6.777430 1.632915 37 1 0 4.862797 8.527096 1.829134 38 6 0 3.163893 5.610494 2.240833 39 1 0 3.055582 4.500581 4.081594 40 1 0 3.429852 6.972394 0.598125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123991 0.000000 3 H 1.124724 1.807389 0.000000 4 C 1.522915 2.164888 2.159503 0.000000 5 H 2.166138 3.090045 2.442630 1.122189 0.000000 6 H 2.149553 2.429228 2.476314 1.122510 1.806450 7 C 2.549502 2.857537 3.498503 1.518492 2.170552 8 H 2.583351 2.520024 3.675538 2.168578 3.043201 9 H 3.414428 3.561873 4.257950 2.167518 2.760463 10 C 3.423541 4.004868 4.304137 2.514599 2.542428 11 H 3.147113 3.880190 3.960966 2.679804 2.562774 12 H 3.978231 4.693938 4.666358 2.812682 2.452380 13 C 4.660897 5.027041 5.650289 3.870486 4.045666 14 H 5.420349 5.770471 6.365082 4.390584 4.502369 15 H 4.636688 4.754549 5.717833 4.037209 4.491837 16 C 5.497094 5.971995 6.432935 4.941428 4.934414 17 H 6.547809 6.957069 7.508363 5.917716 5.931181 18 H 5.607249 6.265517 6.410488 4.995662 4.735248 19 C 5.367899 5.745454 6.316982 5.236083 5.363552 20 H 4.361803 4.691788 5.324034 4.422929 4.668811 21 H 6.056038 6.258033 7.069419 5.962238 6.235012 22 C 6.120184 6.637979 6.919720 6.143014 6.075716 23 H 7.168374 7.680199 7.983429 7.074047 6.969906 24 H 5.844503 6.528933 6.521601 5.814101 5.556219 25 C 6.357090 6.766257 7.096103 6.726197 6.764557 26 H 6.325368 6.550453 7.151939 6.762813 6.983217 27 H 7.452784 7.875442 8.155214 7.817130 7.802286 28 C 5.760970 6.251170 6.312406 6.375745 6.345134 29 H 6.313435 6.681922 6.812127 7.114518 7.171214 30 H 6.251516 6.888187 6.681319 6.785054 6.570888 31 C 4.383170 4.915044 4.998786 4.958208 4.972473 32 C 3.779853 3.988657 4.478871 4.653045 4.991814 33 C 3.766598 4.563817 4.113328 4.342502 4.104294 34 C 2.496495 2.583098 3.272998 3.517418 4.045785 35 H 4.635887 4.647249 5.379419 5.508894 5.950013 36 C 2.496162 3.423333 2.774811 3.113124 2.896281 37 H 4.628041 5.517526 4.848851 5.047939 4.600405 38 C 1.473747 2.138862 2.132805 2.495958 2.813207 39 H 2.708766 2.323841 3.535786 3.743034 4.506679 40 H 2.704351 3.784518 2.671820 3.038348 2.477839 6 7 8 9 10 6 H 0.000000 7 C 2.163970 0.000000 8 H 2.755946 1.122391 0.000000 9 H 2.292748 1.121622 1.806130 0.000000 10 C 3.387120 1.515850 2.167090 2.160747 0.000000 11 H 3.744561 2.156718 2.566056 3.085950 1.124672 12 H 3.530640 2.165369 3.096319 2.463240 1.121792 13 C 4.640471 2.527247 2.711535 2.830302 1.516376 14 H 4.978900 3.026312 3.387889 2.919520 2.164508 15 H 4.730163 2.586573 2.312347 2.857164 2.175523 16 C 5.860392 3.802919 3.902339 4.291355 2.510265 17 H 6.764567 4.667727 4.731626 4.972016 3.443254 18 H 5.949580 4.096059 4.434399 4.626267 2.613178 19 C 6.244048 4.241562 4.007733 4.967719 3.214211 20 H 5.444242 3.568835 3.204427 4.440663 2.827510 21 H 6.900075 4.830140 4.403736 5.444550 3.990144 22 C 7.225563 5.397464 5.263415 6.219242 4.244797 23 H 8.132886 6.218804 6.120226 6.933437 4.970498 24 H 6.916360 5.267016 5.337062 6.124611 4.013611 25 C 7.816779 6.141880 5.809182 7.072924 5.238927 26 H 7.799942 6.073067 5.549980 6.966784 5.365489 27 H 8.914857 7.224615 6.911401 8.132013 6.247065 28 C 7.471263 6.137287 5.857609 7.185311 5.387545 29 H 8.173468 6.936631 6.535058 7.999922 6.336326 30 H 7.894273 6.654694 6.541224 7.697213 5.764435 31 C 6.052217 4.763654 4.524046 5.836280 4.123019 32 C 5.634642 4.491631 3.946596 5.558362 4.331454 33 C 5.418436 4.564658 4.611981 5.656901 3.984479 34 C 4.395341 3.552519 2.971941 4.602961 3.825726 35 H 6.438927 5.183907 4.473506 6.181719 5.056001 36 C 4.136111 3.654310 3.819516 4.733329 3.427170 37 H 6.111526 5.299018 5.490070 6.341601 4.518920 38 C 3.438261 2.994949 2.854965 4.077703 3.292032 39 H 4.425721 3.684245 2.859175 4.596061 4.273054 40 H 3.953701 3.853416 4.284380 4.821713 3.621758 11 12 13 14 15 11 H 0.000000 12 H 1.804455 0.000000 13 C 2.167445 2.164897 0.000000 14 H 3.050255 2.339885 1.121458 0.000000 15 H 2.743683 3.057448 1.121869 1.802962 0.000000 16 C 2.547917 2.999525 1.519133 2.166589 2.165846 17 H 3.642747 3.803679 2.166641 2.355849 2.642870 18 H 2.464964 2.750207 2.165946 2.642990 3.080548 19 C 2.828232 3.992627 2.510070 3.443078 2.612838 20 H 2.292344 3.781132 2.548721 3.643646 2.467497 21 H 3.780387 4.832361 2.997107 3.801759 2.746328 22 C 3.572809 4.836950 3.803895 4.668078 4.096375 23 H 4.444070 5.451474 4.291311 4.971228 4.624752 24 H 3.210222 4.413554 3.905010 4.733427 4.436748 25 C 4.427356 5.968408 4.942321 5.918117 4.996140 26 H 4.673024 6.239631 4.935071 5.931482 4.735491 27 H 5.448592 6.906818 5.861238 6.764821 5.949755 28 C 4.383145 6.078386 5.512546 6.562359 5.622714 29 H 5.345123 7.091108 6.448724 7.523315 6.426818 30 H 4.711778 6.280708 5.986353 6.970586 6.279559 31 C 3.097650 4.863624 4.459934 5.544366 4.579671 32 C 3.487949 5.267277 4.687963 5.806276 4.469585 33 C 2.868104 4.480546 4.783875 5.784784 5.119354 34 C 3.162724 4.768192 4.464638 5.518849 4.186159 35 H 4.319366 6.060989 5.149362 6.256532 4.753362 36 C 2.453927 3.882410 4.559530 5.493095 4.869939 37 H 3.411718 4.807514 5.295833 6.213895 5.794080 38 C 2.591084 4.005987 4.357106 5.314055 4.367676 39 H 3.847535 5.276666 4.783430 5.776004 4.275235 40 H 2.781298 3.773540 4.938034 5.730562 5.407279 16 17 18 19 20 16 C 0.000000 17 H 1.121451 0.000000 18 H 1.121875 1.802992 0.000000 19 C 1.516372 2.164546 2.175466 0.000000 20 H 2.167337 3.051001 2.741737 1.124674 0.000000 21 H 2.164859 2.341055 3.058167 1.121773 1.804479 22 C 2.527245 3.024248 2.587683 1.515835 2.156744 23 H 2.830162 2.916515 2.859697 2.160733 3.085984 24 H 2.711714 3.385441 2.312991 2.167086 2.565886 25 C 3.870479 4.389080 4.037768 2.514556 2.680017 26 H 4.045985 4.501706 4.492546 2.542852 2.564416 27 H 4.640699 4.977373 4.731305 3.387578 3.745061 28 C 4.671655 5.427526 4.646952 3.432826 3.159568 29 H 5.661726 6.373431 5.728418 4.314837 3.974876 30 H 5.037055 5.776839 4.764636 4.013428 3.890231 31 C 3.924645 4.865855 3.937750 2.855206 2.225986 32 C 4.546067 5.479999 4.851645 3.411769 2.441762 33 C 4.474161 5.528919 4.190846 3.841179 3.175839 34 C 4.776082 5.778972 5.107906 3.981673 2.864829 35 H 4.925038 5.717815 5.390226 3.605916 2.769594 36 C 4.692769 5.810676 4.468032 4.335326 3.493568 37 H 4.792513 5.785227 4.280158 4.287961 3.859085 38 C 4.810490 5.902623 4.893283 4.381618 3.341594 39 H 5.288628 6.208861 5.783744 4.515435 3.408106 40 H 5.154292 6.260806 4.752593 5.060237 4.324539 21 22 23 24 25 21 H 0.000000 22 C 2.165381 0.000000 23 H 2.463388 1.121606 0.000000 24 H 3.096337 1.122379 1.806136 0.000000 25 C 2.812493 1.518478 2.167468 2.168545 0.000000 26 H 2.452029 2.170525 2.759611 3.043546 1.122171 27 H 3.531636 2.163927 2.293017 2.755096 1.122484 28 C 3.984544 2.554568 3.415692 2.590666 1.520987 29 H 4.674853 3.505601 4.261489 3.683729 2.163625 30 H 4.700358 2.863817 3.565279 2.528619 2.166760 31 C 3.606430 2.545942 3.639825 2.428365 2.184530 32 C 3.869873 3.632998 4.712341 3.797082 3.091950 33 C 4.784901 3.572693 4.622821 2.989047 3.541784 34 C 4.479454 4.565670 5.657807 4.610988 4.349693 35 H 3.759708 3.830633 4.798758 4.261793 3.012694 36 C 5.272082 4.490761 5.557057 3.943129 4.651351 37 H 5.293132 3.705585 4.617855 2.878515 3.768670 38 C 5.121895 4.912864 6.007643 4.650867 4.988679 39 H 4.804993 5.298571 6.341018 5.488420 5.052082 40 H 6.065752 5.185083 6.182397 4.472960 5.509650 26 27 28 29 30 26 H 0.000000 27 H 1.806427 0.000000 28 C 2.166484 2.139122 0.000000 29 H 2.448336 2.471528 1.124705 0.000000 30 H 3.092632 2.423490 1.123976 1.807365 0.000000 31 C 2.563043 3.176683 1.419999 2.264130 2.086828 32 C 2.882393 4.115201 2.486573 2.775395 3.409883 33 C 4.070762 4.418771 2.535411 3.310569 2.617240 34 C 4.115161 5.426487 3.789707 4.143616 4.581294 35 H 2.457275 3.928387 2.686704 2.663162 3.765992 36 C 4.994794 5.630499 3.790674 4.491071 3.993119 37 H 4.531485 4.451630 2.745597 3.571560 2.362850 38 C 5.020350 6.063360 4.298905 4.849337 4.812654 39 H 4.607754 6.116737 4.646341 4.873875 5.531536 40 H 5.954306 6.437426 4.649853 5.394200 4.656288 31 32 33 34 35 31 C 0.000000 32 C 1.546238 0.000000 33 C 1.521069 2.416593 0.000000 34 C 2.581144 1.409142 2.803219 0.000000 35 H 2.236436 1.075939 3.397042 2.146368 0.000000 36 C 2.534958 2.778848 1.379915 2.418911 3.854727 37 H 2.189794 3.389250 1.076003 3.879121 4.285327 38 C 2.943736 2.427868 2.425266 1.402566 3.395861 39 H 3.535687 2.164675 3.879184 1.076003 2.475780 40 H 3.477278 3.854689 2.121059 3.394729 4.930568 36 37 38 39 40 36 C 0.000000 37 H 2.137426 0.000000 38 C 1.403017 3.400344 0.000000 39 H 3.396240 4.955040 2.152217 0.000000 40 H 1.075943 2.446592 2.150348 4.287714 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7202952 0.4755526 0.3328226 Leave Link 202 at Thu May 7 15:14:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:14:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 557.458338376 ECS= 6.489679369 EG= 0.713414984 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 564.661432729 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.1012842372 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 Leave Link 301 at Thu May 7 15:14:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:14:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:14:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_conic_gdv_2.chk B after Tr= -0.027859 0.034400 0.033131 Rot= 0.999995 0.001026 -0.001250 0.002691 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:14:33 2009, MaxMem= 157286400 cpu: 0.3 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.190291547586526 DIIS: error= 4.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.190291547586526 IErMin= 1 ErrMin= 4.49D-02 ErrMax= 4.49D-02 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02 IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.88D-03 MaxDP=6.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.798711006642634E-01 Delta-E= -0.110420446922 Rises=F Damp=F DIIS: error= 1.60D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.798711006642634E-01 IErMin= 2 ErrMin= 1.60D-02 ErrMax= 1.60D-02 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 3.04D-02 IDIUse=3 WtCom= 8.40D-01 WtEn= 1.60D-01 Coeff-Com: -0.473D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.397D+00 0.140D+01 RMSDP=2.47D-03 MaxDP=3.95D-02 DE=-1.10D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.546829153674935E-01 Delta-E= -0.025188185297 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.546829153674935E-01 IErMin= 3 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 4.44D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.246D+00-0.100D+01 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.239D+00-0.971D+00 0.173D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=1.56D-02 DE=-2.52D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.517195930519847E-01 Delta-E= -0.002963322316 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.517195930519847E-01 IErMin= 4 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 3.71D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: -0.387D-01 0.172D+00-0.430D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.385D-01 0.171D+00-0.428D+00 0.130D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=3.14D-03 DE=-2.96D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.516138332468472E-01 Delta-E= -0.000105759805 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.516138332468472E-01 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.162D-01 0.651D-01-0.921D-01-0.316D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D-01 0.651D-01-0.919D-01-0.316D+00 0.136D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=1.09D-03 DE=-1.06D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.516003138393444E-01 Delta-E= -0.000013519408 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.516003138393444E-01 IErMin= 6 ErrMin= 4.98D-05 ErrMax= 4.98D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-02-0.242D-01 0.414D-01 0.751D-01-0.566D+00 0.147D+01 Coeff: 0.571D-02-0.242D-01 0.414D-01 0.751D-01-0.566D+00 0.147D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=5.09D-04 DE=-1.35D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.515987971817822E-01 Delta-E= -0.000001516658 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.515987971817822E-01 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.637D-02-0.135D-01 0.247D-01-0.896D-02-0.405D+00 Coeff-Com: 0.140D+01 Coeff: -0.152D-02 0.637D-02-0.135D-01 0.247D-01-0.896D-02-0.405D+00 Coeff: 0.140D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.18D-04 DE=-1.52D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.515985508646963E-01 Delta-E= -0.000000246317 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.515985508646963E-01 IErMin= 8 ErrMin= 5.36D-06 ErrMax= 5.36D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.829D-03 0.220D-02-0.105D-01 0.350D-01 0.229D-01 Coeff-Com: -0.526D+00 0.148D+01 Coeff: 0.197D-03-0.829D-03 0.220D-02-0.105D-01 0.350D-01 0.229D-01 Coeff: -0.526D+00 0.148D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=8.33D-05 DE=-2.46D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.515985200487421E-01 Delta-E= -0.000000030816 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.515985200487421E-01 IErMin= 9 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.675D-04-0.218D-03 0.200D-02-0.864D-02 0.138D-01 Coeff-Com: 0.490D-01-0.425D+00 0.137D+01 Coeff: -0.204D-04 0.675D-04-0.218D-03 0.200D-02-0.864D-02 0.138D-01 Coeff: 0.490D-01-0.425D+00 0.137D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.67D-05 DE=-3.08D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.515985174454272E-01 Delta-E= -0.000000002603 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.515985174454272E-01 IErMin=10 ErrMin= 4.39D-07 ErrMax= 4.39D-07 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-06 0.355D-05 0.114D-04-0.263D-03 0.109D-02-0.112D-02 Coeff-Com: -0.545D-02 0.586D-01-0.398D+00 0.135D+01 Coeff: -0.661D-06 0.355D-05 0.114D-04-0.263D-03 0.109D-02-0.112D-02 Coeff: -0.545D-02 0.586D-01-0.398D+00 0.135D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=7.25D-06 DE=-2.60D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.515985172445426E-01 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.515985172445426E-01 IErMin=11 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-05-0.621D-05 0.782D-05 0.827D-04-0.416D-03 0.569D-03 Coeff-Com: 0.157D-02-0.144D-01 0.964D-01-0.517D+00 0.143D+01 Coeff: 0.139D-05-0.621D-05 0.782D-05 0.827D-04-0.416D-03 0.569D-03 Coeff: 0.157D-02-0.144D-01 0.964D-01-0.517D+00 0.143D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=8.54D-08 MaxDP=1.96D-06 DE=-2.01D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.515985172271485E-01 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.515985172271485E-01 IErMin=12 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-06 0.927D-06-0.103D-05-0.144D-04 0.704D-04-0.116D-03 Coeff-Com: -0.298D-03 0.357D-02-0.241D-01 0.139D+00-0.570D+00 0.145D+01 Coeff: -0.234D-06 0.927D-06-0.103D-05-0.144D-04 0.704D-04-0.116D-03 Coeff: -0.298D-03 0.357D-02-0.241D-01 0.139D+00-0.570D+00 0.145D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=4.40D-07 DE=-1.74D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.515985172254432E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.64D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.515985172254432E-01 IErMin=13 ErrMin= 9.64D-09 ErrMax= 9.64D-09 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-06-0.105D-05 0.178D-05 0.250D-05-0.171D-04 0.382D-04 Coeff-Com: -0.507D-06-0.634D-03 0.538D-02-0.320D-01 0.149D+00-0.559D+00 Coeff-Com: 0.144D+01 Coeff: 0.260D-06-0.105D-05 0.178D-05 0.250D-05-0.171D-04 0.382D-04 Coeff: -0.507D-06-0.634D-03 0.538D-02-0.320D-01 0.149D+00-0.559D+00 Coeff: 0.144D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=1.16D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.95D-09 MaxDP=1.16D-07 DE=-1.71D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.515985172254E-01 A.U. after 14 cycles Convg = 0.6954D-08 -V/T = 1.0004 KE=-1.435784214912D+02 PE=-1.101342780286D+03 EE= 5.928715160570D+02 Leave Link 502 at Thu May 7 15:14:34 2009, MaxMem= 157286400 cpu: 0.2 (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 -- -1.46776 -1.38949 -1.36337 -1.25236 -1.20908 Alpha occ. eigenvalues -- -1.14646 -1.06753 -1.05457 -0.90293 -0.89645 Alpha occ. eigenvalues -- -0.84685 -0.79311 -0.78064 -0.76924 -0.74681 Alpha occ. eigenvalues -- -0.63403 -0.61359 -0.60748 -0.59187 -0.57601 Alpha occ. eigenvalues -- -0.54902 -0.54528 -0.54235 -0.53151 -0.51597 Alpha occ. eigenvalues -- -0.51409 -0.49503 -0.48351 -0.48076 -0.46751 Alpha occ. eigenvalues -- -0.46677 -0.45330 -0.44509 -0.43536 -0.42601 Alpha occ. eigenvalues -- -0.42071 -0.41810 -0.41558 -0.41089 -0.40831 Alpha occ. eigenvalues -- -0.39932 -0.39253 -0.34450 -0.31793 Alpha virt. eigenvalues -- -0.00777 0.02013 0.09129 0.12746 0.13464 Alpha virt. eigenvalues -- 0.14003 0.14062 0.14283 0.14586 0.14885 Alpha virt. eigenvalues -- 0.14994 0.15391 0.15619 0.15729 0.15951 Alpha virt. eigenvalues -- 0.16094 0.16452 0.16728 0.16961 0.17158 Alpha virt. eigenvalues -- 0.17220 0.17309 0.17378 0.17790 0.17918 Alpha virt. eigenvalues -- 0.18080 0.18195 0.18365 0.18687 0.18819 Alpha virt. eigenvalues -- 0.18899 0.19136 0.19359 0.19498 0.19603 Alpha virt. eigenvalues -- 0.19841 0.20082 0.20102 0.20127 0.20442 Alpha virt. eigenvalues -- 0.20595 0.20824 0.21169 0.22283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129233 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.914085 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.910099 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151248 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.918292 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922499 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 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C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.159503 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.918846 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.934908 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.138281 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.887798 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913788 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 4.055306 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.118988 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.113192 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.149429 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.882810 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146130 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.884079 0.000000 0.000000 0.000000 38 C 0.000000 4.033226 0.000000 0.000000 39 H 0.000000 0.000000 0.868222 0.000000 40 H 0.000000 0.000000 0.000000 0.871562 Mulliken atomic charges: 1 1 C -0.129233 2 H 0.085915 3 H 0.089901 4 C -0.151248 5 H 0.081708 6 H 0.077501 7 C -0.153567 8 H 0.082341 9 H 0.075018 10 C -0.165712 11 H 0.095883 12 H 0.073817 13 C -0.153246 14 H 0.072939 15 H 0.079127 16 C -0.153058 17 H 0.072693 18 H 0.079208 19 C -0.166546 20 H 0.100137 21 H 0.071919 22 C -0.145326 23 H 0.072906 24 H 0.082989 25 C -0.159503 26 H 0.081154 27 H 0.065092 28 C -0.138281 29 H 0.112202 30 H 0.086212 31 C -0.055306 32 C -0.118988 33 C -0.113192 34 C -0.149429 35 H 0.117190 36 C -0.146130 37 H 0.115921 38 C -0.033226 39 H 0.131778 40 H 0.128438 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046582 2 H 0.000000 3 H 0.000000 4 C 0.007961 5 H 0.000000 6 H 0.000000 7 C 0.003793 8 H 0.000000 9 H 0.000000 10 C 0.003988 11 H 0.000000 12 H 0.000000 13 C -0.001180 14 H 0.000000 15 H 0.000000 16 C -0.001157 17 H 0.000000 18 H 0.000000 19 C 0.005511 20 H 0.000000 21 H 0.000000 22 C 0.010568 23 H 0.000000 24 H 0.000000 25 C -0.013256 26 H 0.000000 27 H 0.000000 28 C 0.060133 29 H 0.000000 30 H 0.000000 31 C -0.055306 32 C -0.001798 33 C 0.002729 34 C -0.017651 35 H 0.000000 36 C -0.017692 37 H 0.000000 38 C -0.033226 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2121 Y= -0.1419 Z= -0.0710 Tot= 0.2649 N-N= 6.521012842372D+02 E-N=-1.101342780310D+03 KE=-1.435784214912D+02 Leave Link 601 at Thu May 7 15:14:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-8.34372335D-02-5.58288816D-02-2.79335889D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:14:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:14:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.6498993563 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:14:35 2009, MaxMem= 157286400 cpu: 0.2 (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 1.591D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:14:35 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:14:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_conic_gdv_2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:14:35 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:14:39 2009, MaxMem= 157286400 cpu: 4.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.010041 CU -0.019172 UV -0.026874 TOTAL -230.532589 ITN= 1 MaxIt= 64 E= -230.4765029441 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5184955727 DE=-4.20D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5370474197 DE=-1.86D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5503791553 DE=-1.33D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5555646727 DE=-5.19D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5609188534 DE=-5.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5632720011 DE=-2.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5641184436 DE=-8.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5644764298 DE=-3.58D-04 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5646122099 DE=-1.36D-04 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5646328130 DE=-2.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5646388067 DE=-5.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5646386972 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5646384988 DE= 1.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5646379943 DE= 5.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5646376843 DE= 3.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5646374317 DE= 2.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5646372721 DE= 1.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5646371601 DE= 1.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5646370878 DE= 7.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5646370391 DE= 4.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5646370072 DE= 3.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5646369859 DE= 2.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5646369718 DE= 1.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5646369623 DE= 9.46D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7094255082 ( 3) 0.9104117 ( 29)-0.2228756 ( 26) 0.1930119 ( 14)-0.1573523 ( 55)-0.1194218 ( 66)-0.1135476 ( 110)-0.0548150 ( 60) 0.0468616 ( 21) 0.0466305 ( 12) 0.0428441 ( 74)-0.0423537 ( 67)-0.0419533 ( 40)-0.0391024 ( 119)-0.0372041 ( 57) 0.0365237 ( 13)-0.0353279 ( 11)-0.0338461 ( 50) 0.0323898 ( 1)-0.0308151 ( 108) 0.0296444 ( 75)-0.0262015 ( 98)-0.0256401 ( 135)-0.0256063 ( 124) 0.0253716 ( 8)-0.0238269 ( 158) 0.0211118 ( 157) 0.0211026 ( 54) 0.0204561 ( 7)-0.0196770 ( 146) 0.0192499 ( 103)-0.0185821 ( 5)-0.0185088 ( 82)-0.0157488 ( 27)-0.0156536 ( 22)-0.0155404 ( 114) 0.0138292 ( 30) 0.0136009 ( 117) 0.0135118 ( 122) 0.0134992 ( 61)-0.0130899 ( 133) 0.0128464 ( 51)-0.0119031 ( 149)-0.0118962 ( 6) 0.0116515 ( 101) 0.0114581 ( 105)-0.0111265 ( 44) 0.0090934 ( 88) 0.0087470 ( 56) 0.0083700 ( 94) 0.0083184 ( ( 2) EIGENVALUE -230.5646369560 ( 2) 0.6878258 ( 35) 0.4928317 ( 46) 0.1877850 ( 8)-0.1825470 ( 61) 0.1661477 ( 42)-0.1583405 ( 4)-0.1364770 ( 25)-0.1185742 ( 37)-0.1176239 ( 118) 0.1017037 ( 36) 0.0991860 ( 5) 0.0891444 ( 51)-0.0790970 ( 23)-0.0760455 ( 65)-0.0728450 ( 120)-0.0725970 ( 48)-0.0722328 ( 28) 0.0641611 ( 105)-0.0636666 ( 24)-0.0617548 ( 63)-0.0562806 ( 115) 0.0554229 ( 32)-0.0537402 ( 59)-0.0519760 ( 15) 0.0502549 ( 38)-0.0485242 ( 12)-0.0473159 ( 7)-0.0410953 ( 93)-0.0389186 ( 107) 0.0385767 ( 132) 0.0368334 ( 62)-0.0365680 ( 81)-0.0330101 ( 26) 0.0322249 ( 79)-0.0321152 ( 53) 0.0319442 ( 129)-0.0312412 ( 128) 0.0312282 ( 134) 0.0299331 ( 140) 0.0296756 ( 58) 0.0291905 ( 90)-0.0291290 ( 145) 0.0282156 ( 148)-0.0271608 ( 137) 0.0252959 ( 1)-0.0232066 ( 49) 0.0226035 ( 14) 0.0218794 ( 64) 0.0197468 ( 21)-0.0191079 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.150846D+01 2 0.957672D-02 0.185578D+01 3 0.844814D-01 -0.284862D-01 0.754601D+00 4 -0.125545D-01 -0.798023D-03 -0.186061D-01 0.130917D+01 5 -0.980395D-03 -0.256534D-02 -0.402550D-02 0.445479D-01 0.447662D+00 6 -0.524012D-01 -0.846595D-02 -0.506384D-02 0.119709D-02 -0.146785D-02 6 6 0.124339D+00 Density Matrix for State 1 1 2 3 4 5 1 0.182498D+01 2 -0.957662D-02 0.194589D+01 3 -0.844815D-01 0.284862D-01 0.177583D+00 4 0.125546D-01 0.797892D-03 0.186060D-01 0.187396D+01 5 0.980432D-03 0.256531D-02 0.402554D-02 -0.445480D-01 0.125319D+00 6 0.524011D-01 0.846599D-02 0.506367D-02 -0.119706D-02 0.146775D-02 6 6 0.522696D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.166672D+01 2 0.464390D-07 0.190083D+01 3 -0.419705D-07 0.239093D-07 0.466092D+00 4 0.601417D-07 -0.657727D-07 -0.676814D-08 0.159156D+01 5 0.184229D-07 -0.157808D-07 0.194034D-07 -0.523952D-07 0.286490D+00 6 -0.715946D-07 0.206232D-07 -0.854650D-07 0.140153D-07 -0.498363D-07 6 6 0.883043D-01 MCSCF converged. Leave Link 510 at Thu May 7 15:18:55 2009, MaxMem= 157286400 cpu: 254.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:18:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1447886 Derivative Coupling 0.0002108766 0.0008601589 -0.0013038678 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008796996 0.0018120752 -0.0028673986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0030595545 0.0401495604 -0.0577784544 -0.0562248823 -0.0696405774 -0.0075861961 0.0521917450 0.0263997002 0.0711065318 0.0465030774 0.0276397006 0.0799381303 0.0004256931 -0.0006007639 -0.0003692845 -0.0541697435 -0.0804299350 -0.0065052670 -0.0005280996 0.0006690685 0.0005595974 0.0078354375 0.0536807168 -0.0758768602 -0.0036326280 0.0026403534 0.0019915405 0.0034492698 -0.0031800578 -0.0013084713 Unscaled Gradient Difference -0.0010993660 -0.0002817256 -0.0002395291 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0070785027 -0.0029935038 -0.0012013659 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0690902172 0.0073999034 0.0009068817 0.0106076247 -0.0152659417 -0.0362934100 0.0070956089 -0.0402629112 -0.0027973009 0.0159552946 0.0252391254 0.0008544939 0.0021783634 -0.0026124145 -0.0000875561 0.0150474227 0.0133786734 0.0219885281 0.0022491642 -0.0011324536 -0.0020378557 0.0165596876 0.0128326997 0.0169574725 -0.0033861350 0.0015600041 0.0013950242 -0.0031959507 0.0021385444 0.0005546173 Gradient of iOther State 0.0066136991 0.0024057959 0.0027650310 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0309618915 -0.0270515353 -0.0176401809 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1764934611 0.0405483926 0.0250126267 -0.0746256089 -0.0096726815 0.0257499698 -0.0862579945 0.0071423135 -0.0376626687 -0.0063739272 -0.0119932012 0.0028594579 0.0025655736 0.0021747459 -0.0020288709 0.0094567560 0.0089599352 0.0060768659 0.0054704215 -0.0013900488 0.0066359993 -0.0119886903 -0.0040635693 -0.0070472510 0.0039713118 -0.0042826470 -0.0029551074 0.0056368892 -0.0027775001 -0.0017658715 Gradient of iVec State. 0.0055143332 0.0021240703 0.0025255019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0238833889 -0.0300450391 -0.0188415468 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1074032440 0.0479482960 0.0259195084 -0.0640179842 -0.0249386232 -0.0105434402 -0.0791623855 -0.0331205976 -0.0404599696 0.0095813675 0.0132459242 0.0037139518 0.0047439370 -0.0004376687 -0.0021164270 0.0245041786 0.0223386087 0.0280653939 0.0077195857 -0.0025225024 0.0045981436 0.0045709974 0.0087691304 0.0099102215 0.0005851768 -0.0027226429 -0.0015600832 0.0024409385 -0.0006389558 -0.0012112542 The angle between DerCp and UGrDif has cos=-0.048 and it is: 1.619 rad or : 92.76 degrees. The length**2 of DerCp is:0.0490 and GrDif is:0.0108 But the length of DerCp is:0.2214 and GrDif is:0.1039 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2214) and UGrDif(L=0.1039) is 92.76 degs Angle of Force (L=0.1808) and UGrDif(L=0.1039) is 102.30 degs Angle of Force (L=0.1808) and DerCp (L=0.2214) is 95.99 degs Projected Gradient of iVec State. 0.0051160215 0.0020975788 0.0023121615 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0211089917 -0.0310135555 -0.0195672632 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0814154524 0.0545268050 0.0208471674 -0.0652555223 -0.0372735803 -0.0250569063 -0.0715705406 -0.0459571765 -0.0348569242 0.0200091437 0.0254356905 0.0115337936 0.0056122697 -0.0014874831 -0.0021843477 0.0251477594 0.0198854557 0.0358175927 0.0085254173 -0.0028904377 0.0038756247 0.0116031998 0.0186823650 0.0092449568 -0.0010431427 -0.0018818258 -0.0008428388 0.0015489336 -0.0001238360 -0.0011230165 Projected Ivec Gradient: RMS= 0.01602 MAX= 0.08142 Leave Link 1003 at Thu May 7 15:20:17 2009, MaxMem= 157286400 cpu: 81.9 (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 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.478702 0.000003 0.000060 0.002944 0.002907 -0.032770 2 H 0.000003 0.510783 0.389007 -0.042283 -0.037949 0.003664 3 C 0.000060 0.389007 5.180097 0.379883 0.385436 -0.048587 4 C 0.002944 -0.042283 0.379883 5.230554 -0.056766 0.424442 5 C 0.002907 -0.037949 0.385436 -0.056766 5.198597 -0.012928 6 C -0.032770 0.003664 -0.048587 0.424442 -0.012928 5.050323 7 H -0.000096 -0.002217 -0.035482 0.388258 0.004573 -0.039044 8 C -0.032524 0.003682 -0.051333 -0.014221 0.435012 -0.053275 9 H -0.000094 -0.002356 -0.039804 0.004948 0.390451 -0.000160 10 C 0.389276 -0.000350 -0.001510 -0.061126 -0.059249 0.469496 11 H -0.001703 -0.000055 0.002120 -0.033591 -0.000132 0.391502 12 H -0.001872 -0.000058 0.002500 -0.000102 -0.036888 0.003054 7 8 9 10 11 12 1 H -0.000096 -0.032524 -0.000094 0.389276 -0.001703 -0.001872 2 H -0.002217 0.003682 -0.002356 -0.000350 -0.000055 -0.000058 3 C -0.035482 -0.051333 -0.039804 -0.001510 0.002120 0.002500 4 C 0.388258 -0.014221 0.004948 -0.061126 -0.033591 -0.000102 5 C 0.004573 0.435012 0.390451 -0.059249 -0.000132 -0.036888 6 C -0.039044 -0.053275 -0.000160 0.469496 0.391502 0.003054 7 H 0.507773 -0.000129 -0.000098 0.003450 -0.002822 0.000006 8 C -0.000129 5.026025 -0.038455 0.481196 0.003019 0.392665 9 H -0.000098 -0.038455 0.508129 0.003335 0.000007 -0.003431 10 C 0.003450 0.481196 0.003335 5.057097 -0.033688 -0.033236 11 H -0.002822 0.003019 0.000007 -0.033688 0.477772 -0.000099 12 H 0.000006 0.392665 -0.003431 -0.033236 -0.000099 0.481324 Mulliken atomic charges: 1 1 H 0.195169 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.178130 29 H 0.000000 30 H 0.000000 31 C -0.162387 32 C -0.222940 33 C -0.213064 34 C -0.155717 35 H 0.175827 36 C -0.151663 37 H 0.177528 38 C -0.214691 39 H 0.197671 40 H 0.196137 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.015743 32 C -0.047113 33 C -0.035536 34 C 0.041955 35 H 0.000000 36 C 0.044474 37 H 0.000000 38 C -0.019523 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 10531.0605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2077 Y= -0.1338 Z= -0.1140 Tot= 0.2721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3323 YY= -35.7274 ZZ= -33.4764 XY= 0.8221 XZ= 0.2278 YZ= -2.1258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1536 YY= 0.4513 ZZ= 2.7023 XY= 0.8221 XZ= 0.2278 YZ= -2.1258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -466.7833 YYY= -680.3723 ZZZ= -293.9620 XYY= -118.2500 XXY= -235.8213 XXZ= -107.1058 XZZ= -129.6114 YZZ= -224.4725 YYZ= -122.6750 XYZ= 4.3034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3916.3995 YYYY= -8991.5220 ZZZZ= -1985.5666 XXXY= -2964.5900 XXXZ= -1349.7129 YYYX= -2515.7987 YYYZ= -2136.9411 ZZZX= -1185.0292 ZZZY= -1921.5997 XXYY= -2019.5033 XXZZ= -897.4786 YYZZ= -1873.6403 XXYZ= -640.0677 YYXZ= -369.1945 ZZXY= -859.1508 N-N= 1.996498993563D+02 E-N=-9.364127548825D+02 KE= 2.306014927109D+02 Leave Link 601 at Thu May 7 15:20:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.107403244 RMS 0.016508657 Leave Link 716 at Thu May 7 15:20:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:20:22 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.960899294 ECS= 2.192792422 EG= 0.212520720 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.366212436 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.6506342709 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 Leave Link 301 at Thu May 7 15:20:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:20:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:20:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ fc1_conic_gdv_2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:20:23 2009, MaxMem= 157286400 cpu: 0.3 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.222296186846776 DIIS: error= 3.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.222296186846776 IErMin= 1 ErrMin= 3.96D-02 ErrMax= 3.96D-02 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 2.10D-02 IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.01D-02 MaxDP=6.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.139179469714222 Delta-E= -0.083116717133 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.139179469714222 IErMin= 2 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 3.50D-03 BMatP= 2.10D-02 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: -0.525D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.449D+00 0.145D+01 RMSDP=6.91D-03 MaxDP=4.26D-02 DE=-8.31D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.117708267158776 Delta-E= -0.021471202555 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.117708267158776 IErMin= 3 ErrMin= 2.55D-03 ErrMax= 2.55D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 3.50D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 Coeff-Com: 0.284D+00-0.107D+01 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.276D+00-0.105D+01 0.177D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=3.01D-03 MaxDP=1.66D-02 DE=-2.15D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.115382321992286 Delta-E= -0.002325945166 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.115382321992286 IErMin= 4 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 5.58D-06 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.899D-01 0.348D+00-0.669D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.896D-01 0.347D+00-0.667D+00 0.141D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=2.52D-03 DE=-2.33D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.115339731111249 Delta-E= -0.000042590881 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.115339731111249 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 5.58D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.291D-02-0.117D-01 0.463D-01-0.456D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.291D-02-0.117D-01 0.462D-01-0.456D+00 0.142D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=7.81D-04 DE=-4.26D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.115335090883221 Delta-E= -0.000004640228 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.115335090883221 IErMin= 6 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.586D-02 0.428D-02 0.124D+00-0.632D+00 0.151D+01 Coeff: 0.138D-02-0.586D-02 0.428D-02 0.124D+00-0.632D+00 0.151D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=2.93D-04 DE=-4.64D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.115334623026371 Delta-E= -0.000000467857 Rises=F Damp=F DIIS: error= 6.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.115334623026371 IErMin= 7 ErrMin= 6.62D-06 ErrMax= 6.62D-06 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.897D-02-0.157D-01 0.131D-02 0.128D+00-0.645D+00 Coeff-Com: 0.152D+01 Coeff: -0.228D-02 0.897D-02-0.157D-01 0.131D-02 0.128D+00-0.645D+00 Coeff: 0.152D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=9.22D-05 DE=-4.68D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.115334573252099 Delta-E= -0.000000049774 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.115334573252099 IErMin= 8 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 4.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-03-0.200D-02 0.417D-02-0.107D-01 0.155D-01 0.778D-01 Coeff-Com: -0.525D+00 0.144D+01 Coeff: 0.503D-03-0.200D-02 0.417D-02-0.107D-01 0.155D-01 0.778D-01 Coeff: -0.525D+00 0.144D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=2.73D-05 DE=-4.98D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.115334569359703 Delta-E= -0.000000003892 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.115334569359703 IErMin= 9 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-04 0.389D-03-0.101D-02 0.483D-02-0.150D-01 0.112D-02 Coeff-Com: 0.162D+00-0.725D+00 0.157D+01 Coeff: -0.966D-04 0.389D-03-0.101D-02 0.483D-02-0.150D-01 0.112D-02 Coeff: 0.162D+00-0.725D+00 0.157D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=7.56D-06 DE=-3.89D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.115334568917916 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.115334568917916 IErMin=10 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 6.22D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.943D-04 0.348D-03-0.254D-02 0.946D-02-0.670D-02 Coeff-Com: -0.749D-01 0.414D+00-0.123D+01 0.189D+01 Coeff: 0.229D-04-0.943D-04 0.348D-03-0.254D-02 0.946D-02-0.670D-02 Coeff: -0.749D-01 0.414D+00-0.123D+01 0.189D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=4.66D-06 DE=-4.42D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.115334568819037 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.115334568819037 IErMin=11 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 9.95D-13 BMatP= 6.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-05 0.237D-04-0.157D-03 0.154D-02-0.610D-02 0.471D-02 Coeff-Com: 0.468D-01-0.271D+00 0.871D+00-0.169D+01 0.205D+01 Coeff: -0.547D-05 0.237D-04-0.157D-03 0.154D-02-0.610D-02 0.471D-02 Coeff: 0.468D-01-0.271D+00 0.871D+00-0.169D+01 0.205D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=2.12D-06 DE=-9.89D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.115334568801046 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.115334568801046 IErMin=12 ErrMin= 3.21D-08 ErrMax= 3.21D-08 EMaxC= 1.00D-01 BMatC= 9.78D-14 BMatP= 9.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-06-0.814D-06 0.403D-04-0.504D-03 0.209D-02-0.137D-02 Coeff-Com: -0.181D-01 0.104D+00-0.344D+00 0.734D+00-0.119D+01 0.171D+01 Coeff: 0.105D-06-0.814D-06 0.403D-04-0.504D-03 0.209D-02-0.137D-02 Coeff: -0.181D-01 0.104D+00-0.344D+00 0.734D+00-0.119D+01 0.171D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=6.33D-07 DE=-1.80D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.115334568799682 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.46D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.115334568799682 IErMin=13 ErrMin= 8.46D-09 ErrMax= 8.46D-09 EMaxC= 1.00D-01 BMatC= 5.92D-15 BMatP= 9.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-06 0.201D-05-0.157D-04 0.155D-03-0.605D-03 0.747D-04 Coeff-Com: 0.714D-02-0.367D-01 0.116D+00-0.247D+00 0.412D+00-0.752D+00 Coeff-Com: 0.150D+01 Coeff: -0.478D-06 0.201D-05-0.157D-04 0.155D-03-0.605D-03 0.747D-04 Coeff: 0.714D-02-0.367D-01 0.116D+00-0.247D+00 0.412D+00-0.752D+00 Coeff: 0.150D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.04D-07 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.115334568799710 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.25D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.115334568799682 IErMin=14 ErrMin= 2.25D-09 ErrMax= 2.25D-09 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 5.92D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-06-0.600D-06 0.427D-05-0.396D-04 0.150D-03 0.711D-04 Coeff-Com: -0.233D-02 0.112D-01-0.349D-01 0.744D-01-0.124D+00 0.236D+00 Coeff-Com: -0.614D+00 0.145D+01 Coeff: 0.149D-06-0.600D-06 0.427D-05-0.396D-04 0.150D-03 0.711D-04 Coeff: -0.233D-02 0.112D-01-0.349D-01 0.744D-01-0.124D+00 0.236D+00 Coeff: -0.614D+00 0.145D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=2.22D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.81D-09 MaxDP=2.22D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.115334568800 A.U. after 15 cycles Convg = 0.2809D-08 -V/T = 1.0023 KE=-4.941867813283D+01 PE=-1.671277705421D+02 EE= 9.801114897275D+01 Leave Link 502 at Thu May 7 15:20:23 2009, MaxMem= 157286400 cpu: 0.1 (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 -- -1.40576 -1.14644 -1.12883 -0.85992 -0.82906 Alpha occ. eigenvalues -- -0.65114 -0.61450 -0.55095 -0.52076 -0.51589 Alpha occ. eigenvalues -- -0.47068 -0.45111 -0.42690 -0.34929 -0.34082 Alpha virt. eigenvalues -- -0.00628 0.01641 0.09308 0.14170 0.14782 Alpha virt. eigenvalues -- 0.15418 0.16087 0.16231 0.16694 0.18654 Alpha virt. eigenvalues -- 0.18926 0.19610 0.20479 0.20649 0.21957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.870708 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865915 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123974 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.117125 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148925 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.883517 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.146208 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883583 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.095772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867869 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871550 Mulliken atomic charges: 1 1 H 0.129292 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.134085 29 H 0.000000 30 H 0.000000 31 C -0.123974 32 C -0.124855 33 C -0.117125 34 C -0.148925 35 H 0.116483 36 C -0.146208 37 H 0.116417 38 C -0.095772 39 H 0.132131 40 H 0.128450 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.010112 32 C -0.008372 33 C -0.000708 34 C -0.016793 35 H 0.000000 36 C -0.017758 37 H 0.000000 38 C 0.033520 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2271 Y= -0.0773 Z= -0.0298 Tot= 0.2417 N-N= 1.186506342709D+02 E-N=-1.671277705508D+02 KE=-4.941867813283D+01 Leave Link 601 at Thu May 7 15:20:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-8.93339410D-02-3.04087980D-02-1.17416683D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:20:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.115334568800 ONIOM: gridpoint 2 method: high system: model energy: -230.564636955983 ONIOM: gridpoint 3 method: low system: real energy: 0.051598517225 ONIOM: extrapolated energy = -230.628373007558 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2219) and UGrDif(L=0.1023) is 92.86 degs Angle of Force (L=0.1718) and UGrDif(L=0.1023) is 101.09 degs Angle of Force (L=0.1718) and DerCp (L=0.2219) is 96.33 degs Conical Intersection: SCoef= 2.82979644 EDif= -0.14478855 (' Scaled Projected Gradient of iVec State. ') 0.0014888774 0.0009504602 0.0011919850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0010229611 -0.0284810026 -0.0165827555 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1112262389 0.0642233743 0.0170895459 -0.0356960053 -0.0796991268 -0.1260404860 -0.0518662864 -0.1580121703 -0.0426949425 0.0643705400 0.0956445081 0.0138504479 0.0116734184 -0.0087562808 -0.0024276976 0.0670598068 0.0571741259 0.0970074328 0.0147843034 -0.0060420930 -0.0017953023 0.0582438050 0.0547119421 0.0569431131 -0.0104625654 0.0024569964 0.0030374089 -0.0073466939 0.0058292665 0.0004212504 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:20:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488877 -0.000950460 -0.001191985 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.001022961 0.028481003 0.016582756 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.111226239 -0.064223374 -0.017089546 32 6 0.035696005 0.079699127 0.126040486 33 6 0.051866286 0.158012170 0.042694943 34 6 -0.064370540 -0.095644508 -0.013850448 35 1 -0.011673418 0.008756281 0.002427698 36 6 -0.067059807 -0.057174126 -0.097007433 37 1 -0.014784303 0.006042093 0.001795302 38 6 -0.058243805 -0.054711942 -0.056943113 39 1 0.010462565 -0.002456996 -0.003037409 40 1 0.007346694 -0.005829267 -0.000421250 ------------------------------------------------------------------- Cartesian Forces: Max 0.158012170 RMS 0.030530143 Leave Link 716 at Thu May 7 15:20:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.167640225 RMS 0.017864865 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00523 0.00525 0.00541 0.00561 0.00696 Eigenvalues --- 0.00850 0.01087 0.01165 0.01434 0.01469 Eigenvalues --- 0.01760 0.01845 0.01865 0.01992 0.02016 Eigenvalues --- 0.02204 0.02811 0.02994 0.03433 0.03595 Eigenvalues --- 0.03664 0.03703 0.03780 0.04115 0.04372 Eigenvalues --- 0.04800 0.04860 0.04904 0.04928 0.04976 Eigenvalues --- 0.04987 0.05021 0.05258 0.05604 0.06076 Eigenvalues --- 0.06617 0.06947 0.07366 0.07557 0.08230 Eigenvalues --- 0.08232 0.08284 0.08284 0.08458 0.08458 Eigenvalues --- 0.08576 0.08636 0.08670 0.09381 0.09571 Eigenvalues --- 0.11727 0.12121 0.12161 0.12203 0.12254 Eigenvalues --- 0.12328 0.12590 0.12997 0.14451 0.14876 Eigenvalues --- 0.15046 0.15983 0.15987 0.16842 0.20578 Eigenvalues --- 0.20762 0.21165 0.21831 0.21907 0.21926 Eigenvalues --- 0.21938 0.23348 0.23990 0.27253 0.29313 Eigenvalues --- 0.29711 0.29907 0.30065 0.30361 0.30422 Eigenvalues --- 0.30577 0.30639 0.30665 0.30764 0.31090 Eigenvalues --- 0.31091 0.31094 0.31095 0.31163 0.31164 Eigenvalues --- 0.31311 0.31313 0.31323 0.31324 0.31343 Eigenvalues --- 0.31345 0.31374 0.31375 0.31383 0.31385 Eigenvalues --- 0.31400 0.31401 0.31416 0.31417 0.34969 Eigenvalues --- 0.36482 0.36482 0.36489 0.36489 0.41171 Eigenvalues --- 0.41911 0.42936 0.44667 0.478171000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 67.96 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.103 Iteration 1 RMS(Cart)= 0.03044955 RMS(Int)= 0.00068238 Iteration 2 RMS(Cart)= 0.00098392 RMS(Int)= 0.00027868 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00027868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12404 R2 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R3 2.87789 -0.00122 0.00000 0.00021 0.00023 2.87813 R4 2.78498 -0.00339 0.00000 0.00111 0.00124 2.78622 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86953 0.00252 0.00000 -0.00027 -0.00032 2.86921 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86454 0.00454 0.00000 -0.00044 -0.00056 2.86398 R11 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R13 2.86554 0.00296 0.00000 -0.00032 -0.00038 2.86515 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R15 2.12003 -0.00001 0.00000 0.00000 0.00000 2.12002 R16 2.87074 0.00536 0.00000 -0.00057 -0.00071 2.87003 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12004 0.00001 0.00000 0.00000 0.00000 2.12004 R19 2.86553 0.00241 0.00000 -0.00033 -0.00038 2.86515 R20 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.86451 0.00424 0.00000 -0.00046 -0.00057 2.86394 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86951 0.00192 0.00000 -0.00027 -0.00031 2.86920 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87425 -0.00188 0.00000 0.00018 0.00022 2.87447 R29 2.12538 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 R31 2.68341 0.02492 0.00000 0.00778 0.00791 2.69132 R32 2.92197 0.06211 0.00000 0.02066 0.02031 2.94228 R33 2.87440 0.07276 0.00000 0.02355 0.02321 2.89762 R34 2.66289 0.15291 0.00000 0.03626 0.03626 2.69915 R35 2.03323 -0.00190 0.00000 -0.00054 -0.00054 2.03269 R36 2.60766 0.16764 0.00000 0.03645 0.03658 2.64424 R37 2.03335 -0.00153 0.00000 -0.00044 -0.00044 2.03292 R38 2.65047 0.07152 0.00000 0.01837 0.01879 2.66925 R39 2.03335 -0.00308 0.00000 -0.00087 -0.00087 2.03248 R40 2.65132 0.05899 0.00000 0.01589 0.01638 2.66770 R41 2.03324 -0.00216 0.00000 -0.00061 -0.00061 2.03262 A1 1.86712 -0.00126 0.00000 -0.00068 -0.00064 1.86648 A2 1.89918 0.00323 0.00000 -0.00028 -0.00041 1.89877 A3 1.92190 0.00193 0.00000 -0.00001 -0.00005 1.92185 A4 1.89128 0.00238 0.00000 -0.00158 -0.00164 1.88964 A5 1.91284 0.00397 0.00000 -0.00183 -0.00198 1.91086 A6 1.96852 -0.00984 0.00000 0.00413 0.00444 1.97296 A7 1.90265 0.00025 0.00000 0.00071 0.00069 1.90334 A8 1.88027 -0.00081 0.00000 -0.00159 -0.00157 1.87870 A9 1.98818 0.00092 0.00000 0.00192 0.00193 1.99011 A10 1.87055 0.00014 0.00000 -0.00034 -0.00034 1.87021 A11 1.91379 -0.00132 0.00000 0.00075 0.00080 1.91459 A12 1.90459 0.00079 0.00000 -0.00162 -0.00168 1.90292 A13 1.91092 0.00005 0.00000 0.00060 0.00057 1.91149 A14 1.91027 -0.00186 0.00000 -0.00075 -0.00076 1.90951 A15 1.95361 0.00305 0.00000 0.00034 0.00039 1.95400 A16 1.87090 0.00047 0.00000 -0.00006 -0.00005 1.87085 A17 1.91203 -0.00043 0.00000 0.00080 0.00077 1.91280 A18 1.90425 -0.00139 0.00000 -0.00096 -0.00096 1.90329 A19 1.89580 0.00152 0.00000 0.00031 0.00031 1.89611 A20 1.91031 -0.00160 0.00000 -0.00002 0.00005 1.91036 A21 1.97069 0.00014 0.00000 -0.00066 -0.00077 1.96992 A22 1.86544 0.00001 0.00000 0.00011 0.00009 1.86553 A23 1.90957 0.00088 0.00000 0.00046 0.00048 1.91005 A24 1.90905 -0.00094 0.00000 -0.00016 -0.00012 1.90893 A25 1.90886 -0.00489 0.00000 0.00039 0.00047 1.90933 A26 1.92338 -0.00294 0.00000 -0.00010 -0.00005 1.92333 A27 1.94738 0.01322 0.00000 -0.00066 -0.00087 1.94651 A28 1.86698 0.00206 0.00000 0.00012 0.00008 1.86706 A29 1.90843 -0.00552 0.00000 0.00025 0.00036 1.90878 A30 1.90701 -0.00246 0.00000 0.00004 0.00006 1.90708 A31 1.90851 -0.00529 0.00000 0.00031 0.00041 1.90892 A32 1.90714 -0.00272 0.00000 -0.00004 0.00002 1.90716 A33 1.94716 0.01328 0.00000 -0.00061 -0.00088 1.94628 A34 1.86702 0.00207 0.00000 0.00010 0.00006 1.86708 A35 1.90893 -0.00490 0.00000 0.00042 0.00052 1.90945 A36 1.92330 -0.00295 0.00000 -0.00015 -0.00009 1.92321 A37 1.90943 0.00085 0.00000 0.00042 0.00042 1.90985 A38 1.90902 -0.00059 0.00000 -0.00008 -0.00005 1.90897 A39 1.97071 -0.00041 0.00000 -0.00077 -0.00081 1.96989 A40 1.86549 -0.00007 0.00000 0.00013 0.00013 1.86562 A41 1.89585 0.00146 0.00000 0.00027 0.00026 1.89611 A42 1.91036 -0.00120 0.00000 0.00008 0.00011 1.91047 A43 1.90426 -0.00074 0.00000 -0.00085 -0.00087 1.90340 A44 1.91205 -0.00065 0.00000 0.00065 0.00065 1.91270 A45 1.95359 0.00234 0.00000 0.00046 0.00048 1.95407 A46 1.87094 0.00036 0.00000 -0.00008 -0.00008 1.87087 A47 1.91023 -0.00146 0.00000 -0.00068 -0.00068 1.90956 A48 1.91090 0.00006 0.00000 0.00047 0.00045 1.91136 A49 1.91379 -0.00041 0.00000 0.00088 0.00090 1.91469 A50 1.90458 0.00158 0.00000 -0.00167 -0.00173 1.90285 A51 1.99629 -0.00198 0.00000 0.00168 0.00175 1.99804 A52 1.87057 -0.00030 0.00000 -0.00031 -0.00030 1.87027 A53 1.90539 0.00074 0.00000 0.00075 0.00073 1.90612 A54 1.86877 0.00049 0.00000 -0.00152 -0.00154 1.86723 A55 1.89902 0.00446 0.00000 -0.00111 -0.00123 1.89779 A56 1.90395 0.00362 0.00000 -0.00056 -0.00070 1.90325 A57 1.67339 -0.01256 0.00000 0.00407 0.00446 1.67785 A58 1.86712 -0.00195 0.00000 -0.00057 -0.00051 1.86662 A59 2.18657 0.00456 0.00000 -0.00162 -0.00178 2.18480 A60 1.91432 0.00166 0.00000 0.00017 0.00013 1.91445 A61 1.98711 -0.00456 0.00000 -0.01207 -0.01221 1.97489 A62 2.07799 -0.01417 0.00000 -0.01792 -0.01795 2.06004 A63 1.81458 0.00269 0.00000 -0.02898 -0.03137 1.78321 A64 2.12296 -0.01255 0.00000 -0.01881 -0.02031 2.10265 A65 2.02276 0.00694 0.00000 0.00712 0.00781 2.03057 A66 2.07449 0.00302 0.00000 0.00712 0.00786 2.08235 A67 2.12472 -0.01419 0.00000 -0.01691 -0.01825 2.10647 A68 1.98713 0.01314 0.00000 0.00975 0.01037 1.99750 A69 2.10291 -0.00149 0.00000 0.00273 0.00338 2.10629 A70 2.08427 0.01476 0.00000 -0.00041 -0.00131 2.08296 A71 2.10437 -0.00924 0.00000 -0.00074 -0.00030 2.10406 A72 2.09359 -0.00563 0.00000 0.00157 0.00200 2.09559 A73 2.11638 0.00971 0.00000 -0.00033 -0.00098 2.11540 A74 2.07597 -0.00415 0.00000 0.00072 0.00105 2.07702 A75 2.08993 -0.00570 0.00000 -0.00024 0.00007 2.09001 A76 2.10177 0.00845 0.00000 0.00642 0.00660 2.10837 A77 2.10076 0.00824 0.00000 0.00623 0.00632 2.10708 A78 2.07911 -0.01676 0.00000 -0.01151 -0.01199 2.06711 D1 2.96810 0.00053 0.00000 0.00513 0.00511 2.97321 D2 0.94383 0.00067 0.00000 0.00601 0.00600 0.94983 D3 -1.17155 -0.00035 0.00000 0.00797 0.00801 -1.16354 D4 0.94379 -0.00100 0.00000 0.00694 0.00697 0.95076 D5 -1.08048 -0.00086 0.00000 0.00783 0.00786 -1.07262 D6 3.08732 -0.00188 0.00000 0.00978 0.00987 3.09719 D7 -1.17711 -0.00131 0.00000 0.00769 0.00775 -1.16936 D8 3.08181 -0.00117 0.00000 0.00857 0.00864 3.09045 D9 0.96642 -0.00219 0.00000 0.01053 0.01065 0.97707 D10 0.17937 -0.00061 0.00000 -0.01117 -0.01116 0.16822 D11 -3.02263 -0.00248 0.00000 0.01065 0.01077 -3.01186 D12 2.22874 0.00137 0.00000 -0.01310 -0.01315 2.21559 D13 -0.97327 -0.00051 0.00000 0.00872 0.00878 -0.96449 D14 -1.94581 0.00064 0.00000 -0.01365 -0.01368 -1.95949 D15 1.13537 -0.00123 0.00000 0.00817 0.00825 1.14361 D16 0.42379 0.00031 0.00000 -0.00742 -0.00742 0.41637 D17 2.46981 -0.00017 0.00000 -0.00757 -0.00759 2.46222 D18 -1.69993 -0.00120 0.00000 -0.00907 -0.00906 -1.70899 D19 2.56122 0.00029 0.00000 -0.00457 -0.00455 2.55667 D20 -1.67595 -0.00019 0.00000 -0.00473 -0.00472 -1.68067 D21 0.43750 -0.00121 0.00000 -0.00623 -0.00619 0.43131 D22 -1.67800 0.00016 0.00000 -0.00549 -0.00548 -1.68349 D23 0.36801 -0.00032 0.00000 -0.00565 -0.00565 0.36236 D24 2.48146 -0.00134 0.00000 -0.00715 -0.00712 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0.00000 0.00219 0.00217 -1.15806 D62 0.88302 0.00134 0.00000 0.00197 0.00195 0.88496 D63 3.00608 0.00252 0.00000 0.00333 0.00330 3.00938 D64 3.00176 -0.00012 0.00000 0.00198 0.00199 3.00374 D65 -1.23819 -0.00049 0.00000 0.00176 0.00177 -1.23642 D66 0.88488 0.00070 0.00000 0.00312 0.00311 0.88799 D67 0.97078 -0.00020 0.00000 0.00162 0.00163 0.97241 D68 3.01403 -0.00056 0.00000 0.00141 0.00141 3.01543 D69 -1.14609 0.00062 0.00000 0.00276 0.00275 -1.14334 D70 0.43944 -0.00082 0.00000 -0.00519 -0.00517 0.43427 D71 2.48341 -0.00049 0.00000 -0.00602 -0.00602 2.47739 D72 -1.70735 -0.00004 0.00000 -0.00806 -0.00809 -1.71544 D73 -1.67399 -0.00042 0.00000 -0.00395 -0.00393 -1.67792 D74 0.36999 -0.00009 0.00000 -0.00478 -0.00478 0.36520 D75 2.46241 0.00036 0.00000 -0.00682 -0.00685 2.45556 D76 2.56316 -0.00004 0.00000 -0.00373 -0.00371 2.55945 D77 -1.67605 0.00028 0.00000 -0.00456 -0.00456 -1.68061 D78 0.41638 0.00073 0.00000 -0.00660 -0.00663 0.40975 D79 3.08953 -0.00224 0.00000 0.01098 0.01107 3.10060 D80 -1.16250 -0.00009 0.00000 0.00938 0.00940 -1.15310 D81 0.81318 -0.00262 0.00000 0.01113 0.01124 0.82442 D82 0.93821 -0.00086 0.00000 0.00806 0.00808 0.94629 D83 2.96936 0.00129 0.00000 0.00645 0.00641 2.97577 D84 -1.33814 -0.00124 0.00000 0.00820 0.00824 -1.32989 D85 -1.08133 -0.00115 0.00000 0.00885 0.00889 -1.07244 D86 0.94983 0.00100 0.00000 0.00725 0.00722 0.95704 D87 2.92552 -0.00153 0.00000 0.00899 0.00905 2.93456 D88 1.67064 0.00556 0.00000 0.03506 0.03553 1.70617 D89 -2.46222 -0.00753 0.00000 -0.03448 -0.03483 -2.49705 D90 -0.38925 0.00816 0.00000 0.03385 0.03422 -0.35503 D91 1.76107 -0.00493 0.00000 -0.03569 -0.03614 1.72493 D92 -2.64548 0.00455 0.00000 0.03624 0.03673 -2.60875 D93 -0.49516 -0.00854 0.00000 -0.03330 -0.03364 -0.52879 D94 2.94885 0.00362 0.00000 0.05710 0.05704 3.00589 D95 -0.57108 -0.00293 0.00000 0.04581 0.04604 -0.52505 D96 0.66089 0.02324 0.00000 0.11244 0.11168 0.77257 D97 -2.85904 0.01669 0.00000 0.10115 0.10068 -2.75837 D98 -2.89781 -0.00734 0.00000 -0.04723 -0.04732 -2.94513 D99 0.63151 -0.00060 0.00000 -0.03635 -0.03665 0.59486 D100 -0.66470 -0.02177 0.00000 -0.10319 -0.10250 -0.76720 D101 2.86462 -0.01502 0.00000 -0.09232 -0.09183 2.77279 D102 -0.34860 -0.01030 0.00000 -0.06871 -0.06845 -0.41705 D103 2.74609 -0.01318 0.00000 -0.05812 -0.05787 2.68822 D104 -3.10104 -0.00424 0.00000 -0.05687 -0.05686 3.12529 D105 -0.00635 -0.00712 0.00000 -0.04628 -0.04629 -0.05263 D106 0.36076 0.00718 0.00000 0.05019 0.04994 0.41070 D107 -2.73505 0.01088 0.00000 0.04626 0.04599 -2.68906 D108 3.08944 0.00287 0.00000 0.03971 0.03969 3.12914 D109 -0.00636 0.00658 0.00000 0.03577 0.03574 0.02938 D110 3.01402 -0.00447 0.00000 0.01848 0.01856 3.03259 D111 -0.06790 -0.00346 0.00000 -0.00367 -0.00348 -0.07138 D112 -0.08096 -0.00150 0.00000 0.00803 0.00810 -0.07286 D113 3.12030 -0.00049 0.00000 -0.01413 -0.01394 3.10636 D114 -3.01550 0.00493 0.00000 -0.00879 -0.00891 -3.02441 D115 0.06646 0.00393 0.00000 0.01336 0.01313 0.07959 D116 0.07994 0.00124 0.00000 -0.00480 -0.00490 0.07504 D117 -3.12128 0.00025 0.00000 0.01734 0.01713 -3.10415 Item Value Threshold Converged? Maximum Force 0.167640 0.000450 NO RMS Force 0.017865 0.000300 NO Maximum Displacement 0.191195 0.001800 NO RMS Displacement 0.030801 0.001200 NO Predicted change in Energy=-2.924196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:20:32 2009, MaxMem= 157286400 cpu: 0.6 (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 2.441906 4.586780 1.437610 2 1 0 2.029919 3.785270 2.109328 3 1 0 1.564770 5.061680 0.917894 4 6 0 3.326739 3.935832 0.382629 5 1 0 3.597014 4.701492 -0.391983 6 1 0 2.717761 3.145370 -0.131516 7 6 0 4.589729 3.303488 0.939673 8 1 0 4.436455 3.050657 2.022421 9 1 0 4.794020 2.341519 0.400307 10 6 0 5.791210 4.216008 0.795951 11 1 0 5.526240 5.227216 1.210847 12 1 0 6.022514 4.360643 -0.292166 13 6 0 7.021793 3.686104 1.505634 14 1 0 7.599541 3.026198 0.806776 15 1 0 6.721208 3.052328 2.381171 16 6 0 7.916454 4.814765 1.987635 17 1 0 8.961016 4.429667 2.122700 18 1 0 7.960983 5.613587 1.201183 19 6 0 7.420866 5.396585 3.297084 20 1 0 6.304160 5.278658 3.359954 21 1 0 7.858535 4.816252 4.151504 22 6 0 7.762630 6.864493 3.456093 23 1 0 8.875709 6.974382 3.539625 24 1 0 7.441578 7.427055 2.539476 25 6 0 7.102319 7.471741 4.681048 26 1 0 6.891094 6.667642 5.434756 27 1 0 7.814430 8.195465 5.159684 28 6 0 5.819454 8.236164 4.391799 29 1 0 5.391791 8.605288 5.364329 30 1 0 6.064302 9.143978 3.775972 31 6 0 5.231375 7.238415 3.562964 32 6 0 4.215967 6.333524 4.320806 33 6 0 4.412254 7.699087 2.351356 34 6 0 3.412937 5.391479 3.608191 35 1 0 4.403595 6.179290 5.368680 36 6 0 3.620478 6.792339 1.638009 37 1 0 4.776035 8.596776 1.883268 38 6 0 3.149617 5.603804 2.236784 39 1 0 3.038537 4.510578 4.098727 40 1 0 3.402132 6.991758 0.603837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123991 0.000000 3 H 1.124723 1.806959 0.000000 4 C 1.523039 2.164694 2.158374 0.000000 5 H 2.166759 3.090599 2.444490 1.122189 0.000000 6 H 2.148468 2.429811 2.470404 1.122510 1.806223 7 C 2.551063 2.855316 3.498870 1.518321 2.170991 8 H 2.584551 2.517663 3.675700 2.168852 3.042904 9 H 3.413156 3.556040 4.253849 2.166808 2.762249 10 C 3.430311 4.007218 4.311940 2.514547 2.541924 11 H 3.158274 3.887253 3.975735 2.681682 2.562686 12 H 3.982966 4.694575 4.671957 2.811230 2.451365 13 C 4.668105 5.029223 5.658334 3.870003 4.044882 14 H 5.425363 5.770053 6.369772 4.389096 4.501538 15 H 4.642981 4.755975 5.724293 4.036975 4.491181 16 C 5.506831 5.977120 6.445868 4.941057 4.932846 17 H 6.556891 6.961000 7.520336 5.917498 5.930432 18 H 5.618758 6.272558 6.426227 4.996109 4.734376 19 C 5.376195 5.750601 6.329816 5.233519 5.358564 20 H 4.369338 4.697171 5.335969 4.419579 4.662488 21 H 6.062817 6.261483 7.080110 5.959591 6.230329 22 C 6.129629 6.645251 6.935853 6.140062 6.069482 23 H 7.177252 7.686419 7.998859 7.070395 6.963347 24 H 5.854741 6.537101 6.539221 5.811414 5.550029 25 C 6.368857 6.777393 7.115770 6.725627 6.759962 26 H 6.332648 6.557253 7.165953 6.759541 6.976216 27 H 7.465953 7.887652 8.177508 7.816911 7.798426 28 C 5.783863 6.275406 6.344108 6.385917 6.349624 29 H 6.345814 6.717871 6.853761 7.133414 7.183034 30 H 6.273575 6.911563 6.714131 6.792188 6.572293 31 C 4.396526 4.928143 5.017825 4.964799 4.974809 32 C 3.809361 4.020329 4.497360 4.695625 5.025636 33 C 3.795216 4.588253 4.137500 4.383643 4.144407 34 C 2.510352 2.596005 3.280578 3.539857 4.063417 35 H 4.673075 4.689248 5.396062 5.572560 6.001642 36 C 2.508721 3.434310 2.782029 3.133990 2.914285 37 H 4.661206 5.544623 4.872482 5.106543 4.662628 38 C 1.474405 2.139400 2.131926 2.500278 2.815092 39 H 2.728244 2.345440 3.548718 3.771309 4.529328 40 H 2.720502 3.798821 2.683233 3.064850 2.504987 6 7 8 9 10 6 H 0.000000 7 C 2.162570 0.000000 8 H 2.757232 1.122391 0.000000 9 H 2.289075 1.121622 1.806097 0.000000 10 C 3.384162 1.515555 2.167402 2.159776 0.000000 11 H 3.744806 2.156691 2.565870 3.085509 1.124672 12 H 3.524782 2.165150 3.096604 2.462839 1.121793 13 C 4.636523 2.526191 2.711979 2.827123 1.516174 14 H 4.972561 3.025478 3.388731 2.916325 2.164677 15 H 4.727562 2.585383 2.312747 2.853617 2.175309 16 C 5.856970 3.801222 3.901753 4.287908 2.509040 17 H 6.760853 4.666474 4.731107 4.968989 3.442903 18 H 5.946390 4.095155 4.434561 4.623579 2.612538 19 C 6.240390 4.237190 4.004353 4.962365 3.210172 20 H 5.440914 3.563472 3.200203 4.434729 2.822490 21 H 6.896642 4.825910 4.400108 5.439397 3.986710 22 C 7.221739 5.392627 5.259676 6.213515 4.239967 23 H 8.127665 6.213280 6.115922 6.926683 4.964928 24 H 6.912415 5.262720 5.333945 6.119501 4.009291 25 C 7.816816 6.138838 5.806988 7.069100 5.235721 26 H 7.797852 6.067915 5.545435 6.961231 5.360854 27 H 8.914948 7.220708 6.908124 8.126699 6.242728 28 C 7.483119 6.144973 5.866525 7.192383 5.393753 29 H 8.195453 6.951976 6.552475 8.014590 6.347865 30 H 7.902601 6.658099 6.546249 7.699493 5.765413 31 C 6.059741 4.772528 4.532382 5.845791 4.135785 32 C 5.677334 4.555533 4.013527 5.624995 4.403392 33 C 5.456400 4.620134 4.660117 5.714532 4.056185 34 C 4.417430 3.586856 3.006942 4.636828 3.866084 35 H 6.503758 5.284032 4.581143 6.290124 5.166217 36 C 4.152890 3.687709 3.848867 4.766436 3.472552 37 H 6.165523 5.379961 5.558247 6.428666 4.626442 38 C 3.440820 3.007968 2.867134 4.088913 3.313606 39 H 4.456641 3.720603 2.897687 4.633017 4.309559 40 H 3.975401 3.889281 4.314450 4.858344 3.667340 11 12 13 14 15 11 H 0.000000 12 H 1.804518 0.000000 13 C 2.167626 2.164634 0.000000 14 H 3.050627 2.339963 1.121459 0.000000 15 H 2.743673 3.057219 1.121868 1.803017 0.000000 16 C 2.546888 2.998454 1.518756 2.166525 2.165564 17 H 3.642148 3.804094 2.166620 2.356904 2.642084 18 H 2.465228 2.749112 2.165632 2.642116 3.080496 19 C 2.823239 3.988894 2.508844 3.442716 2.612270 20 H 2.286147 3.776249 2.547495 3.642843 2.467486 21 H 3.775706 4.829571 2.996332 3.802443 2.745727 22 C 3.566966 4.831843 3.802012 4.666689 4.095439 23 H 4.437876 5.445639 4.287996 4.968423 4.622380 24 H 3.205163 4.408495 3.903815 4.732309 4.436466 25 C 4.423145 5.964710 4.941740 5.917775 4.996588 26 H 4.666804 6.234926 4.934031 5.931291 4.735371 27 H 5.444229 6.902136 5.857875 6.761309 5.947026 28 C 4.388417 6.082798 5.520745 6.569996 5.632756 29 H 5.355451 7.100053 6.461023 7.534699 6.442200 30 H 4.712791 6.279473 5.988290 6.971392 6.283725 31 C 3.108750 4.875398 4.478518 5.563053 4.597778 32 C 3.551419 5.332484 4.775635 5.893673 4.561213 33 C 2.941407 4.552621 4.860965 5.863481 5.188885 34 C 3.200045 4.804716 4.511418 5.565081 4.233422 35 H 4.410709 6.162269 5.290942 6.400549 4.906571 36 C 2.502800 3.925366 4.608163 5.541453 4.914723 37 H 3.516944 4.922504 5.413016 6.337378 5.896822 38 C 2.615855 4.024248 4.382453 5.337676 4.391712 39 H 3.878412 5.310983 4.823921 5.817480 4.317240 40 H 2.827349 3.819946 4.984228 5.777983 5.449247 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121876 1.803032 0.000000 19 C 1.516173 2.164756 2.175228 0.000000 20 H 2.167475 3.051305 2.741812 1.124674 0.000000 21 H 2.164645 2.341144 3.057881 1.121773 1.804564 22 C 2.526147 3.023647 2.586258 1.515534 2.156676 23 H 2.827153 2.913851 2.856012 2.159824 3.085552 24 H 2.711844 3.386255 2.312894 2.167305 2.565642 25 C 3.869989 4.387950 4.037264 2.514578 2.681783 26 H 4.045635 4.501424 4.492086 2.542811 2.564873 27 H 4.636964 4.971837 4.728351 3.384952 3.745358 28 C 4.677968 5.432093 4.652321 3.438914 3.169620 29 H 5.669573 6.378349 5.734353 4.322780 3.989537 30 H 5.036934 5.774858 4.763465 4.014045 3.895036 31 C 3.945300 4.886066 3.958388 2.873483 2.243375 32 C 4.630758 5.565233 4.927017 3.492454 2.529136 33 C 4.553134 5.606480 4.273837 3.904826 3.233428 34 C 4.820837 5.823481 5.150508 4.019988 2.904052 35 H 5.062961 5.862393 5.508454 3.742735 2.908310 36 C 4.742199 5.859905 4.518877 4.375341 3.529657 37 H 4.916984 5.910684 4.416848 4.385799 3.940264 38 C 4.838119 5.929921 4.921565 4.405762 3.364279 39 H 5.323844 6.243956 5.817462 4.542295 3.435117 40 H 5.199356 6.306539 4.799926 5.093955 4.353466 21 22 23 24 25 21 H 0.000000 22 C 2.165199 0.000000 23 H 2.463040 1.121606 0.000000 24 H 3.096576 1.122380 1.806085 0.000000 25 C 2.811388 1.518313 2.166823 2.168738 0.000000 26 H 2.451596 2.171044 2.761215 3.043417 1.122171 27 H 3.526677 2.162497 2.289530 2.755896 1.122484 28 C 3.988909 2.555965 3.414526 2.591726 1.521102 29 H 4.681086 3.506082 4.257592 3.683701 2.162801 30 H 4.699948 2.860540 3.559075 2.524606 2.166338 31 C 3.621495 2.560955 3.653961 2.442972 2.192028 32 C 3.949567 3.688966 4.768033 3.843633 3.123514 33 C 4.840261 3.625190 4.675427 3.047326 3.565894 34 C 4.515464 4.594859 5.687896 4.638499 4.369216 35 H 3.908453 3.925635 4.896675 4.334819 3.070241 36 C 5.308833 4.524164 5.591667 3.976973 4.673852 37 H 5.379504 3.793986 4.709885 2.983953 3.808526 38 C 5.143958 4.935173 6.030258 4.672986 5.008740 39 H 4.829970 5.317043 6.360465 5.506712 5.061809 40 H 6.097401 5.212053 6.211216 4.500367 5.526791 26 27 28 29 30 26 H 0.000000 27 H 1.806227 0.000000 28 C 2.167125 2.138044 0.000000 29 H 2.450988 2.465566 1.124706 0.000000 30 H 3.093120 2.424311 1.123975 1.807024 0.000000 31 C 2.565941 3.183965 1.424187 2.266934 2.090529 32 C 2.916988 4.137569 2.489227 2.762682 3.407615 33 C 4.088506 4.439358 2.536153 3.295254 2.616582 34 C 4.130678 5.444502 3.807571 4.162745 4.597731 35 H 2.535844 3.967674 2.681359 2.619545 3.752871 36 C 5.012760 5.653335 3.808345 4.506639 4.009161 37 H 4.561589 4.486401 2.740710 3.535111 2.354015 38 C 5.035616 6.084450 4.324517 4.880347 4.837078 39 H 4.613035 6.124800 4.658260 4.889397 5.543268 40 H 5.967887 6.455464 4.662687 5.405969 4.667080 31 32 33 34 35 31 C 0.000000 32 C 1.556986 0.000000 33 C 1.533353 2.404585 0.000000 34 C 2.592283 1.428330 2.811285 0.000000 35 H 2.251128 1.075654 3.378477 2.168265 0.000000 36 C 2.549397 2.786130 1.399274 2.426335 3.860960 37 H 2.207682 3.373067 1.075773 3.886814 4.258057 38 C 2.960477 2.452090 2.448999 1.412508 3.422342 39 H 3.540717 2.181466 3.886772 1.075541 2.502153 40 H 3.487607 3.861536 2.138804 3.403991 4.936270 36 37 38 39 40 36 C 0.000000 37 H 2.156724 0.000000 38 C 1.411686 3.424630 0.000000 39 H 3.405910 4.962275 2.162016 0.000000 40 H 1.075618 2.469946 2.157938 4.301478 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7071379 0.4744544 0.3294037 Leave Link 202 at Thu May 7 15:20:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:20:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 555.492239004 ECS= 6.429843688 EG= 0.716847781 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.638930473 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 650.0787819813 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 Leave Link 301 at Thu May 7 15:20:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:20:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:20:34 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 15:20:34 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.679150573071183E-01 DIIS: error= 3.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.679150573071183E-01 IErMin= 1 ErrMin= 3.91D-03 ErrMax= 3.91D-03 EMaxC= 1.00D-01 BMatC= 8.69D-04 BMatP= 8.69D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.17D-04 MaxDP=9.59D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.643212160690609E-01 Delta-E= -0.003593841238 Rises=F Damp=F DIIS: error= 1.90D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.643212160690609E-01 IErMin= 2 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 8.69D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: -0.596D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.158D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.60D-04 MaxDP=8.10D-03 DE=-3.59D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.632926532756528E-01 Delta-E= -0.001028562793 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.632926532756528E-01 IErMin= 3 ErrMin= 4.14D-04 ErrMax= 4.14D-04 EMaxC= 1.00D-01 BMatC= 8.12D-06 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: 0.242D+00-0.809D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.241D+00-0.806D+00 0.157D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=2.57D-03 DE=-1.03D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.632281052088501E-01 Delta-E= -0.000064548067 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.632281052088501E-01 IErMin= 4 ErrMin= 3.95D-05 ErrMax= 3.95D-05 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 8.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-01 0.226D+00-0.526D+00 0.136D+01 Coeff: -0.643D-01 0.226D+00-0.526D+00 0.136D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=3.69D-04 DE=-6.45D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.632261344725293E-01 Delta-E= -0.000001970736 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.632261344725293E-01 IErMin= 5 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-02-0.153D-01 0.536D-01-0.431D+00 0.139D+01 Coeff: 0.390D-02-0.153D-01 0.536D-01-0.431D+00 0.139D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.89D-04 DE=-1.97D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.632258466691837E-01 Delta-E= -0.000000287803 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.632258466691837E-01 IErMin= 6 ErrMin= 6.89D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-02-0.203D-01 0.417D-01-0.273D-01-0.407D+00 0.141D+01 Coeff: 0.595D-02-0.203D-01 0.417D-01-0.273D-01-0.407D+00 0.141D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=8.77D-05 DE=-2.88D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.632257936633778E-01 Delta-E= -0.000000053006 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.632257936633778E-01 IErMin= 7 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.793D-02-0.173D-01 0.431D-01 0.350D-02-0.554D+00 Coeff-Com: 0.152D+01 Coeff: -0.230D-02 0.793D-02-0.173D-01 0.431D-01 0.350D-02-0.554D+00 Coeff: 0.152D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=4.46D-05 DE=-5.30D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.632257837171437E-01 Delta-E= -0.000000009946 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.632257837171437E-01 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 7.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-03-0.282D-02 0.614D-02-0.181D-01 0.386D-01 0.556D-01 Coeff-Com: -0.560D+00 0.148D+01 Coeff: 0.820D-03-0.282D-02 0.614D-02-0.181D-01 0.386D-01 0.556D-01 Coeff: -0.560D+00 0.148D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=1.19D-05 DE=-9.95D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.632257822588826E-01 Delta-E= -0.000000001458 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.632257822588826E-01 IErMin= 9 ErrMin= 5.45D-07 ErrMax= 5.45D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.561D-03-0.122D-02 0.308D-02-0.678D-02 0.111D-02 Coeff-Com: 0.836D-01-0.548D+00 0.147D+01 Coeff: -0.163D-03 0.561D-03-0.122D-02 0.308D-02-0.678D-02 0.111D-02 Coeff: 0.836D-01-0.548D+00 0.147D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=6.35D-06 DE=-1.46D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.632257819949018E-01 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.632257819949018E-01 IErMin=10 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-04-0.178D-03 0.403D-03-0.912D-03 0.677D-03 0.523D-02 Coeff-Com: -0.263D-01 0.147D+00-0.755D+00 0.163D+01 Coeff: 0.499D-04-0.178D-03 0.403D-03-0.912D-03 0.677D-03 0.523D-02 Coeff: -0.263D-01 0.147D+00-0.755D+00 0.163D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=3.83D-06 DE=-2.64D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.632257819223696E-01 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.632257819223696E-01 IErMin=11 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 4.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04 0.542D-04-0.125D-03 0.381D-03-0.113D-02-0.546D-03 Coeff-Com: 0.725D-02 0.203D-02 0.520D-01-0.685D+00 0.163D+01 Coeff: -0.144D-04 0.542D-04-0.125D-03 0.381D-03-0.113D-02-0.546D-03 Coeff: 0.725D-02 0.203D-02 0.520D-01-0.685D+00 0.163D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.10D-06 DE=-7.25D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.632257819007691E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.632257819007691E-01 IErMin=12 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-05-0.206D-04 0.277D-04 0.621D-04-0.276D-03 0.935D-03 Coeff-Com: -0.327D-02 0.825D-02 0.121D-01-0.223D-01-0.369D+00 0.137D+01 Coeff: 0.686D-05-0.206D-04 0.277D-04 0.621D-04-0.276D-03 0.935D-03 Coeff: -0.327D-02 0.825D-02 0.121D-01-0.223D-01-0.369D+00 0.137D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=6.94D-07 DE=-2.16D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.632257819025881E-01 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.632257819007691E-01 IErMin=13 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 2.59D-14 BMatP= 2.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.847D-05-0.181D-04 0.481D-04-0.825D-04-0.184D-03 Coeff-Com: 0.110D-02-0.342D-02 0.527D-02 0.152D-01-0.305D-01-0.280D+00 Coeff-Com: 0.129D+01 Coeff: -0.251D-05 0.847D-05-0.181D-04 0.481D-04-0.825D-04-0.184D-03 Coeff: 0.110D-02-0.342D-02 0.527D-02 0.152D-01-0.305D-01-0.280D+00 Coeff: 0.129D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.08D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.632257818996322E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.08D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.632257818996322E-01 IErMin=14 ErrMin= 3.08D-09 ErrMax= 3.08D-09 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 2.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-06-0.413D-06 0.254D-06-0.991D-06-0.220D-05 0.879D-04 Coeff-Com: -0.372D-03 0.744D-03-0.551D-03-0.114D-02 0.520D-02 0.260D-01 Coeff-Com: -0.326D+00 0.130D+01 Coeff: 0.162D-06-0.413D-06 0.254D-06-0.991D-06-0.220D-05 0.879D-04 Coeff: -0.372D-03 0.744D-03-0.551D-03-0.114D-02 0.520D-02 0.260D-01 Coeff: -0.326D+00 0.130D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.63D-09 MaxDP=4.62D-08 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.63D-09 MaxDP=4.62D-08 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.632257818996E-01 A.U. after 15 cycles Convg = 0.2626D-08 -V/T = 1.0004 KE=-1.434925255022D+02 PE=-1.097489345857D+03 EE= 5.909663151595D+02 Leave Link 502 at Thu May 7 15:20:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:20:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:20:36 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.4521114217 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:20:37 2009, MaxMem= 157286400 cpu: 0.2 (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 1.795D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:20:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:20:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.982558943432 Leave Link 401 at Thu May 7 15:20:39 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:20:43 2009, MaxMem= 157286400 cpu: 3.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000664 CU -0.000655 UV -0.000919 TOTAL -230.560659 ITN= 1 MaxIt= 64 E= -230.5584207860 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5613887375 DE=-2.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5620365985 DE=-6.48D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5622225561 DE=-1.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5623107480 DE=-8.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5623509162 DE=-4.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5623743254 DE=-2.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5623869645 DE=-1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5623946263 DE=-7.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5623990694 DE=-4.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5624017825 DE=-2.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5624034037 DE=-1.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5624043943 DE=-9.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5624049934 DE=-5.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5624053590 DE=-3.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5624055809 DE=-2.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5624057159 DE=-1.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5624057978 DE=-8.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5624058474 DE=-4.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5624058773 DE=-2.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5624058953 DE=-1.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5624059061 DE=-1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5624059125 DE=-6.39D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6964227171 ( 3) 0.9022230 ( 29)-0.2303610 ( 26)-0.2021888 ( 14)-0.1663636 ( 55)-0.1235543 ( 66) 0.1140776 ( 110)-0.0589326 ( 12)-0.0574352 ( 60) 0.0503872 ( 74) 0.0428826 ( 67)-0.0413122 ( 21)-0.0402917 ( 40)-0.0399271 ( 57) 0.0396649 ( 119)-0.0395937 ( 13)-0.0392427 ( 50) 0.0356655 ( 11)-0.0325855 ( 108)-0.0314749 ( 75) 0.0297147 ( 1)-0.0291456 ( 124)-0.0289157 ( 7)-0.0276097 ( 135)-0.0246140 ( 98)-0.0245376 ( 157)-0.0230730 ( 158) 0.0227055 ( 54)-0.0221520 ( 146) 0.0212115 ( 8) 0.0197542 ( 103)-0.0196984 ( 22)-0.0172508 ( 27) 0.0163350 ( 5)-0.0156801 ( 82)-0.0152058 ( 114)-0.0146742 ( 122) 0.0146426 ( 30)-0.0140511 ( 6) 0.0139734 ( 117) 0.0139397 ( 149)-0.0132123 ( 133) 0.0131413 ( 101) 0.0119580 ( 44) 0.0116928 ( 88)-0.0108646 ( 61)-0.0100741 ( 83) 0.0097308 ( 105) 0.0094470 ( 51) 0.0094188 ( 97) 0.0092145 ( ( 2) EIGENVALUE -230.5624059163 ( 2) 0.7016271 ( 35)-0.4633311 ( 8) 0.2007101 ( 61) 0.1770693 ( 46)-0.1758835 ( 42) 0.1510842 ( 4)-0.1298091 ( 25)-0.1180126 ( 37)-0.1137888 ( 5) 0.1038616 ( 36)-0.0988553 ( 118) 0.0942537 ( 51) 0.0895215 ( 23)-0.0802713 ( 120)-0.0725463 ( 48)-0.0709896 ( 24)-0.0703297 ( 28) 0.0699363 ( 65) 0.0688822 ( 105) 0.0669829 ( 63) 0.0622654 ( 59) 0.0583512 ( 32)-0.0561536 ( 115)-0.0535401 ( 38)-0.0530186 ( 15) 0.0513232 ( 107)-0.0447570 ( 79)-0.0426532 ( 93) 0.0408986 ( 62)-0.0394295 ( 132)-0.0361428 ( 53)-0.0357155 ( 12) 0.0353589 ( 81)-0.0352376 ( 129) 0.0342354 ( 90)-0.0338045 ( 134) 0.0337064 ( 128)-0.0314543 ( 7)-0.0304100 ( 58)-0.0296201 ( 145)-0.0277597 ( 148)-0.0271728 ( 140) 0.0271260 ( 137) 0.0258535 ( 26)-0.0236742 ( 49) 0.0224316 ( 64)-0.0217191 ( 112)-0.0213856 ( 136)-0.0196478 ( 14) 0.0195564 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.152696D+01 2 -0.114485D-01 0.185619D+01 3 -0.112096D+00 -0.354661D-01 0.787819D+00 4 0.113594D-01 -0.529752D-03 -0.195183D-01 0.127571D+01 5 0.350265D-02 -0.259901D-02 -0.406132D-02 0.616907D-01 0.426201D+00 6 0.568533D-01 -0.103146D-01 -0.764738D-02 -0.507248D-03 -0.171289D-02 6 6 0.127124D+00 Density Matrix for State 1 1 2 3 4 5 1 0.181158D+01 2 0.114484D-01 0.194167D+01 3 0.112096D+00 0.354661D-01 0.190806D+00 4 -0.113594D-01 0.529782D-03 0.195184D-01 0.186141D+01 5 -0.350265D-02 0.259901D-02 0.406132D-02 -0.616906D-01 0.137844D+00 6 -0.568533D-01 0.103146D-01 0.764732D-02 0.507244D-03 0.171291D-02 6 6 0.566888D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.166927D+01 2 -0.287841D-07 0.189893D+01 3 0.212413D-07 0.505390D-08 0.489312D+00 4 0.247947D-07 0.150032D-07 0.101212D-07 0.156856D+01 5 0.221165D-08 0.276714D-08 0.204258D-09 0.361119D-07 0.282022D+00 6 0.112497D-07 0.905008D-08 -0.272368D-07 -0.166556D-08 0.113976D-07 6 6 0.919067D-01 MCSCF converged. Leave Link 510 at Thu May 7 15:25:23 2009, MaxMem= 157286400 cpu: 275.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:25:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:25:23 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1340168 Derivative Coupling 0.0001182780 0.0008879470 -0.0012597989 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009139026 0.0017795139 -0.0028934500 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026951519 0.0383034449 -0.0552003426 -0.0535471505 -0.0665224396 -0.0067598647 0.0499354105 0.0250284272 0.0681593193 0.0428864501 0.0269188095 0.0762396298 0.0009168789 -0.0003389384 -0.0005178182 -0.0503720354 -0.0771530714 -0.0064699396 -0.0007734334 0.0006653737 0.0000702342 0.0075098722 0.0508115478 -0.0718293666 -0.0044893041 0.0028829930 0.0019141358 0.0042059792 -0.0032636076 -0.0014527385 Unscaled Gradient Difference -0.0007826795 -0.0004167382 -0.0002999247 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0061859775 -0.0026265634 -0.0010297768 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0723816813 0.0122186183 0.0039645875 0.0140829909 -0.0185289680 -0.0324146327 0.0102722890 -0.0383843664 -0.0070396924 0.0133413622 0.0236575987 0.0018295698 0.0038717708 -0.0044816028 -0.0003043276 0.0137327182 0.0147154138 0.0199822551 0.0039130210 -0.0021898618 -0.0033621341 0.0154818510 0.0116699467 0.0163605467 -0.0039654917 0.0019894263 0.0014661271 -0.0037521280 0.0023770968 0.0008474022 Gradient of iOther State 0.0054006481 0.0023945318 0.0025429582 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0296276759 -0.0253598825 -0.0163398589 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1836853648 0.0281447284 0.0190975364 -0.0712091909 0.0040592851 0.0352150891 -0.0799839103 0.0224765929 -0.0270934790 -0.0100973293 -0.0212706026 0.0032107878 0.0009303770 0.0045506069 -0.0013498750 0.0036216806 0.0041330337 -0.0037712335 0.0037511730 0.0000814542 0.0077003506 -0.0179416824 -0.0111493422 -0.0140551594 0.0051263077 -0.0046160440 -0.0032338862 0.0063442376 -0.0034443616 -0.0019232302 Gradient of iVec State. 0.0046179686 0.0019777936 0.0022430335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0234416984 -0.0279864459 -0.0173696357 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1113036835 0.0403633466 0.0230621240 -0.0571262000 -0.0144696829 0.0028004564 -0.0697116213 -0.0159077734 -0.0341331714 0.0032440329 0.0023869961 0.0050403575 0.0048021477 0.0000690041 -0.0016542026 0.0173543989 0.0188484475 0.0162110216 0.0076641941 -0.0021084076 0.0043382165 -0.0024598314 0.0005206045 0.0023053873 0.0011608160 -0.0026266177 -0.0017677591 0.0025921096 -0.0010672648 -0.0010758280 The angle between DerCp and UGrDif has cos=-0.056 and it is: 1.627 rad or : 93.23 degrees. The length**2 of DerCp is:0.0444 and GrDif is:0.0110 But the length of DerCp is:0.2107 and GrDif is:0.1047 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2107) and UGrDif(L=0.1047) is 93.23 degs Angle of Force (L=0.1645) and UGrDif(L=0.1047) is 114.17 degs Angle of Force (L=0.1645) and DerCp (L=0.2107) is 96.05 degs Projected Gradient of iVec State. 0.0041175585 0.0017944026 0.0019198837 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0193005449 -0.0295265624 -0.0183349893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0641962250 0.0522174163 0.0201000051 -0.0532986952 -0.0332952167 -0.0190976898 -0.0579605269 -0.0385132809 -0.0318792941 0.0162944030 0.0205825336 0.0139132505 0.0074287934 -0.0028986354 -0.0019055365 0.0212722762 0.0207134249 0.0286394302 0.0101476712 -0.0034748373 0.0021445392 0.0084301504 0.0132747659 0.0057831735 -0.0018868253 -0.0010341603 -0.0006153753 0.0005595145 0.0001601497 -0.0006673973 Projected Ivec Gradient: RMS= 0.01357 MAX= 0.06420 Leave Link 1003 at Thu May 7 15:26:49 2009, MaxMem= 157286400 cpu: 85.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.111303683 RMS 0.015020389 Leave Link 716 at Thu May 7 15:26:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:26:50 2009, MaxMem= 157286400 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.626030651 ECS= 2.137598539 EG= 0.215106419 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.978735609 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2631574442 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 Leave Link 301 at Thu May 7 15:26:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:26:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:26:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:26:53 2009, MaxMem= 157286400 cpu: 0.3 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.134087442561409 DIIS: error= 3.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.134087442561409 IErMin= 1 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 7.83D-04 BMatP= 7.83D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.04D-03 MaxDP=9.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.130755025894658 Delta-E= -0.003332416667 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.130755025894658 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 7.83D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: -0.624D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.612D+00 0.161D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.64D-03 MaxDP=8.12D-03 DE=-3.33D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.129755543571122 Delta-E= -0.000999482324 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.129755543571122 IErMin= 3 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 7.21D-06 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: 0.263D+00-0.848D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D+00-0.845D+00 0.158D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.73D-04 MaxDP=2.47D-03 DE=-9.99D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.129699621598178 Delta-E= -0.000055921973 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.129699621598178 IErMin= 4 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 7.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D+00 0.396D+00-0.797D+00 0.152D+01 Coeff: -0.121D+00 0.396D+00-0.797D+00 0.152D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=2.82D-04 DE=-5.59D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.129698617648785 Delta-E= -0.000001003949 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.129698617648785 IErMin= 5 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 9.68D-09 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-01-0.957D-01 0.200D+00-0.565D+00 0.143D+01 Coeff: 0.289D-01-0.957D-01 0.200D+00-0.565D+00 0.143D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.11D-04 DE=-1.00D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.129698526882763 Delta-E= -0.000000090766 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.129698526882763 IErMin= 6 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 9.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-03 0.316D-02-0.878D-02 0.845D-01-0.567D+00 0.149D+01 Coeff: -0.908D-03 0.316D-02-0.878D-02 0.845D-01-0.567D+00 0.149D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=4.69D-05 DE=-9.08D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.129698514306426 Delta-E= -0.000000012576 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.129698514306426 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.969D-02-0.187D-01 0.167D-01 0.142D+00-0.755D+00 Coeff-Com: 0.161D+01 Coeff: -0.297D-02 0.969D-02-0.187D-01 0.167D-01 0.142D+00-0.755D+00 Coeff: 0.161D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.74D-05 DE=-1.26D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.129698512440811 Delta-E= -0.000000001866 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.129698512440811 IErMin= 8 ErrMin= 5.68D-07 ErrMax= 5.68D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.701D-02 0.139D-01-0.210D-01-0.292D-01 0.325D+00 Coeff-Com: -0.107D+01 0.178D+01 Coeff: 0.214D-02-0.701D-02 0.139D-01-0.210D-01-0.292D-01 0.325D+00 Coeff: -0.107D+01 0.178D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=6.85D-06 DE=-1.87D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.129698512130972 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.129698512130972 IErMin= 9 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.359D-02-0.713D-02 0.121D-01 0.241D-02-0.125D+00 Coeff-Com: 0.520D+00-0.120D+01 0.179D+01 Coeff: -0.110D-02 0.359D-02-0.713D-02 0.121D-01 0.241D-02-0.125D+00 Coeff: 0.520D+00-0.120D+01 0.179D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=3.58D-06 DE=-3.10D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.129698512078790 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.129698512078790 IErMin=10 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 5.70D-13 BMatP= 3.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.176D-02 0.348D-02-0.562D-02-0.204D-02 0.606D-01 Coeff-Com: -0.259D+00 0.655D+00-0.142D+01 0.197D+01 Coeff: 0.539D-03-0.176D-02 0.348D-02-0.562D-02-0.204D-02 0.606D-01 Coeff: -0.259D+00 0.655D+00-0.142D+01 0.197D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.79D-06 DE=-5.22D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.129698512068330 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.129698512068330 IErMin=11 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 4.89D-14 BMatP= 5.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-04 0.253D-03-0.505D-03 0.939D-03-0.884D-03-0.467D-02 Coeff-Com: 0.322D-01-0.106D+00 0.344D+00-0.800D+00 0.153D+01 Coeff: -0.773D-04 0.253D-03-0.505D-03 0.939D-03-0.884D-03-0.467D-02 Coeff: 0.322D-01-0.106D+00 0.344D+00-0.800D+00 0.153D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=4.11D-07 DE=-1.05D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.129698512067748 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.54D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.129698512067748 IErMin=12 ErrMin= 5.54D-09 ErrMax= 5.54D-09 EMaxC= 1.00D-01 BMatC= 3.47D-15 BMatP= 4.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-05-0.254D-04 0.519D-04-0.929D-04 0.139D-03 0.303D-03 Coeff-Com: -0.349D-02 0.145D-01-0.683D-01 0.215D+00-0.660D+00 0.150D+01 Coeff: 0.772D-05-0.254D-04 0.519D-04-0.929D-04 0.139D-03 0.303D-03 Coeff: -0.349D-02 0.145D-01-0.683D-01 0.215D+00-0.660D+00 0.150D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=8.21D-08 DE=-5.83D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.129698512067719 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.74D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.129698512067719 IErMin=13 ErrMin= 1.74D-09 ErrMax= 1.74D-09 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 3.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-06 0.945D-06-0.290D-05 0.118D-04-0.977D-04 0.323D-03 Coeff-Com: -0.336D-03-0.170D-02 0.173D-01-0.641D-01 0.223D+00-0.686D+00 Coeff-Com: 0.151D+01 Coeff: -0.256D-06 0.945D-06-0.290D-05 0.118D-04-0.977D-04 0.323D-03 Coeff: -0.336D-03-0.170D-02 0.173D-01-0.641D-01 0.223D+00-0.686D+00 Coeff: 0.151D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=1.35D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=2.57D-09 MaxDP=1.35D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.129698512068 A.U. after 14 cycles Convg = 0.2572D-08 -V/T = 1.0026 KE=-4.936499251368D+01 PE=-1.664917014598D+02 EE= 9.772323504141D+01 Leave Link 502 at Thu May 7 15:26:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:26:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.129698512068 ONIOM: gridpoint 2 method: high system: model energy: -230.562405916259 ONIOM: gridpoint 3 method: low system: real energy: 0.063225781900 ONIOM: extrapolated energy = -230.628878646427 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2112) and UGrDif(L=0.1033) is 93.34 degs Angle of Force (L=0.1553) and UGrDif(L=0.1033) is 113.85 degs Angle of Force (L=0.1553) and DerCp (L=0.2112) is 96.43 degs Conical Intersection: SCoef= 2.59461078 EDif= -0.13401680 (' Scaled Projected Gradient of iVec State. ') 0.0015303156 0.0005263524 0.0008345818 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0025094175 -0.0262415613 -0.0151793019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1220410269 0.0734612466 0.0244919755 -0.0172173335 -0.0806841758 -0.1020666830 -0.0316964581 -0.1367825683 -0.0499405068 0.0504187908 0.0811235289 0.0185501522 0.0173389710 -0.0143701770 -0.0026842220 0.0564551009 0.0584279698 0.0797927816 0.0201644659 -0.0090807231 -0.0064616997 0.0486388468 0.0433167141 0.0480239368 -0.0120347337 0.0040565061 0.0031363689 -0.0090475213 0.0062468876 0.0015026167 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:26:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001530316 -0.000526352 -0.000834582 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.002509418 0.026241561 0.015179302 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.122041027 -0.073461247 -0.024491975 32 6 0.017217333 0.080684176 0.102066683 33 6 0.031696458 0.136782568 0.049940507 34 6 -0.050418791 -0.081123529 -0.018550152 35 1 -0.017338971 0.014370177 0.002684222 36 6 -0.056455101 -0.058427970 -0.079792782 37 1 -0.020164466 0.009080723 0.006461700 38 6 -0.048638847 -0.043316714 -0.048023937 39 1 0.012034734 -0.004056506 -0.003136369 40 1 0.009047521 -0.006246888 -0.001502617 ------------------------------------------------------------------- Cartesian Forces: Max 0.136782568 RMS 0.027624586 Leave Link 716 at Thu May 7 15:26:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.145115055 RMS 0.015507355 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.75987 0.00523 0.00525 0.00541 0.00562 Eigenvalues --- 0.00646 0.00760 0.00882 0.01097 0.01362 Eigenvalues --- 0.01464 0.01772 0.01843 0.01868 0.01977 Eigenvalues --- 0.02035 0.02207 0.02512 0.02958 0.03448 Eigenvalues --- 0.03595 0.03667 0.03704 0.03785 0.04122 Eigenvalues --- 0.04381 0.04803 0.04861 0.04909 0.04928 Eigenvalues --- 0.04977 0.04987 0.05022 0.05273 0.05634 Eigenvalues --- 0.06048 0.06609 0.06965 0.07342 0.07546 Eigenvalues --- 0.08222 0.08224 0.08288 0.08288 0.08450 Eigenvalues --- 0.08451 0.08595 0.08671 0.08718 0.09413 Eigenvalues --- 0.09613 0.11727 0.12117 0.12158 0.12204 Eigenvalues --- 0.12251 0.12327 0.12586 0.12820 0.14292 Eigenvalues --- 0.14820 0.14934 0.15989 0.15991 0.16482 Eigenvalues --- 0.20509 0.20692 0.20941 0.21834 0.21906 Eigenvalues --- 0.21926 0.21939 0.22855 0.24004 0.27486 Eigenvalues --- 0.29627 0.29901 0.30038 0.30358 0.30421 Eigenvalues --- 0.30478 0.30604 0.30639 0.30665 0.30764 Eigenvalues --- 0.31090 0.31091 0.31094 0.31095 0.31163 Eigenvalues --- 0.31164 0.31311 0.31313 0.31323 0.31324 Eigenvalues --- 0.31343 0.31345 0.31374 0.31375 0.31383 Eigenvalues --- 0.31385 0.31400 0.31401 0.31416 0.31417 Eigenvalues --- 0.35001 0.36475 0.36484 0.36487 0.36491 Eigenvalues --- 0.41088 0.41947 0.43692 0.455991000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is -7.60D-01 should be greater than 0.000000 Eigenvector: R34 R36 R38 R40 A63 1 0.44151 0.43434 0.34970 0.34698 0.22567 R33 R32 D102 D96 D106 1 0.22342 0.18222 0.11001 -0.10998 -0.10889 Angle between quadratic step and forces= 48.79 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.02907067 RMS(Int)= 0.00073375 Iteration 2 RMS(Cart)= 0.00106190 RMS(Int)= 0.00028943 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00028943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 R2 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R3 2.87813 -0.00099 0.00000 0.00019 0.00022 2.87834 R4 2.78622 -0.00291 0.00000 0.00156 0.00171 2.78793 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86921 0.00213 0.00000 -0.00003 -0.00009 2.86912 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86398 0.00372 0.00000 -0.00022 -0.00035 2.86363 R11 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R13 2.86515 0.00249 0.00000 -0.00005 -0.00012 2.86503 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R15 2.12002 -0.00001 0.00000 0.00000 0.00000 2.12002 R16 2.87003 0.00441 0.00000 -0.00033 -0.00048 2.86955 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12004 0.00001 0.00000 0.00000 0.00000 2.12004 R19 2.86515 0.00202 0.00000 -0.00024 -0.00030 2.86485 R20 2.12533 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.86394 0.00345 0.00000 -0.00034 -0.00046 2.86348 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86920 0.00163 0.00000 -0.00023 -0.00027 2.86892 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87447 -0.00157 0.00000 -0.00007 -0.00003 2.87444 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12401 0.00000 0.00000 0.00000 0.00000 2.12400 R31 2.69132 0.02388 0.00000 0.01342 0.01356 2.70488 R32 2.94228 0.05380 0.00000 0.04014 0.03987 2.98215 R33 2.89762 0.06227 0.00000 0.04557 0.04531 2.94292 R34 2.69915 0.13026 0.00000 0.07037 0.07037 2.76952 R35 2.03269 -0.00247 0.00000 -0.00059 -0.00059 2.03210 R36 2.64424 0.14512 0.00000 0.06976 0.06990 2.71415 R37 2.03292 -0.00206 0.00000 -0.00044 -0.00044 2.03247 R38 2.66925 0.05229 0.00000 0.03902 0.03935 2.70861 R39 2.03248 -0.00229 0.00000 -0.00187 -0.00187 2.03061 R40 2.66770 0.03970 0.00000 0.03505 0.03548 2.70318 R41 2.03262 -0.00155 0.00000 -0.00134 -0.00134 2.03128 A1 1.86648 -0.00096 0.00000 -0.00044 -0.00040 1.86608 A2 1.89877 0.00246 0.00000 -0.00045 -0.00058 1.89819 A3 1.92185 0.00152 0.00000 0.00002 -0.00003 1.92182 A4 1.88964 0.00184 0.00000 -0.00105 -0.00111 1.88852 A5 1.91086 0.00300 0.00000 -0.00150 -0.00166 1.90920 A6 1.97296 -0.00754 0.00000 0.00322 0.00357 1.97652 A7 1.90334 0.00009 0.00000 0.00077 0.00074 1.90408 A8 1.87870 -0.00083 0.00000 -0.00159 -0.00158 1.87712 A9 1.99011 0.00122 0.00000 0.00181 0.00182 1.99193 A10 1.87021 0.00018 0.00000 -0.00033 -0.00033 1.86988 A11 1.91459 -0.00113 0.00000 0.00082 0.00087 1.91546 A12 1.90292 0.00043 0.00000 -0.00164 -0.00170 1.90121 A13 1.91149 0.00000 0.00000 0.00072 0.00069 1.91219 A14 1.90951 -0.00175 0.00000 -0.00126 -0.00126 1.90826 A15 1.95400 0.00294 0.00000 0.00116 0.00121 1.95522 A16 1.87085 0.00046 0.00000 -0.00016 -0.00016 1.87069 A17 1.91280 -0.00046 0.00000 0.00081 0.00078 1.91358 A18 1.90329 -0.00131 0.00000 -0.00135 -0.00135 1.90194 A19 1.89611 0.00139 0.00000 0.00090 0.00089 1.89700 A20 1.91036 -0.00129 0.00000 -0.00051 -0.00044 1.90992 A21 1.96992 -0.00016 0.00000 -0.00082 -0.00093 1.96900 A22 1.86553 -0.00003 0.00000 0.00009 0.00008 1.86561 A23 1.91005 0.00090 0.00000 0.00100 0.00102 1.91108 A24 1.90893 -0.00078 0.00000 -0.00060 -0.00056 1.90837 A25 1.90933 -0.00424 0.00000 -0.00029 -0.00020 1.90913 A26 1.92333 -0.00249 0.00000 0.00015 0.00020 1.92353 A27 1.94651 0.01139 0.00000 0.00037 0.00012 1.94663 A28 1.86706 0.00178 0.00000 -0.00011 -0.00015 1.86691 A29 1.90878 -0.00475 0.00000 -0.00049 -0.00037 1.90841 A30 1.90708 -0.00212 0.00000 0.00034 0.00038 1.90746 A31 1.90892 -0.00457 0.00000 -0.00013 -0.00002 1.90890 A32 1.90716 -0.00241 0.00000 0.00013 0.00020 1.90736 A33 1.94628 0.01156 0.00000 0.00009 -0.00021 1.94607 A34 1.86708 0.00180 0.00000 -0.00010 -0.00015 1.86693 A35 1.90945 -0.00429 0.00000 -0.00005 0.00006 1.90951 A36 1.92321 -0.00254 0.00000 0.00005 0.00011 1.92333 A37 1.90985 0.00092 0.00000 0.00034 0.00034 1.91019 A38 1.90897 -0.00045 0.00000 0.00001 0.00004 1.90901 A39 1.96989 -0.00078 0.00000 -0.00079 -0.00083 1.96906 A40 1.86562 -0.00012 0.00000 0.00013 0.00012 1.86574 A41 1.89611 0.00135 0.00000 0.00037 0.00036 1.89647 A42 1.91047 -0.00088 0.00000 -0.00001 0.00003 1.91050 A43 1.90340 -0.00078 0.00000 -0.00029 -0.00031 1.90309 A44 1.91270 -0.00073 0.00000 0.00007 0.00006 1.91277 A45 1.95407 0.00252 0.00000 0.00051 0.00053 1.95460 A46 1.87087 0.00039 0.00000 -0.00007 -0.00007 1.87079 A47 1.90956 -0.00147 0.00000 -0.00025 -0.00024 1.90932 A48 1.91136 -0.00003 0.00000 0.00002 -0.00001 1.91135 A49 1.91469 -0.00029 0.00000 0.00065 0.00068 1.91536 A50 1.90285 0.00107 0.00000 -0.00075 -0.00081 1.90205 A51 1.99804 -0.00131 0.00000 0.00015 0.00020 1.99824 A52 1.87027 -0.00020 0.00000 -0.00002 -0.00001 1.87026 A53 1.90612 0.00050 0.00000 0.00042 0.00040 1.90652 A54 1.86723 0.00032 0.00000 -0.00050 -0.00052 1.86671 A55 1.89779 0.00360 0.00000 -0.00031 -0.00043 1.89736 A56 1.90325 0.00283 0.00000 -0.00049 -0.00063 1.90262 A57 1.67785 -0.00997 0.00000 0.00166 0.00207 1.67991 A58 1.86662 -0.00155 0.00000 -0.00012 -0.00006 1.86656 A59 2.18480 0.00350 0.00000 -0.00086 -0.00103 2.18377 A60 1.91445 0.00145 0.00000 0.00021 0.00017 1.91462 A61 1.97489 -0.00109 0.00000 -0.01946 -0.02007 1.95482 A62 2.06004 -0.01049 0.00000 -0.02880 -0.02912 2.03092 A63 1.78321 -0.01018 0.00000 -0.02584 -0.02861 1.75460 A64 2.10265 -0.01033 0.00000 -0.02924 -0.03064 2.07201 A65 2.03057 0.00568 0.00000 0.01013 0.01062 2.04118 A66 2.08235 0.00195 0.00000 0.00832 0.00882 2.09117 A67 2.10647 -0.01162 0.00000 -0.02618 -0.02744 2.07903 A68 1.99750 0.01110 0.00000 0.01574 0.01623 2.01373 A69 2.10629 -0.00209 0.00000 0.00149 0.00198 2.10827 A70 2.08296 0.01530 0.00000 0.00288 0.00195 2.08491 A71 2.10406 -0.00937 0.00000 -0.00351 -0.00305 2.10102 A72 2.09559 -0.00597 0.00000 0.00050 0.00094 2.09653 A73 2.11540 0.01098 0.00000 0.00237 0.00170 2.11711 A74 2.07702 -0.00511 0.00000 -0.00011 0.00022 2.07724 A75 2.09001 -0.00595 0.00000 -0.00252 -0.00222 2.08779 A76 2.10837 0.00962 0.00000 0.00777 0.00805 2.11642 A77 2.10708 0.00940 0.00000 0.00706 0.00725 2.11433 A78 2.06711 -0.01900 0.00000 -0.01451 -0.01502 2.05209 D1 2.97321 0.00035 0.00000 0.00504 0.00502 2.97823 D2 0.94983 0.00053 0.00000 0.00589 0.00587 0.95570 D3 -1.16354 -0.00020 0.00000 0.00795 0.00799 -1.15555 D4 0.95076 -0.00081 0.00000 0.00636 0.00640 0.95715 D5 -1.07262 -0.00063 0.00000 0.00721 0.00725 -1.06537 D6 3.09719 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-0.00812 -0.00809 2.46625 D25 0.88788 0.00100 0.00000 0.00586 0.00585 0.89373 D26 -1.14328 0.00097 0.00000 0.00552 0.00550 -1.13778 D27 3.00954 0.00300 0.00000 0.00722 0.00716 3.01671 D28 -1.23673 -0.00065 0.00000 0.00360 0.00361 -1.23312 D29 3.01530 -0.00068 0.00000 0.00326 0.00326 3.01855 D30 0.88493 0.00136 0.00000 0.00496 0.00493 0.88986 D31 3.00346 -0.00019 0.00000 0.00411 0.00413 3.00759 D32 0.97230 -0.00022 0.00000 0.00377 0.00378 0.97608 D33 -1.15807 0.00182 0.00000 0.00547 0.00545 -1.15262 D34 1.55256 -0.00277 0.00000 -0.00455 -0.00448 1.54808 D35 -0.49548 -0.00094 0.00000 -0.00433 -0.00430 -0.49978 D36 -2.61674 -0.00420 0.00000 -0.00511 -0.00500 -2.62174 D37 -2.61687 -0.00048 0.00000 -0.00324 -0.00324 -2.62011 D38 1.61828 0.00136 0.00000 -0.00302 -0.00306 1.61522 D39 -0.50299 -0.00191 0.00000 -0.00381 -0.00376 -0.50675 D40 -0.57861 -0.00045 0.00000 -0.00290 -0.00288 -0.58149 D41 -2.62665 0.00138 0.00000 -0.00268 -0.00270 -2.62935 D42 1.53528 -0.00188 0.00000 -0.00347 -0.00340 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-0.00164 0.00000 0.00659 0.00669 3.10729 D80 -1.15310 0.00006 0.00000 0.00601 0.00604 -1.14706 D81 0.82442 -0.00182 0.00000 0.00682 0.00693 0.83135 D82 0.94629 -0.00069 0.00000 0.00531 0.00534 0.95163 D83 2.97577 0.00100 0.00000 0.00473 0.00469 2.98047 D84 -1.32989 -0.00088 0.00000 0.00554 0.00559 -1.32430 D85 -1.07244 -0.00088 0.00000 0.00539 0.00542 -1.06701 D86 0.95704 0.00081 0.00000 0.00481 0.00477 0.96182 D87 2.93456 -0.00107 0.00000 0.00561 0.00567 2.94024 D88 1.70617 0.01090 0.00000 0.03861 0.03897 1.74514 D89 -2.49705 -0.01233 0.00000 -0.03620 -0.03644 -2.53349 D90 -0.35503 0.01294 0.00000 0.03803 0.03828 -0.31675 D91 1.72493 -0.01029 0.00000 -0.03679 -0.03713 1.68780 D92 -2.60875 0.01007 0.00000 0.03885 0.03923 -2.56952 D93 -0.52879 -0.01316 0.00000 -0.03596 -0.03618 -0.56498 D94 3.00589 0.00665 0.00000 0.04336 0.04322 3.04911 D95 -0.52505 -0.00019 0.00000 0.01597 0.01623 -0.50882 D96 0.77257 0.02761 0.00000 0.10941 0.10862 0.88118 D97 -2.75837 0.02078 0.00000 0.08202 0.08162 -2.67675 D98 -2.94513 -0.01005 0.00000 -0.03717 -0.03734 -2.98247 D99 0.59486 -0.00309 0.00000 -0.01487 -0.01523 0.57963 D100 -0.76720 -0.02623 0.00000 -0.10126 -0.10061 -0.86781 D101 2.77279 -0.01927 0.00000 -0.07896 -0.07850 2.69429 D102 -0.41705 -0.01528 0.00000 -0.06584 -0.06540 -0.48245 D103 2.68822 -0.01664 0.00000 -0.07026 -0.06985 2.61837 D104 3.12529 -0.00895 0.00000 -0.03771 -0.03767 3.08762 D105 -0.05263 -0.01031 0.00000 -0.04213 -0.04211 -0.09475 D106 0.41070 0.01194 0.00000 0.04803 0.04757 0.45827 D107 -2.68906 0.01417 0.00000 0.05553 0.05510 -2.63395 D108 3.12914 0.00733 0.00000 0.02700 0.02694 -3.12711 D109 0.02938 0.00955 0.00000 0.03449 0.03447 0.06385 D110 3.03259 -0.00337 0.00000 0.00824 0.00836 3.04095 D111 -0.07138 -0.00427 0.00000 -0.00161 -0.00137 -0.07275 D112 -0.07286 -0.00194 0.00000 0.01272 0.01288 -0.05998 D113 3.10636 -0.00284 0.00000 0.00287 0.00315 3.10951 D114 -3.02441 0.00397 0.00000 0.00084 0.00070 -3.02371 D115 0.07959 0.00487 0.00000 0.01070 0.01043 0.09002 D116 0.07504 0.00175 0.00000 -0.00665 -0.00682 0.06822 D117 -3.10415 0.00266 0.00000 0.00320 0.00291 -3.10123 Item Value Threshold Converged? Maximum Force 0.145115 0.000450 NO RMS Force 0.015507 0.000300 NO Maximum Displacement 0.162749 0.001800 NO RMS Displacement 0.029346 0.001200 NO Predicted change in Energy=-4.677255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:26:56 2009, MaxMem= 157286400 cpu: 0.4 (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 2.435900 4.563429 1.420419 2 1 0 2.029931 3.755922 2.088610 3 1 0 1.556011 5.026002 0.894279 4 6 0 3.335773 3.924273 0.370796 5 1 0 3.606231 4.694567 -0.399144 6 1 0 2.736790 3.131190 -0.150997 7 6 0 4.598320 3.297054 0.934473 8 1 0 4.441237 3.043697 2.016552 9 1 0 4.807657 2.335636 0.396059 10 6 0 5.798514 4.211538 0.794513 11 1 0 5.532571 5.221606 1.211559 12 1 0 6.030666 4.358784 -0.293074 13 6 0 7.028779 3.679509 1.503021 14 1 0 7.604778 3.018940 0.803345 15 1 0 6.728115 3.045754 2.378543 16 6 0 7.925930 4.806288 1.983988 17 1 0 8.969944 4.419253 2.117735 18 1 0 7.971160 5.605208 1.197672 19 6 0 7.432857 5.388526 3.294019 20 1 0 6.315851 5.273986 3.357792 21 1 0 7.869600 4.806548 4.147793 22 6 0 7.779687 6.855012 3.452843 23 1 0 8.893296 6.960851 3.534543 24 1 0 7.459229 7.418915 2.536843 25 6 0 7.124004 7.464694 4.678894 26 1 0 6.910171 6.661810 5.433163 27 1 0 7.840651 8.184913 5.156044 28 6 0 5.844896 8.236222 4.391967 29 1 0 5.424568 8.612520 5.364946 30 1 0 6.093639 9.139685 3.771323 31 6 0 5.240868 7.235079 3.566337 32 6 0 4.173035 6.382764 4.356051 33 6 0 4.373618 7.748649 2.379158 34 6 0 3.379286 5.393292 3.622027 35 1 0 4.328542 6.265413 5.413599 36 6 0 3.582309 6.809676 1.634165 37 1 0 4.705161 8.667926 1.929944 38 6 0 3.120838 5.592024 2.226264 39 1 0 3.024996 4.506760 4.115181 40 1 0 3.373659 7.009440 0.598797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123992 0.000000 3 H 1.124723 1.806691 0.000000 4 C 1.523154 2.164359 2.157636 0.000000 5 H 2.167413 3.091067 2.446669 1.122189 0.000000 6 H 2.147368 2.430181 2.465188 1.122510 1.806004 7 C 2.552628 2.852931 3.499503 1.518275 2.171593 8 H 2.585795 2.515324 3.676079 2.169326 3.042728 9 H 3.411394 3.549324 4.249646 2.165837 2.764114 10 C 3.438424 4.010548 4.321127 2.515383 2.542487 11 H 3.172726 3.896914 3.993990 2.686238 2.565720 12 H 3.987515 4.694863 4.677341 2.809265 2.449875 13 C 4.677892 5.033611 5.668756 3.870418 4.045048 14 H 5.429873 5.768359 6.373707 4.385331 4.499120 15 H 4.652360 4.760392 5.733679 4.038667 4.492248 16 C 5.524221 5.989743 6.466189 4.944682 4.934734 17 H 6.572729 6.971703 7.538660 5.919517 5.931265 18 H 5.636845 6.285844 6.448384 4.999608 4.736211 19 C 5.400069 5.771483 6.358262 5.241695 5.363217 20 H 4.394579 4.720641 5.365302 4.429981 4.668226 21 H 6.084634 6.280588 7.105978 5.966549 6.234059 22 C 6.159396 6.672720 6.973211 6.151148 6.076436 23 H 7.205214 7.711554 8.034325 7.079276 6.968715 24 H 5.885069 6.564733 6.578148 5.822986 5.557669 25 C 6.404164 6.812793 7.160522 6.741289 6.770141 26 H 6.365879 6.591431 7.207244 6.774805 6.985834 27 H 7.502091 7.923988 8.224236 7.832341 7.808517 28 C 5.825870 6.319217 6.397958 6.407684 6.364722 29 H 6.394260 6.770855 6.914890 7.161302 7.202877 30 H 6.312521 6.951989 6.766819 6.809547 6.583242 31 C 4.428377 4.959671 5.059455 4.980191 4.985106 32 C 3.865948 4.078539 4.546810 4.756831 5.077712 33 C 3.849618 4.638875 4.190058 4.442577 4.199436 34 C 2.534902 2.617844 3.301491 3.567970 4.087730 35 H 4.735433 4.757805 5.444935 5.647688 6.064427 36 C 2.530922 3.455693 2.799072 3.159498 2.934042 37 H 4.717633 5.595518 4.924770 5.177684 4.734964 38 C 1.475308 2.140163 2.131490 2.504066 2.816701 39 H 2.758984 2.379265 3.577952 3.802143 4.555463 40 H 2.745437 3.822372 2.706507 3.093813 2.531525 6 7 8 9 10 6 H 0.000000 7 C 2.161261 0.000000 8 H 2.758816 1.122390 0.000000 9 H 2.284878 1.121622 1.805993 0.000000 10 C 3.381612 1.515367 2.167817 2.158605 0.000000 11 H 3.747371 2.157198 2.565601 3.085346 1.124673 12 H 3.518067 2.164661 3.096790 2.462476 1.121794 13 C 4.632235 2.525203 2.713548 2.822188 1.516110 14 H 4.961923 3.022140 3.388284 2.908036 2.164476 15 H 4.726156 2.585443 2.315351 2.850030 2.175399 16 C 5.855877 3.801613 3.905237 4.283605 2.508879 17 H 6.757105 4.665891 4.734087 4.962889 3.442677 18 H 5.944603 4.095473 4.437595 4.619571 2.612516 19 C 6.246339 4.239848 4.009979 4.960845 3.209970 20 H 5.450950 3.568004 3.207380 4.436261 2.822557 21 H 6.901606 4.827554 4.404941 5.436581 3.985965 22 C 7.230860 5.396513 5.266337 6.213023 4.240250 23 H 8.133392 6.215351 6.121210 6.923521 4.964288 24 H 6.921741 5.267080 5.340553 6.119928 4.010106 25 C 7.832928 6.145649 5.816401 7.072155 5.237209 26 H 7.814424 6.074903 5.555142 6.964823 5.362526 27 H 8.930521 7.226724 6.916974 8.128380 6.243475 28 C 7.507343 6.156590 5.880065 7.201393 5.398324 29 H 8.227682 6.968928 6.571945 8.029302 6.355889 30 H 7.921808 6.664836 6.555205 7.703327 5.764991 31 C 6.077079 4.779918 4.539705 5.851741 4.139538 32 C 5.740123 4.627058 4.085897 5.697677 4.476712 33 C 5.513785 4.685542 4.719389 5.781158 4.129477 34 C 4.445854 3.619835 3.037415 4.668659 3.904362 35 H 6.581927 5.380196 4.683170 6.391276 5.264520 36 C 4.175280 3.722950 3.881568 4.801189 3.516660 37 H 6.233799 5.463392 5.631084 6.516227 4.726946 38 C 3.443046 3.019696 2.877742 4.098667 3.335506 39 H 4.491718 3.749086 2.924130 4.660851 4.336634 40 H 4.001077 3.923555 4.344752 4.893046 3.707625 11 12 13 14 15 11 H 0.000000 12 H 1.804571 0.000000 13 C 2.168329 2.164163 0.000000 14 H 3.051625 2.339903 1.121459 0.000000 15 H 2.743266 3.057453 1.121866 1.802916 0.000000 16 C 2.548981 2.996214 1.518500 2.166026 2.165621 17 H 3.644236 3.801975 2.166384 2.356306 2.642029 18 H 2.468615 2.746163 2.165557 2.641686 3.080653 19 C 2.824109 3.986696 2.508325 3.442085 2.612152 20 H 2.285298 3.774619 2.547705 3.643043 2.468585 21 H 3.775639 4.827366 2.995333 3.801447 2.744746 22 C 3.569440 4.829298 3.801249 4.665392 4.095165 23 H 4.440236 5.442063 4.286107 4.965720 4.620858 24 H 3.208825 4.406089 3.903490 4.731382 4.436679 25 C 4.425666 5.963433 4.941950 5.917411 4.997537 26 H 4.668395 6.234360 4.934998 5.931963 4.737057 27 H 5.446778 6.899869 5.856824 6.759356 5.946697 28 C 4.393228 6.084294 5.523697 6.572322 5.636924 29 H 5.362890 7.104562 6.467036 7.539871 6.450327 30 H 4.713654 6.275372 5.986084 6.968210 6.283183 31 C 3.111936 4.877694 4.482854 5.567586 4.601435 32 C 3.617244 5.400152 4.858255 5.976109 4.644847 33 C 3.015362 4.623615 4.937145 5.940852 5.259361 34 C 3.236738 4.840252 4.554783 5.606897 4.274558 35 H 4.494037 6.252885 5.410250 6.521330 5.033460 36 C 2.550311 3.964286 4.657607 5.589292 4.961582 37 H 3.616326 5.026676 5.519581 6.448879 5.991862 38 C 2.642592 4.041663 4.410532 5.362012 4.418045 39 H 3.902559 5.337477 4.851599 5.844337 4.343218 40 H 2.869274 3.857603 5.026527 5.819647 5.489142 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121878 1.802935 0.000000 19 C 1.516016 2.164664 2.175177 0.000000 20 H 2.167587 3.051643 2.741510 1.124673 0.000000 21 H 2.164538 2.341343 3.058004 1.121772 1.804643 22 C 2.525112 3.021944 2.585435 1.515288 2.156733 23 H 2.825271 2.910831 2.854657 2.159384 3.085446 24 H 2.710955 3.384654 2.311923 2.167139 2.565539 25 C 3.869461 4.386541 4.036616 2.514705 2.682839 26 H 4.046175 4.501532 4.492381 2.543696 2.566405 27 H 4.635118 4.968583 4.726587 3.384260 3.745961 28 C 4.679051 5.432063 4.652608 3.440419 3.172721 29 H 5.672309 6.379464 5.735437 4.326211 3.996105 30 H 5.032910 5.769745 4.758287 4.011548 3.894100 31 C 3.951254 4.892170 3.965041 2.879015 2.246099 32 C 4.711282 5.645863 5.000570 3.569714 2.611047 33 C 4.629532 5.681499 4.351156 3.970654 3.294533 34 C 4.868236 5.870870 5.196895 4.066824 2.950842 35 H 5.180008 5.984450 5.610578 3.859835 3.026329 36 C 4.796142 5.913930 4.572010 4.427358 3.577916 37 H 5.028770 6.022862 4.536873 4.478336 4.018943 38 C 4.874934 5.966507 4.958205 4.446911 3.404351 39 H 5.352650 6.272150 5.846622 4.569580 3.462947 40 H 5.243644 6.350957 4.844330 5.135044 4.390939 21 22 23 24 25 21 H 0.000000 22 C 2.165005 0.000000 23 H 2.462732 1.121606 0.000000 24 H 3.096454 1.122380 1.806038 0.000000 25 C 2.811356 1.518168 2.166516 2.168607 0.000000 26 H 2.452484 2.171417 2.761697 3.043574 1.122171 27 H 3.525728 2.161769 2.288156 2.755440 1.122484 28 C 3.990202 2.555995 3.413867 2.591438 1.521086 29 H 4.684556 3.505932 4.255639 3.682758 2.162465 30 H 4.698068 2.857257 3.555483 2.519886 2.165856 31 C 3.625753 2.569617 3.662845 2.452505 2.199251 32 C 4.023981 3.747898 4.825963 3.896434 3.159591 33 C 4.899584 3.681398 4.731070 3.107183 3.596393 34 C 4.558906 4.639912 5.733167 4.682597 4.408014 35 H 4.033565 4.012804 4.985124 4.405394 3.129325 36 C 5.358331 4.574673 5.642771 4.026973 4.716252 37 H 5.462854 3.880540 4.798887 3.084356 3.854258 38 C 5.182662 4.980413 6.075076 4.717587 5.054466 39 H 4.853981 5.344163 6.387225 5.534820 5.086159 40 H 6.136904 5.251906 6.251988 4.540438 5.560534 26 27 28 29 30 26 H 0.000000 27 H 1.806220 0.000000 28 C 2.167412 2.137635 0.000000 29 H 2.452945 2.462508 1.124706 0.000000 30 H 3.093268 2.425096 1.123974 1.806985 0.000000 31 C 2.569095 3.191899 1.431363 2.272902 2.096846 32 C 2.954649 4.164029 2.496341 2.748821 3.410461 33 C 4.116098 4.463377 2.540430 3.281112 2.613728 34 C 4.166113 5.481800 3.841132 4.193372 4.628765 35 H 2.611958 4.010701 2.688336 2.590859 3.751544 36 C 5.052615 5.694592 3.841849 4.534633 4.037718 37 H 4.599904 4.524635 2.747166 3.509966 2.353955 38 C 5.078158 6.130523 4.370646 4.927666 4.879616 39 H 4.634210 6.148393 4.683731 4.917024 5.567657 40 H 5.999905 6.488779 4.690431 5.430678 4.690539 31 32 33 34 35 31 C 0.000000 32 C 1.578086 0.000000 33 C 1.557328 2.411220 0.000000 34 C 2.619307 1.465566 2.842733 0.000000 35 H 2.277052 1.075343 3.377847 2.207128 0.000000 36 C 2.581681 2.817778 1.436265 2.449277 3.890657 37 H 2.240049 3.375073 1.075539 3.917183 4.248502 38 C 2.998325 2.503673 2.498774 1.433333 3.474350 39 H 3.557393 2.212556 3.916939 1.074552 2.545188 40 H 3.513357 3.892131 2.171643 3.428102 4.964644 36 37 38 39 40 36 C 0.000000 37 H 2.191204 0.000000 38 C 1.430459 3.472616 0.000000 39 H 3.430665 4.991345 2.180594 0.000000 40 H 1.074908 2.509068 2.172933 4.330119 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6944151 0.4705102 0.3251534 Leave Link 202 at Thu May 7 15:26:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:26:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 552.852885392 ECS= 6.320823946 EG= 0.723241273 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 559.896950611 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.3368021193 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 Leave Link 301 at Thu May 7 15:26:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:26:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:26:57 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 15:26:57 2009, MaxMem= 157286400 cpu: 0.3 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.948261433087509E-01 DIIS: error= 3.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.948261433087509E-01 IErMin= 1 ErrMin= 3.72D-03 ErrMax= 3.72D-03 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.37D-04 MaxDP=9.72D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.909335193339302E-01 Delta-E= -0.003892623975 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.909335193339302E-01 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: -0.517D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.151D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=7.24D-03 DE=-3.89D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.899310155582498E-01 Delta-E= -0.001002503776 Rises=F Damp=F DIIS: error= 4.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.899310155582498E-01 IErMin= 3 ErrMin= 4.27D-04 ErrMax= 4.27D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03 Coeff-Com: 0.240D+00-0.871D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.239D+00-0.867D+00 0.163D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.57D-03 DE=-1.00D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.898469635579886E-01 Delta-E= -0.000084052000 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.898469635579886E-01 IErMin= 4 ErrMin= 5.77D-05 ErrMax= 5.77D-05 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-01 0.237D+00-0.552D+00 0.138D+01 Coeff: -0.615D-01 0.237D+00-0.552D+00 0.138D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=4.75D-04 DE=-8.41D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.898439253799097E-01 Delta-E= -0.000003038178 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.898439253799097E-01 IErMin= 5 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 3.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-03 0.291D-03 0.258D-01-0.382D+00 0.136D+01 Coeff: -0.751D-03 0.291D-03 0.258D-01-0.382D+00 0.136D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.45D-04 DE=-3.04D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.898434655949814E-01 Delta-E= -0.000000459785 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.898434655949814E-01 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D-02-0.370D-01 0.741D-01-0.606D-01-0.493D+00 0.151D+01 Coeff: 0.994D-02-0.370D-01 0.741D-01-0.606D-01-0.493D+00 0.151D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=1.36D-04 DE=-4.60D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.898433593420123E-01 Delta-E= -0.000000106253 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.898433593420123E-01 IErMin= 7 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.108D-01-0.228D-01 0.451D-01 0.289D-01-0.560D+00 Coeff-Com: 0.150D+01 Coeff: -0.287D-02 0.108D-01-0.228D-01 0.451D-01 0.289D-01-0.560D+00 Coeff: 0.150D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=5.79D-05 DE=-1.06D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.898433424968061E-01 Delta-E= -0.000000016845 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.898433424968061E-01 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.226D-02 0.479D-02-0.124D-01 0.221D-01 0.534D-01 Coeff-Com: -0.468D+00 0.140D+01 Coeff: 0.602D-03-0.226D-02 0.479D-02-0.124D-01 0.221D-01 0.534D-01 Coeff: -0.468D+00 0.140D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.48D-05 DE=-1.68D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.898433402629735E-01 Delta-E= -0.000000002234 Rises=F Damp=F DIIS: error= 7.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.898433402629735E-01 IErMin= 9 ErrMin= 7.82D-07 ErrMax= 7.82D-07 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.512D-03-0.104D-02 0.209D-02-0.306D-02 0.178D-02 Coeff-Com: 0.625D-01-0.572D+00 0.151D+01 Coeff: -0.138D-03 0.512D-03-0.104D-02 0.209D-02-0.306D-02 0.178D-02 Coeff: 0.625D-01-0.572D+00 0.151D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=9.29D-06 DE=-2.23D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.898433397069311E-01 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.898433397069311E-01 IErMin=10 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-04-0.232D-03 0.475D-03-0.745D-03-0.159D-02 0.738D-02 Coeff-Com: -0.196D-01 0.144D+00-0.819D+00 0.169D+01 Coeff: 0.623D-04-0.232D-03 0.475D-03-0.745D-03-0.159D-02 0.738D-02 Coeff: -0.196D-01 0.144D+00-0.819D+00 0.169D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=6.37D-06 DE=-5.56D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.898433395230995E-01 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.898433395230995E-01 IErMin=11 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.424D-04-0.964D-04 0.281D-03-0.425D-03-0.105D-02 Coeff-Com: 0.676D-02-0.158D-02 0.618D-01-0.688D+00 0.162D+01 Coeff: -0.104D-04 0.424D-04-0.964D-04 0.281D-03-0.425D-03-0.105D-02 Coeff: 0.676D-02-0.158D-02 0.618D-01-0.688D+00 0.162D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=3.57D-06 DE=-1.84D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.898433394714857E-01 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.898433394714857E-01 IErMin=12 ErrMin= 6.53D-08 ErrMax= 6.53D-08 EMaxC= 1.00D-01 BMatC= 6.30D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05-0.152D-04 0.284D-04 0.194D-04-0.322D-03 0.113D-02 Coeff-Com: -0.354D-02 0.157D-01 0.447D-03-0.423D-01-0.322D+00 0.135D+01 Coeff: 0.445D-05-0.152D-04 0.284D-04 0.194D-04-0.322D-03 0.113D-02 Coeff: -0.354D-02 0.157D-01 0.447D-03-0.423D-01-0.322D+00 0.135D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=1.23D-06 DE=-5.16D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.898433394664835E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.898433394664835E-01 IErMin=13 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 6.72D-14 BMatP= 6.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-05 0.824D-05-0.196D-04 0.503D-04-0.753D-04-0.196D-03 Coeff-Com: 0.786D-03-0.296D-02 0.913D-02 0.354D-02-0.288D-01-0.241D+00 Coeff-Com: 0.126D+01 Coeff: -0.224D-05 0.824D-05-0.196D-04 0.503D-04-0.753D-04-0.196D-03 Coeff: 0.786D-03-0.296D-02 0.913D-02 0.354D-02-0.288D-01-0.241D+00 Coeff: 0.126D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.31D-07 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.898433394643234E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.72D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.898433394643234E-01 IErMin=14 ErrMin= 5.72D-09 ErrMax= 5.72D-09 EMaxC= 1.00D-01 BMatC= 5.07D-15 BMatP= 6.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-06-0.144D-05 0.337D-05-0.521D-05-0.824D-05 0.648D-04 Coeff-Com: -0.178D-03-0.708D-04-0.336D-03 0.321D-02 0.102D-02 0.168D-01 Coeff-Com: -0.290D+00 0.127D+01 Coeff: 0.401D-06-0.144D-05 0.337D-05-0.521D-05-0.824D-05 0.648D-04 Coeff: -0.178D-03-0.708D-04-0.336D-03 0.321D-02 0.102D-02 0.168D-01 Coeff: -0.290D+00 0.127D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=5.74D-08 DE=-2.16D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.64D-09 MaxDP=5.74D-08 DE=-2.16D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.898433394643E-01 A.U. after 15 cycles Convg = 0.3638D-08 -V/T = 1.0006 KE=-1.433544424525D+02 PE=-1.092323857601D+03 EE= 5.884313412732D+02 Leave Link 502 at Thu May 7 15:26:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:26:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:26:58 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8591327487 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:26:58 2009, MaxMem= 157286400 cpu: 0.2 (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 2.143D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:26:59 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:26:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.945416017503 Leave Link 401 at Thu May 7 15:27:00 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:27:04 2009, MaxMem= 157286400 cpu: 3.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000489 CU -0.001072 UV -0.000973 TOTAL -230.553720 ITN= 1 MaxIt= 64 E= -230.5511859906 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5541554763 DE=-2.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5548810166 DE=-7.26D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5550765073 DE=-1.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5551684763 DE=-9.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5552050967 DE=-3.66D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5552279391 DE=-2.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5552401620 DE=-1.22D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5552477472 DE=-7.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5552520902 DE=-4.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5552547443 DE=-2.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5552563102 DE=-1.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5552572605 DE=-9.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5552578283 DE=-5.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5552581716 DE=-3.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5552583774 DE=-2.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5552585013 DE=-1.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5552585755 DE=-7.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5552586199 DE=-4.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5552586462 DE=-2.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5552586618 DE=-1.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5552586709 DE=-9.13D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6734089284 ( 3) 0.8874150 ( 29)-0.2403167 ( 26)-0.2183134 ( 14)-0.1817722 ( 55)-0.1312607 ( 66) 0.1153374 ( 12)-0.0731500 ( 110)-0.0659862 ( 60) 0.0569234 ( 57) 0.0453659 ( 74) 0.0439748 ( 119)-0.0439348 ( 13)-0.0436301 ( 40)-0.0407491 ( 67)-0.0406706 ( 50) 0.0403454 ( 7)-0.0388636 ( 108)-0.0347905 ( 124)-0.0336656 ( 75) 0.0333735 ( 21)-0.0318460 ( 11)-0.0307999 ( 1)-0.0274399 ( 157)-0.0267979 ( 158) 0.0255659 ( 146) 0.0248921 ( 135)-0.0232852 ( 98)-0.0230670 ( 54)-0.0226450 ( 103)-0.0213007 ( 22)-0.0195528 ( 8) 0.0184079 ( 27) 0.0174667 ( 122) 0.0168243 ( 114)-0.0161855 ( 44) 0.0152069 ( 149)-0.0149693 ( 117) 0.0149062 ( 5)-0.0147413 ( 6) 0.0146797 ( 30)-0.0146423 ( 82)-0.0144998 ( 88)-0.0141835 ( 133) 0.0135741 ( 34) 0.0131669 ( 101) 0.0126702 ( 83) 0.0116882 ( 97) 0.0113361 ( 85) 0.0111259 ( 56) 0.0102117 ( ( 2) EIGENVALUE -230.5552586762 ( 2) 0.7066047 ( 35)-0.4332797 ( 8) 0.2215359 ( 61) 0.1907519 ( 46)-0.1606681 ( 42) 0.1411396 ( 5) 0.1253891 ( 4)-0.1204055 ( 25)-0.1173698 ( 37)-0.1106042 ( 51) 0.1054278 ( 36)-0.0959805 ( 118) 0.0857445 ( 23)-0.0841228 ( 24)-0.0816651 ( 28) 0.0774386 ( 105) 0.0721004 ( 120)-0.0717272 ( 63) 0.0707635 ( 48)-0.0692419 ( 59) 0.0672255 ( 65) 0.0647204 ( 38)-0.0587059 ( 32)-0.0582514 ( 79)-0.0572332 ( 107)-0.0531082 ( 15) 0.0530184 ( 115)-0.0516538 ( 62)-0.0432544 ( 93) 0.0425757 ( 90)-0.0408012 ( 129) 0.0388888 ( 134) 0.0384928 ( 81)-0.0382061 ( 53)-0.0380179 ( 132)-0.0364850 ( 128)-0.0320995 ( 58)-0.0314576 ( 12) 0.0290928 ( 145)-0.0277934 ( 148)-0.0275669 ( 137) 0.0269747 ( 112)-0.0262632 ( 64)-0.0249379 ( 7)-0.0246259 ( 140) 0.0235701 ( 150)-0.0228007 ( 49) 0.0223918 ( 136)-0.0218759 ( 165)-0.0210976 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.153477D+01 2 -0.146631D-01 0.185316D+01 3 -0.139847D+00 -0.390914D-01 0.819077D+00 4 0.111631D-01 -0.402245D-03 -0.201691D-01 0.124201D+01 5 0.856809D-02 -0.318643D-02 -0.416404D-02 0.847127D-01 0.417224D+00 6 0.589913D-01 -0.115703D-01 -0.117208D-01 -0.263380D-02 -0.204064D-02 6 6 0.133755D+00 Density Matrix for State 1 1 2 3 4 5 1 0.178926D+01 2 0.146631D-01 0.193353D+01 3 0.139848D+00 0.390915D-01 0.213119D+00 4 -0.111630D-01 0.402307D-03 0.201692D-01 0.183673D+01 5 -0.856807D-02 0.318644D-02 0.416403D-02 -0.847125D-01 0.162344D+00 6 -0.589913D-01 0.115703D-01 0.117207D-01 0.263379D-02 0.204069D-02 6 6 0.650111D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.166202D+01 2 -0.412860D-07 0.189335D+01 3 0.409682D-07 0.108654D-07 0.516098D+00 4 0.456490D-07 0.307980D-07 0.246151D-07 0.153937D+01 5 0.996049D-08 0.639462D-08 -0.416303D-08 0.551803D-07 0.289784D+00 6 0.210859D-07 0.145526D-07 -0.461652D-07 -0.488079D-08 0.251608D-07 6 6 0.993831D-01 MCSCF converged. Leave Link 510 at Thu May 7 15:30:22 2009, MaxMem= 157286400 cpu: 196.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:30:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:30:23 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1181503 Derivative Coupling 0.0000152095 0.0008792030 -0.0011605315 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008562531 0.0017010013 -0.0027954410 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023427525 0.0355080296 -0.0510813771 -0.0496564681 -0.0606582933 -0.0053102974 0.0465665313 0.0220958083 0.0627268379 0.0384803759 0.0248168019 0.0700919817 0.0014081338 -0.0001078224 -0.0006779324 -0.0455040351 -0.0712801811 -0.0060124403 -0.0010384345 0.0007011635 -0.0004242484 0.0068830066 0.0466469494 -0.0656356059 -0.0050973718 0.0028829411 0.0017556768 0.0047440467 -0.0031856014 -0.0014766225 Unscaled Gradient Difference -0.0005215061 -0.0004777930 -0.0003053126 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0051872260 -0.0021267006 -0.0007980207 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0722924994 0.0160524322 0.0068155430 0.0164130933 -0.0208717494 -0.0274511618 0.0120432154 -0.0350909539 -0.0112791525 0.0110633058 0.0213146251 0.0023876059 0.0049727882 -0.0059702089 -0.0002187154 0.0129215033 0.0158735682 0.0176528578 0.0051596690 -0.0028749203 -0.0045799904 0.0136956696 0.0093341846 0.0151838690 -0.0044195702 0.0022743989 0.0015240099 -0.0042228948 0.0025631171 0.0010684677 Gradient of iOther State 0.0042930451 0.0020000667 0.0019785853 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0282039147 -0.0221779150 -0.0141312987 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1907487257 0.0129257145 0.0125139498 -0.0631485746 0.0223619763 0.0545295025 -0.0670299795 0.0493548644 -0.0142270780 -0.0177025232 -0.0368693918 0.0066605574 -0.0000838277 0.0065570698 -0.0008815085 -0.0061748871 -0.0008934838 -0.0218789589 0.0021688225 0.0013478881 0.0082820588 -0.0283665324 -0.0256294638 -0.0272866111 0.0064660499 -0.0046096402 -0.0036840750 0.0070335960 -0.0043676852 -0.0018751236 Gradient of iVec State. 0.0037715390 0.0015222737 0.0016732726 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0230166887 -0.0243046155 -0.0149293194 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1184562263 0.0289781467 0.0193294929 -0.0467354813 0.0014902269 0.0270783407 -0.0549867641 0.0142639106 -0.0255062305 -0.0066392174 -0.0155547667 0.0090481634 0.0048889605 0.0005868609 -0.0011002239 0.0067466162 0.0149800843 -0.0042261011 0.0073284915 -0.0015270322 0.0037020684 -0.0146708628 -0.0162952791 -0.0121027421 0.0020464797 -0.0023352413 -0.0021600651 0.0028107012 -0.0018045681 -0.0008066559 The angle between DerCp and UGrDif has cos=-0.072 and it is: 1.643 rad or : 94.15 degrees. The length**2 of DerCp is:0.0375 and GrDif is:0.0105 But the length of DerCp is:0.1935 and GrDif is:0.1025 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1935) and UGrDif(L=0.1025) is 94.15 degs Angle of Force (L=0.1575) and UGrDif(L=0.1025) is 133.42 degs Angle of Force (L=0.1575) and DerCp (L=0.1935) is 95.43 degs Projected Gradient of iVec State. 0.0032142234 0.0011139047 0.0012088261 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0173542385 -0.0263837010 -0.0161151693 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0412274197 0.0503834326 0.0206012220 -0.0350057565 -0.0280534201 -0.0029797739 -0.0365732371 -0.0207468656 -0.0301875283 0.0097683540 0.0102290013 0.0198893469 0.0103867145 -0.0058266067 -0.0014148092 0.0152235801 0.0235765251 0.0139893539 0.0127375392 -0.0045264239 -0.0012583162 0.0008256500 -0.0007766330 -0.0035788260 -0.0032940486 0.0004437883 -0.0003187228 -0.0011562003 0.0005669982 0.0001643967 Projected Ivec Gradient: RMS= 0.01023 MAX= 0.05038 Leave Link 1003 at Thu May 7 15:31:27 2009, MaxMem= 157286400 cpu: 64.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.118456226 RMS 0.014378637 Leave Link 716 at Thu May 7 15:31:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:31:28 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.868650647 ECS= 2.034114129 EG= 0.220277691 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.123042467 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4074643017 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 Leave Link 301 at Thu May 7 15:31:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:31:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:31:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:31:31 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.163332907778809 DIIS: error= 3.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.163332907778809 IErMin= 1 ErrMin= 3.94D-03 ErrMax= 3.94D-03 EMaxC= 1.00D-01 BMatC= 9.19D-04 BMatP= 9.19D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.09D-03 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.159744715756460 Delta-E= -0.003588192022 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.159744715756460 IErMin= 2 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 9.19D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: -0.532D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.522D+00 0.152D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.54D-03 MaxDP=7.70D-03 DE=-3.59D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.158783783410513 Delta-E= -0.000960932346 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.158783783410513 IErMin= 3 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D-01 BMatC= 9.61D-06 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.268D+00-0.943D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.267D+00-0.939D+00 0.167D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=5.52D-04 MaxDP=2.68D-03 DE=-9.61D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.158707376290764 Delta-E= -0.000076407120 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.158707376290764 IErMin= 4 ErrMin= 4.08D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 9.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.399D+00-0.779D+00 0.149D+01 Coeff: -0.111D+00 0.399D+00-0.779D+00 0.149D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=6.87D-05 MaxDP=3.62D-04 DE=-7.64D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.158705904571761 Delta-E= -0.000001471719 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.158705904571761 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01-0.993D-01 0.202D+00-0.558D+00 0.143D+01 Coeff: 0.273D-01-0.993D-01 0.202D+00-0.558D+00 0.143D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=1.45D-04 DE=-1.47D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.158705748583898 Delta-E= -0.000000155988 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.158705748583898 IErMin= 6 ErrMin= 5.47D-06 ErrMax= 5.47D-06 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-03-0.292D-02 0.215D-02 0.705D-01-0.679D+00 0.161D+01 Coeff: 0.841D-03-0.292D-02 0.215D-02 0.705D-01-0.679D+00 0.161D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=7.62D-05 DE=-1.56D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.158705715265569 Delta-E= -0.000000033318 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.158705715265569 IErMin= 7 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.138D-01-0.260D-01 0.327D-01 0.143D+00-0.708D+00 Coeff-Com: 0.155D+01 Coeff: -0.382D-02 0.138D-01-0.260D-01 0.327D-01 0.143D+00-0.708D+00 Coeff: 0.155D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=2.49D-05 DE=-3.33D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.158705710739710 Delta-E= -0.000000004526 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.158705710739710 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 6.08D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.102D-01 0.195D-01-0.328D-01-0.324D-01 0.355D+00 Coeff-Com: -0.123D+01 0.193D+01 Coeff: 0.282D-02-0.102D-01 0.195D-01-0.328D-01-0.324D-01 0.355D+00 Coeff: -0.123D+01 0.193D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=1.50D-05 DE=-4.53D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.158705709658207 Delta-E= -0.000000001082 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.158705709658207 IErMin= 9 ErrMin= 4.22D-07 ErrMax= 4.22D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 6.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.569D-02-0.110D-01 0.203D-01 0.229D-02-0.160D+00 Coeff-Com: 0.694D+00-0.146D+01 0.191D+01 Coeff: -0.157D-02 0.569D-02-0.110D-01 0.203D-01 0.229D-02-0.160D+00 Coeff: 0.694D+00-0.146D+01 0.191D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=7.55D-06 DE=-1.08D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.158705709454651 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.158705709454651 IErMin=10 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-03-0.265D-02 0.508D-02-0.900D-02-0.361D-02 0.792D-01 Coeff-Com: -0.336D+00 0.753D+00-0.140D+01 0.191D+01 Coeff: 0.733D-03-0.265D-02 0.508D-02-0.900D-02-0.361D-02 0.792D-01 Coeff: -0.336D+00 0.753D+00-0.140D+01 0.191D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=3.16D-06 DE=-2.04D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.158705709422591 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.158705709422591 IErMin=11 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.513D-03-0.985D-03 0.167D-02 0.143D-02-0.175D-01 Coeff-Com: 0.686D-01-0.153D+00 0.341D+00-0.718D+00 0.148D+01 Coeff: -0.143D-03 0.513D-03-0.985D-03 0.167D-02 0.143D-02-0.175D-01 Coeff: 0.686D-01-0.153D+00 0.341D+00-0.718D+00 0.148D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=5.85D-07 DE=-3.21D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.158705709421398 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.24D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.158705709421398 IErMin=12 ErrMin= 6.24D-09 ErrMax= 6.24D-09 EMaxC= 1.00D-01 BMatC= 5.80D-15 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-04-0.974D-04 0.186D-03-0.284D-03-0.561D-03 0.415D-02 Coeff-Com: -0.141D-01 0.296D-01-0.739D-01 0.188D+00-0.568D+00 0.144D+01 Coeff: 0.273D-04-0.974D-04 0.186D-03-0.284D-03-0.561D-03 0.415D-02 Coeff: -0.141D-01 0.296D-01-0.739D-01 0.188D+00-0.568D+00 0.144D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=9.79D-08 DE=-1.19D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.158705709421241 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.02D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.158705709421241 IErMin=13 ErrMin= 2.02D-09 ErrMax= 2.02D-09 EMaxC= 1.00D-01 BMatC= 3.62D-16 BMatP= 5.80D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-06 0.151D-05-0.283D-05-0.106D-04 0.149D-03-0.493D-03 Coeff-Com: 0.110D-02-0.209D-02 0.101D-01-0.365D-01 0.145D+00-0.568D+00 Coeff-Com: 0.145D+01 Coeff: -0.508D-06 0.151D-05-0.283D-05-0.106D-04 0.149D-03-0.493D-03 Coeff: 0.110D-02-0.209D-02 0.101D-01-0.365D-01 0.145D+00-0.568D+00 Coeff: 0.145D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=2.00D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=3.25D-09 MaxDP=2.00D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.158705709421 A.U. after 14 cycles Convg = 0.3251D-08 -V/T = 1.0032 KE=-4.926282582175D+01 PE=-1.650414927559D+02 EE= 9.705555998535D+01 Leave Link 502 at Thu May 7 15:31:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:31:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.158705709421 ONIOM: gridpoint 2 method: high system: model energy: -230.555258676223 ONIOM: gridpoint 3 method: low system: real energy: 0.089843339464 ONIOM: extrapolated energy = -230.624121046180 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1940) and UGrDif(L=0.1013) is 94.27 degs Angle of Force (L=0.1488) and UGrDif(L=0.1013) is 134.53 degs Angle of Force (L=0.1488) and DerCp (L=0.1940) is 95.76 degs Conical Intersection: SCoef= 2.33272142 EDif= -0.11815025 (' Scaled Projected Gradient of iVec State. ') 0.0014554624 0.0000078240 0.0003653491 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0038966319 -0.0226523427 -0.0129978709 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1271049366 0.0787749707 0.0313957815 0.0028963313 -0.0761967294 -0.0663323895 -0.0087991849 -0.1017436478 -0.0562467158 0.0352844477 0.0594103448 0.0253686186 0.0218628663 -0.0196052991 -0.0019192849 0.0450655280 0.0602430356 0.0547333353 0.0246460824 -0.0111618096 -0.0118283607 0.0329862098 0.0207481526 0.0316327669 -0.0134917817 0.0056916296 0.0031977843 -0.0109043929 0.0064838714 0.0026309861 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:31:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001455462 -0.000007824 -0.000365349 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.003896632 0.022652343 0.012997871 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.127104937 -0.078774971 -0.031395782 32 6 -0.002896331 0.076196729 0.066332390 33 6 0.008799185 0.101743648 0.056246716 34 6 -0.035284448 -0.059410345 -0.025368619 35 1 -0.021862866 0.019605299 0.001919285 36 6 -0.045065528 -0.060243036 -0.054733335 37 1 -0.024646082 0.011161810 0.011828361 38 6 -0.032986210 -0.020748153 -0.031632767 39 1 0.013491782 -0.005691630 -0.003197784 40 1 0.010904393 -0.006483871 -0.002630986 ------------------------------------------------------------------- Cartesian Forces: Max 0.127104937 RMS 0.023554417 Leave Link 716 at Thu May 7 15:31:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111178231 RMS 0.012445615 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00025 0.00524 0.00525 0.00541 0.00572 Eigenvalues --- 0.00714 0.00880 0.01089 0.01398 0.01466 Eigenvalues --- 0.01763 0.01849 0.01896 0.01994 0.02049 Eigenvalues --- 0.02217 0.02625 0.02980 0.03472 0.03605 Eigenvalues --- 0.03681 0.03704 0.03797 0.04138 0.04392 Eigenvalues --- 0.04808 0.04863 0.04912 0.04933 0.04977 Eigenvalues --- 0.04987 0.05024 0.05289 0.05690 0.06022 Eigenvalues --- 0.06597 0.06974 0.07324 0.07552 0.08221 Eigenvalues --- 0.08226 0.08293 0.08299 0.08442 0.08442 Eigenvalues --- 0.08613 0.08677 0.08796 0.09455 0.09655 Eigenvalues --- 0.11682 0.12118 0.12158 0.12204 0.12248 Eigenvalues --- 0.12316 0.12480 0.12684 0.14087 0.14687 Eigenvalues --- 0.14837 0.15985 0.15987 0.16182 0.20146 Eigenvalues --- 0.20390 0.20824 0.21836 0.21906 0.21926 Eigenvalues --- 0.21940 0.23297 0.24007 0.27250 0.29565 Eigenvalues --- 0.29899 0.30011 0.30172 0.30361 0.30423 Eigenvalues --- 0.30582 0.30639 0.30665 0.30764 0.31090 Eigenvalues --- 0.31091 0.31094 0.31095 0.31163 0.31164 Eigenvalues --- 0.31311 0.31313 0.31323 0.31324 0.31343 Eigenvalues --- 0.31345 0.31374 0.31375 0.31383 0.31385 Eigenvalues --- 0.31400 0.31401 0.31416 0.31417 0.34997 Eigenvalues --- 0.36473 0.36483 0.36486 0.36491 0.40799 Eigenvalues --- 0.41876 0.43602 0.45611 1.600061000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 48.17 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03096768 RMS(Int)= 0.00075178 Iteration 2 RMS(Cart)= 0.00112087 RMS(Int)= 0.00031725 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00031725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 R2 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R3 2.87834 -0.00063 0.00000 0.00025 0.00027 2.87862 R4 2.78793 -0.00218 0.00000 0.00144 0.00159 2.78952 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86912 0.00158 0.00000 -0.00027 -0.00033 2.86880 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86363 0.00253 0.00000 -0.00053 -0.00067 2.86296 R11 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R13 2.86503 0.00182 0.00000 -0.00032 -0.00039 2.86464 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R15 2.12002 -0.00001 0.00000 0.00000 0.00000 2.12002 R16 2.86955 0.00301 0.00000 -0.00069 -0.00085 2.86870 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12004 0.00001 0.00000 0.00000 0.00000 2.12005 R19 2.86485 0.00143 0.00000 -0.00038 -0.00044 2.86442 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.86348 0.00229 0.00000 -0.00058 -0.00071 2.86277 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86892 0.00116 0.00000 -0.00033 -0.00037 2.86855 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87444 -0.00117 0.00000 0.00015 0.00019 2.87462 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12400 -0.00001 0.00000 0.00000 0.00000 2.12400 R31 2.70488 0.02196 0.00000 0.01002 0.01017 2.71506 R32 2.98215 0.04055 0.00000 0.02642 0.02605 3.00820 R33 2.94292 0.04549 0.00000 0.03024 0.02987 2.97280 R34 2.76952 0.09673 0.00000 0.04780 0.04779 2.81731 R35 2.03210 -0.00341 0.00000 -0.00064 -0.00064 2.03146 R36 2.71415 0.11118 0.00000 0.04809 0.04823 2.76237 R37 2.03247 -0.00300 0.00000 -0.00052 -0.00052 2.03195 R38 2.70861 0.02376 0.00000 0.02547 0.02592 2.73452 R39 2.03061 -0.00121 0.00000 -0.00119 -0.00119 2.02942 R40 2.70318 0.01024 0.00000 0.02241 0.02295 2.72613 R41 2.03128 -0.00079 0.00000 -0.00085 -0.00085 2.03043 A1 1.86608 -0.00053 0.00000 -0.00060 -0.00056 1.86552 A2 1.89819 0.00136 0.00000 -0.00048 -0.00062 1.89757 A3 1.92182 0.00089 0.00000 -0.00004 -0.00009 1.92173 A4 1.88852 0.00104 0.00000 -0.00156 -0.00162 1.88690 A5 1.90920 0.00162 0.00000 -0.00199 -0.00215 1.90705 A6 1.97652 -0.00419 0.00000 0.00439 0.00473 1.98125 A7 1.90408 -0.00014 0.00000 0.00072 0.00070 1.90478 A8 1.87712 -0.00088 0.00000 -0.00163 -0.00161 1.87551 A9 1.99193 0.00167 0.00000 0.00198 0.00198 1.99391 A10 1.86988 0.00025 0.00000 -0.00035 -0.00035 1.86953 A11 1.91546 -0.00089 0.00000 0.00085 0.00091 1.91637 A12 1.90121 -0.00008 0.00000 -0.00176 -0.00182 1.89939 A13 1.91219 -0.00005 0.00000 0.00061 0.00058 1.91277 A14 1.90826 -0.00155 0.00000 -0.00091 -0.00092 1.90734 A15 1.95522 0.00270 0.00000 0.00065 0.00070 1.95592 A16 1.87069 0.00042 0.00000 -0.00008 -0.00007 1.87062 A17 1.91358 -0.00046 0.00000 0.00078 0.00075 1.91433 A18 1.90194 -0.00116 0.00000 -0.00109 -0.00109 1.90085 A19 1.89700 0.00114 0.00000 0.00044 0.00043 1.89743 A20 1.90992 -0.00085 0.00000 -0.00005 0.00003 1.90995 A21 1.96900 -0.00047 0.00000 -0.00084 -0.00094 1.96805 A22 1.86561 -0.00008 0.00000 0.00009 0.00007 1.86568 A23 1.91108 0.00088 0.00000 0.00062 0.00065 1.91172 A24 1.90837 -0.00058 0.00000 -0.00022 -0.00018 1.90819 A25 1.90913 -0.00323 0.00000 0.00035 0.00044 1.90958 A26 1.92353 -0.00179 0.00000 0.00000 0.00006 1.92359 A27 1.94663 0.00849 0.00000 -0.00070 -0.00096 1.94567 A28 1.86691 0.00133 0.00000 0.00003 -0.00001 1.86690 A29 1.90841 -0.00354 0.00000 0.00022 0.00034 1.90876 A30 1.90746 -0.00159 0.00000 0.00013 0.00017 1.90762 A31 1.90890 -0.00340 0.00000 0.00038 0.00050 1.90940 A32 1.90736 -0.00191 0.00000 0.00005 0.00012 1.90747 A33 1.94607 0.00880 0.00000 -0.00084 -0.00115 1.94493 A34 1.86693 0.00137 0.00000 0.00002 -0.00003 1.86690 A35 1.90951 -0.00332 0.00000 0.00047 0.00058 1.91009 A36 1.92333 -0.00188 0.00000 -0.00004 0.00003 1.92336 A37 1.91019 0.00096 0.00000 0.00033 0.00034 1.91052 A38 1.90901 -0.00027 0.00000 0.00003 0.00006 1.90907 A39 1.96906 -0.00116 0.00000 -0.00081 -0.00086 1.96820 A40 1.86574 -0.00018 0.00000 0.00012 0.00012 1.86586 A41 1.89647 0.00113 0.00000 0.00023 0.00021 1.89668 A42 1.91050 -0.00042 0.00000 0.00015 0.00019 1.91068 A43 1.90309 -0.00072 0.00000 -0.00066 -0.00068 1.90242 A44 1.91277 -0.00079 0.00000 0.00046 0.00046 1.91322 A45 1.95460 0.00254 0.00000 0.00045 0.00048 1.95508 A46 1.87079 0.00039 0.00000 -0.00007 -0.00006 1.87073 A47 1.90932 -0.00139 0.00000 -0.00049 -0.00049 1.90883 A48 1.91135 -0.00012 0.00000 0.00028 0.00026 1.91162 A49 1.91536 -0.00009 0.00000 0.00085 0.00087 1.91624 A50 1.90205 0.00044 0.00000 -0.00147 -0.00154 1.90051 A51 1.99824 -0.00060 0.00000 0.00127 0.00134 1.99958 A52 1.87026 -0.00009 0.00000 -0.00021 -0.00020 1.87006 A53 1.90652 0.00020 0.00000 0.00063 0.00061 1.90713 A54 1.86671 0.00018 0.00000 -0.00123 -0.00126 1.86546 A55 1.89736 0.00241 0.00000 -0.00103 -0.00116 1.89620 A56 1.90262 0.00177 0.00000 -0.00071 -0.00086 1.90176 A57 1.67991 -0.00646 0.00000 0.00388 0.00431 1.68423 A58 1.86656 -0.00101 0.00000 -0.00038 -0.00032 1.86624 A59 2.18377 0.00205 0.00000 -0.00160 -0.00178 2.18199 A60 1.91462 0.00115 0.00000 0.00013 0.00009 1.91471 A61 1.95482 0.00339 0.00000 -0.01516 -0.01549 1.93933 A62 2.03092 -0.00534 0.00000 -0.02212 -0.02229 2.00863 A63 1.75460 -0.02665 0.00000 -0.03809 -0.04075 1.71385 A64 2.07201 -0.00680 0.00000 -0.02654 -0.02809 2.04392 A65 2.04118 0.00304 0.00000 0.01020 0.01092 2.05210 A66 2.09117 0.00055 0.00000 0.00984 0.01062 2.10178 A67 2.07903 -0.00744 0.00000 -0.02353 -0.02492 2.05411 A68 2.01373 0.00721 0.00000 0.01358 0.01423 2.02796 A69 2.10827 -0.00275 0.00000 0.00435 0.00506 2.11333 A70 2.08491 0.01388 0.00000 -0.00230 -0.00331 2.08160 A71 2.10102 -0.00859 0.00000 -0.00025 0.00026 2.10128 A72 2.09653 -0.00527 0.00000 0.00271 0.00320 2.09973 A73 2.11711 0.01088 0.00000 -0.00171 -0.00246 2.11464 A74 2.07724 -0.00569 0.00000 0.00152 0.00191 2.07915 A75 2.08779 -0.00519 0.00000 0.00018 0.00055 2.08834 A76 2.11642 0.00978 0.00000 0.00755 0.00779 2.12421 A77 2.11433 0.00961 0.00000 0.00709 0.00722 2.12156 A78 2.05209 -0.01931 0.00000 -0.01422 -0.01472 2.03737 D1 2.97823 0.00009 0.00000 0.00536 0.00535 2.98357 D2 0.95570 0.00034 0.00000 0.00629 0.00627 0.96197 D3 -1.15555 0.00001 0.00000 0.00842 0.00847 -1.14708 D4 0.95715 -0.00055 0.00000 0.00717 0.00720 0.96435 D5 -1.06537 -0.00030 0.00000 0.00809 0.00812 -1.05725 D6 3.10656 -0.00063 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-1.15712 0.00134 0.00000 0.00142 0.00140 -1.15572 D62 0.88568 0.00094 0.00000 0.00122 0.00119 0.88687 D63 3.01049 0.00194 0.00000 0.00220 0.00216 3.01265 D64 3.00455 0.00009 0.00000 0.00137 0.00138 3.00593 D65 -1.23584 -0.00030 0.00000 0.00117 0.00118 -1.23466 D66 0.88897 0.00069 0.00000 0.00215 0.00215 0.89112 D67 0.97285 -0.00009 0.00000 0.00102 0.00102 0.97388 D68 3.01565 -0.00049 0.00000 0.00082 0.00082 3.01647 D69 -1.14272 0.00051 0.00000 0.00180 0.00179 -1.14094 D70 0.43333 -0.00038 0.00000 -0.00379 -0.00377 0.42956 D71 2.47636 -0.00028 0.00000 -0.00441 -0.00440 2.47196 D72 -1.71758 -0.00014 0.00000 -0.00621 -0.00624 -1.72382 D73 -1.67865 -0.00017 0.00000 -0.00291 -0.00290 -1.68155 D74 0.36438 -0.00008 0.00000 -0.00353 -0.00353 0.36085 D75 2.45362 0.00007 0.00000 -0.00533 -0.00536 2.44826 D76 2.55895 0.00023 0.00000 -0.00271 -0.00269 2.55626 D77 -1.68121 0.00033 0.00000 -0.00333 -0.00332 -1.68453 D78 0.40804 0.00047 0.00000 -0.00513 -0.00516 0.40288 D79 3.10729 -0.00085 0.00000 0.00996 0.01006 3.11735 D80 -1.14706 0.00025 0.00000 0.00855 0.00858 -1.13848 D81 0.83135 -0.00076 0.00000 0.01015 0.01027 0.84162 D82 0.95163 -0.00045 0.00000 0.00744 0.00747 0.95910 D83 2.98047 0.00064 0.00000 0.00603 0.00599 2.98645 D84 -1.32430 -0.00036 0.00000 0.00762 0.00768 -1.31663 D85 -1.06701 -0.00054 0.00000 0.00802 0.00806 -1.05895 D86 0.96182 0.00055 0.00000 0.00661 0.00658 0.96840 D87 2.94024 -0.00045 0.00000 0.00821 0.00827 2.94851 D88 1.74514 0.01756 0.00000 0.03852 0.03906 1.78421 D89 -2.53349 -0.01832 0.00000 -0.03720 -0.03762 -2.57111 D90 -0.31675 0.01887 0.00000 0.03736 0.03779 -0.27895 D91 1.68780 -0.01700 0.00000 -0.03837 -0.03889 1.64891 D92 -2.56952 0.01700 0.00000 0.03947 0.04002 -2.52950 D93 -0.56498 -0.01888 0.00000 -0.03626 -0.03666 -0.60164 D94 3.04911 0.01011 0.00000 0.05098 0.05089 3.10000 D95 -0.50882 0.00225 0.00000 0.03729 0.03764 -0.47118 D96 0.88118 0.03115 0.00000 0.10827 0.10723 0.98841 D97 -2.67675 0.02329 0.00000 0.09458 0.09398 -2.58276 D98 -2.98247 -0.01296 0.00000 -0.04361 -0.04368 -3.02615 D99 0.57963 -0.00520 0.00000 -0.03148 -0.03189 0.54774 D100 -0.86781 -0.02998 0.00000 -0.10003 -0.09903 -0.96684 D101 2.69429 -0.02223 0.00000 -0.08790 -0.08725 2.60704 D102 -0.48245 -0.02143 0.00000 -0.06701 -0.06656 -0.54901 D103 2.61837 -0.02079 0.00000 -0.06230 -0.06189 2.55648 D104 3.08762 -0.01387 0.00000 -0.05267 -0.05262 3.03500 D105 -0.09475 -0.01323 0.00000 -0.04795 -0.04795 -0.14270 D106 0.45827 0.01818 0.00000 0.04925 0.04883 0.50710 D107 -2.63395 0.01843 0.00000 0.04930 0.04887 -2.58508 D108 -3.12711 0.01234 0.00000 0.03819 0.03818 -3.08893 D109 0.06385 0.01259 0.00000 0.03824 0.03822 0.10207 D110 3.04095 -0.00186 0.00000 0.01556 0.01564 3.05659 D111 -0.07275 -0.00522 0.00000 -0.00175 -0.00151 -0.07426 D112 -0.05998 -0.00241 0.00000 0.01093 0.01105 -0.04893 D113 3.10951 -0.00577 0.00000 -0.00639 -0.00610 3.10341 D114 -3.02371 0.00270 0.00000 -0.00643 -0.00660 -3.03031 D115 0.09002 0.00606 0.00000 0.01086 0.01054 0.10056 D116 0.06822 0.00244 0.00000 -0.00645 -0.00661 0.06162 D117 -3.10123 0.00580 0.00000 0.01084 0.01054 -3.09070 Item Value Threshold Converged? Maximum Force 0.111178 0.000450 NO RMS Force 0.012446 0.000300 NO Maximum Displacement 0.204568 0.001800 NO RMS Displacement 0.031388 0.001200 NO Predicted change in Energy=-3.821605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:31:32 2009, MaxMem= 157286400 cpu: 0.3 (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 2.438173 4.545542 1.410633 2 1 0 2.038560 3.732957 2.076497 3 1 0 1.555108 4.997162 0.880317 4 6 0 3.348291 3.916348 0.363618 5 1 0 3.618461 4.690864 -0.402176 6 1 0 2.755801 3.122419 -0.164267 7 6 0 4.610356 3.290761 0.929718 8 1 0 4.451970 3.036724 2.011447 9 1 0 4.821091 2.329734 0.391153 10 6 0 5.810467 4.204905 0.790658 11 1 0 5.545714 5.214327 1.210018 12 1 0 6.041916 4.354145 -0.296807 13 6 0 7.040471 3.669497 1.496622 14 1 0 7.614883 3.009226 0.795362 15 1 0 6.739809 3.034792 2.371454 16 6 0 7.938813 4.794471 1.978178 17 1 0 8.982357 4.406355 2.112453 18 1 0 7.985406 5.593769 1.192325 19 6 0 7.444503 5.376159 3.287719 20 1 0 6.327345 5.262464 3.350327 21 1 0 7.880049 4.793673 4.141757 22 6 0 7.792489 6.841974 3.446622 23 1 0 8.906283 6.946143 3.527931 24 1 0 7.472579 7.406676 2.530922 25 6 0 7.138929 7.452292 4.673246 26 1 0 6.921208 6.649764 5.426782 27 1 0 7.859720 8.168005 5.150932 28 6 0 5.864618 8.232756 4.388622 29 1 0 5.453142 8.616823 5.362350 30 1 0 6.118752 9.131602 3.763477 31 6 0 5.241081 7.232173 3.567479 32 6 0 4.123920 6.439422 4.378377 33 6 0 4.327867 7.789895 2.414332 34 6 0 3.351833 5.403046 3.635106 35 1 0 4.236031 6.373666 5.445496 36 6 0 3.549410 6.826424 1.638095 37 1 0 4.618832 8.735821 1.993911 38 6 0 3.103171 5.584666 2.221201 39 1 0 3.012558 4.515390 4.135371 40 1 0 3.347099 7.030527 0.602784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123993 0.000000 3 H 1.124722 1.806319 0.000000 4 C 1.523300 2.164021 2.156536 0.000000 5 H 2.168058 3.091520 2.448681 1.122189 0.000000 6 H 2.146270 2.430682 2.459163 1.122510 1.805769 7 C 2.554238 2.850399 3.499827 1.518102 2.172115 8 H 2.587062 2.512672 3.676219 2.169605 3.042449 9 H 3.409904 3.542867 4.245128 2.165004 2.765976 10 C 3.445688 4.012904 4.329410 2.515539 2.542420 11 H 3.185017 3.904533 4.010088 2.688831 2.566611 12 H 3.992361 4.695243 4.683006 2.807746 2.449003 13 C 4.685723 5.035812 5.677301 3.869990 4.044599 14 H 5.434809 5.767189 6.378086 4.383272 4.498154 15 H 4.659358 4.761951 5.740689 4.038680 4.492039 16 C 5.535441 5.995787 6.480592 4.944774 4.933787 17 H 6.583181 6.976466 7.551904 5.919563 5.930909 18 H 5.649622 6.293597 6.465449 5.000333 4.735808 19 C 5.410797 5.778529 6.373712 5.240264 5.359436 20 H 4.404776 4.728183 5.380110 4.428004 4.663267 21 H 6.093819 6.285970 7.119219 5.964970 6.230492 22 C 6.171511 6.682135 6.992437 6.149398 6.071494 23 H 7.216806 7.719899 8.052836 7.076992 6.963698 24 H 5.897997 6.575049 6.598993 5.821455 5.552740 25 C 6.418018 6.825710 7.182829 6.741271 6.766025 26 H 6.376113 6.600941 7.224713 6.772956 6.980128 27 H 7.516998 7.937740 8.248669 7.832494 7.804858 28 C 5.848461 6.342935 6.430331 6.415913 6.367258 29 H 6.425063 6.805023 6.955949 7.177199 7.211725 30 H 6.333599 6.974183 6.799489 6.814203 6.582118 31 C 4.441426 4.972291 5.079617 4.984182 4.984908 32 C 3.903336 4.119749 4.573329 4.804768 5.115334 33 C 3.886410 4.670525 4.223832 4.491032 4.247349 34 C 2.553109 2.634984 3.313883 3.593455 4.108277 35 H 4.780632 4.811691 5.470189 5.714191 6.116247 36 C 2.547353 3.470504 2.810279 3.183282 2.954334 37 H 4.759614 5.629678 4.960249 5.243992 4.806627 38 C 1.476151 2.140832 2.130641 2.508782 2.818957 39 H 2.784785 2.408285 3.598839 3.833757 4.581184 40 H 2.766571 3.841624 2.724487 3.123350 2.560783 6 7 8 9 10 6 H 0.000000 7 C 2.159748 0.000000 8 H 2.760084 1.122390 0.000000 9 H 2.280847 1.121622 1.805945 0.000000 10 C 3.378556 1.515012 2.168060 2.157483 0.000000 11 H 3.748113 2.157214 2.565253 3.084882 1.124673 12 H 3.511875 2.164374 3.097025 2.462101 1.121794 13 C 4.627769 2.523942 2.713998 2.818275 1.515902 14 H 4.954228 3.020678 3.388751 2.903509 2.164622 15 H 4.723333 2.584317 2.315991 2.846081 2.175260 16 C 5.852302 3.799873 3.904978 4.279458 2.507518 17 H 6.752921 4.664527 4.733973 4.958968 3.442181 18 H 5.941101 4.094359 4.437861 4.616134 2.611636 19 C 6.243355 4.235734 4.007129 4.955108 3.205811 20 H 5.448677 3.563006 3.203678 4.430171 2.817356 21 H 6.898757 4.823571 4.401911 5.430953 3.982422 22 C 7.227851 5.391836 5.262958 6.206884 4.235173 23 H 8.129060 6.210276 6.117531 6.916604 4.958944 24 H 6.918590 5.262787 5.337641 6.114273 4.005305 25 C 7.833335 6.142152 5.813963 7.067482 5.233051 26 H 7.813617 6.070134 5.551190 6.959218 5.357679 27 H 8.930805 7.222502 6.913696 8.122450 6.238397 28 C 7.517252 6.161210 5.886025 7.205163 5.401098 29 H 8.246673 6.980362 6.585469 8.039887 6.363416 30 H 7.927603 6.664898 6.557081 7.702071 5.762381 31 C 6.082156 4.784383 4.543757 5.856564 4.147202 32 C 5.788771 4.695097 4.157924 5.768323 4.550740 33 C 5.559307 4.746165 4.771829 5.843790 4.205540 34 C 4.471213 3.655783 3.073443 4.703956 3.946049 35 H 6.650648 5.480572 4.793173 6.499390 5.371209 36 C 4.194994 3.758765 3.913545 4.836554 3.564111 37 H 6.295944 5.548086 5.701567 6.606641 4.837046 38 C 3.445835 3.033403 2.890548 4.110342 3.358518 39 H 4.526939 3.785352 2.961320 4.697559 4.371704 40 H 4.026327 3.960878 4.376704 4.931014 3.753347 11 12 13 14 15 11 H 0.000000 12 H 1.804620 0.000000 13 C 2.168627 2.163849 0.000000 14 H 3.052191 2.340056 1.121460 0.000000 15 H 2.743204 3.057346 1.121865 1.802908 0.000000 16 C 2.548189 2.994605 1.518052 2.165891 2.165352 17 H 3.643861 3.801770 2.166363 2.357262 2.641457 18 H 2.469086 2.744328 2.165254 2.640972 3.080621 19 C 2.819296 3.982536 2.506784 3.441401 2.611156 20 H 2.279075 3.769363 2.546039 3.641796 2.467963 21 H 3.771096 4.824186 2.994228 3.801700 2.743680 22 C 3.563654 4.823595 3.799032 4.663763 4.093747 23 H 4.434561 5.436146 4.282976 4.963262 4.618411 24 H 3.203745 4.400090 3.901666 4.729691 4.435736 25 C 4.420494 5.958472 4.940666 5.916532 4.997184 26 H 4.661927 6.229165 4.933799 5.931674 4.736661 27 H 5.441474 6.894042 5.853353 6.756030 5.943870 28 C 4.395012 6.085089 5.528981 6.577249 5.643913 29 H 5.369116 7.109369 6.476071 7.548221 6.462201 30 H 4.711004 6.270239 5.985214 6.966462 6.284467 31 C 3.118032 4.884372 4.496545 5.581473 4.614614 32 C 3.682507 5.466666 4.948057 6.065564 4.739422 33 C 3.093068 4.700278 5.017778 6.023315 5.332008 34 C 3.275634 4.878184 4.602647 5.654035 4.322479 35 H 4.582424 6.349309 5.547163 6.660318 5.183311 36 C 2.601410 4.008565 4.708897 5.639970 5.009284 37 H 3.724852 5.145060 5.637311 6.573183 6.094491 38 C 2.669393 4.060883 4.437930 5.387156 4.444049 39 H 3.932313 5.370960 4.889030 5.882651 4.381321 40 H 2.915686 3.903117 5.073112 5.867020 5.532140 16 17 18 19 20 16 C 0.000000 17 H 1.121449 0.000000 18 H 1.121880 1.802914 0.000000 19 C 1.515784 2.164893 2.174996 0.000000 20 H 2.167634 3.051941 2.741514 1.124673 0.000000 21 H 2.164377 2.341617 3.057843 1.121771 1.804721 22 C 2.523888 3.021264 2.584006 1.514912 2.156565 23 H 2.822663 2.908589 2.851664 2.158553 3.085002 24 H 2.710445 3.384741 2.311161 2.167148 2.565273 25 C 3.868749 4.385615 4.035771 2.514635 2.684051 26 H 4.046048 4.501777 4.492023 2.543914 2.566894 27 H 4.631777 4.964140 4.723670 3.382067 3.746001 28 C 4.683409 5.435309 4.655997 3.445021 3.180378 29 H 5.678164 6.383198 5.739366 4.332611 4.008016 30 H 5.030966 5.766634 4.755152 4.010899 3.896720 31 C 3.968126 4.909123 3.982090 2.894499 2.259840 32 C 4.797940 5.733427 5.077118 3.653264 2.701333 33 C 4.711870 5.762269 4.437776 4.037617 3.355876 34 C 4.914891 5.917319 5.241522 4.107475 2.992413 35 H 5.312885 6.124304 5.723243 3.993159 3.161977 36 C 4.848849 5.966461 4.625603 4.471720 3.618650 37 H 5.153325 6.148063 4.674276 4.576646 4.101596 38 C 4.905803 5.997089 4.989478 4.475277 3.431332 39 H 5.385105 6.304172 5.878235 4.593645 3.487439 40 H 5.289186 6.396992 4.891392 5.170544 4.422319 21 22 23 24 25 21 H 0.000000 22 C 2.164814 0.000000 23 H 2.462329 1.121606 0.000000 24 H 3.096548 1.122380 1.805998 0.000000 25 C 2.810693 1.517971 2.165981 2.168630 0.000000 26 H 2.452701 2.171890 2.762969 3.043507 1.122172 27 H 3.522069 2.160452 2.285251 2.755713 1.122484 28 C 3.993770 2.557014 3.412900 2.592102 1.521185 29 H 4.690011 3.506086 4.252110 3.682331 2.161683 30 H 4.697115 2.853802 3.549935 2.515434 2.165300 31 C 3.638713 2.583901 3.676559 2.466674 2.207488 32 C 4.107674 3.806391 4.883751 3.944894 3.194234 33 C 4.957756 3.737349 4.786848 3.170120 3.621980 34 C 4.597040 4.671774 5.765809 4.713205 4.429362 35 H 4.180309 4.106483 5.080949 4.476281 3.191649 36 C 5.399522 4.612454 5.681716 4.065105 4.742204 37 H 5.548812 3.971036 4.892689 3.193568 3.895790 38 C 5.208913 5.007213 6.102235 4.744193 5.078179 39 H 4.875444 5.360514 6.404181 5.552078 5.093293 40 H 6.170533 5.280574 6.282367 4.569331 5.578936 26 27 28 29 30 26 H 0.000000 27 H 1.806089 0.000000 28 C 2.167953 2.136759 0.000000 29 H 2.455339 2.457184 1.124707 0.000000 30 H 3.093548 2.425803 1.123973 1.806773 0.000000 31 C 2.572749 3.200059 1.436747 2.276793 2.101559 32 C 2.994698 4.188203 2.499236 2.734247 3.406654 33 C 4.135236 4.483964 2.540778 3.262034 2.612975 34 C 4.183880 5.501253 3.858645 4.210373 4.644831 35 H 2.699400 4.054325 2.688028 2.553434 3.738989 36 C 5.074878 5.720021 3.860487 4.549703 4.053716 37 H 4.630030 4.559885 2.745851 3.472264 2.353246 38 C 5.097803 6.154814 4.397236 4.958141 4.904396 39 H 4.636900 6.153694 4.692248 4.927847 5.576393 40 H 6.015829 6.507170 4.702747 5.441068 4.699633 31 32 33 34 35 31 C 0.000000 32 C 1.591873 0.000000 33 C 1.573137 2.392247 0.000000 34 C 2.630502 1.490855 2.853065 0.000000 35 H 2.296543 1.075004 3.346953 2.236386 0.000000 36 C 2.597865 2.826478 1.461785 2.460304 3.895220 37 H 2.263685 3.347248 1.075263 3.925073 4.199970 38 C 3.016190 2.534945 2.529865 1.447047 3.507416 39 H 3.559456 2.235190 3.926117 1.073920 2.581956 40 H 3.523811 3.899739 2.195507 3.441467 4.967245 36 37 38 39 40 36 C 0.000000 37 H 2.217221 0.000000 38 C 1.442603 3.504093 0.000000 39 H 3.444630 4.997800 2.194450 0.000000 40 H 1.074456 2.541765 2.183870 4.349368 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6812519 0.4693902 0.3215977 Leave Link 202 at Thu May 7 15:31:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:31:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 550.809090339 ECS= 6.253483643 EG= 0.727826499 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.790400481 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 645.2302519898 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 Leave Link 301 at Thu May 7 15:31:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:31:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:31:35 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 15:31:35 2009, MaxMem= 157286400 cpu: 0.3 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.120627982197107 DIIS: error= 4.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.120627982197107 IErMin= 1 ErrMin= 4.15D-03 ErrMax= 4.15D-03 EMaxC= 1.00D-01 BMatC= 9.10D-04 BMatP= 9.10D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.45D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.116814217108754 Delta-E= -0.003813765088 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.116814217108754 IErMin= 2 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 9.10D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: -0.588D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.158D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.82D-04 MaxDP=8.82D-03 DE=-3.81D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.115713758706761 Delta-E= -0.001100458402 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.115713758706761 IErMin= 3 ErrMin= 4.36D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.247D+00-0.835D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.246D+00-0.831D+00 0.159D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=2.87D-03 DE=-1.10D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.115635364566856 Delta-E= -0.000078394140 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.115635364566856 IErMin= 4 ErrMin= 5.03D-05 ErrMax= 5.03D-05 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 9.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-01 0.255D+00-0.581D+00 0.140D+01 Coeff: -0.722D-01 0.255D+00-0.581D+00 0.140D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=5.70D-04 DE=-7.84D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.115632254682964 Delta-E= -0.000003109884 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.115632254682964 IErMin= 5 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-02-0.332D-01 0.957D-01-0.545D+00 0.147D+01 Coeff: 0.899D-02-0.332D-01 0.957D-01-0.545D+00 0.147D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.93D-04 DE=-3.11D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.115631691041472 Delta-E= -0.000000563641 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.115631691041472 IErMin= 6 ErrMin= 9.37D-06 ErrMax= 9.37D-06 EMaxC= 1.00D-01 BMatC= 9.79D-09 BMatP= 5.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-02-0.269D-01 0.549D-01-0.426D-01-0.441D+00 0.145D+01 Coeff: 0.774D-02-0.269D-01 0.549D-01-0.426D-01-0.441D+00 0.145D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=1.53D-04 DE=-5.64D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.115631577427962 Delta-E= -0.000000113614 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.115631577427962 IErMin= 7 ErrMin= 3.51D-06 ErrMax= 3.51D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 9.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.109D-01-0.238D-01 0.607D-01-0.212D-01-0.501D+00 Coeff-Com: 0.148D+01 Coeff: -0.314D-02 0.109D-01-0.238D-01 0.607D-01-0.212D-01-0.501D+00 Coeff: 0.148D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=6.14D-05 DE=-1.14D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.115631558055043 Delta-E= -0.000000019373 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.115631558055043 IErMin= 8 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-03-0.239D-02 0.522D-02-0.165D-01 0.399D-01 0.478D-02 Coeff-Com: -0.434D+00 0.140D+01 Coeff: 0.684D-03-0.239D-02 0.522D-02-0.165D-01 0.399D-01 0.478D-02 Coeff: -0.434D+00 0.140D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.92D-05 DE=-1.94D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.115631554796778 Delta-E= -0.000000003258 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.115631554796778 IErMin= 9 ErrMin= 9.38D-07 ErrMax= 9.38D-07 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-04 0.290D-03-0.610D-03 0.131D-02-0.423D-02 0.140D-01 Coeff-Com: 0.396D-01-0.541D+00 0.149D+01 Coeff: -0.818D-04 0.290D-03-0.610D-03 0.131D-02-0.423D-02 0.140D-01 Coeff: 0.396D-01-0.541D+00 0.149D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=1.20D-05 DE=-3.26D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.115631553881599 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.115631553881599 IErMin=10 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 5.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-04-0.123D-03 0.221D-03-0.242D-03-0.102D-02 0.340D-02 Coeff-Com: -0.101D-01 0.127D+00-0.892D+00 0.177D+01 Coeff: 0.359D-04-0.123D-03 0.221D-03-0.242D-03-0.102D-02 0.340D-02 Coeff: -0.101D-01 0.127D+00-0.892D+00 0.177D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=9.39D-06 DE=-9.15D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.115631553518369 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.115631553518369 IErMin=11 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 5.18D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-07 0.825D-05-0.310D-04 0.263D-03-0.811D-03-0.197D-02 Coeff-Com: 0.942D-02 0.122D-01 0.326D-01-0.701D+00 0.165D+01 Coeff: 0.308D-07 0.825D-05-0.310D-04 0.263D-03-0.811D-03-0.197D-02 Coeff: 0.942D-02 0.122D-01 0.326D-01-0.701D+00 0.165D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=5.47D-06 DE=-3.63D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.115631553427079 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 8.24D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.115631553427079 IErMin=12 ErrMin= 8.24D-08 ErrMax= 8.24D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 5.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.446D-04-0.107D-03 0.336D-03-0.721D-03 0.624D-03 Coeff-Com: -0.264D-03 0.138D-01-0.261D-01 0.506D-01-0.373D+00 0.133D+01 Coeff: -0.116D-04 0.446D-04-0.107D-03 0.336D-03-0.721D-03 0.624D-03 Coeff: -0.264D-03 0.138D-01-0.261D-01 0.506D-01-0.373D+00 0.133D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=1.47D-06 DE=-9.13D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.115631553415028 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.115631553415028 IErMin=13 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-06 0.278D-06 0.245D-05-0.652D-05-0.150D-04-0.952D-04 Coeff-Com: 0.323D-03-0.204D-02 0.112D-01-0.795D-02-0.226D-01-0.248D+00 Coeff-Com: 0.127D+01 Coeff: -0.486D-06 0.278D-06 0.245D-05-0.652D-05-0.150D-04-0.952D-04 Coeff: 0.323D-03-0.204D-02 0.112D-01-0.795D-02-0.226D-01-0.248D+00 Coeff: 0.127D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=4.57D-07 DE=-1.21D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.115631553410253 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.05D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.115631553410253 IErMin=14 ErrMin= 8.05D-09 ErrMax= 8.05D-09 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-06-0.792D-06-0.125D-05 0.583D-05 0.408D-05 0.253D-04 Coeff-Com: -0.238D-03 0.369D-03-0.133D-02 0.386D-02 0.605D-03 0.199D-01 Coeff-Com: -0.287D+00 0.126D+01 Coeff: 0.455D-06-0.792D-06-0.125D-05 0.583D-05 0.408D-05 0.253D-04 Coeff: -0.238D-03 0.369D-03-0.133D-02 0.386D-02 0.605D-03 0.199D-01 Coeff: -0.287D+00 0.126D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=4.86D-09 MaxDP=6.71D-08 DE=-4.77D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.86D-09 MaxDP=6.71D-08 DE=-4.77D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.115631553410 A.U. after 15 cycles Convg = 0.4862D-08 -V/T = 1.0008 KE=-1.432556775084D+02 PE=-1.088323713653D+03 EE= 5.864647707248D+02 Leave Link 502 at Thu May 7 15:31:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:31:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:31:36 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.4130756657 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:31:36 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.409D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:31:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:31:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.913611250398 Leave Link 401 at Thu May 7 15:31:37 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:31:42 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000659 CU -0.000786 UV -0.000965 TOTAL -230.543135 ITN= 1 MaxIt= 64 E= -230.5407246870 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5436911089 DE=-2.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5443672605 DE=-6.76D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5449605359 DE=-5.93D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5451428661 DE=-1.82D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5452201603 DE=-7.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5452631086 DE=-4.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5452859373 DE=-2.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5452993746 DE=-1.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5453070380 DE=-7.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5453115981 DE=-4.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5453142662 DE=-2.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5453158543 DE=-1.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5453167909 DE=-9.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5453173464 DE=-5.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5453176738 DE=-3.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5453178666 DE=-1.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5453179793 DE=-1.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5453180449 DE=-6.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5453180826 DE=-3.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5453181040 DE=-2.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5453181160 DE=-1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5453181224 DE=-6.49D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6489264709 ( 3) 0.8725023 ( 29)-0.2496223 ( 26) 0.2312549 ( 14)-0.1939173 ( 55)-0.1366458 ( 66)-0.1141474 ( 12) 0.0952580 ( 110)-0.0723224 ( 60) 0.0629475 ( 7)-0.0550317 ( 57) 0.0505028 ( 13)-0.0483082 ( 119)-0.0475236 ( 74)-0.0446127 ( 50) 0.0438792 ( 40)-0.0413971 ( 67)-0.0391297 ( 124) 0.0377959 ( 75)-0.0372932 ( 108) 0.0369079 ( 157) 0.0299898 ( 11)-0.0281599 ( 146) 0.0281395 ( 158) 0.0279336 ( 1)-0.0257429 ( 54) 0.0235436 ( 103)-0.0230829 ( 21) 0.0221279 ( 98)-0.0219751 ( 22)-0.0217368 ( 135)-0.0213159 ( 44) 0.0205956 ( 34)-0.0193511 ( 122) 0.0187497 ( 27)-0.0184845 ( 88) 0.0183792 ( 8)-0.0181920 ( 114) 0.0173589 ( 149)-0.0167519 ( 117) 0.0157787 ( 30) 0.0152571 ( 6) 0.0149807 ( 85)-0.0141504 ( 5)-0.0140895 ( 133) 0.0136973 ( 83)-0.0136114 ( 97)-0.0135311 ( 101) 0.0133136 ( 82)-0.0120277 ( 100) 0.0116702 ( ( 2) EIGENVALUE -230.5453181258 ( 2) 0.7207744 ( 35) 0.3937783 ( 8)-0.2399340 ( 61) 0.1990206 ( 5) 0.1478402 ( 46) 0.1425632 ( 42)-0.1284138 ( 51)-0.1199246 ( 25)-0.1112746 ( 4)-0.1080040 ( 37)-0.1021641 ( 24)-0.0942416 ( 36) 0.0919877 ( 28) 0.0836539 ( 23)-0.0834741 ( 63)-0.0772140 ( 59)-0.0744227 ( 79)-0.0740571 ( 118) 0.0739168 ( 105)-0.0732208 ( 120)-0.0688177 ( 48)-0.0645880 ( 38)-0.0644470 ( 107) 0.0609994 ( 65)-0.0575699 ( 32)-0.0575495 ( 15) 0.0513860 ( 90)-0.0494666 ( 115) 0.0467793 ( 62)-0.0453554 ( 134) 0.0424974 ( 93)-0.0422794 ( 129)-0.0417573 ( 53) 0.0416210 ( 81)-0.0385847 ( 132) 0.0351879 ( 58) 0.0319041 ( 128) 0.0316427 ( 112)-0.0308113 ( 64) 0.0271256 ( 137) 0.0270348 ( 145) 0.0267474 ( 150)-0.0265201 ( 148)-0.0264745 ( 12)-0.0248529 ( 136)-0.0232337 ( 170)-0.0228322 ( 165) 0.0228304 ( 16)-0.0227076 ( 96)-0.0226219 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.155527D+01 2 0.185284D-01 0.185597D+01 3 0.178674D+00 -0.430592D-01 0.859343D+00 4 -0.122220D-01 -0.116829D-03 -0.202344D-01 0.119836D+01 5 -0.137073D-01 -0.412878D-02 -0.448400D-02 0.117549D+00 0.395497D+00 6 -0.633605D-01 -0.125667D-01 -0.170087D-01 -0.440813D-02 -0.223747D-02 6 6 0.135562D+00 Density Matrix for State 1 1 2 3 4 5 1 0.176665D+01 2 -0.185283D-01 0.192677D+01 3 -0.178674D+00 0.430592D-01 0.235633D+00 4 0.122219D-01 0.116865D-03 0.202344D-01 0.181379D+01 5 0.137073D-01 0.412879D-02 0.448399D-02 -0.117549D+00 0.184953D+00 6 0.633605D-01 0.125667D-01 0.170086D-01 0.440814D-02 0.223751D-02 6 6 0.722142D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.166096D+01 2 0.391625D-07 0.189137D+01 3 -0.809944D-08 0.206073D-07 0.547488D+00 4 -0.203271D-07 0.175395D-07 0.169363D-07 0.150607D+01 5 -0.633520D-08 0.195130D-08 -0.469590D-08 0.666309D-07 0.290225D+00 6 -0.193741D-07 0.707552D-08 -0.497652D-07 0.192111D-08 0.185115D-07 6 6 0.103888D+00 MCSCF converged. Leave Link 510 at Thu May 7 15:35:06 2009, MaxMem= 157286400 cpu: 203.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:35:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:35:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1036083 Derivative Coupling -0.0000625942 0.0008720031 -0.0010916015 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008233949 0.0016651908 -0.0027526374 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019180674 0.0332326190 -0.0478032125 -0.0467638683 -0.0560295150 -0.0041199352 0.0442244793 0.0199108483 0.0584262930 0.0344166055 0.0232588961 0.0647601967 0.0020593997 0.0000201686 -0.0008278232 -0.0410388525 -0.0662465608 -0.0057880137 -0.0014589505 0.0008063264 -0.0008692573 0.0063024403 0.0427030296 -0.0599565776 -0.0056905781 0.0028265849 0.0015071142 0.0052704566 -0.0030195910 -0.0014845454 Unscaled Gradient Difference -0.0003039418 -0.0005277401 -0.0003055337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0043023061 -0.0016572717 -0.0005719275 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0732025736 0.0203049807 0.0097282994 0.0180358440 -0.0253030078 -0.0208891108 0.0137190639 -0.0312030551 -0.0180769163 0.0092786615 0.0195993771 0.0037736015 0.0064006953 -0.0080072695 0.0002532425 0.0125444892 0.0181776558 0.0157426194 0.0068388064 -0.0035324286 -0.0063851742 0.0120861368 0.0068259093 0.0138610315 -0.0049148983 0.0025659946 0.0015530634 -0.0047845895 0.0027568552 0.0013168047 Gradient of iOther State 0.0031995403 0.0017669460 0.0015881285 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0272649598 -0.0198391598 -0.0125188955 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1952082399 -0.0015530651 0.0051701177 -0.0607484108 0.0376052514 0.0626127382 -0.0615208237 0.0643863512 -0.0017617882 -0.0194585265 -0.0453293417 0.0095976703 -0.0013733898 0.0087507316 -0.0010577389 -0.0101475837 -0.0034129818 -0.0316490824 0.0004865906 0.0021912403 0.0094821340 -0.0335617317 -0.0350116113 -0.0356964172 0.0075207854 -0.0046287612 -0.0038671132 0.0076602696 -0.0049255998 -0.0018997533 Gradient of iVec State. 0.0028955986 0.0012392059 0.0012825948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0229626537 -0.0214964315 -0.0130908230 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1220056663 0.0187519157 0.0148984170 -0.0427125668 0.0123022437 0.0417236274 -0.0478017598 0.0331832961 -0.0198387045 -0.0101798649 -0.0257299646 0.0133712719 0.0050273055 0.0007434621 -0.0008044964 0.0023969055 0.0147646740 -0.0159064630 0.0073253970 -0.0013411882 0.0030969598 -0.0214755949 -0.0281857020 -0.0218353857 0.0026058871 -0.0020627666 -0.0023140498 0.0028756801 -0.0021687446 -0.0005829485 The angle between DerCp and UGrDif has cos=-0.086 and it is: 1.657 rad or : 94.92 degrees. The length**2 of DerCp is:0.0321 and GrDif is:0.0107 But the length of DerCp is:0.1791 and GrDif is:0.1032 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1791) and UGrDif(L=0.1032) is 94.92 degs Angle of Force (L=0.1655) and UGrDif(L=0.1032) is 139.46 degs Angle of Force (L=0.1655) and DerCp (L=0.1791) is 94.74 degs Projected Gradient of iVec State. 0.0025103055 0.0007052009 0.0007536907 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0175174377 -0.0233210946 -0.0141785048 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0315491933 0.0484903435 0.0203748786 -0.0267974434 -0.0267681631 0.0152685092 -0.0247123283 -0.0027462426 -0.0341994502 0.0060565350 0.0017611666 0.0269618656 0.0132432010 -0.0091772296 -0.0006045972 0.0122945746 0.0281738433 0.0028067874 0.0155999622 -0.0056079657 -0.0049358826 -0.0056296552 -0.0138484279 -0.0129100534 -0.0042684642 0.0015063557 -0.0001818797 -0.0023284428 0.0008322135 0.0008446364 Projected Ivec Gradient: RMS= 0.00956 MAX= 0.04849 Leave Link 1003 at Thu May 7 15:36:18 2009, MaxMem= 157286400 cpu: 70.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.122005666 RMS 0.015111376 Leave Link 716 at Thu May 7 15:36:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:36:18 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.459316237 ECS= 1.970956953 EG= 0.223923577 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.654196768 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.9386186026 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 Leave Link 301 at Thu May 7 15:36:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:36:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:36:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:36:24 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.191570727900100 DIIS: error= 4.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.191570727900100 IErMin= 1 ErrMin= 4.19D-03 ErrMax= 4.19D-03 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 8.29D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.13D-03 MaxDP=1.00D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.187996146004508 Delta-E= -0.003574581896 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.187996146004508 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 8.29D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.613D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.601D+00 0.160D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=8.85D-03 DE=-3.57D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.186920454659145 Delta-E= -0.001075691345 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.186920454659145 IErMin= 3 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.276D+00-0.895D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.275D+00-0.892D+00 0.162D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=2.80D-03 DE=-1.08D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.186851375832646 Delta-E= -0.000069078826 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.186851375832646 IErMin= 4 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D+00 0.435D+00-0.851D+00 0.155D+01 Coeff: -0.132D+00 0.435D+00-0.851D+00 0.155D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=4.67D-04 DE=-6.91D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.186849718937907 Delta-E= -0.000001656895 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.186849718937907 IErMin= 5 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-01-0.117D+00 0.239D+00-0.656D+00 0.150D+01 Coeff: 0.350D-01-0.117D+00 0.239D+00-0.656D+00 0.150D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=1.88D-04 DE=-1.66D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.186849507844130 Delta-E= -0.000000211094 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.186849507844130 IErMin= 6 ErrMin= 5.34D-06 ErrMax= 5.34D-06 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.105D-01-0.239D-01 0.140D+00-0.729D+00 0.161D+01 Coeff: -0.310D-02 0.105D-01-0.239D-01 0.140D+00-0.729D+00 0.161D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=9.11D-05 DE=-2.11D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.186849471146360 Delta-E= -0.000000036698 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.186849471146360 IErMin= 7 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.109D-01-0.206D-01 0.204D-01 0.123D+00-0.641D+00 Coeff-Com: 0.151D+01 Coeff: -0.329D-02 0.109D-01-0.206D-01 0.204D-01 0.123D+00-0.641D+00 Coeff: 0.151D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=2.83D-05 DE=-3.67D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.186849466010443 Delta-E= -0.000000005136 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.186849466010443 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.976D-02 0.190D-01-0.348D-01 0.808D-02 0.240D+00 Coeff-Com: -0.110D+01 0.187D+01 Coeff: 0.294D-02-0.976D-02 0.190D-01-0.348D-01 0.808D-02 0.240D+00 Coeff: -0.110D+01 0.187D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.66D-05 DE=-5.14D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.186849464669379 Delta-E= -0.000000001341 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.186849464669379 IErMin= 9 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 7.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.607D-02-0.120D-01 0.252D-01-0.268D-01-0.927D-01 Coeff-Com: 0.683D+00-0.160D+01 0.202D+01 Coeff: -0.182D-02 0.607D-02-0.120D-01 0.252D-01-0.268D-01-0.927D-01 Coeff: 0.683D+00-0.160D+01 0.202D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=9.55D-06 DE=-1.34D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.186849464351553 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.186849464351553 IErMin=10 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.238D-02 0.473D-02-0.105D-01 0.140D-01 0.256D-01 Coeff-Com: -0.268D+00 0.725D+00-0.142D+01 0.193D+01 Coeff: 0.711D-03-0.238D-02 0.473D-02-0.105D-01 0.140D-01 0.256D-01 Coeff: -0.268D+00 0.725D+00-0.142D+01 0.193D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=4.69D-06 DE=-3.18D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.186849464292649 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.186849464292649 IErMin=11 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 2.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.398D-03-0.801D-03 0.186D-02-0.313D-02-0.218D-02 Coeff-Com: 0.441D-01-0.137D+00 0.347D+00-0.731D+00 0.148D+01 Coeff: -0.118D-03 0.398D-03-0.801D-03 0.186D-02-0.313D-02-0.218D-02 Coeff: 0.441D-01-0.137D+00 0.347D+00-0.731D+00 0.148D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=9.68D-07 DE=-5.89D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.186849464290077 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.56D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.186849464290077 IErMin=12 ErrMin= 9.56D-09 ErrMax= 9.56D-09 EMaxC= 1.00D-01 BMatC= 1.15D-14 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-04-0.135D-03 0.266D-03-0.540D-03 0.622D-03 0.190D-02 Coeff-Com: -0.154D-01 0.425D-01-0.100D+00 0.220D+00-0.602D+00 0.145D+01 Coeff: 0.402D-04-0.135D-03 0.266D-03-0.540D-03 0.622D-03 0.190D-02 Coeff: -0.154D-01 0.425D-01-0.100D+00 0.220D+00-0.602D+00 0.145D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.19D-07 DE=-2.57D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.186849464289850 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.26D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.186849464289850 IErMin=13 ErrMin= 3.26D-09 ErrMax= 3.26D-09 EMaxC= 1.00D-01 BMatC= 6.47D-16 BMatP= 1.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-05 0.268D-04-0.525D-04 0.991D-04-0.111D-03-0.386D-03 Coeff-Com: 0.271D-02-0.786D-02 0.205D-01-0.509D-01 0.157D+00-0.542D+00 Coeff-Com: 0.142D+01 Coeff: -0.799D-05 0.268D-04-0.525D-04 0.991D-04-0.111D-03-0.386D-03 Coeff: 0.271D-02-0.786D-02 0.205D-01-0.509D-01 0.157D+00-0.542D+00 Coeff: 0.142D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=2.61D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.73D-09 MaxDP=2.61D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.186849464290 A.U. after 14 cycles Convg = 0.4730D-08 -V/T = 1.0038 KE=-4.919300184112D+01 PE=-1.642652927681D+02 EE= 9.670652547084D+01 Leave Link 502 at Thu May 7 15:36:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:36:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.186849464290 ONIOM: gridpoint 2 method: high system: model energy: -230.545318125822 ONIOM: gridpoint 3 method: low system: real energy: 0.115631553410 ONIOM: extrapolated energy = -230.616536036702 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1796) and UGrDif(L=0.1022) is 95.04 degs Angle of Force (L=0.1581) and UGrDif(L=0.1022) is 140.67 degs Angle of Force (L=0.1581) and DerCp (L=0.1796) is 94.97 degs Conical Intersection: SCoef= 2.02775937 EDif= -0.10360835 (' Scaled Projected Gradient of iVec State. ') 0.0013758267 -0.0002562648 0.0001023761 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0064333028 -0.0192891778 -0.0110929512 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1177558127 0.0818460872 0.0356882359 0.0094120793 -0.0774941027 -0.0266341598 0.0027824606 -0.0653539847 -0.0704984092 0.0246494589 0.0410649742 0.0344928949 0.0260822427 -0.0252404379 -0.0000960734 0.0374845617 0.0646796156 0.0343911832 0.0293200128 -0.0126947749 -0.0177445064 0.0191370419 -0.0002786644 0.0149714914 -0.0141246907 0.0066522306 0.0029327744 -0.0119298784 0.0063644995 0.0034871441 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:36:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375827 0.000256265 -0.000102376 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.006433303 0.019289178 0.011092951 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.117755813 -0.081846087 -0.035688236 32 6 -0.009412079 0.077494103 0.026634160 33 6 -0.002782461 0.065353985 0.070498409 34 6 -0.024649459 -0.041064974 -0.034492895 35 1 -0.026082243 0.025240438 0.000096073 36 6 -0.037484562 -0.064679616 -0.034391183 37 1 -0.029320013 0.012694775 0.017744506 38 6 -0.019137042 0.000278664 -0.014971491 39 1 0.014124691 -0.006652231 -0.002932774 40 1 0.011929878 -0.006364500 -0.003487144 ------------------------------------------------------------------- Cartesian Forces: Max 0.117755813 RMS 0.020891666 Leave Link 716 at Thu May 7 15:36:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084842727 RMS 0.011040913 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -19.94735 0.00038 0.00524 0.00525 0.00541 Eigenvalues --- 0.00572 0.00713 0.00886 0.01089 0.01416 Eigenvalues --- 0.01468 0.01793 0.01854 0.01939 0.02035 Eigenvalues --- 0.02071 0.02249 0.02706 0.03007 0.03489 Eigenvalues --- 0.03608 0.03697 0.03707 0.03818 0.04157 Eigenvalues --- 0.04404 0.04813 0.04863 0.04910 0.04943 Eigenvalues --- 0.04978 0.04988 0.05025 0.05302 0.05760 Eigenvalues --- 0.05987 0.06589 0.06995 0.07291 0.07556 Eigenvalues --- 0.08210 0.08217 0.08298 0.08305 0.08433 Eigenvalues --- 0.08434 0.08633 0.08691 0.08878 0.09514 Eigenvalues --- 0.09714 0.11570 0.12112 0.12149 0.12186 Eigenvalues --- 0.12238 0.12256 0.12357 0.12673 0.13949 Eigenvalues --- 0.14563 0.14791 0.15916 0.15985 0.15992 Eigenvalues --- 0.19763 0.19995 0.20786 0.21838 0.21904 Eigenvalues --- 0.21926 0.21941 0.23321 0.24008 0.27500 Eigenvalues --- 0.29703 0.29902 0.30047 0.30360 0.30423 Eigenvalues --- 0.30575 0.30639 0.30665 0.30764 0.31090 Eigenvalues --- 0.31091 0.31094 0.31095 0.31163 0.31164 Eigenvalues --- 0.31311 0.31313 0.31323 0.31324 0.31343 Eigenvalues --- 0.31345 0.31374 0.31375 0.31383 0.31385 Eigenvalues --- 0.31400 0.31401 0.31416 0.31417 0.33547 Eigenvalues --- 0.35024 0.36476 0.36483 0.36486 0.36491 Eigenvalues --- 0.40409 0.41813 0.43234 0.455421000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is -1.99D+01 should be greater than 0.000000 Eigenvector: R38 R40 R34 R36 R33 1 0.39871 0.39576 0.36768 0.36391 0.33405 R32 A63 A67 D92 D106 1 0.31658 0.21054 -0.09500 -0.09299 -0.09107 Angle between quadratic step and forces= 40.59 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03132141 RMS(Int)= 0.00078124 Iteration 2 RMS(Cart)= 0.00118547 RMS(Int)= 0.00033454 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00033454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 0.00001 0.00000 0.00000 0.00000 2.12404 R2 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R3 2.87862 -0.00040 0.00000 0.00029 0.00032 2.87893 R4 2.78952 -0.00140 0.00000 0.00157 0.00173 2.79125 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86880 0.00108 0.00000 -0.00031 -0.00037 2.86842 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86296 0.00152 0.00000 -0.00066 -0.00080 2.86216 R11 2.12532 0.00000 0.00000 0.00000 0.00000 2.12533 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11989 R13 2.86464 0.00123 0.00000 -0.00038 -0.00045 2.86419 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R15 2.12002 -0.00001 0.00000 0.00000 0.00000 2.12001 R16 2.86870 0.00184 0.00000 -0.00084 -0.00100 2.86770 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12005 0.00001 0.00000 0.00000 0.00000 2.12005 R19 2.86442 0.00096 0.00000 -0.00044 -0.00050 2.86391 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.86277 0.00133 0.00000 -0.00071 -0.00085 2.86192 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86855 0.00079 0.00000 -0.00038 -0.00043 2.86812 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87462 -0.00082 0.00000 0.00017 0.00021 2.87484 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12400 -0.00001 0.00000 0.00000 0.00000 2.12400 R31 2.71506 0.02068 0.00000 0.01044 0.01060 2.72566 R32 3.00820 0.01803 0.00000 0.02899 0.02862 3.03683 R33 2.97280 0.02151 0.00000 0.03241 0.03204 3.00484 R34 2.81731 0.07006 0.00000 0.04877 0.04875 2.86606 R35 2.03146 -0.00416 0.00000 -0.00071 -0.00071 2.03076 R36 2.76237 0.08484 0.00000 0.04925 0.04938 2.81175 R37 2.03195 -0.00371 0.00000 -0.00059 -0.00059 2.03136 R38 2.73452 -0.00472 0.00000 0.02688 0.02734 2.76186 R39 2.02942 -0.00032 0.00000 -0.00121 -0.00121 2.02820 R40 2.72613 -0.01806 0.00000 0.02361 0.02417 2.75029 R41 2.03043 -0.00010 0.00000 -0.00088 -0.00088 2.02955 A1 1.86552 -0.00020 0.00000 -0.00057 -0.00053 1.86499 A2 1.89757 0.00048 0.00000 -0.00063 -0.00077 1.89680 A3 1.92173 0.00043 0.00000 -0.00008 -0.00013 1.92161 A4 1.88690 0.00043 0.00000 -0.00164 -0.00170 1.88520 A5 1.90705 0.00052 0.00000 -0.00218 -0.00234 1.90471 A6 1.98125 -0.00158 0.00000 0.00478 0.00512 1.98638 A7 1.90478 -0.00031 0.00000 0.00071 0.00068 1.90546 A8 1.87551 -0.00082 0.00000 -0.00166 -0.00163 1.87387 A9 1.99391 0.00186 0.00000 0.00204 0.00204 1.99595 A10 1.86953 0.00028 0.00000 -0.00037 -0.00036 1.86916 A11 1.91637 -0.00062 0.00000 0.00093 0.00099 1.91736 A12 1.89939 -0.00047 0.00000 -0.00187 -0.00193 1.89745 A13 1.91277 -0.00009 0.00000 0.00059 0.00056 1.91333 A14 1.90734 -0.00138 0.00000 -0.00094 -0.00095 1.90639 A15 1.95592 0.00246 0.00000 0.00073 0.00079 1.95670 A16 1.87062 0.00038 0.00000 -0.00008 -0.00007 1.87056 A17 1.91433 -0.00049 0.00000 0.00076 0.00073 1.91505 A18 1.90085 -0.00099 0.00000 -0.00112 -0.00112 1.89973 A19 1.89743 0.00091 0.00000 0.00044 0.00042 1.89785 A20 1.90995 -0.00046 0.00000 0.00003 0.00011 1.91005 A21 1.96805 -0.00075 0.00000 -0.00095 -0.00106 1.96699 A22 1.86568 -0.00012 0.00000 0.00007 0.00006 1.86573 A23 1.91172 0.00086 0.00000 0.00065 0.00068 1.91240 A24 1.90819 -0.00040 0.00000 -0.00018 -0.00014 1.90805 A25 1.90958 -0.00240 0.00000 0.00045 0.00055 1.91012 A26 1.92359 -0.00121 0.00000 0.00005 0.00011 1.92370 A27 1.94567 0.00610 0.00000 -0.00096 -0.00123 1.94444 A28 1.86690 0.00095 0.00000 0.00000 -0.00005 1.86685 A29 1.90876 -0.00252 0.00000 0.00035 0.00048 1.90923 A30 1.90762 -0.00116 0.00000 0.00016 0.00019 1.90781 A31 1.90940 -0.00243 0.00000 0.00053 0.00065 1.91006 A32 1.90747 -0.00146 0.00000 0.00010 0.00017 1.90764 A33 1.94493 0.00645 0.00000 -0.00117 -0.00149 1.94343 A34 1.86690 0.00100 0.00000 -0.00002 -0.00007 1.86683 A35 1.91009 -0.00250 0.00000 0.00061 0.00072 1.91081 A36 1.92336 -0.00131 0.00000 0.00001 0.00009 1.92345 A37 1.91052 0.00098 0.00000 0.00029 0.00029 1.91081 A38 1.90907 -0.00013 0.00000 0.00010 0.00012 1.90919 A39 1.96820 -0.00143 0.00000 -0.00085 -0.00089 1.96731 A40 1.86586 -0.00022 0.00000 0.00012 0.00011 1.86597 A41 1.89668 0.00093 0.00000 0.00018 0.00016 1.89684 A42 1.91068 -0.00007 0.00000 0.00022 0.00026 1.91094 A43 1.90242 -0.00070 0.00000 -0.00062 -0.00063 1.90179 A44 1.91322 -0.00082 0.00000 0.00041 0.00041 1.91363 A45 1.95508 0.00255 0.00000 0.00045 0.00047 1.95555 A46 1.87073 0.00039 0.00000 -0.00006 -0.00005 1.87068 A47 1.90883 -0.00133 0.00000 -0.00043 -0.00043 1.90840 A48 1.91162 -0.00019 0.00000 0.00022 0.00020 1.91182 A49 1.91624 0.00006 0.00000 0.00087 0.00089 1.91713 A50 1.90051 -0.00011 0.00000 -0.00149 -0.00156 1.89895 A51 1.99958 0.00008 0.00000 0.00125 0.00132 2.00090 A52 1.87006 0.00001 0.00000 -0.00018 -0.00017 1.86989 A53 1.90713 -0.00006 0.00000 0.00060 0.00057 1.90770 A54 1.86546 0.00001 0.00000 -0.00120 -0.00122 1.86423 A55 1.89620 0.00138 0.00000 -0.00112 -0.00125 1.89495 A56 1.90176 0.00084 0.00000 -0.00086 -0.00101 1.90076 A57 1.68423 -0.00340 0.00000 0.00421 0.00465 1.68888 A58 1.86624 -0.00054 0.00000 -0.00031 -0.00025 1.86599 A59 2.18199 0.00081 0.00000 -0.00174 -0.00192 2.18007 A60 1.91471 0.00087 0.00000 0.00009 0.00005 1.91477 A61 1.93933 0.00813 0.00000 -0.01608 -0.01644 1.92290 A62 2.00863 -0.00013 0.00000 -0.02312 -0.02332 1.98531 A63 1.71385 -0.04339 0.00000 -0.04330 -0.04603 1.66782 A64 2.04392 -0.00156 0.00000 -0.03021 -0.03176 2.01216 A65 2.05210 -0.00084 0.00000 0.01201 0.01275 2.06485 A66 2.10178 -0.00110 0.00000 0.01132 0.01211 2.11389 A67 2.05411 -0.00188 0.00000 -0.02666 -0.02803 2.02609 A68 2.02796 0.00263 0.00000 0.01521 0.01586 2.04383 A69 2.11333 -0.00387 0.00000 0.00560 0.00633 2.11966 A70 2.08160 0.01192 0.00000 -0.00380 -0.00487 2.07673 A71 2.10128 -0.00745 0.00000 0.00037 0.00091 2.10220 A72 2.09973 -0.00438 0.00000 0.00350 0.00403 2.10376 A73 2.11464 0.00952 0.00000 -0.00264 -0.00345 2.11119 A74 2.07915 -0.00538 0.00000 0.00189 0.00231 2.08146 A75 2.08834 -0.00404 0.00000 0.00067 0.00106 2.08940 A76 2.12421 0.01129 0.00000 0.00778 0.00805 2.13226 A77 2.12156 0.01101 0.00000 0.00721 0.00736 2.12892 A78 2.03737 -0.02225 0.00000 -0.01485 -0.01537 2.02200 D1 2.98357 -0.00008 0.00000 0.00551 0.00549 2.98906 D2 0.96197 0.00019 0.00000 0.00646 0.00645 0.96841 D3 -1.14708 0.00019 0.00000 0.00872 0.00877 -1.13831 D4 0.96435 -0.00033 0.00000 0.00739 0.00742 0.97177 D5 -1.05725 -0.00005 0.00000 0.00834 0.00838 -1.04888 D6 3.11689 -0.00005 0.00000 0.01059 0.01070 3.12758 D7 -1.15438 -0.00026 0.00000 0.00821 0.00828 -1.14610 D8 3.10720 0.00002 0.00000 0.00917 0.00924 3.11643 D9 0.99815 0.00002 0.00000 0.01142 0.01156 1.00971 D10 0.15609 -0.00325 0.00000 -0.00754 -0.00747 0.14863 D11 -2.99676 0.00287 0.00000 0.00825 0.00833 -2.98842 D12 2.19998 -0.00293 0.00000 -0.00956 -0.00956 2.19042 D13 -0.95287 0.00318 0.00000 0.00623 0.00624 -0.94663 D14 -1.97578 -0.00307 0.00000 -0.01004 -0.01000 -1.98579 D15 1.15455 0.00305 0.00000 0.00576 0.00580 1.16035 D16 0.40076 0.00002 0.00000 -0.00795 -0.00796 0.39281 D17 2.44581 -0.00036 0.00000 -0.00825 -0.00826 2.43755 D18 -1.72871 -0.00095 0.00000 -0.00983 -0.00981 -1.73852 D19 2.54702 0.00048 0.00000 -0.00483 -0.00482 2.54220 D20 -1.69112 0.00009 0.00000 -0.00513 -0.00512 -1.69624 D21 0.41755 -0.00050 0.00000 -0.00671 -0.00667 0.41088 D22 -1.69498 0.00019 0.00000 -0.00583 -0.00581 -1.70079 D23 0.35007 -0.00019 0.00000 -0.00613 -0.00612 0.34395 D24 2.45873 -0.00078 0.00000 -0.00771 -0.00766 2.45107 D25 0.89792 0.00083 0.00000 0.00429 0.00428 0.90220 D26 -1.13394 0.00072 0.00000 0.00394 0.00392 -1.13002 D27 3.02140 0.00207 0.00000 0.00480 0.00474 3.02614 D28 -1.23066 -0.00038 0.00000 0.00250 0.00252 -1.22814 D29 3.02066 -0.00049 0.00000 0.00215 0.00216 3.02282 D30 0.89281 0.00086 0.00000 0.00301 0.00298 0.89579 D31 3.01033 0.00001 0.00000 0.00281 0.00284 3.01317 D32 0.97848 -0.00011 0.00000 0.00246 0.00247 0.98095 D33 -1.14937 0.00125 0.00000 0.00332 0.00329 -1.14608 D34 1.54700 -0.00151 0.00000 -0.00106 -0.00098 1.54602 D35 -0.50114 -0.00053 0.00000 -0.00135 -0.00131 -0.50246 D36 -2.62271 -0.00233 0.00000 -0.00094 -0.00081 -2.62352 D37 -2.62082 -0.00024 0.00000 -0.00067 -0.00067 -2.62148 D38 1.61423 0.00074 0.00000 -0.00097 -0.00100 1.61322 D39 -0.50734 -0.00106 0.00000 -0.00055 -0.00050 -0.50784 D40 -0.58184 -0.00012 0.00000 -0.00032 -0.00029 -0.58214 D41 -2.62998 0.00086 0.00000 -0.00061 -0.00063 -2.63062 D42 1.53163 -0.00094 0.00000 -0.00020 -0.00013 1.53151 D43 -2.75038 0.00146 0.00000 -0.00222 -0.00229 -2.75267 D44 -0.71167 0.00045 0.00000 -0.00189 -0.00190 -0.71358 D45 1.41825 0.00204 0.00000 -0.00258 -0.00266 1.41559 D46 -0.63643 0.00070 0.00000 -0.00205 -0.00207 -0.63851 D47 1.40228 -0.00031 0.00000 -0.00171 -0.00169 1.40058 D48 -2.75098 0.00129 0.00000 -0.00240 -0.00245 -2.75343 D49 1.40199 -0.00025 0.00000 -0.00176 -0.00175 1.40024 D50 -2.84249 -0.00126 0.00000 -0.00143 -0.00137 -2.84386 D51 -0.71256 0.00034 0.00000 -0.00212 -0.00212 -0.71468 D52 -0.50786 -0.00089 0.00000 0.00060 0.00064 -0.50722 D53 1.53114 -0.00067 0.00000 0.00096 0.00101 1.53215 D54 -2.62153 -0.00181 0.00000 0.00074 0.00082 -2.62071 D55 -2.62201 -0.00035 0.00000 0.00029 0.00031 -2.62171 D56 -0.58301 -0.00013 0.00000 0.00065 0.00067 -0.58233 D57 1.54750 -0.00127 0.00000 0.00043 0.00049 1.54799 D58 1.61286 0.00069 0.00000 -0.00005 -0.00009 1.61277 D59 -2.63132 0.00092 0.00000 0.00031 0.00028 -2.63104 D60 -0.50081 -0.00023 0.00000 0.00008 0.00009 -0.50072 D61 -1.15572 0.00114 0.00000 0.00109 0.00106 -1.15466 D62 0.88687 0.00075 0.00000 0.00090 0.00087 0.88774 D63 3.01265 0.00164 0.00000 0.00177 0.00173 3.01438 D64 3.00593 0.00018 0.00000 0.00115 0.00116 3.00710 D65 -1.23466 -0.00021 0.00000 0.00096 0.00097 -1.23369 D66 0.89112 0.00068 0.00000 0.00183 0.00183 0.89295 D67 0.97388 -0.00004 0.00000 0.00079 0.00080 0.97467 D68 3.01647 -0.00044 0.00000 0.00060 0.00061 3.01708 D69 -1.14094 0.00046 0.00000 0.00147 0.00146 -1.13947 D70 0.42956 -0.00017 0.00000 -0.00347 -0.00345 0.42611 D71 2.47196 -0.00019 0.00000 -0.00406 -0.00405 2.46791 D72 -1.72382 -0.00020 0.00000 -0.00585 -0.00588 -1.72969 D73 -1.68155 -0.00005 0.00000 -0.00268 -0.00267 -1.68422 D74 0.36085 -0.00007 0.00000 -0.00327 -0.00327 0.35758 D75 2.44826 -0.00008 0.00000 -0.00507 -0.00510 2.44316 D76 2.55626 0.00035 0.00000 -0.00249 -0.00247 2.55378 D77 -1.68453 0.00034 0.00000 -0.00308 -0.00308 -1.68761 D78 0.40288 0.00033 0.00000 -0.00487 -0.00490 0.39798 D79 3.11735 -0.00017 0.00000 0.00994 0.01004 3.12740 D80 -1.13848 0.00040 0.00000 0.00849 0.00852 -1.12996 D81 0.84162 0.00014 0.00000 0.01015 0.01027 0.85190 D82 0.95910 -0.00025 0.00000 0.00743 0.00746 0.96656 D83 2.98645 0.00031 0.00000 0.00598 0.00593 2.99238 D84 -1.31663 0.00005 0.00000 0.00763 0.00769 -1.30894 D85 -1.05895 -0.00024 0.00000 0.00798 0.00803 -1.05092 D86 0.96840 0.00032 0.00000 0.00654 0.00650 0.97490 D87 2.94851 0.00006 0.00000 0.00819 0.00826 2.95676 D88 1.78421 0.02446 0.00000 0.03982 0.04039 1.82460 D89 -2.57111 -0.02464 0.00000 -0.03824 -0.03869 -2.60981 D90 -0.27895 0.02514 0.00000 0.03856 0.03904 -0.23991 D91 1.64891 -0.02396 0.00000 -0.03949 -0.04005 1.60886 D92 -2.52950 0.02413 0.00000 0.04074 0.04134 -2.48816 D93 -0.60164 -0.02497 0.00000 -0.03732 -0.03775 -0.63938 D94 3.10000 0.01389 0.00000 0.04923 0.04912 -3.13407 D95 -0.47118 0.00529 0.00000 0.03574 0.03615 -0.43503 D96 0.98841 0.03409 0.00000 0.10537 0.10418 1.09259 D97 -2.58276 0.02549 0.00000 0.09187 0.09120 -2.49156 D98 -3.02615 -0.01633 0.00000 -0.04245 -0.04249 -3.06863 D99 0.54774 -0.00812 0.00000 -0.03048 -0.03094 0.51680 D100 -0.96684 -0.03312 0.00000 -0.09719 -0.09602 -1.06286 D101 2.60704 -0.02492 0.00000 -0.08522 -0.08447 2.52257 D102 -0.54901 -0.02785 0.00000 -0.06647 -0.06590 -0.61491 D103 2.55648 -0.02489 0.00000 -0.06418 -0.06369 2.49278 D104 3.03500 -0.01906 0.00000 -0.05233 -0.05226 2.98274 D105 -0.14270 -0.01609 0.00000 -0.05005 -0.05005 -0.19275 D106 0.50710 0.02469 0.00000 0.04864 0.04815 0.55525 D107 -2.58508 0.02250 0.00000 0.05056 0.05005 -2.53503 D108 -3.08893 0.01777 0.00000 0.03798 0.03798 -3.05095 D109 0.10207 0.01558 0.00000 0.03989 0.03989 0.14196 D110 3.05659 -0.00079 0.00000 0.01539 0.01547 3.07206 D111 -0.07426 -0.00682 0.00000 0.00019 0.00045 -0.07381 D112 -0.04893 -0.00369 0.00000 0.01317 0.01333 -0.03560 D113 3.10341 -0.00972 0.00000 -0.00203 -0.00169 3.10171 D114 -3.03031 0.00154 0.00000 -0.00630 -0.00649 -3.03680 D115 0.10056 0.00757 0.00000 0.00887 0.00851 0.10907 D116 0.06162 0.00371 0.00000 -0.00819 -0.00837 0.05325 D117 -3.09070 0.00973 0.00000 0.00698 0.00663 -3.08407 Item Value Threshold Converged? Maximum Force 0.084843 0.000450 NO RMS Force 0.011041 0.000300 NO Maximum Displacement 0.213001 0.001800 NO RMS Displacement 0.031779 0.001200 NO Predicted change in Energy=-3.859781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:36:25 2009, MaxMem= 157286400 cpu: 0.3 (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 2.441007 4.528368 1.401640 2 1 0 2.048086 3.710689 2.065250 3 1 0 1.554784 4.968785 0.867188 4 6 0 3.361135 3.909220 0.357145 5 1 0 3.630849 4.687982 -0.404492 6 1 0 2.775050 3.114557 -0.176751 7 6 0 4.622716 3.285036 0.925336 8 1 0 4.463232 3.030330 2.006745 9 1 0 4.834502 2.324365 0.386547 10 6 0 5.822903 4.198477 0.786940 11 1 0 5.559727 5.207278 1.208782 12 1 0 6.053473 4.349785 -0.300428 13 6 0 7.052555 3.659194 1.490047 14 1 0 7.625137 2.999147 0.787082 15 1 0 6.751887 3.023515 2.364168 16 6 0 7.952165 4.782208 1.972136 17 1 0 8.995255 4.393061 2.106953 18 1 0 8.000155 5.581944 1.186810 19 6 0 7.456294 5.363087 3.281139 20 1 0 6.339003 5.249944 3.342355 21 1 0 7.890618 4.780156 4.135494 22 6 0 7.804922 6.828270 3.440196 23 1 0 8.918830 6.931149 3.521584 24 1 0 7.485753 7.393594 2.524621 25 6 0 7.152683 7.439098 4.666990 26 1 0 6.931209 6.636993 5.419883 27 1 0 7.877026 8.150790 5.145312 28 6 0 5.882867 8.227665 4.384009 29 1 0 5.479807 8.619317 5.358236 30 1 0 6.142192 9.121844 3.754321 31 6 0 5.240193 7.227504 3.567285 32 6 0 4.073699 6.498979 4.398583 33 6 0 4.280737 7.831097 2.452154 34 6 0 3.324964 5.413600 3.649190 35 1 0 4.143687 6.486381 5.470857 36 6 0 3.516376 6.844046 1.642601 37 1 0 4.531576 8.801291 2.063154 38 6 0 3.085413 5.578079 2.216853 39 1 0 3.003958 4.524317 4.157188 40 1 0 3.322640 7.052210 0.606940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123994 0.000000 3 H 1.124722 1.805964 0.000000 4 C 1.523467 2.163593 2.155395 0.000000 5 H 2.168713 3.091903 2.450728 1.122189 0.000000 6 H 2.145172 2.431135 2.452962 1.122510 1.805526 7 C 2.555894 2.847683 3.500086 1.517904 2.172671 8 H 2.588371 2.509829 3.676312 2.169849 3.042160 9 H 3.408352 3.536106 4.240345 2.164126 2.767889 10 C 3.453101 4.015128 4.337817 2.515690 2.542484 11 H 3.197582 3.912152 4.026554 2.691476 2.567662 12 H 3.997354 4.695529 4.688784 2.806275 2.448328 13 C 4.693576 5.037680 5.685813 3.869439 4.044225 14 H 5.439798 5.765717 6.382404 4.381186 4.497371 15 H 4.666340 4.763118 5.747600 4.038541 4.491860 16 C 5.546419 6.001247 6.494783 4.944478 4.932648 17 H 6.593477 6.980725 7.564991 5.919395 5.930530 18 H 5.662182 6.300823 6.482355 5.000685 4.735213 19 C 5.420551 5.784247 6.388306 5.237728 5.354780 20 H 4.413776 4.734160 5.393909 4.424558 4.657119 21 H 6.102100 6.290060 7.131634 5.962438 6.226203 22 C 6.181978 6.689615 7.010156 6.145999 6.065092 23 H 7.227013 7.726538 8.070060 7.073451 6.957630 24 H 5.909321 6.583542 6.618397 5.818186 5.546199 25 C 6.429211 6.835715 7.202598 6.738742 6.759577 26 H 6.383924 6.607701 7.239882 6.768862 6.972400 27 H 7.529099 7.948448 8.270323 7.830117 7.798806 28 C 5.867344 6.362803 6.459151 6.420571 6.366371 29 H 6.451730 6.834845 6.992975 7.189207 7.216860 30 H 6.350898 6.992515 6.828451 6.815169 6.577362 31 C 4.450932 4.981330 5.096526 4.984663 4.981382 32 C 3.940895 4.161984 4.599693 4.852609 5.152218 33 C 3.923800 4.702360 4.258611 4.540468 4.296737 34 C 2.572255 2.653147 3.327301 3.619673 4.129459 35 H 4.826123 4.867666 5.495388 5.779637 6.165790 36 C 2.564536 3.486034 2.822359 3.207756 2.975282 37 H 4.802703 5.664093 4.997972 5.311568 4.880563 38 C 1.477066 2.141536 2.129709 2.513886 2.821564 39 H 2.812467 2.439649 3.622396 3.866037 4.607461 40 H 2.789015 3.862243 2.744759 3.153136 2.589896 6 7 8 9 10 6 H 0.000000 7 C 2.158131 0.000000 8 H 2.761288 1.122389 0.000000 9 H 2.276631 1.121622 1.805899 0.000000 10 C 3.375350 1.514588 2.168225 2.156281 0.000000 11 H 3.748814 2.157161 2.564790 3.084349 1.124674 12 H 3.505587 2.164082 3.097236 2.461737 1.121795 13 C 4.622975 2.522501 2.714229 2.814115 1.515662 14 H 4.946275 3.019168 3.389129 2.898862 2.164819 15 H 4.720147 2.583021 2.316406 2.841859 2.175131 16 C 5.848187 3.797703 3.904219 4.274916 2.505831 17 H 6.748394 4.662943 4.733530 4.954914 3.441528 18 H 5.937088 4.092829 4.437662 4.612331 2.610422 19 C 6.239145 4.230516 4.003030 4.948362 3.200830 20 H 5.444791 3.556471 3.198289 4.422594 2.811066 21 H 6.894833 4.818681 4.397776 5.424515 3.978268 22 C 7.223128 5.385672 5.257948 6.199462 4.228946 23 H 8.123429 6.204131 6.112567 6.908882 4.952832 24 H 6.913631 5.256895 5.333095 6.107174 3.999172 25 C 7.831166 6.136525 5.809241 7.060925 5.227307 26 H 7.810475 6.063474 5.545127 6.951936 5.351530 27 H 8.928502 7.216252 6.908234 8.114803 6.231822 28 C 7.523492 6.162790 5.888891 7.206089 5.401561 29 H 8.261609 6.988545 6.595657 8.047393 6.368539 30 H 7.929594 6.661853 6.555873 7.697901 5.757329 31 C 6.083672 4.785836 4.544801 5.858537 4.152695 32 C 5.837335 4.763853 4.231329 5.839748 4.625580 33 C 5.605710 4.807785 4.824838 5.907410 4.283357 34 C 4.497314 3.692469 3.110186 4.739928 3.988572 35 H 6.718470 5.580308 4.903720 6.606801 5.476619 36 C 4.215293 3.795393 3.946335 4.872642 3.612652 37 H 6.359363 5.633116 5.771641 6.697264 4.947943 38 C 3.448855 3.047845 2.904058 4.122619 3.382574 39 H 4.563206 3.821133 2.997645 4.733752 4.405814 40 H 4.052054 3.997896 4.408619 4.968584 3.798357 11 12 13 14 15 11 H 0.000000 12 H 1.804658 0.000000 13 C 2.168919 2.163535 0.000000 14 H 3.052800 2.340305 1.121460 0.000000 15 H 2.743170 3.057261 1.121863 1.802876 0.000000 16 C 2.546989 2.992753 1.517521 2.165781 2.165031 17 H 3.643146 3.801505 2.166384 2.358449 2.640931 18 H 2.469118 2.742201 2.164917 2.640315 3.080568 19 C 2.813522 3.977727 2.504848 3.440500 2.609717 20 H 2.271833 3.763201 2.543754 3.640007 2.466639 21 H 3.765784 4.820553 2.992874 3.801886 2.742279 22 C 3.556364 4.816922 3.796338 4.661923 4.091806 23 H 4.427681 5.429686 4.279698 4.961027 4.615719 24 H 3.197028 4.392847 3.899198 4.727540 4.434174 25 C 4.413359 5.952089 4.938691 5.915241 4.996099 26 H 4.653861 6.222837 4.932101 5.931131 4.735691 27 H 5.434189 6.886877 5.849371 6.752558 5.940509 28 C 4.394226 6.083667 5.533002 6.581093 5.649613 29 H 5.372743 7.111855 6.483768 7.555409 6.472683 30 H 4.705620 6.262700 5.982996 6.963552 6.284414 31 C 3.121851 4.888956 4.509148 5.594327 4.626687 32 C 3.748547 5.533465 5.039597 6.156661 4.836360 33 C 3.172731 4.778999 5.100334 6.107800 5.406216 34 C 3.315468 4.916904 4.651320 5.701994 4.371223 35 H 4.669750 6.443606 5.683428 6.798459 5.333447 36 C 2.653769 4.053832 4.761419 5.691843 5.058225 37 H 3.834577 5.264845 5.755427 6.698011 6.197022 38 C 2.697393 4.081027 4.466383 5.413338 4.471076 39 H 3.961248 5.403733 4.924755 5.919379 4.417498 40 H 2.961512 3.947641 5.119053 5.913650 5.574762 16 17 18 19 20 16 C 0.000000 17 H 1.121449 0.000000 18 H 1.121881 1.802867 0.000000 19 C 1.515518 2.165194 2.174832 0.000000 20 H 2.167618 3.052236 2.741536 1.124672 0.000000 21 H 2.164234 2.342018 3.057711 1.121771 1.804794 22 C 2.522548 3.020708 2.582478 1.514464 2.156294 23 H 2.820138 2.906701 2.848770 2.157694 3.084490 24 H 2.709634 3.384707 2.310070 2.167059 2.564948 25 C 3.867877 4.384884 4.034710 2.514475 2.684982 26 H 4.045928 4.502336 4.491623 2.544166 2.567243 27 H 4.628394 4.960099 4.720579 3.379858 3.745807 28 C 4.687248 5.438394 4.658844 3.449319 3.187463 29 H 5.683452 6.386741 5.742698 4.338648 4.019287 30 H 5.028382 5.763261 4.751319 4.009865 3.898725 31 C 3.984817 4.926168 3.998990 2.910161 2.273482 32 C 4.886455 5.823072 5.154948 3.739101 2.794156 33 C 4.796408 5.845164 4.527014 4.106392 3.419250 34 C 4.962072 5.964244 5.286688 4.148000 3.034034 35 H 5.445159 6.263829 5.834673 4.126745 3.298289 36 C 4.902651 6.020055 4.680269 4.516746 3.660266 37 H 5.278422 6.273662 4.812818 4.675329 4.185117 38 C 4.937466 6.028481 5.021523 4.503724 3.458363 39 H 5.415321 6.333745 5.907935 4.614574 3.508990 40 H 5.333777 6.442025 4.937315 5.204957 4.452988 21 22 23 24 25 21 H 0.000000 22 C 2.164614 0.000000 23 H 2.461885 1.121606 0.000000 24 H 3.096593 1.122381 1.805963 0.000000 25 C 2.810162 1.517745 2.165466 2.168583 0.000000 26 H 2.453154 2.172354 2.764182 3.043437 1.122172 27 H 3.518677 2.159092 2.282404 2.755805 1.122484 28 C 3.997267 2.558004 3.412008 2.592728 1.521298 29 H 4.695345 3.506121 4.248539 3.681792 2.160845 30 H 4.696013 2.850232 3.544436 2.510809 2.164646 31 C 3.652004 2.598726 3.690838 2.481386 2.216245 32 C 4.194334 3.866389 4.942792 3.994268 3.230481 33 C 5.017282 3.794966 4.844120 3.235551 3.647909 34 C 4.634970 4.702658 5.797463 4.743121 4.448594 35 H 4.328267 4.200609 5.176821 4.546729 3.256981 36 C 5.441337 4.650077 5.720548 4.103159 4.766943 37 H 5.634473 4.062493 4.987228 3.304803 3.937732 38 C 5.235252 5.033221 6.128775 4.770095 5.099926 39 H 4.893401 5.373223 6.417363 5.566373 5.095857 40 H 6.203173 5.307386 6.310876 4.596254 5.594901 26 27 28 29 30 26 H 0.000000 27 H 1.805973 0.000000 28 C 2.168477 2.135922 0.000000 29 H 2.457636 2.451839 1.124708 0.000000 30 H 3.093724 2.426407 1.123972 1.806608 0.000000 31 C 2.576889 3.208663 1.442356 2.280803 2.106444 32 C 3.037674 4.213239 2.502330 2.719174 3.401934 33 C 4.154312 4.504287 2.540896 3.241045 2.612792 34 C 4.199649 5.518320 3.873214 4.223839 4.658208 35 H 2.792053 4.100495 2.690364 2.519388 3.726417 36 C 5.096255 5.743852 3.876854 4.562082 4.067264 37 H 4.659404 4.595093 2.746161 3.433631 2.357304 38 C 5.115745 6.176914 4.420704 4.985032 4.926051 39 H 4.634771 6.154225 4.696206 4.933698 5.581045 40 H 6.029809 6.522740 4.711974 5.448303 4.705238 31 32 33 34 35 31 C 0.000000 32 C 1.607020 0.000000 33 C 1.590094 2.367697 0.000000 34 C 2.639140 1.516655 2.861939 0.000000 35 H 2.318443 1.074630 3.307509 2.267077 0.000000 36 C 2.612086 2.832863 1.487916 2.471683 3.895766 37 H 2.289399 3.311271 1.074949 3.930378 4.137838 38 C 3.031064 2.566069 2.561300 1.461516 3.540269 39 H 3.557520 2.258740 3.933459 1.073280 2.621909 40 H 3.531484 3.904703 2.220231 3.455479 4.965075 36 37 38 39 40 36 C 0.000000 37 H 2.244617 0.000000 38 C 1.455392 3.536114 0.000000 39 H 3.459315 5.001109 2.209513 0.000000 40 H 1.073992 2.577085 2.195714 4.369903 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6680335 0.4687157 0.3181232 Leave Link 202 at Thu May 7 15:36:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:36:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 548.827010070 ECS= 6.188080693 EG= 0.732517451 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 555.747608214 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.1874597230 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 Leave Link 301 at Thu May 7 15:36:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:36:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:36:28 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 15:36:28 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.152102534980713 DIIS: error= 4.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.152102534980713 IErMin= 1 ErrMin= 4.29D-03 ErrMax= 4.29D-03 EMaxC= 1.00D-01 BMatC= 9.21D-04 BMatP= 9.21D-04 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.58D-04 MaxDP=1.07D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.148190799895815 Delta-E= -0.003911735085 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.148190799895815 IErMin= 2 ErrMin= 2.07D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 9.21D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: -0.592D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.580D+00 0.158D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.97D-04 MaxDP=9.25D-03 DE=-3.91D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147046433537980 Delta-E= -0.001144366358 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147046433537980 IErMin= 3 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.248D+00-0.838D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.247D+00-0.834D+00 0.159D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=2.98D-03 DE=-1.14D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.146961063249705 Delta-E= -0.000085370288 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.146961063249705 IErMin= 4 ErrMin= 5.58D-05 ErrMax= 5.58D-05 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-01 0.261D+00-0.598D+00 0.141D+01 Coeff: -0.739D-01 0.261D+00-0.598D+00 0.141D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=6.85D-04 DE=-8.54D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.146956971523537 Delta-E= -0.000004091726 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.146956971523537 IErMin= 5 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 7.41D-08 BMatP= 4.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.520D-01 0.139D+00-0.656D+00 0.155D+01 Coeff: 0.143D-01-0.520D-01 0.139D+00-0.656D+00 0.155D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=3.86D-04 DE=-4.09D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.146956131021398 Delta-E= -0.000000840502 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.146956131021398 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 7.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.472D-02 0.461D-02 0.107D+00-0.685D+00 0.158D+01 Coeff: 0.143D-02-0.472D-02 0.461D-02 0.107D+00-0.685D+00 0.158D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.77D-06 MaxDP=1.99D-04 DE=-8.41D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.146955967006534 Delta-E= -0.000000164015 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.146955967006534 IErMin= 7 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.790D-02-0.168D-01 0.380D-01 0.215D-01-0.497D+00 Coeff-Com: 0.145D+01 Coeff: -0.228D-02 0.790D-02-0.168D-01 0.380D-01 0.215D-01-0.497D+00 Coeff: 0.145D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=7.16D-05 DE=-1.64D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.146955941907891 Delta-E= -0.000000025099 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.146955941907891 IErMin= 8 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.386D-02 0.869D-02-0.294D-01 0.698D-01-0.192D-01 Coeff-Com: -0.498D+00 0.147D+01 Coeff: 0.110D-02-0.386D-02 0.869D-02-0.294D-01 0.698D-01-0.192D-01 Coeff: -0.498D+00 0.147D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.70D-05 DE=-2.51D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.146955936645099 Delta-E= -0.000000005263 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.146955936645099 IErMin= 9 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.509D-03-0.126D-02 0.492D-02-0.173D-01 0.436D-01 Coeff-Com: 0.398D-02-0.553D+00 0.152D+01 Coeff: -0.137D-03 0.509D-03-0.126D-02 0.492D-02-0.173D-01 0.436D-01 Coeff: 0.398D-02-0.553D+00 0.152D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=1.75D-05 DE=-5.26D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.146955934872608 Delta-E= -0.000000001772 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.146955934872608 IErMin=10 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04-0.380D-05 0.177D-03-0.985D-03 0.363D-03-0.945D-03 Coeff-Com: 0.259D-01-0.275D-01-0.698D+00 0.170D+01 Coeff: -0.113D-04-0.380D-05 0.177D-03-0.985D-03 0.363D-03-0.945D-03 Coeff: 0.259D-01-0.275D-01-0.698D+00 0.170D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=7.86D-07 MaxDP=1.44D-05 DE=-1.77D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.146955934107609 Delta-E= -0.000000000765 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.146955934107609 IErMin=11 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-04 0.639D-04-0.923D-04 0.436D-03-0.143D-02-0.829D-04 Coeff-Com: 0.969D-02 0.205D-01-0.857D-01-0.431D+00 0.149D+01 Coeff: -0.190D-04 0.639D-04-0.923D-04 0.436D-03-0.143D-02-0.829D-04 Coeff: 0.969D-02 0.205D-01-0.857D-01-0.431D+00 0.149D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=7.75D-06 DE=-7.65D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.146955933919571 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.146955933919571 IErMin=12 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-04-0.586D-04 0.101D-03-0.197D-04-0.109D-03 0.221D-03 Coeff-Com: -0.296D-02 0.202D-01-0.108D-01-0.365D-01-0.292D+00 0.132D+01 Coeff: 0.178D-04-0.586D-04 0.101D-03-0.197D-04-0.109D-03 0.221D-03 Coeff: -0.296D-02 0.202D-01-0.108D-01-0.365D-01-0.292D+00 0.132D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.54D-06 DE=-1.88D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.146955933901154 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.146955933901154 IErMin=13 ErrMin= 4.33D-08 ErrMax= 4.33D-08 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-06 0.143D-05-0.474D-05-0.251D-04 0.421D-04-0.605D-05 Coeff-Com: -0.535D-03 0.945D-03 0.296D-02 0.104D-01-0.303D-01-0.247D+00 Coeff-Com: 0.126D+01 Coeff: -0.529D-06 0.143D-05-0.474D-05-0.251D-04 0.421D-04-0.605D-05 Coeff: -0.535D-03 0.945D-03 0.296D-02 0.104D-01-0.303D-01-0.247D+00 Coeff: 0.126D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=6.40D-07 DE=-1.84D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.146955933896265 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.146955933896265 IErMin=14 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 2.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-05 0.379D-05-0.840D-05 0.302D-04-0.522D-04 0.786D-04 Coeff-Com: -0.319D-03 0.478D-03-0.160D-03-0.138D-02 0.678D-02 0.271D-01 Coeff-Com: -0.343D+00 0.131D+01 Coeff: -0.106D-05 0.379D-05-0.840D-05 0.302D-04-0.522D-04 0.786D-04 Coeff: -0.319D-03 0.478D-03-0.160D-03-0.138D-02 0.678D-02 0.271D-01 Coeff: -0.343D+00 0.131D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=1.14D-07 DE=-4.89D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=7.31D-09 MaxDP=1.14D-07 DE=-4.89D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.146955933896 A.U. after 15 cycles Convg = 0.7308D-08 -V/T = 1.0010 KE=-1.431572122701D+02 PE=-1.084446514937D+03 EE= 5.845632234182D+02 Leave Link 502 at Thu May 7 15:36:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:36:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:36:29 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0083963213 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:36:29 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.680D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:36:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:36:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.877759487787 Leave Link 401 at Thu May 7 15:36:30 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:36:35 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000677 CU -0.000820 UV -0.000984 TOTAL -230.529785 ITN= 1 MaxIt= 64 E= -230.5273039201 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5307577433 DE=-3.45D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5316723700 DE=-9.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5319586685 DE=-2.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5320997021 DE=-1.41D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5321684703 DE=-6.88D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5322081618 DE=-3.97D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5322301079 DE=-2.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5322431321 DE=-1.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5322506746 DE=-7.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5322551746 DE=-4.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5322578279 DE=-2.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5322594119 DE=-1.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5322603521 DE=-9.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5322609127 DE=-5.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5322612458 DE=-3.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5322614438 DE=-1.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5322615611 DE=-1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5322616303 DE=-6.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5322616710 DE=-4.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5322616948 DE=-2.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5322617085 DE=-1.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5322617164 DE=-7.84D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6195030672 ( 3) 0.8533658 ( 29)-0.2592940 ( 26) 0.2455064 ( 14)-0.2061675 ( 55)-0.1421111 ( 12) 0.1218736 ( 66)-0.1121297 ( 110)-0.0790133 ( 7)-0.0771353 ( 60) 0.0699552 ( 57) 0.0561439 ( 13)-0.0532510 ( 119)-0.0515588 ( 50) 0.0464901 ( 74)-0.0452307 ( 40)-0.0419064 ( 124) 0.0416986 ( 75)-0.0411963 ( 108) 0.0388403 ( 67)-0.0370820 ( 157) 0.0336952 ( 146) 0.0318002 ( 158) 0.0305482 ( 44) 0.0282642 ( 34)-0.0276851 ( 103)-0.0253919 ( 11)-0.0249023 ( 22)-0.0240060 ( 1)-0.0239119 ( 54) 0.0238312 ( 88) 0.0238293 ( 122) 0.0209920 ( 98)-0.0208405 ( 8)-0.0198481 ( 27)-0.0197160 ( 135)-0.0190792 ( 149)-0.0187312 ( 114) 0.0185825 ( 85)-0.0178276 ( 117) 0.0169542 ( 97)-0.0161752 ( 30) 0.0161132 ( 83)-0.0155472 ( 10) 0.0143411 ( 5)-0.0141872 ( 101) 0.0140423 ( 6) 0.0136771 ( 133) 0.0136592 ( 100) 0.0135879 ( 171)-0.0130220 ( ( 2) EIGENVALUE -230.5322617208 ( 2) 0.7358118 ( 35) 0.3493546 ( 8)-0.2557701 ( 61) 0.2026387 ( 5) 0.1729426 ( 51)-0.1343916 ( 46) 0.1235499 ( 42)-0.1143368 ( 24)-0.1082066 ( 25)-0.1007347 ( 4)-0.0935307 ( 79)-0.0934893 ( 37)-0.0909877 ( 28) 0.0890260 ( 36) 0.0863541 ( 63)-0.0822869 ( 59)-0.0802018 ( 23)-0.0778893 ( 105)-0.0715138 ( 38)-0.0701467 ( 107) 0.0685958 ( 120)-0.0642838 ( 118) 0.0608783 ( 90)-0.0601513 ( 48)-0.0580917 ( 32)-0.0538558 ( 65)-0.0489135 ( 15) 0.0472459 ( 62)-0.0460128 ( 134) 0.0458334 ( 53) 0.0446720 ( 129)-0.0433549 ( 115) 0.0400950 ( 93)-0.0400448 ( 81)-0.0368647 ( 112)-0.0355406 ( 132) 0.0334930 ( 16)-0.0331674 ( 58) 0.0322914 ( 128) 0.0309199 ( 150)-0.0307636 ( 64) 0.0288389 ( 137) 0.0265733 ( 145) 0.0255479 ( 126)-0.0253840 ( 170)-0.0252793 ( 165) 0.0244909 ( 148)-0.0244391 ( 174) 0.0238894 ( 136)-0.0238285 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.157857D+01 2 0.228375D-01 0.186024D+01 3 0.223235D+00 -0.447808D-01 0.901648D+00 4 -0.145938D-01 0.217692D-03 -0.192172D-01 0.115018D+01 5 -0.204291D-01 -0.575320D-02 -0.500597D-02 0.160775D+00 0.373282D+00 6 -0.680229D-01 -0.124183D-01 -0.237511D-01 -0.628691D-02 -0.223218D-02 6 6 0.136086D+00 Density Matrix for State 1 1 2 3 4 5 1 0.173840D+01 2 -0.228375D-01 0.191906D+01 3 -0.223236D+00 0.447808D-01 0.263683D+00 4 0.145937D-01 -0.217615D-03 0.192173D-01 0.178547D+01 5 0.204291D-01 0.575321D-02 0.500594D-02 -0.160775D+00 0.212761D+00 6 0.680229D-01 0.124184D-01 0.237510D-01 0.628689D-02 0.223225D-02 6 6 0.806281D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.165848D+01 2 0.265024D-07 0.188965D+01 3 -0.384723D-07 0.100606D-07 0.582666D+00 4 -0.595552D-07 0.388240D-07 0.549305D-07 0.146783D+01 5 -0.338847D-07 0.880067D-08 -0.166672D-07 0.554069D-07 0.293022D+00 6 -0.189249D-07 0.877551D-08 -0.354084D-07 -0.822731D-08 0.360941D-07 6 6 0.108357D+00 MCSCF converged. Leave Link 510 at Thu May 7 15:39:55 2009, MaxMem= 157286400 cpu: 199.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:39:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:39:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0872413 Derivative Coupling -0.0001298861 0.0008467538 -0.0010114502 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007695270 0.0016381700 -0.0026932958 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014390269 0.0308641741 -0.0443126389 -0.0438428256 -0.0509501400 -0.0028562544 0.0419231982 0.0175446296 0.0535942109 0.0302135131 0.0214074798 0.0588340284 0.0027487334 0.0000419581 -0.0009356924 -0.0363560453 -0.0605229657 -0.0054998801 -0.0019249316 0.0009375378 -0.0012511102 0.0056305803 0.0383108863 -0.0536499237 -0.0061181255 0.0026299095 0.0012029298 0.0056472353 -0.0027483934 -0.0014209233 Unscaled Gradient Difference -0.0001619706 -0.0005310436 -0.0002749576 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034096247 -0.0011500222 -0.0003241229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0727622330 0.0240147561 0.0124370282 0.0185091558 -0.0309264735 -0.0124250227 0.0145849323 -0.0259734408 -0.0269982221 0.0080042416 0.0181063195 0.0053405879 0.0076241413 -0.0101297315 0.0011381007 0.0127298642 0.0210328483 0.0142121243 0.0084720740 -0.0039188679 -0.0084866204 0.0105079812 0.0037004371 0.0122525688 -0.0054661182 0.0028084291 0.0015798415 -0.0054516934 0.0029667894 0.0015486943 Gradient of iOther State 0.0021633541 0.0014617470 0.0011523941 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0266337533 -0.0172924882 -0.0108482455 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1981459571 -0.0165758752 -0.0027704805 -0.0593048432 0.0527806161 0.0687357994 -0.0570969749 0.0777396800 0.0111922132 -0.0197877250 -0.0524649347 0.0136705401 -0.0025210904 0.0107233187 -0.0016601880 -0.0127293128 -0.0046001182 -0.0402929122 -0.0011427166 0.0026625007 0.0107052943 -0.0378881703 -0.0445333808 -0.0440387866 0.0085134806 -0.0045160883 -0.0039807675 0.0082817947 -0.0053849771 -0.0018648608 Gradient of iVec State. 0.0020013835 0.0009307035 0.0008774365 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0232241285 -0.0184425104 -0.0111723684 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1253837241 0.0074388809 0.0096665476 -0.0407956874 0.0218541426 0.0563107767 -0.0425120426 0.0517662392 -0.0158060089 -0.0117834834 -0.0343586153 0.0190111280 0.0051030509 0.0005935872 -0.0005220872 0.0000005514 0.0164327301 -0.0260807879 0.0073293574 -0.0012563672 0.0022186739 -0.0273801891 -0.0408329437 -0.0317862178 0.0030473624 -0.0017076592 -0.0024009260 0.0028301013 -0.0024181877 -0.0003161666 The angle between DerCp and UGrDif has cos=-0.100 and it is: 1.671 rad or : 95.75 degrees. The length**2 of DerCp is:0.0267 and GrDif is:0.0110 But the length of DerCp is:0.1635 and GrDif is:0.1049 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1635) and UGrDif(L=0.1049) is 95.75 degs Angle of Force (L=0.1820) and UGrDif(L=0.1049) is 137.09 degs Angle of Force (L=0.1820) and DerCp (L=0.1635) is 94.02 degs Projected Gradient of iVec State. 0.0017706450 0.0003796695 0.0003580319 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0186840985 -0.0196673973 -0.0120269977 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0313821917 0.0435235638 0.0186189342 -0.0239034731 -0.0264249418 0.0397580422 -0.0168542696 0.0209609694 -0.0421178956 0.0034610341 -0.0074527882 0.0354270379 0.0154208358 -0.0125185854 0.0008007823 0.0106168607 0.0339001838 -0.0085627729 0.0179906836 -0.0061802916 -0.0089742955 -0.0128622591 -0.0298548515 -0.0245803226 -0.0050196038 0.0023541440 -0.0001606586 -0.0033185466 0.0009803253 0.0014601144 Projected Ivec Gradient: RMS= 0.01105 MAX= 0.04352 Leave Link 1003 at Thu May 7 15:40:58 2009, MaxMem= 157286400 cpu: 62.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.125383724 RMS 0.016609901 Leave Link 716 at Thu May 7 15:40:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:41:00 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.063756873 ECS= 1.909339061 EG= 0.227719565 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.200815499 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.4852373333 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 Leave Link 301 at Thu May 7 15:41:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:41:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:41:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:41:03 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.225351439018468 DIIS: error= 4.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.225351439018468 IErMin= 1 ErrMin= 4.33D-03 ErrMax= 4.33D-03 EMaxC= 1.00D-01 BMatC= 8.43D-04 BMatP= 8.43D-04 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.17D-03 MaxDP=1.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.221667914354910 Delta-E= -0.003683524664 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.221667914354910 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 8.43D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: -0.617D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.604D+00 0.160D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=9.30D-03 DE=-3.68D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.220545303996104 Delta-E= -0.001122610359 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.220545303996104 IErMin= 3 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: 0.283D+00-0.912D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.281D+00-0.908D+00 0.163D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=5.59D-04 MaxDP=2.93D-03 DE=-1.12D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.220469773975424 Delta-E= -0.000075530021 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.220469773975424 IErMin= 4 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D+00 0.484D+00-0.932D+00 0.160D+01 Coeff: -0.147D+00 0.484D+00-0.932D+00 0.160D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=8.90D-05 MaxDP=6.07D-04 DE=-7.55D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.220467500675454 Delta-E= -0.000002273300 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.220467500675454 IErMin= 5 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-01-0.130D+00 0.263D+00-0.697D+00 0.152D+01 Coeff: 0.392D-01-0.130D+00 0.263D+00-0.697D+00 0.152D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=2.52D-04 DE=-2.27D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.220467181019700 Delta-E= -0.000000319656 Rises=F Damp=F DIIS: error= 6.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.220467181019700 IErMin= 6 ErrMin= 6.81D-06 ErrMax= 6.81D-06 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.210D-01-0.456D-01 0.200D+00-0.855D+00 0.169D+01 Coeff: -0.620D-02 0.210D-01-0.456D-01 0.200D+00-0.855D+00 0.169D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.23D-04 DE=-3.20D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.220467122987287 Delta-E= -0.000000058032 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.220467122987287 IErMin= 7 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.823D-02-0.145D-01-0.675D-02 0.211D+00-0.734D+00 Coeff-Com: 0.154D+01 Coeff: -0.256D-02 0.823D-02-0.145D-01-0.675D-02 0.211D+00-0.734D+00 Coeff: 0.154D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=3.44D-05 DE=-5.80D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.220467115129623 Delta-E= -0.000000007858 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.220467115129623 IErMin= 8 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.834D-02 0.160D-01-0.260D-01-0.304D-02 0.192D+00 Coeff-Com: -0.984D+00 0.181D+01 Coeff: 0.253D-02-0.834D-02 0.160D-01-0.260D-01-0.304D-02 0.192D+00 Coeff: -0.984D+00 0.181D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=2.27D-05 DE=-7.86D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.220467112652059 Delta-E= -0.000000002478 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.220467112652059 IErMin= 9 ErrMin= 7.49D-07 ErrMax= 7.49D-07 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.364D-02-0.727D-02 0.185D-01-0.406D-01 0.160D-01 Coeff-Com: 0.463D+00-0.151D+01 0.206D+01 Coeff: -0.109D-02 0.364D-02-0.727D-02 0.185D-01-0.406D-01 0.160D-01 Coeff: 0.463D+00-0.151D+01 0.206D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.53D-05 DE=-2.48D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.220467111890471 Delta-E= -0.000000000762 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.220467111890471 IErMin=10 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.161D-02 0.325D-02-0.920D-02 0.252D-01-0.340D-01 Coeff-Com: -0.172D+00 0.748D+00-0.157D+01 0.201D+01 Coeff: 0.479D-03-0.161D-02 0.325D-02-0.920D-02 0.252D-01-0.340D-01 Coeff: -0.172D+00 0.748D+00-0.157D+01 0.201D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=7.99D-06 DE=-7.62D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.220467111747155 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.220467111747155 IErMin=11 ErrMin= 5.72D-08 ErrMax= 5.72D-08 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-04 0.205D-03-0.456D-03 0.199D-02-0.762D-02 0.148D-01 Coeff-Com: 0.253D-01-0.163D+00 0.422D+00-0.754D+00 0.146D+01 Coeff: -0.576D-04 0.205D-03-0.456D-03 0.199D-02-0.762D-02 0.148D-01 Coeff: 0.253D-01-0.163D+00 0.422D+00-0.754D+00 0.146D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.25D-06 DE=-1.43D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.220467111742678 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.220467111742678 IErMin=12 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 3.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-04-0.103D-03 0.216D-03-0.741D-03 0.236D-02-0.349D-02 Coeff-Com: -0.142D-01 0.652D-01-0.147D+00 0.246D+00-0.625D+00 0.148D+01 Coeff: 0.297D-04-0.103D-03 0.216D-03-0.741D-03 0.236D-02-0.349D-02 Coeff: -0.142D-01 0.652D-01-0.147D+00 0.246D+00-0.625D+00 0.148D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=2.13D-07 DE=-4.48D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.220467111742536 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.13D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.220467111742536 IErMin=13 ErrMin= 4.13D-09 ErrMax= 4.13D-09 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 2.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.456D-04-0.966D-04 0.333D-03-0.109D-02 0.166D-02 Coeff-Com: 0.557D-02-0.269D-01 0.614D-01-0.102D+00 0.259D+00-0.726D+00 Coeff-Com: 0.153D+01 Coeff: -0.132D-04 0.456D-04-0.966D-04 0.333D-03-0.109D-02 0.166D-02 Coeff: 0.557D-02-0.269D-01 0.614D-01-0.102D+00 0.259D+00-0.726D+00 Coeff: 0.153D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=2.91D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.25D-09 MaxDP=2.91D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.220467111743 A.U. after 14 cycles Convg = 0.6255D-08 -V/T = 1.0045 KE=-4.912028848798D+01 PE=-1.635179870592D+02 EE= 9.637350532564D+01 Leave Link 502 at Thu May 7 15:41:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:41:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.220467111743 ONIOM: gridpoint 2 method: high system: model energy: -230.532261720770 ONIOM: gridpoint 3 method: low system: real energy: 0.146955933896 ONIOM: extrapolated energy = -230.605772898617 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1639) and UGrDif(L=0.1042) is 95.86 degs Angle of Force (L=0.1758) and UGrDif(L=0.1042) is 137.61 degs Angle of Force (L=0.1758) and DerCp (L=0.1639) is 94.15 degs Conical Intersection: SCoef= 1.67519988 EDif= -0.08724135 (' Scaled Projected Gradient of iVec State. ') 0.0010881285 -0.0003610639 -0.0000688189 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0094476566 -0.0156138811 -0.0090915135 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0924479801 0.0772104570 0.0357538434 0.0067316368 -0.0774636495 0.0192316380 0.0071941713 -0.0219758671 -0.0867911369 0.0166502415 0.0224385926 0.0441808319 0.0280148882 -0.0292559575 0.0026823826 0.0316939022 0.0687251534 0.0149264581 0.0319913681 -0.0126565467 -0.0229952123 0.0049083506 -0.0239242228 -0.0042974585 -0.0140439276 0.0069913533 0.0024482681 -0.0123331230 0.0058856323 0.0040207181 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:41:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088128 0.000361064 0.000068819 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.009447657 0.015613881 0.009091514 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.092447980 -0.077210457 -0.035753843 32 6 -0.006731637 0.077463649 -0.019231638 33 6 -0.007194171 0.021975867 0.086791137 34 6 -0.016650242 -0.022438593 -0.044180832 35 1 -0.028014888 0.029255958 -0.002682383 36 6 -0.031693902 -0.068725153 -0.014926458 37 1 -0.031991368 0.012656547 0.022995212 38 6 -0.004908351 0.023924223 0.004297459 39 1 0.014043928 -0.006991353 -0.002448268 40 1 0.012333123 -0.005885632 -0.004020718 ------------------------------------------------------------------- Cartesian Forces: Max 0.092447980 RMS 0.019104984 Leave Link 716 at Thu May 7 15:41:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059641926 RMS 0.011413225 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00524 0.00525 0.00541 0.00567 0.00695 Eigenvalues --- 0.00890 0.01079 0.01289 0.01442 0.01471 Eigenvalues --- 0.01791 0.01856 0.02036 0.02056 0.02105 Eigenvalues --- 0.02264 0.02770 0.03046 0.03499 0.03609 Eigenvalues --- 0.03705 0.03716 0.03849 0.04178 0.04421 Eigenvalues --- 0.04818 0.04863 0.04907 0.04954 0.04979 Eigenvalues --- 0.04989 0.05026 0.05315 0.05852 0.05947 Eigenvalues --- 0.06581 0.07017 0.07248 0.07567 0.08197 Eigenvalues --- 0.08206 0.08302 0.08313 0.08423 0.08426 Eigenvalues --- 0.08653 0.08703 0.08975 0.09589 0.09803 Eigenvalues --- 0.11310 0.12077 0.12107 0.12157 0.12218 Eigenvalues --- 0.12246 0.12344 0.12685 0.13830 0.14450 Eigenvalues --- 0.14750 0.15697 0.15984 0.15992 0.19464 Eigenvalues --- 0.19604 0.20775 0.21841 0.21903 0.21926 Eigenvalues --- 0.21942 0.23500 0.24004 0.27407 0.29730 Eigenvalues --- 0.29901 0.30045 0.30360 0.30423 0.30576 Eigenvalues --- 0.30639 0.30665 0.30764 0.31090 0.31091 Eigenvalues --- 0.31094 0.31095 0.31163 0.31164 0.31311 Eigenvalues --- 0.31313 0.31323 0.31324 0.31343 0.31345 Eigenvalues --- 0.31374 0.31375 0.31383 0.31385 0.31400 Eigenvalues --- 0.31401 0.31416 0.31417 0.34987 0.36472 Eigenvalues --- 0.36483 0.36486 0.36491 0.37600 0.40352 Eigenvalues --- 0.41823 0.43523 0.45557 15.247751000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 42.05 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.03210306 RMS(Int)= 0.00083016 Iteration 2 RMS(Cart)= 0.00126146 RMS(Int)= 0.00039907 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00039907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 0.00001 0.00000 0.00000 0.00000 2.12404 R2 2.12542 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87893 -0.00023 0.00000 0.00032 0.00033 2.87927 R4 2.79125 -0.00061 0.00000 0.00224 0.00239 2.79364 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86842 0.00058 0.00000 -0.00044 -0.00050 2.86792 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86216 0.00054 0.00000 -0.00101 -0.00115 2.86101 R11 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R13 2.86419 0.00066 0.00000 -0.00051 -0.00058 2.86360 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R15 2.12001 -0.00001 0.00000 0.00000 0.00000 2.12001 R16 2.86770 0.00072 0.00000 -0.00124 -0.00140 2.86630 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12005 0.00001 0.00000 0.00000 0.00000 2.12005 R19 2.86391 0.00052 0.00000 -0.00061 -0.00066 2.86325 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.86192 0.00041 0.00000 -0.00107 -0.00120 2.86072 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86812 0.00044 0.00000 -0.00053 -0.00057 2.86755 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87484 -0.00047 0.00000 0.00019 0.00024 2.87507 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12400 -0.00001 0.00000 0.00000 0.00000 2.12400 R31 2.72566 0.01939 0.00000 0.01320 0.01335 2.73901 R32 3.03683 -0.01223 0.00000 0.01297 0.01257 3.04939 R33 3.00484 -0.00954 0.00000 0.02043 0.01995 3.02479 R34 2.86606 0.04312 0.00000 0.05790 0.05787 2.92393 R35 2.03076 -0.00484 0.00000 -0.00082 -0.00082 2.02994 R36 2.81175 0.05815 0.00000 0.05872 0.05883 2.87058 R37 2.03136 -0.00437 0.00000 -0.00072 -0.00072 2.03064 R38 2.76186 -0.03449 0.00000 0.02851 0.02907 2.79093 R39 2.02820 0.00044 0.00000 -0.00163 -0.00163 2.02658 R40 2.75029 -0.04712 0.00000 0.02537 0.02602 2.77632 R41 2.02955 0.00051 0.00000 -0.00114 -0.00114 2.02841 A1 1.86499 0.00008 0.00000 -0.00044 -0.00041 1.86458 A2 1.89680 -0.00029 0.00000 -0.00105 -0.00118 1.89563 A3 1.92161 0.00006 0.00000 -0.00022 -0.00026 1.92135 A4 1.88520 -0.00008 0.00000 -0.00182 -0.00186 1.88334 A5 1.90471 -0.00044 0.00000 -0.00267 -0.00281 1.90189 A6 1.98638 0.00063 0.00000 0.00582 0.00611 1.99248 A7 1.90546 -0.00044 0.00000 0.00076 0.00074 1.90620 A8 1.87387 -0.00068 0.00000 -0.00174 -0.00169 1.87218 A9 1.99595 0.00181 0.00000 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0.00938 0.00948 3.13688 D80 -1.12996 0.00053 0.00000 0.00793 0.00796 -1.12200 D81 0.85190 0.00093 0.00000 0.00970 0.00983 0.86173 D82 0.96656 -0.00006 0.00000 0.00704 0.00707 0.97363 D83 2.99238 0.00002 0.00000 0.00559 0.00555 2.99793 D84 -1.30894 0.00042 0.00000 0.00736 0.00742 -1.30152 D85 -1.05092 0.00003 0.00000 0.00745 0.00748 -1.04344 D86 0.97490 0.00011 0.00000 0.00599 0.00596 0.98086 D87 2.95676 0.00052 0.00000 0.00777 0.00783 2.96459 D88 1.82460 0.03099 0.00000 0.04691 0.04758 1.87217 D89 -2.60981 -0.03065 0.00000 -0.04517 -0.04570 -2.65551 D90 -0.23991 0.03108 0.00000 0.04556 0.04613 -0.19379 D91 1.60886 -0.03055 0.00000 -0.04652 -0.04715 1.56171 D92 -2.48816 0.03088 0.00000 0.04779 0.04847 -2.43970 D93 -0.63938 -0.03075 0.00000 -0.04429 -0.04481 -0.68420 D94 -3.13407 0.01743 0.00000 0.04906 0.04896 -3.08511 D95 -0.43503 0.00790 0.00000 0.01301 0.01364 -0.42139 D96 1.09259 0.03511 0.00000 0.10997 0.10832 1.20091 D97 -2.49156 0.02558 0.00000 0.07392 0.07301 -2.41855 D98 -3.06863 -0.01951 0.00000 -0.04538 -0.04550 -3.11414 D99 0.51680 -0.01073 0.00000 -0.01826 -0.01894 0.49786 D100 -1.06286 -0.03447 0.00000 -0.10420 -0.10263 -1.16549 D101 2.52257 -0.02569 0.00000 -0.07708 -0.07606 2.44651 D102 -0.61491 -0.03389 0.00000 -0.06944 -0.06875 -0.68366 D103 2.49278 -0.02866 0.00000 -0.06912 -0.06856 2.42422 D104 2.98274 -0.02331 0.00000 -0.03139 -0.03133 2.95142 D105 -0.19275 -0.01808 0.00000 -0.03108 -0.03114 -0.22389 D106 0.55525 0.03090 0.00000 0.05431 0.05365 0.60890 D107 -2.53503 0.02620 0.00000 0.05568 0.05501 -2.48002 D108 -3.05095 0.02244 0.00000 0.02789 0.02791 -3.02304 D109 0.14196 0.01775 0.00000 0.02926 0.02927 0.17123 D110 3.07206 -0.00014 0.00000 0.00976 0.00978 3.08184 D111 -0.07381 -0.00864 0.00000 -0.00244 -0.00220 -0.07602 D112 -0.03560 -0.00531 0.00000 0.00953 0.00968 -0.02592 D113 3.10171 -0.01381 0.00000 -0.00267 -0.00230 3.09941 D114 -3.03680 0.00051 0.00000 -0.00275 -0.00299 -3.03979 D115 0.10907 0.00899 0.00000 0.00942 0.00896 0.11802 D116 0.05325 0.00516 0.00000 -0.00409 -0.00431 0.04893 D117 -3.08407 0.01364 0.00000 0.00809 0.00763 -3.07644 Item Value Threshold Converged? Maximum Force 0.059642 0.000450 NO RMS Force 0.011413 0.000300 NO Maximum Displacement 0.220509 0.001800 NO RMS Displacement 0.032572 0.001200 NO Predicted change in Energy=-3.844866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:41:04 2009, MaxMem= 157286400 cpu: 0.3 (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 2.443183 4.509684 1.390628 2 1 0 2.057816 3.686530 2.051894 3 1 0 1.553850 4.937140 0.850845 4 6 0 3.374979 3.901361 0.349864 5 1 0 3.644166 4.684399 -0.407564 6 1 0 2.796684 3.105283 -0.190380 7 6 0 4.635842 3.279612 0.921592 8 1 0 4.474535 3.024871 2.002723 9 1 0 4.849329 2.319008 0.383356 10 6 0 5.835999 4.192229 0.784146 11 1 0 5.574461 5.200428 1.208438 12 1 0 6.065964 4.345644 -0.303055 13 6 0 7.064951 3.648591 1.484452 14 1 0 7.635281 2.988085 0.780089 15 1 0 6.764219 3.012471 2.358228 16 6 0 7.965990 4.769665 1.966056 17 1 0 9.008782 4.379803 2.101110 18 1 0 8.015048 5.569672 1.181070 19 6 0 7.468427 5.349468 3.274488 20 1 0 6.351039 5.236533 3.334279 21 1 0 7.901668 4.766226 4.129181 22 6 0 7.817103 6.813981 3.433553 23 1 0 8.931054 6.916103 3.515305 24 1 0 7.498647 7.379561 2.517886 25 6 0 7.165418 7.425330 4.660008 26 1 0 6.940991 6.623919 5.412766 27 1 0 7.892389 8.134212 5.138516 28 6 0 5.899111 8.220028 4.377792 29 1 0 5.503751 8.618840 5.352270 30 1 0 6.162895 9.109529 3.743351 31 6 0 5.237521 7.218869 3.564891 32 6 0 4.024639 6.570365 4.408862 33 6 0 4.230203 7.868692 2.504174 34 6 0 3.295080 5.428058 3.662575 35 1 0 4.068591 6.603070 5.481661 36 6 0 3.478781 6.863578 1.648249 37 1 0 4.448843 8.858808 2.148411 38 6 0 3.063415 5.571612 2.211042 39 1 0 2.994010 4.540469 4.183753 40 1 0 3.294411 7.081629 0.613540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123995 0.000000 3 H 1.124721 1.805692 0.000000 4 C 1.523643 2.162863 2.154142 0.000000 5 H 2.169419 3.092116 2.452935 1.122189 0.000000 6 H 2.144036 2.431372 2.446321 1.122510 1.805270 7 C 2.557503 2.844184 3.500154 1.517637 2.173363 8 H 2.589541 2.506141 3.676139 2.170069 3.041879 9 H 3.406347 3.527986 4.234778 2.163024 2.770027 10 C 3.461185 4.017162 4.346970 2.515915 2.542939 11 H 3.211732 3.920472 4.045060 2.694892 2.569784 12 H 4.002500 4.695260 4.694734 2.804477 2.447608 13 C 4.702236 5.039329 5.695090 3.868731 4.044057 14 H 5.444805 5.763110 6.386519 4.378281 4.496333 15 H 4.674317 4.764286 5.755388 4.038638 4.492180 16 C 5.558786 6.007252 6.510552 4.944028 4.931482 17 H 6.605206 6.985627 7.579565 5.919080 5.930037 18 H 5.675664 6.308183 6.500479 5.000441 4.734140 19 C 5.432057 5.790925 6.405176 5.235146 5.350215 20 H 4.424638 4.741179 5.410185 4.421125 4.651172 21 H 6.112327 6.295353 7.146432 5.960045 6.222144 22 C 6.193733 6.697710 7.030025 6.142064 6.058276 23 H 7.238616 7.733894 8.089424 7.069558 6.951301 24 H 5.921539 6.592289 6.639658 5.814020 5.538880 25 C 6.441222 6.846056 7.224300 6.735215 6.752200 26 H 6.393579 6.615823 7.257936 6.764742 6.964699 27 H 7.541731 7.959356 8.293519 7.826570 7.791509 28 C 5.885000 6.381061 6.488297 6.422329 6.362789 29 H 6.476638 6.862553 7.029898 7.197940 7.218973 30 H 6.366328 7.008682 6.857020 6.812726 6.569313 31 C 4.458187 4.987696 5.112902 4.981096 4.974206 32 C 3.982103 4.211911 4.629439 4.901133 5.186482 33 C 3.964387 4.734375 4.300042 4.594799 4.354467 34 C 2.594395 2.675451 3.343458 3.648457 4.152219 35 H 4.874502 4.930793 5.526636 5.840861 6.208414 36 C 2.584501 3.503670 2.837671 3.235939 3.000424 37 H 4.848896 5.699017 5.044220 5.381843 4.960465 38 C 1.478329 2.142450 2.128727 2.520078 2.825158 39 H 2.847088 2.480019 3.652353 3.905419 4.639355 40 H 2.818396 3.889052 2.772130 3.192197 2.629010 6 7 8 9 10 6 H 0.000000 7 C 2.156241 0.000000 8 H 2.762490 1.122388 0.000000 9 H 2.271729 1.121622 1.805841 0.000000 10 C 3.371734 1.513981 2.168234 2.154787 0.000000 11 H 3.749983 2.157040 2.563938 3.083693 1.124674 12 H 3.498483 2.163662 3.097369 2.461425 1.121796 13 C 4.617180 2.520620 2.714385 2.808769 1.515352 14 H 4.936352 3.016894 3.389175 2.892506 2.165039 15 H 4.716497 2.581719 2.317151 2.836866 2.175122 16 C 5.843125 3.794871 3.903320 4.268985 2.503439 17 H 6.742810 4.660932 4.733383 4.949606 3.440368 18 H 5.931729 4.090322 4.436931 4.607053 2.608285 19 C 6.234329 4.224211 3.998066 4.939839 3.194656 20 H 5.440485 3.548590 3.191513 4.413052 2.803393 21 H 6.890442 4.812926 4.393106 5.416350 3.973124 22 C 7.217474 5.377930 5.251418 6.190005 4.221103 23 H 8.116954 6.196794 6.106566 6.899483 4.945511 24 H 6.907432 5.249132 5.326723 6.097893 3.991158 25 C 7.827829 6.128742 5.802246 7.051847 5.219444 26 H 7.807133 6.055472 5.537594 6.942786 5.343992 27 H 8.924879 7.207959 6.900745 8.104835 6.223223 28 C 7.526876 6.160265 5.887276 7.202749 5.398281 29 H 8.273360 6.992247 6.600852 8.050234 6.369697 30 H 7.928214 6.654483 6.550069 7.689356 5.748356 31 C 6.081228 4.781923 4.540059 5.855041 4.153465 32 C 5.887928 4.833598 4.308415 5.912601 4.698418 33 C 5.657355 4.871218 4.875834 5.973289 4.365027 34 C 4.526472 3.731816 3.149847 4.778615 4.033472 35 H 6.784122 5.671099 5.007126 6.704883 5.567992 36 C 4.239174 3.835574 3.981564 4.912380 3.665960 37 H 6.426712 5.715548 5.835813 6.785632 5.055926 38 C 3.452645 3.064061 2.918998 4.136347 3.409686 39 H 4.607791 3.863556 3.040705 4.777041 4.444716 40 H 4.087218 4.043472 4.447450 5.015309 3.851937 11 12 13 14 15 11 H 0.000000 12 H 1.804672 0.000000 13 C 2.169319 2.163109 0.000000 14 H 3.053674 2.340710 1.121460 0.000000 15 H 2.743119 3.057342 1.121861 1.802739 0.000000 16 C 2.545379 2.989775 1.516780 2.165621 2.164668 17 H 3.642094 3.800178 2.166430 2.359763 2.640790 18 H 2.468513 2.738576 2.164550 2.640000 3.080512 19 C 2.806757 3.971571 2.502000 3.438895 2.607105 20 H 2.263532 3.755682 2.540293 3.637126 2.463706 21 H 3.759676 4.815746 2.990617 3.801206 2.739657 22 C 3.547412 4.808473 3.792680 4.659551 4.088566 23 H 4.419490 5.421796 4.275902 4.958806 4.612195 24 H 3.188380 4.383485 3.895666 4.724793 4.431293 25 C 4.403938 5.943505 4.935383 5.913010 4.993243 26 H 4.644363 6.215048 4.929462 5.929843 4.733288 27 H 5.424517 6.877483 5.844453 6.748675 5.935908 28 C 4.389554 6.078570 5.534314 6.582628 5.652053 29 H 5.372326 7.110485 6.488508 7.560005 6.479541 30 H 4.696074 6.251192 5.978141 6.958515 6.281264 31 C 3.120978 4.889043 4.518253 5.603920 4.634720 32 C 3.810695 5.596299 5.131514 6.247997 4.936498 33 C 3.256623 4.864404 5.185064 6.195754 5.479546 34 C 3.357110 4.957382 4.703472 5.753221 4.423947 35 H 4.742941 6.522914 5.803860 6.920562 5.469428 36 C 2.711342 4.103790 4.819086 5.748882 5.111673 37 H 3.941359 5.384554 5.867813 6.818438 6.291633 38 C 2.729166 4.103533 4.498693 5.442813 4.501868 39 H 3.993342 5.441168 4.965303 5.961227 4.458900 40 H 3.015203 4.000909 5.173124 5.968920 5.625083 16 17 18 19 20 16 C 0.000000 17 H 1.121449 0.000000 18 H 1.121883 1.802712 0.000000 19 C 1.515168 2.165586 2.174783 0.000000 20 H 2.167503 3.052588 2.741572 1.124672 0.000000 21 H 2.164084 2.342669 3.057734 1.121770 1.804857 22 C 2.520902 3.020055 2.580924 1.513828 2.155816 23 H 2.817573 2.904963 2.846154 2.156760 3.083862 24 H 2.708225 3.384193 2.308559 2.166711 2.564385 25 C 3.866633 4.384197 4.033404 2.514096 2.685443 26 H 4.045825 4.503209 4.491357 2.544533 2.567683 27 H 4.624943 4.956587 4.717339 3.377742 3.745340 28 C 4.689719 5.440650 4.660537 3.452557 3.192867 29 H 5.687286 6.389423 5.744820 4.343492 4.028671 30 H 5.024376 5.759023 4.746192 4.007781 3.899081 31 C 3.999927 4.942202 4.014612 2.925053 2.285336 32 C 4.974342 5.913203 5.229091 3.825843 2.888940 33 C 4.883610 5.930399 4.621813 4.174442 3.480701 34 C 5.012890 6.015265 5.334419 4.192090 3.079504 35 H 5.559728 6.385650 5.927691 4.242878 3.418807 36 C 4.961907 6.079074 4.740271 4.566668 3.706728 37 H 5.396728 6.391930 4.946917 4.764599 4.259754 38 C 4.973770 6.064643 5.057620 4.537003 3.490331 39 H 5.448972 6.367158 5.940218 4.636987 3.532103 40 H 5.384992 6.493595 4.989241 5.244372 4.488850 21 22 23 24 25 21 H 0.000000 22 C 2.164336 0.000000 23 H 2.461392 1.121606 0.000000 24 H 3.096484 1.122381 1.805942 0.000000 25 C 2.809746 1.517442 2.164977 2.168369 0.000000 26 H 2.453878 2.172782 2.765155 3.043404 1.122172 27 H 3.515988 2.157679 2.279787 2.755401 1.122484 28 C 4.000099 2.558759 3.411273 2.593097 1.521423 29 H 4.699850 3.505794 4.245016 3.680918 2.159823 30 H 4.694302 2.846387 3.539184 2.505751 2.163756 31 C 3.664909 2.614464 3.706252 2.496944 2.226812 32 C 4.285381 3.923437 4.999089 4.037243 3.264741 33 C 5.074012 3.852533 4.901817 3.304870 3.668743 34 C 4.677221 4.735179 5.830966 4.773747 4.468051 35 H 4.460457 4.276747 5.254340 4.599151 3.307803 36 C 5.487790 4.691567 5.763327 4.145097 4.793490 37 H 5.709174 4.144644 5.072742 3.409690 3.967714 38 C 5.266554 5.063157 6.159379 4.799388 5.124464 39 H 4.913151 5.384596 6.429537 5.579186 5.094103 40 H 6.240804 5.336558 6.341875 4.625030 5.610413 26 27 28 29 30 26 H 0.000000 27 H 1.805922 0.000000 28 C 2.168928 2.135234 0.000000 29 H 2.459477 2.446660 1.124708 0.000000 30 H 3.093644 2.426701 1.123971 1.806618 0.000000 31 C 2.582715 3.219079 1.449423 2.285940 2.112524 32 C 3.084769 4.235269 2.497198 2.697043 3.385617 33 C 4.166262 4.519055 2.533600 3.208784 2.609700 34 C 4.217335 5.535062 3.884276 4.232539 4.667346 35 H 2.873301 4.133228 2.680276 2.477853 3.700023 36 C 5.120148 5.768571 3.892089 4.571785 4.078997 37 H 4.675632 4.617767 2.735224 3.381586 2.354711 38 C 5.137507 6.201291 4.444106 5.010803 4.946878 39 H 4.629243 6.149851 4.692165 4.929233 5.577822 40 H 6.044801 6.536416 4.716991 5.449749 4.704922 31 32 33 34 35 31 C 0.000000 32 C 1.613670 0.000000 33 C 1.600650 2.314249 0.000000 34 C 2.643790 1.547277 2.858854 0.000000 35 H 2.328007 1.074196 3.239344 2.299575 0.000000 36 C 2.625436 2.829297 1.519045 2.480317 3.887260 37 H 2.306041 3.244467 1.074570 3.923507 4.042710 38 C 3.045177 2.598436 2.593048 1.476897 3.573686 39 H 3.548262 2.287651 3.927624 1.072419 2.663383 40 H 3.536239 3.898602 2.251594 3.468561 4.952472 36 37 38 39 40 36 C 0.000000 37 H 2.274231 0.000000 38 C 1.469163 3.567772 0.000000 39 H 3.472840 4.990712 2.227029 0.000000 40 H 1.073388 2.616660 2.210323 4.392512 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6550620 0.4685909 0.3145158 Leave Link 202 at Thu May 7 15:41:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:41:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 546.971092155 ECS= 6.127884391 EG= 0.737720076 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 553.836696621 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 641.2765481300 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 Leave Link 301 at Thu May 7 15:41:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:41:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:41:08 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 15:41:08 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.189546833287409 DIIS: error= 4.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.189546833287409 IErMin= 1 ErrMin= 4.51D-03 ErrMax= 4.51D-03 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.13D-04 MaxDP=1.07D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.185004628994875 Delta-E= -0.004542204293 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.185004628994875 IErMin= 2 ErrMin= 2.14D-03 ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02 Coeff-Com: -0.574D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.561D+00 0.156D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=9.09D-03 DE=-4.54D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.183700076132936 Delta-E= -0.001304552862 Rises=F Damp=F DIIS: error= 4.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.183700076132936 IErMin= 3 ErrMin= 4.64D-04 ErrMax= 4.64D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 Coeff-Com: 0.260D+00-0.886D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.882D+00 0.162D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=3.07D-03 DE=-1.30D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.183591780061306 Delta-E= -0.000108296072 Rises=F Damp=F DIIS: error= 7.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.183591780061306 IErMin= 4 ErrMin= 7.34D-05 ErrMax= 7.34D-05 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-01 0.294D+00-0.647D+00 0.144D+01 Coeff: -0.824D-01 0.294D+00-0.647D+00 0.144D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=9.44D-04 DE=-1.08D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.183586187005176 Delta-E= -0.000005593056 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.183586187005176 IErMin= 5 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 9.89D-08 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.529D-01 0.135D+00-0.628D+00 0.153D+01 Coeff: 0.144D-01-0.529D-01 0.135D+00-0.628D+00 0.153D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=5.05D-04 DE=-5.59D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.183585012460071 Delta-E= -0.000001174545 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.183585012460071 IErMin= 6 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 9.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.123D-01-0.321D-01 0.221D+00-0.927D+00 0.173D+01 Coeff: -0.340D-02 0.123D-01-0.321D-01 0.221D+00-0.927D+00 0.173D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.58D-04 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.183584722920728 Delta-E= -0.000000289539 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.183584722920728 IErMin= 7 ErrMin= 5.79D-06 ErrMax= 5.79D-06 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.469D-02-0.953D-02 0.827D-02 0.107D+00-0.632D+00 Coeff-Com: 0.152D+01 Coeff: -0.137D-02 0.469D-02-0.953D-02 0.827D-02 0.107D+00-0.632D+00 Coeff: 0.152D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=1.01D-04 DE=-2.90D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.183584663539136 Delta-E= -0.000000059382 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.183584663539136 IErMin= 8 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-03-0.273D-02 0.613D-02-0.198D-01 0.468D-01 0.319D-01 Coeff-Com: -0.576D+00 0.151D+01 Coeff: 0.766D-03-0.273D-02 0.613D-02-0.198D-01 0.468D-01 0.319D-01 Coeff: -0.576D+00 0.151D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=5.38D-05 DE=-5.94D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.183584645727251 Delta-E= -0.000000017812 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.183584645727251 IErMin= 9 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.386D-03 0.655D-03-0.509D-03-0.849D-02 0.511D-01 Coeff-Com: -0.916D-01-0.584D+00 0.163D+01 Coeff: 0.123D-03-0.386D-03 0.655D-03-0.509D-03-0.849D-02 0.511D-01 Coeff: -0.916D-01-0.584D+00 0.163D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=4.42D-05 DE=-1.78D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.183584637280887 Delta-E= -0.000000008446 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.183584637280887 IErMin=10 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.132D-03 0.529D-03-0.195D-02 0.712D-03 0.112D-01 Coeff-Com: 0.158D-01-0.114D+00-0.485D+00 0.157D+01 Coeff: 0.211D-04-0.132D-03 0.529D-03-0.195D-02 0.712D-03 0.112D-01 Coeff: 0.158D-01-0.114D+00-0.485D+00 0.157D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.10D-05 DE=-8.45D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.183584634339695 Delta-E= -0.000000002941 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.183584634339695 IErMin=11 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-05-0.215D-04 0.127D-03-0.778D-03 0.106D-02-0.376D-03 Coeff-Com: 0.134D-01-0.802D-02-0.776D-01-0.247D+00 0.132D+01 Coeff: 0.298D-05-0.215D-04 0.127D-03-0.778D-03 0.106D-02-0.376D-03 Coeff: 0.134D-01-0.802D-02-0.776D-01-0.247D+00 0.132D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=1.29D-05 DE=-2.94D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.183584633795249 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.183584633795249 IErMin=12 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 7.15D-12 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-04-0.103D-03 0.212D-03-0.707D-03 0.226D-02-0.549D-02 Coeff-Com: 0.966D-02 0.519D-02 0.658D-02-0.844D-01-0.234D+00 0.130D+01 Coeff: 0.302D-04-0.103D-03 0.212D-03-0.707D-03 0.226D-02-0.549D-02 Coeff: 0.966D-02 0.519D-02 0.658D-02-0.844D-01-0.234D+00 0.130D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=4.58D-06 DE=-5.44D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.183584633722262 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.183584633722262 IErMin=13 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 7.98D-13 BMatP= 7.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-05-0.115D-04 0.154D-04 0.135D-04-0.106D-03-0.186D-03 Coeff-Com: 0.430D-04 0.272D-02 0.115D-02 0.494D-02-0.116D-01-0.276D+00 Coeff-Com: 0.128D+01 Coeff: 0.362D-05-0.115D-04 0.154D-04 0.135D-04-0.106D-03-0.186D-03 Coeff: 0.430D-04 0.272D-02 0.115D-02 0.494D-02-0.116D-01-0.276D+00 Coeff: 0.128D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.28D-08 MaxDP=1.04D-06 DE=-7.30D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.183584633716805 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.183584633716805 IErMin=14 ErrMin= 3.78D-08 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 7.48D-14 BMatP= 7.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05-0.399D-05 0.106D-04-0.433D-04 0.155D-03-0.209D-03 Coeff-Com: -0.184D-03 0.521D-03 0.294D-04-0.177D-02 0.546D-02 0.325D-01 Coeff-Com: -0.382D+00 0.135D+01 Coeff: 0.108D-05-0.399D-05 0.106D-04-0.433D-04 0.155D-03-0.209D-03 Coeff: -0.184D-03 0.521D-03 0.294D-04-0.177D-02 0.546D-02 0.325D-01 Coeff: -0.382D+00 0.135D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.28D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.183584633715441 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.183584633715441 IErMin=15 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 8.30D-15 BMatP= 7.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-06-0.102D-06-0.154D-05 0.504D-05 0.523D-05-0.745D-04 Coeff-Com: 0.194D-03-0.205D-03 0.253D-04 0.414D-03-0.203D-02-0.117D-01 Coeff-Com: 0.120D+00-0.644D+00 0.154D+01 Coeff: 0.133D-06-0.102D-06-0.154D-05 0.504D-05 0.523D-05-0.745D-04 Coeff: 0.194D-03-0.205D-03 0.253D-04 0.414D-03-0.203D-02-0.117D-01 Coeff: 0.120D+00-0.644D+00 0.154D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.74D-09 MaxDP=9.92D-08 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.74D-09 MaxDP=9.92D-08 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.183584633715 A.U. after 16 cycles Convg = 0.6739D-08 -V/T = 1.0013 KE=-1.430629329440D+02 PE=-1.080809682567D+03 EE= 5.827796520144D+02 Leave Link 502 at Thu May 7 15:41:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:41:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:41:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8621686331 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:41:09 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.963D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:41:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:41:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.838561538462 Leave Link 401 at Thu May 7 15:41:10 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:41:13 2009, MaxMem= 157286400 cpu: 2.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000728 CU -0.000987 UV -0.001079 TOTAL -230.514238 ITN= 1 MaxIt= 64 E= -230.5114432477 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5152866688 DE=-3.84D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5162977688 DE=-1.01D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5165896366 DE=-2.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5167503859 DE=-1.61D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5169691485 DE=-2.19D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5170441340 DE=-7.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5170851628 DE=-4.10D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5171079921 DE=-2.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5171213237 DE=-1.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5171291431 DE=-7.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5171337631 DE=-4.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5171365035 DE=-2.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5171381300 DE=-1.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5171390973 DE=-9.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5171396723 DE=-5.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5171400143 DE=-3.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5171402174 DE=-2.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5171403381 DE=-1.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5171404096 DE=-7.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5171404519 DE=-4.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5171404768 DE=-2.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5171404915 DE=-1.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5171405000 DE=-8.56D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5848055686 ( 3) 0.8287591 ( 29)-0.2650076 ( 26) 0.2600557 ( 14)-0.2190795 ( 12) 0.1541234 ( 55)-0.1480367 ( 7)-0.1110092 ( 66)-0.1085193 ( 110)-0.0856772 ( 60) 0.0770965 ( 57) 0.0623723 ( 13)-0.0592180 ( 119)-0.0555206 ( 50) 0.0473276 ( 124) 0.0459056 ( 75)-0.0455525 ( 74)-0.0450138 ( 40)-0.0424534 ( 108) 0.0403167 ( 44) 0.0400242 ( 34)-0.0391005 ( 157) 0.0379109 ( 146) 0.0359269 ( 67)-0.0342782 ( 158) 0.0330991 ( 88) 0.0311537 ( 103)-0.0285432 ( 22)-0.0267948 ( 122) 0.0234309 ( 54) 0.0233126 ( 8)-0.0225153 ( 85)-0.0220766 ( 1)-0.0215324 ( 11)-0.0211598 ( 27)-0.0210760 ( 149)-0.0209107 ( 98)-0.0197250 ( 114) 0.0196148 ( 97)-0.0195000 ( 10) 0.0185535 ( 117) 0.0181781 ( 141) 0.0176695 ( 30) 0.0175907 ( 135)-0.0172319 ( 83)-0.0171983 ( 100) 0.0164978 ( 130) 0.0164549 ( 92) 0.0154924 ( 56) 0.0149953 ( 171)-0.0148225 ( ( 2) EIGENVALUE -230.5171405050 ( 2) 0.7564683 ( 35) 0.2937994 ( 8)-0.2647693 ( 5) 0.2013172 ( 61) 0.1947154 ( 51)-0.1466424 ( 24)-0.1249906 ( 79)-0.1147916 ( 46) 0.1044410 ( 42)-0.0994823 ( 28) 0.0936083 ( 63)-0.0850335 ( 25)-0.0845265 ( 59)-0.0830647 ( 36) 0.0803356 ( 4)-0.0782875 ( 37)-0.0773378 ( 107) 0.0759665 ( 38)-0.0755695 ( 90)-0.0736318 ( 105)-0.0652868 ( 23)-0.0650167 ( 120)-0.0581516 ( 48)-0.0499411 ( 134) 0.0471693 ( 118) 0.0470678 ( 53) 0.0460947 ( 32)-0.0455942 ( 62)-0.0444446 ( 16)-0.0444419 ( 129)-0.0422607 ( 112)-0.0402381 ( 15) 0.0390092 ( 65)-0.0380668 ( 150)-0.0354151 ( 93)-0.0350607 ( 58) 0.0322316 ( 81)-0.0315546 ( 115) 0.0313670 ( 132) 0.0310486 ( 128) 0.0304196 ( 126)-0.0293424 ( 64) 0.0293199 ( 170)-0.0271998 ( 174) 0.0267856 ( 125) 0.0261885 ( 137) 0.0254044 ( 165) 0.0252535 ( 145) 0.0241365 ( 172)-0.0239104 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.161633D+01 2 0.253154D-01 0.186578D+01 3 0.276794D+00 -0.473679D-01 0.946971D+00 4 -0.176302D-01 0.782014D-03 -0.167936D-01 0.109113D+01 5 -0.321005D-01 -0.841301D-02 -0.494439D-02 0.223806D+00 0.344141D+00 6 -0.734381D-01 -0.102215D-01 -0.318956D-01 -0.893267D-02 -0.179238D-02 6 6 0.135651D+00 Density Matrix for State 1 1 2 3 4 5 1 0.170751D+01 2 -0.253154D-01 0.191021D+01 3 -0.276794D+00 0.473680D-01 0.294012D+00 4 0.176301D-01 -0.781941D-03 0.167938D-01 0.174843D+01 5 0.321004D-01 0.841302D-02 0.494437D-02 -0.223805D+00 0.249100D+00 6 0.734380D-01 0.102215D-01 0.318956D-01 0.893266D-02 0.179245D-02 6 6 0.907415D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.166192D+01 2 0.139326D-07 0.188800D+01 3 -0.166566D-07 0.590062D-08 0.620491D+00 4 -0.545176D-07 0.363531D-07 0.755118D-07 0.141978D+01 5 -0.447105D-07 0.895969D-08 -0.140294D-07 0.498434D-07 0.296620D+00 6 -0.112202D-07 0.496667D-08 -0.209510D-07 -0.759585D-08 0.305661D-07 6 6 0.113196D+00 MCSCF converged. Leave Link 510 at Thu May 7 15:44:36 2009, MaxMem= 157286400 cpu: 202.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:44:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:44:36 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0676651 Derivative Coupling -0.0001726754 0.0007950281 -0.0009233945 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006785882 0.0017086787 -0.0027005706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010012326 0.0287948896 -0.0410038534 -0.0417339582 -0.0452598740 -0.0008210705 0.0402673643 0.0142486947 0.0480187193 0.0258843121 0.0190250305 0.0516560259 0.0035035952 -0.0002036013 -0.0010295546 -0.0312692816 -0.0532983968 -0.0050708211 -0.0024319928 0.0011410473 -0.0015269930 0.0047731619 0.0330669694 -0.0461121559 -0.0063331909 0.0022912739 0.0008051433 0.0058328446 -0.0023097400 -0.0012914749 Unscaled Gradient Difference 0.0000054037 -0.0005491932 -0.0002349214 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028191993 -0.0007937163 -0.0001256429 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0731347197 0.0279234393 0.0158753501 0.0192708078 -0.0396183876 0.0006246211 0.0157118898 -0.0177369641 -0.0413397128 0.0066879994 0.0167589528 0.0064564755 0.0084747429 -0.0125102122 0.0023199620 0.0133600876 0.0243263267 0.0134150819 0.0100543236 -0.0041083573 -0.0111004169 0.0089223270 0.0001131853 0.0107106830 -0.0059272060 0.0029924522 0.0015968437 -0.0062448554 0.0032024744 0.0018016767 Gradient of iOther State 0.0012278433 0.0009513237 0.0005295092 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0264776595 -0.0137981662 -0.0085620837 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1988842374 -0.0333469291 -0.0122737687 -0.0581081533 0.0729760496 0.0685473809 -0.0535038448 0.0872068794 0.0315651913 -0.0193459789 -0.0593469996 0.0196178181 -0.0023612620 0.0122661793 -0.0029156761 -0.0147526742 -0.0044983671 -0.0499125582 -0.0019901063 0.0023304638 0.0120567393 -0.0411743971 -0.0546549554 -0.0526605424 0.0090518201 -0.0042200797 -0.0041448648 0.0085501753 -0.0058653988 -0.0018471448 Gradient of iVec State. 0.0012332470 0.0004021305 0.0002945878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0236584601 -0.0145918825 -0.0086877265 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1257495177 -0.0054234898 0.0036015814 -0.0388373455 0.0333576620 0.0691720019 -0.0377919550 0.0694699153 -0.0097745215 -0.0126579795 -0.0425880468 0.0260742936 0.0061134808 -0.0002440329 -0.0005957141 -0.0013925865 0.0198279596 -0.0364974763 0.0080642173 -0.0017778935 0.0009563225 -0.0322520701 -0.0545417701 -0.0419498594 0.0031246140 -0.0012276275 -0.0025480212 0.0023053200 -0.0026629244 -0.0000454681 The angle between DerCp and UGrDif has cos=-0.117 and it is: 1.688 rad or : 96.71 degrees. The length**2 of DerCp is:0.0213 and GrDif is:0.0127 But the length of DerCp is:0.1461 and GrDif is:0.1126 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1461) and UGrDif(L=0.1126) is 96.71 degs Angle of Force (L=0.2019) and UGrDif(L=0.1126) is 128.36 degs Angle of Force (L=0.2019) and DerCp (L=0.1461) is 93.48 degs Projected Gradient of iVec State. 0.0012071702 -0.0000758130 -0.0001457580 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0203163235 -0.0151781299 -0.0093352495 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0425226452 0.0318008581 0.0140524228 -0.0246501316 -0.0202795220 0.0697311122 -0.0123534762 0.0519003795 -0.0479590054 -0.0001971457 -0.0199214761 0.0430828750 0.0164335026 -0.0145505709 0.0018580917 0.0080070048 0.0376220607 -0.0221436715 0.0190776020 -0.0062506369 -0.0119893625 -0.0211845167 -0.0482387741 -0.0383433458 -0.0048181255 0.0026132158 -0.0005764134 -0.0037282055 0.0005584088 0.0017683044 Projected Ivec Gradient: RMS= 0.01424 MAX= 0.06973 Leave Link 1003 at Thu May 7 15:45:41 2009, MaxMem= 157286400 cpu: 64.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.125749518 RMS 0.018428634 Leave Link 716 at Thu May 7 15:45:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:45:41 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.757179557 ECS= 1.852521597 EG= 0.232154151 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.841855305 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1262771402 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 Leave Link 301 at Thu May 7 15:45:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:45:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:45:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:45:46 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.264767752684890 DIIS: error= 4.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.264767752684890 IErMin= 1 ErrMin= 4.53D-03 ErrMax= 4.53D-03 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-03 MaxDP=1.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.260484065049567 Delta-E= -0.004283687635 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.260484065049567 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: -0.595D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.582D+00 0.158D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=9.14D-03 DE=-4.28D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.259200160897692 Delta-E= -0.001283904152 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.259200160897692 IErMin= 3 ErrMin= 4.34D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: 0.291D+00-0.956D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.290D+00-0.952D+00 0.166D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.44D-04 MaxDP=3.06D-03 DE=-1.28D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.259101013454455 Delta-E= -0.000099147443 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.259101013454455 IErMin= 4 ErrMin= 6.45D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D+00 0.496D+00-0.947D+00 0.160D+01 Coeff: -0.147D+00 0.496D+00-0.947D+00 0.160D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=8.85D-04 DE=-9.91D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.259097470442214 Delta-E= -0.000003543012 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.259097470442214 IErMin= 5 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-01-0.118D+00 0.240D+00-0.656D+00 0.150D+01 Coeff: 0.343D-01-0.118D+00 0.240D+00-0.656D+00 0.150D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=3.73D-04 DE=-3.54D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.259096921807412 Delta-E= -0.000000548635 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.259096921807412 IErMin= 6 ErrMin= 9.00D-06 ErrMax= 9.00D-06 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.419D-01-0.874D-01 0.310D+00-0.113D+01 0.188D+01 Coeff: -0.120D-01 0.419D-01-0.874D-01 0.310D+00-0.113D+01 0.188D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=1.80D-04 DE=-5.49D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.259096779791179 Delta-E= -0.000000142016 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.259096779791179 IErMin= 7 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 8.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02-0.702D-02 0.177D-01-0.125D+00 0.629D+00-0.140D+01 Coeff-Com: 0.188D+01 Coeff: 0.185D-02-0.702D-02 0.177D-01-0.125D+00 0.629D+00-0.140D+01 Coeff: 0.188D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=7.61D-05 DE=-1.42D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.259096749732578 Delta-E= -0.000000030059 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.259096749732578 IErMin= 8 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.521D-02 0.719D-02 0.484D-01-0.367D+00 0.999D+00 Coeff-Com: -0.195D+01 0.227D+01 Coeff: 0.171D-02-0.521D-02 0.719D-02 0.484D-01-0.367D+00 0.999D+00 Coeff: -0.195D+01 0.227D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=9.44D-06 MaxDP=5.73D-05 DE=-3.01D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.259096738982152 Delta-E= -0.000000010750 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.259096738982152 IErMin= 9 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 8.83D-11 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-03 0.153D-02-0.175D-02-0.267D-01 0.180D+00-0.508D+00 Coeff-Com: 0.110D+01-0.179D+01 0.204D+01 Coeff: -0.522D-03 0.153D-02-0.175D-02-0.267D-01 0.180D+00-0.508D+00 Coeff: 0.110D+01-0.179D+01 0.204D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=3.17D-05 DE=-1.08D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.259096736635470 Delta-E= -0.000000002347 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.259096736635470 IErMin=10 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 8.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.149D-02 0.270D-02-0.184D-02-0.129D-01 0.662D-01 Coeff-Com: -0.196D+00 0.441D+00-0.915D+00 0.162D+01 Coeff: 0.453D-03-0.149D-02 0.270D-02-0.184D-02-0.129D-01 0.662D-01 Coeff: -0.196D+00 0.441D+00-0.915D+00 0.162D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=8.78D-06 DE=-2.35D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.259096736430536 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.259096736430536 IErMin=11 ErrMin= 9.06D-08 ErrMax= 9.06D-08 EMaxC= 1.00D-01 BMatC= 8.68D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-04 0.110D-03-0.235D-03 0.569D-03-0.488D-03-0.523D-02 Coeff-Com: 0.229D-01-0.687D-01 0.200D+00-0.613D+00 0.146D+01 Coeff: -0.319D-04 0.110D-03-0.235D-03 0.569D-03-0.488D-03-0.523D-02 Coeff: 0.229D-01-0.687D-01 0.200D+00-0.613D+00 0.146D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.67D-06 DE=-2.05D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.259096736420290 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.259096736420290 IErMin=12 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 6.02D-14 BMatP= 8.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-04-0.103D-03 0.221D-03-0.780D-03 0.264D-02-0.366D-02 Coeff-Com: 0.146D-02 0.126D-01-0.579D-01 0.206D+00-0.657D+00 0.150D+01 Coeff: 0.295D-04-0.103D-03 0.221D-03-0.780D-03 0.264D-02-0.366D-02 Coeff: 0.146D-02 0.126D-01-0.579D-01 0.206D+00-0.657D+00 0.150D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=2.55D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.259096736419878 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.73D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.259096736419878 IErMin=13 ErrMin= 8.73D-09 ErrMax= 8.73D-09 EMaxC= 1.00D-01 BMatC= 4.63D-15 BMatP= 6.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-06 0.613D-06-0.147D-04 0.272D-03-0.155D-02 0.354D-02 Coeff-Com: -0.605D-02 0.552D-02 0.331D-02-0.358D-01 0.153D+00-0.574D+00 Coeff-Com: 0.145D+01 Coeff: 0.610D-06 0.613D-06-0.147D-04 0.272D-03-0.155D-02 0.354D-02 Coeff: -0.605D-02 0.552D-02 0.331D-02-0.358D-01 0.153D+00-0.574D+00 Coeff: 0.145D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=6.76D-08 DE=-4.12D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.259096736419835 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.98D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.259096736419835 IErMin=14 ErrMin= 2.98D-09 ErrMax= 2.98D-09 EMaxC= 1.00D-01 BMatC= 4.04D-16 BMatP= 4.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-06 0.742D-06 0.346D-05-0.984D-04 0.600D-03-0.148D-02 Coeff-Com: 0.274D-02-0.331D-02 0.168D-02 0.513D-02-0.321D-01 0.166D+00 Coeff-Com: -0.671D+00 0.153D+01 Coeff: -0.514D-06 0.742D-06 0.346D-05-0.984D-04 0.600D-03-0.148D-02 Coeff: 0.274D-02-0.331D-02 0.168D-02 0.513D-02-0.321D-01 0.166D+00 Coeff: -0.671D+00 0.153D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=2.07D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.98D-09 MaxDP=2.07D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.259096736420 A.U. after 15 cycles Convg = 0.3980D-08 -V/T = 1.0053 KE=-4.904879984900D+01 PE=-1.629447859453D+02 EE= 9.612640539051D+01 Leave Link 502 at Thu May 7 15:45:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:45:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.259096736420 ONIOM: gridpoint 2 method: high system: model energy: -230.517140505010 ONIOM: gridpoint 3 method: low system: real energy: 0.183584633715 ONIOM: extrapolated energy = -230.592652607715 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1465) and UGrDif(L=0.1120) is 96.81 degs Angle of Force (L=0.1969) and UGrDif(L=0.1120) is 128.22 degs Angle of Force (L=0.1969) and DerCp (L=0.1465) is 93.55 degs Conical Intersection: SCoef= 1.20778053 EDif= -0.06766506 (' Scaled Projected Gradient of iVec State. ') 0.0008787663 -0.0005264642 -0.0003051441 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0122937723 -0.0116697118 -0.0068607703 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0486804051 0.0603145937 0.0303083191 -0.0017591311 -0.0670408458 0.0704718580 0.0061401234 0.0308866302 -0.0969698212 0.0076549327 -0.0001407186 0.0506021431 0.0264503149 -0.0293485114 0.0046047434 0.0238822459 0.0665197129 -0.0062632925 0.0309764846 -0.0111130473 -0.0251166210 -0.0103059671 -0.0483813209 -0.0256845483 -0.0118149698 0.0061477657 0.0013106613 -0.0111286225 0.0043519176 0.0039024723 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:45:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878766 0.000526464 0.000305144 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.012293772 0.011669712 0.006860770 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.048680405 -0.060314594 -0.030308319 32 6 0.001759131 0.067040846 -0.070471858 33 6 -0.006140123 -0.030886630 0.096969821 34 6 -0.007654933 0.000140719 -0.050602143 35 1 -0.026450315 0.029348511 -0.004604743 36 6 -0.023882246 -0.066519713 0.006263292 37 1 -0.030976485 0.011113047 0.025116621 38 6 0.010305967 0.048381321 0.025684548 39 1 0.011814970 -0.006147766 -0.001310661 40 1 0.011128623 -0.004351918 -0.003902472 ------------------------------------------------------------------- Cartesian Forces: Max 0.096969821 RMS 0.018599715 Leave Link 716 at Thu May 7 15:45:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073536972 RMS 0.013110205 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00524 0.00525 0.00541 0.00569 0.00702 Eigenvalues --- 0.00895 0.01089 0.01452 0.01490 0.01787 Eigenvalues --- 0.01853 0.01987 0.02076 0.02149 0.02287 Eigenvalues --- 0.02817 0.03089 0.03500 0.03607 0.03708 Eigenvalues --- 0.03724 0.03870 0.04181 0.04406 0.04801 Eigenvalues --- 0.04863 0.04889 0.04930 0.04977 0.04989 Eigenvalues --- 0.04998 0.05049 0.05325 0.05876 0.06028 Eigenvalues --- 0.06573 0.07043 0.07206 0.07586 0.08177 Eigenvalues --- 0.08191 0.08306 0.08323 0.08411 0.08417 Eigenvalues --- 0.08673 0.08714 0.09072 0.09675 0.09959 Eigenvalues --- 0.10866 0.12032 0.12095 0.12149 0.12216 Eigenvalues --- 0.12243 0.12341 0.12703 0.13675 0.14244 Eigenvalues --- 0.14685 0.15486 0.15982 0.15997 0.18984 Eigenvalues --- 0.19708 0.20779 0.21845 0.21900 0.21926 Eigenvalues --- 0.21944 0.23777 0.23999 0.27190 0.29750 Eigenvalues --- 0.29899 0.30042 0.30359 0.30423 0.30576 Eigenvalues --- 0.30640 0.30665 0.30764 0.31090 0.31091 Eigenvalues --- 0.31094 0.31095 0.31163 0.31164 0.31311 Eigenvalues --- 0.31313 0.31323 0.31324 0.31343 0.31345 Eigenvalues --- 0.31374 0.31375 0.31383 0.31385 0.31400 Eigenvalues --- 0.31401 0.31416 0.31417 0.35000 0.36470 Eigenvalues --- 0.36483 0.36486 0.36491 0.40108 0.41676 Eigenvalues --- 0.42666 0.43658 0.45591 16.652851000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 53.91 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.122 Iteration 1 RMS(Cart)= 0.03045541 RMS(Int)= 0.00087663 Iteration 2 RMS(Cart)= 0.00127354 RMS(Int)= 0.00044852 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00044851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 0.00001 0.00000 0.00000 0.00000 2.12404 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87927 -0.00008 0.00000 0.00017 0.00019 2.87945 R4 2.79364 0.00009 0.00000 0.00239 0.00251 2.79615 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86792 0.00006 0.00000 -0.00034 -0.00039 2.86753 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86101 -0.00040 0.00000 -0.00098 -0.00109 2.85992 R11 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R13 2.86360 0.00007 0.00000 -0.00036 -0.00042 2.86319 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R15 2.12001 -0.00001 0.00000 0.00000 0.00000 2.12001 R16 2.86630 -0.00036 0.00000 -0.00118 -0.00131 2.86499 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12005 0.00001 0.00000 0.00000 0.00000 2.12005 R19 2.86325 0.00009 0.00000 -0.00053 -0.00058 2.86268 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.86072 -0.00045 0.00000 -0.00108 -0.00118 2.85954 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86755 0.00011 0.00000 -0.00049 -0.00053 2.86702 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87507 -0.00011 0.00000 0.00002 0.00005 2.87513 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12400 0.00000 0.00000 0.00000 0.00000 2.12399 R31 2.73901 0.01778 0.00000 0.01910 0.01922 2.75823 R32 3.04939 -0.04616 0.00000 -0.00521 -0.00556 3.04384 R33 3.02479 -0.04512 0.00000 0.00435 0.00383 3.02862 R34 2.92393 0.00962 0.00000 0.06553 0.06549 2.98942 R35 2.02994 -0.00478 0.00000 -0.00025 -0.00025 2.02968 R36 2.87058 0.02457 0.00000 0.06850 0.06855 2.93913 R37 2.03064 -0.00438 0.00000 -0.00025 -0.00025 2.03039 R38 2.79093 -0.06301 0.00000 0.02989 0.03045 2.82138 R39 2.02658 0.00114 0.00000 -0.00213 -0.00213 2.02445 R40 2.77632 -0.07354 0.00000 0.02684 0.02747 2.80378 R41 2.02841 0.00096 0.00000 -0.00169 -0.00169 2.02672 A1 1.86458 0.00029 0.00000 0.00004 0.00005 1.86464 A2 1.89563 -0.00087 0.00000 -0.00135 -0.00143 1.89420 A3 1.92135 -0.00022 0.00000 -0.00039 -0.00041 1.92094 A4 1.88334 -0.00043 0.00000 -0.00104 -0.00106 1.88228 A5 1.90189 -0.00116 0.00000 -0.00207 -0.00215 1.89974 A6 1.99248 0.00229 0.00000 0.00455 0.00472 1.99720 A7 1.90620 -0.00046 0.00000 0.00061 0.00061 1.90682 A8 1.87218 -0.00038 0.00000 -0.00117 -0.00112 1.87106 A9 1.99800 0.00136 0.00000 0.00121 0.00112 1.99911 A10 1.86878 0.00020 0.00000 -0.00023 -0.00024 1.86854 A11 1.91861 0.00006 0.00000 0.00111 0.00117 1.91979 A12 1.89524 -0.00086 0.00000 -0.00171 -0.00171 1.89353 A13 1.91395 -0.00010 0.00000 0.00053 0.00051 1.91446 A14 1.90522 -0.00078 0.00000 -0.00127 -0.00123 1.90398 A15 1.95783 0.00147 0.00000 0.00153 0.00149 1.95932 A16 1.87047 0.00023 0.00000 -0.00013 -0.00014 1.87033 A17 1.91579 -0.00047 0.00000 0.00051 0.00050 1.91629 A18 1.89843 -0.00042 0.00000 -0.00127 -0.00124 1.89720 A19 1.89840 0.00030 0.00000 0.00081 0.00078 1.89918 A20 1.91020 0.00027 0.00000 -0.00017 -0.00013 1.91008 A21 1.96566 -0.00094 0.00000 -0.00117 -0.00120 1.96447 A22 1.86575 -0.00015 0.00000 -0.00004 -0.00005 1.86571 A23 1.91330 0.00062 0.00000 0.00112 0.00110 1.91440 A24 1.90784 -0.00006 0.00000 -0.00048 -0.00045 1.90739 A25 1.91079 -0.00059 0.00000 0.00014 0.00025 1.91104 A26 1.92406 0.00002 0.00000 0.00066 0.00073 1.92479 A27 1.94266 0.00096 0.00000 -0.00120 -0.00150 1.94116 A28 1.86665 0.00015 0.00000 -0.00039 -0.00044 1.86621 A29 1.90989 -0.00031 0.00000 0.00017 0.00030 1.91019 A30 1.90820 -0.00027 0.00000 0.00066 0.00071 1.90891 A31 1.91099 -0.00033 0.00000 0.00066 0.00079 1.91178 A32 1.90802 -0.00046 0.00000 0.00050 0.00057 1.90859 A33 1.94115 0.00132 0.00000 -0.00182 -0.00214 1.93901 A34 1.86659 0.00021 0.00000 -0.00042 -0.00047 1.86612 A35 1.91175 -0.00069 0.00000 0.00056 0.00068 1.91243 A36 1.92380 -0.00009 0.00000 0.00058 0.00065 1.92445 A37 1.91107 0.00079 0.00000 0.00014 0.00011 1.91118 A38 1.90940 0.00006 0.00000 0.00026 0.00029 1.90969 A39 1.96633 -0.00143 0.00000 -0.00082 -0.00082 1.96551 A40 1.86606 -0.00022 0.00000 0.00005 0.00005 1.86612 A41 1.89694 0.00037 0.00000 0.00007 0.00004 1.89698 A42 1.91132 0.00049 0.00000 0.00034 0.00037 1.91169 A43 1.90128 -0.00049 0.00000 0.00008 0.00010 1.90137 A44 1.91391 -0.00074 0.00000 -0.00031 -0.00031 1.91360 A45 1.95602 0.00207 0.00000 0.00047 0.00044 1.95646 A46 1.87065 0.00032 0.00000 -0.00002 -0.00002 1.87062 A47 1.90809 -0.00098 0.00000 0.00011 0.00014 1.90824 A48 1.91189 -0.00026 0.00000 -0.00035 -0.00036 1.91152 A49 1.91807 0.00031 0.00000 0.00061 0.00065 1.91872 A50 1.89741 -0.00094 0.00000 -0.00056 -0.00059 1.89683 A51 2.00200 0.00105 0.00000 -0.00034 -0.00036 2.00164 A52 1.86981 0.00016 0.00000 0.00022 0.00022 1.87003 A53 1.90817 -0.00046 0.00000 0.00003 0.00004 1.90820 A54 1.86319 -0.00019 0.00000 0.00005 0.00006 1.86325 A55 1.89344 -0.00045 0.00000 -0.00083 -0.00090 1.89255 A56 1.89942 -0.00078 0.00000 -0.00117 -0.00126 1.89816 A57 1.69426 0.00195 0.00000 0.00301 0.00325 1.69751 A58 1.86601 0.00027 0.00000 0.00056 0.00059 1.86660 A59 2.17780 -0.00128 0.00000 -0.00152 -0.00162 2.17617 A60 1.91472 0.00030 0.00000 -0.00004 -0.00006 1.91466 A61 1.90429 0.01745 0.00000 -0.02149 -0.02290 1.88139 A62 1.95896 0.01079 0.00000 -0.03386 -0.03464 1.92433 A63 1.60753 -0.07106 0.00000 -0.07356 -0.07708 1.53045 A64 1.98104 0.01323 0.00000 -0.02499 -0.02714 1.95390 A65 2.07070 -0.01178 0.00000 -0.00226 -0.00233 2.06838 A66 2.12171 -0.00566 0.00000 -0.00288 -0.00272 2.11899 A67 1.99992 0.01377 0.00000 -0.01978 -0.02184 1.97808 A68 2.05490 -0.00962 0.00000 0.00599 0.00632 2.06122 A69 2.12207 -0.00753 0.00000 -0.00911 -0.00857 2.11350 A70 2.06717 0.00323 0.00000 -0.01268 -0.01381 2.05336 A71 2.10482 -0.00315 0.00000 0.00199 0.00255 2.10737 A72 2.11069 0.00015 0.00000 0.01091 0.01146 2.12215 A73 2.10120 0.00102 0.00000 -0.01715 -0.01813 2.08306 A74 2.08715 -0.00211 0.00000 0.00812 0.00861 2.09576 A75 2.09364 0.00142 0.00000 0.00933 0.00980 2.10344 A76 2.14292 0.01315 0.00000 0.01339 0.01358 2.15650 A77 2.13852 0.01266 0.00000 0.01223 0.01237 2.15089 A78 2.00162 -0.02597 0.00000 -0.02583 -0.02623 1.97539 D1 2.99501 -0.00024 0.00000 0.00410 0.00410 2.99911 D2 0.97534 -0.00004 0.00000 0.00468 0.00467 0.98001 D3 -1.12867 0.00046 0.00000 0.00691 0.00694 -1.12173 D4 0.97979 0.00010 0.00000 0.00531 0.00534 0.98513 D5 -1.03988 0.00030 0.00000 0.00589 0.00591 -1.03397 D6 3.13930 0.00081 0.00000 0.00812 0.00817 -3.13572 D7 -1.13714 0.00040 0.00000 0.00574 0.00577 -1.13136 D8 3.12638 0.00060 0.00000 0.00632 0.00634 3.13272 D9 1.02237 0.00111 0.00000 0.00855 0.00861 1.03098 D10 0.14309 -0.00534 0.00000 -0.00552 -0.00548 0.13761 D11 -2.98098 0.00634 0.00000 0.00983 0.00988 -2.97110 D12 2.18260 -0.00580 0.00000 -0.00691 -0.00690 2.17569 D13 -0.94147 0.00589 0.00000 0.00844 0.00845 -0.93302 D14 -1.99396 -0.00567 0.00000 -0.00672 -0.00669 -2.00064 D15 1.16516 0.00601 0.00000 0.00864 0.00867 1.17383 D16 0.38402 -0.00002 0.00000 -0.00696 -0.00696 0.37706 D17 2.42833 -0.00026 0.00000 -0.00756 -0.00755 2.42078 D18 -1.74943 -0.00036 0.00000 -0.00903 -0.00898 -1.75841 D19 2.53687 0.00041 0.00000 -0.00440 -0.00441 2.53247 D20 -1.70200 0.00018 0.00000 -0.00499 -0.00500 -1.70700 D21 0.40342 0.00008 0.00000 -0.00647 -0.00643 0.39699 D22 -1.70716 0.00020 0.00000 -0.00503 -0.00503 -1.71218 D23 0.33715 -0.00004 0.00000 -0.00563 -0.00562 0.33154 D24 2.44258 -0.00014 0.00000 -0.00710 -0.00705 2.43553 D25 0.90760 0.00049 0.00000 0.00589 0.00585 0.91345 D26 -1.12503 0.00035 0.00000 0.00558 0.00554 -1.11949 D27 3.03219 0.00087 0.00000 0.00710 0.00701 3.03920 D28 -1.22481 -0.00006 0.00000 0.00381 0.00383 -1.22098 D29 3.02575 -0.00020 0.00000 0.00350 0.00352 3.02926 D30 0.89978 0.00032 0.00000 0.00503 0.00498 0.90476 D31 3.01694 0.00017 0.00000 0.00441 0.00442 3.02136 D32 0.98431 0.00003 0.00000 0.00410 0.00411 0.98842 D33 -1.14165 0.00055 0.00000 0.00562 0.00557 -1.13608 D34 1.54420 -0.00019 0.00000 -0.00460 -0.00452 1.53968 D35 -0.50464 -0.00004 0.00000 -0.00459 -0.00456 -0.50920 D36 -2.62524 -0.00035 0.00000 -0.00507 -0.00495 -2.63019 D37 -2.62287 -0.00001 0.00000 -0.00356 -0.00355 -2.62642 D38 1.61147 0.00015 0.00000 -0.00355 -0.00359 1.60788 D39 -0.50912 -0.00016 0.00000 -0.00404 -0.00398 -0.51310 D40 -0.58311 0.00014 0.00000 -0.00325 -0.00324 -0.58634 D41 -2.63194 0.00029 0.00000 -0.00324 -0.00328 -2.63522 D42 1.53065 -0.00002 0.00000 -0.00372 -0.00367 1.52698 D43 -2.75442 0.00050 0.00000 0.00129 0.00122 -2.75320 D44 -0.71486 0.00029 0.00000 0.00145 0.00143 -0.71343 D45 1.41351 0.00073 0.00000 0.00133 0.00123 1.41474 D46 -0.64014 0.00017 0.00000 0.00080 0.00076 -0.63938 D47 1.39942 -0.00004 0.00000 0.00096 0.00097 1.40039 D48 -2.75540 0.00041 0.00000 0.00084 0.00078 -2.75462 D49 1.39895 0.00003 0.00000 0.00079 0.00081 1.39976 D50 -2.84467 -0.00018 0.00000 0.00095 0.00102 -2.84365 D51 -0.71630 0.00026 0.00000 0.00083 0.00082 -0.71548 D52 -0.50669 -0.00010 0.00000 -0.00060 -0.00055 -0.50724 D53 1.53307 0.00013 0.00000 -0.00030 -0.00026 1.53281 D54 -2.61983 -0.00017 0.00000 -0.00023 -0.00013 -2.61996 D55 -2.62150 -0.00008 0.00000 -0.00062 -0.00060 -2.62210 D56 -0.58174 0.00015 0.00000 -0.00032 -0.00031 -0.58205 D57 1.54854 -0.00015 0.00000 -0.00025 -0.00018 1.54836 D58 1.61249 0.00014 0.00000 -0.00078 -0.00082 1.61167 D59 -2.63094 0.00036 0.00000 -0.00049 -0.00053 -2.63146 D60 -0.50065 0.00007 0.00000 -0.00042 -0.00040 -0.50105 D61 -1.15396 0.00061 0.00000 -0.00022 -0.00026 -1.15423 D62 0.88827 0.00029 0.00000 -0.00037 -0.00041 0.88785 D63 3.01550 0.00084 0.00000 -0.00072 -0.00079 3.01471 D64 3.00804 0.00029 0.00000 0.00010 0.00011 3.00815 D65 -1.23292 -0.00003 0.00000 -0.00005 -0.00004 -1.23296 D66 0.89432 0.00052 0.00000 -0.00040 -0.00042 0.89389 D67 0.97524 0.00007 0.00000 -0.00019 -0.00019 0.97505 D68 3.01747 -0.00025 0.00000 -0.00035 -0.00034 3.01713 D69 -1.13848 0.00030 0.00000 -0.00069 -0.00072 -1.13920 D70 0.42364 0.00021 0.00000 0.00202 0.00205 0.42568 D71 2.46498 0.00003 0.00000 0.00231 0.00234 2.46732 D72 -1.73434 -0.00020 0.00000 0.00174 0.00176 -1.73258 D73 -1.68615 0.00015 0.00000 0.00154 0.00154 -1.68461 D74 0.35519 -0.00003 0.00000 0.00182 0.00183 0.35702 D75 2.43906 -0.00026 0.00000 0.00126 0.00125 2.44031 D76 2.55203 0.00048 0.00000 0.00170 0.00170 2.55373 D77 -1.68981 0.00030 0.00000 0.00198 0.00198 -1.68783 D78 0.39406 0.00007 0.00000 0.00142 0.00140 0.39546 D79 3.13688 0.00093 0.00000 0.00425 0.00431 3.14118 D80 -1.12200 0.00059 0.00000 0.00383 0.00384 -1.11816 D81 0.86173 0.00153 0.00000 0.00473 0.00480 0.86652 D82 0.97363 0.00012 0.00000 0.00366 0.00369 0.97732 D83 2.99793 -0.00022 0.00000 0.00324 0.00322 3.00116 D84 -1.30152 0.00072 0.00000 0.00414 0.00418 -1.29735 D85 -1.04344 0.00026 0.00000 0.00336 0.00338 -1.04006 D86 0.98086 -0.00008 0.00000 0.00294 0.00292 0.98378 D87 2.96459 0.00086 0.00000 0.00384 0.00387 2.96847 D88 1.87217 0.03518 0.00000 0.05651 0.05705 1.92922 D89 -2.65551 -0.03441 0.00000 -0.05384 -0.05429 -2.70980 D90 -0.19379 0.03476 0.00000 0.05582 0.05629 -0.13750 D91 1.56171 -0.03482 0.00000 -0.05454 -0.05505 1.50666 D92 -2.43970 0.03527 0.00000 0.05653 0.05707 -2.38262 D93 -0.68420 -0.03431 0.00000 -0.05382 -0.05427 -0.73846 D94 -3.08511 0.01918 0.00000 0.03849 0.03851 -3.04660 D95 -0.42139 0.00938 0.00000 -0.02332 -0.02242 -0.44381 D96 1.20091 0.03234 0.00000 0.10841 0.10630 1.30721 D97 -2.41855 0.02254 0.00000 0.04660 0.04536 -2.37319 D98 -3.11414 -0.02111 0.00000 -0.04514 -0.04568 3.12337 D99 0.49786 -0.01221 0.00000 0.00464 0.00364 0.50150 D100 -1.16549 -0.03204 0.00000 -0.10903 -0.10714 -1.27263 D101 2.44651 -0.02314 0.00000 -0.05925 -0.05782 2.38868 D102 -0.68366 -0.03728 0.00000 -0.06622 -0.06554 -0.74920 D103 2.42422 -0.02980 0.00000 -0.05839 -0.05782 2.36640 D104 2.95142 -0.02552 0.00000 -0.00232 -0.00241 2.94901 D105 -0.22389 -0.01804 0.00000 0.00551 0.00530 -0.21858 D106 0.60890 0.03484 0.00000 0.06099 0.06021 0.66910 D107 -2.48002 0.02761 0.00000 0.05425 0.05350 -2.42652 D108 -3.02304 0.02527 0.00000 0.01341 0.01350 -3.00955 D109 0.17123 0.01804 0.00000 0.00667 0.00679 0.17801 D110 3.08184 0.00041 0.00000 0.00360 0.00356 3.08540 D111 -0.07602 -0.01010 0.00000 -0.01033 -0.01009 -0.08611 D112 -0.02592 -0.00703 0.00000 -0.00408 -0.00404 -0.02996 D113 3.09941 -0.01755 0.00000 -0.01801 -0.01769 3.08172 D114 -3.03979 -0.00064 0.00000 -0.00239 -0.00254 -3.04233 D115 0.11802 0.00984 0.00000 0.01149 0.01104 0.12907 D116 0.04893 0.00651 0.00000 0.00434 0.00415 0.05309 D117 -3.07644 0.01699 0.00000 0.01821 0.01774 -3.05870 Item Value Threshold Converged? Maximum Force 0.073537 0.000450 NO RMS Force 0.013110 0.000300 NO Maximum Displacement 0.193337 0.001800 NO RMS Displacement 0.030802 0.001200 NO Predicted change in Energy=-3.341121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:45:46 2009, MaxMem= 157286400 cpu: 0.3 (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 2.442928 4.490169 1.374411 2 1 0 2.063110 3.662331 2.033039 3 1 0 1.552242 4.906638 0.828310 4 6 0 3.387056 3.890965 0.339344 5 1 0 3.656344 4.677095 -0.414838 6 1 0 2.817613 3.092313 -0.206477 7 6 0 4.646799 3.273782 0.917897 8 1 0 4.481630 3.019992 1.998668 9 1 0 4.864123 2.312866 0.381756 10 6 0 5.846407 4.186591 0.783307 11 1 0 5.585000 5.194265 1.208929 12 1 0 6.077501 4.341642 -0.303423 13 6 0 7.074110 3.639877 1.482933 14 1 0 7.642149 2.977183 0.778772 15 1 0 6.772960 3.005112 2.357548 16 6 0 7.977248 4.759620 1.961515 17 1 0 9.019989 4.369188 2.095297 18 1 0 8.026230 5.559203 1.176089 19 6 0 7.480571 5.339255 3.270006 20 1 0 6.363102 5.227294 3.330122 21 1 0 7.913604 4.755724 4.124606 22 6 0 7.830426 6.802948 3.428085 23 1 0 8.944483 6.904253 3.509410 24 1 0 7.512169 7.367982 2.512012 25 6 0 7.179501 7.416197 4.653649 26 1 0 6.955762 6.616610 5.408549 27 1 0 7.906824 8.126429 5.129613 28 6 0 5.912835 8.209976 4.370301 29 1 0 5.520971 8.613966 5.344059 30 1 0 6.176853 9.095669 3.730653 31 6 0 5.239977 7.200237 3.559071 32 6 0 3.986753 6.644433 4.404626 33 6 0 4.183976 7.893991 2.573099 34 6 0 3.265387 5.442343 3.671746 35 1 0 4.023904 6.705379 5.476313 36 6 0 3.442081 6.881978 1.654161 37 1 0 4.380382 8.898778 2.247147 38 6 0 3.041212 5.562074 2.200525 39 1 0 2.973037 4.566202 4.214492 40 1 0 3.261817 7.122806 0.624718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123996 0.000000 3 H 1.124720 1.805729 0.000000 4 C 1.523741 2.161876 2.153422 0.000000 5 H 2.169962 3.091964 2.454660 1.122188 0.000000 6 H 2.143268 2.430972 2.442074 1.122510 1.805109 7 C 2.558330 2.840767 3.500077 1.517430 2.174045 8 H 2.589869 2.502603 3.675662 2.170263 3.041726 9 H 3.404144 3.520435 4.230322 2.161926 2.771799 10 C 3.467742 4.018707 4.354348 2.516527 2.544115 11 H 3.224245 3.928064 4.060880 2.699209 2.573674 12 H 4.005909 4.694236 4.698725 2.802634 2.446823 13 C 4.709842 5.041154 5.703003 3.868489 4.044561 14 H 5.447551 5.759191 6.388445 4.374233 4.494557 15 H 4.682001 4.766543 5.762836 4.040078 4.493879 16 C 5.571893 6.015495 6.525831 4.945287 4.931944 17 H 6.617556 6.992974 7.593508 5.919629 5.929947 18 H 5.688183 6.315955 6.516082 5.000510 4.733399 19 C 5.449043 5.804398 6.426050 5.238625 5.351751 20 H 4.442513 4.756202 5.431966 4.425764 4.653384 21 H 6.128815 6.308600 7.166259 5.963694 6.223904 22 C 6.212219 6.713536 7.054815 6.145202 6.058900 23 H 7.256462 7.748744 8.113199 7.072074 6.951573 24 H 5.939120 6.607080 6.664368 5.816072 5.538475 25 C 6.461437 6.865607 7.252389 6.739669 6.753138 26 H 6.415738 6.637761 7.287017 6.772123 6.968480 27 H 7.561619 7.979093 8.321596 7.830334 7.791368 28 C 5.903607 6.400332 6.517094 6.425110 6.361647 29 H 6.499090 6.887551 7.063079 7.204687 7.220851 30 H 6.380024 7.023243 6.881759 6.809765 6.562153 31 C 4.465500 4.993799 5.130013 4.975062 4.966496 32 C 4.025724 4.268227 4.662275 4.946488 5.216015 33 C 4.006758 4.764104 4.346791 4.652845 4.422056 34 C 2.619317 2.701717 3.362584 3.677836 4.175957 35 H 4.922626 4.996098 5.563139 5.891940 6.241370 36 C 2.607167 3.522959 2.855782 3.267711 3.031200 37 H 4.894000 5.730268 5.093982 5.450193 5.043114 38 C 1.479658 2.143305 2.128285 2.525115 2.828727 39 H 2.890131 2.530551 3.687924 3.955266 4.680801 40 H 2.857166 3.923666 2.806332 3.246833 2.686602 6 7 8 9 10 6 H 0.000000 7 C 2.154779 0.000000 8 H 2.763484 1.122388 0.000000 9 H 2.267545 1.121622 1.805750 0.000000 10 C 3.369081 1.513404 2.168102 2.153362 0.000000 11 H 3.752333 2.157122 2.562923 3.083235 1.124675 12 H 3.492433 2.163066 3.097286 2.461237 1.121797 13 C 4.612124 2.518953 2.714993 2.803139 1.515132 14 H 4.925456 3.013212 3.388046 2.883811 2.165035 15 H 4.714509 2.581731 2.319312 2.833128 2.175460 16 C 5.839686 3.793249 3.904744 4.263072 2.501403 17 H 6.737807 4.659504 4.735649 4.943268 3.438937 18 H 5.926780 4.087831 4.437163 4.600933 2.605757 19 C 6.235210 4.222422 3.998615 4.934249 3.191049 20 H 5.443911 3.546933 3.191377 4.408366 2.799340 21 H 6.891613 4.811563 4.394407 5.410712 3.970074 22 C 7.218528 5.375085 5.250564 6.183842 4.216219 23 H 8.116480 6.194057 6.106298 6.892923 4.941195 24 H 6.907270 5.245381 5.324725 6.091333 3.985528 25 C 7.832168 6.126175 5.801211 7.046561 5.214119 26 H 7.814951 6.055721 5.539339 6.940159 5.341210 27 H 8.928395 7.205171 6.900034 8.099240 6.217557 28 C 7.531120 6.155319 5.882935 7.196124 5.390600 29 H 8.282829 6.990898 6.600335 8.047345 6.364591 30 H 7.926271 6.644323 6.541208 7.677551 5.735424 31 C 6.076367 4.769141 4.525968 5.841488 4.141821 32 C 5.936894 4.894305 4.378368 5.976264 4.755339 33 C 5.713939 4.929527 4.916750 6.034363 4.439803 34 C 4.556726 3.767577 3.185313 4.813898 4.072058 35 H 6.841308 5.739601 5.087790 6.778986 5.629398 36 C 4.267727 3.874598 4.014260 4.951566 3.715412 37 H 6.494425 5.786058 5.884906 6.862064 5.147501 38 C 3.455918 3.075601 2.928776 4.145875 3.430682 39 H 4.662775 3.916550 3.094591 4.831521 4.491479 40 H 4.139212 4.101112 4.495416 5.075622 3.914922 11 12 13 14 15 11 H 0.000000 12 H 1.804641 0.000000 13 C 2.169941 2.162584 0.000000 14 H 3.054889 2.341157 1.121461 0.000000 15 H 2.742802 3.057898 1.121860 1.802443 0.000000 16 C 2.545221 2.985580 1.516089 2.165238 2.164590 17 H 3.642190 3.796426 2.166410 2.359949 2.641707 18 H 2.468575 2.732939 2.164371 2.640494 3.080570 19 C 2.803970 3.966513 2.499345 3.436821 2.604134 20 H 2.259645 3.750813 2.537230 3.634329 2.460077 21 H 3.757111 4.811463 2.988026 3.798881 2.736458 22 C 3.543226 4.801555 3.789545 4.657337 4.085075 23 H 4.416152 5.415188 4.273297 4.957252 4.609295 24 H 3.183874 4.375349 3.892258 4.722302 4.427745 25 C 4.398354 5.936317 4.932053 5.910462 4.989492 26 H 4.640998 6.210752 4.928023 5.928861 4.731273 27 H 5.418507 6.869419 5.841305 6.746451 5.932780 28 C 4.381354 6.069170 5.529129 6.578126 5.646380 29 H 5.366355 7.103277 6.485530 7.557418 6.476571 30 H 4.682984 6.235737 5.968500 6.949574 6.271814 31 C 3.109040 4.877691 4.511159 5.597738 4.625231 32 C 3.856146 5.642676 5.205326 6.321191 5.019775 33 C 3.333520 4.947626 5.257264 6.273243 5.536284 34 C 3.392288 4.992143 4.748279 5.796754 4.468812 35 H 4.788639 6.573421 5.886268 7.004145 5.565608 36 C 2.763822 4.151010 4.871568 5.801233 5.159419 37 H 4.031430 5.491185 5.957872 6.918132 6.361755 38 C 2.754888 4.120469 4.524825 5.465498 4.526440 39 H 4.031157 5.486317 5.013810 6.010803 4.508288 40 H 3.075346 4.065021 5.234587 6.033012 5.682097 16 17 18 19 20 16 C 0.000000 17 H 1.121448 0.000000 18 H 1.121884 1.802398 0.000000 19 C 1.514864 2.165821 2.174996 0.000000 20 H 2.167319 3.052899 2.741536 1.124671 0.000000 21 H 2.164030 2.343415 3.058106 1.121769 1.804893 22 C 2.519439 3.019035 2.580063 1.513204 2.155301 23 H 2.816199 2.903786 2.845476 2.156288 3.083483 24 H 2.706085 3.382298 2.306649 2.165938 2.563631 25 C 3.865409 4.383700 4.032220 2.513723 2.685056 26 H 4.046466 4.504396 4.491962 2.545668 2.569300 27 H 4.623549 4.956115 4.715427 3.377599 3.745161 28 C 4.687110 5.438907 4.657899 3.451012 3.190785 29 H 5.686025 6.388719 5.742811 4.343439 4.029228 30 H 5.017229 5.753038 4.738416 4.002815 3.893513 31 C 4.000180 4.944286 4.016814 2.926956 2.281738 32 C 5.044339 5.986919 5.283800 3.898411 2.968143 33 C 4.958551 6.003296 4.708056 4.228462 3.526039 34 C 5.058916 6.062367 5.376577 4.235539 3.123906 35 H 5.636374 6.469152 5.985337 4.322341 3.501817 36 C 5.016633 6.133660 4.795072 4.615230 3.752225 37 H 5.491052 6.485847 5.058867 4.829867 4.310895 38 C 5.006546 6.097527 5.089193 4.571799 3.524631 39 H 5.491397 6.410572 5.979356 4.669852 3.565346 40 H 5.441227 6.549928 5.044650 5.289280 4.531020 21 22 23 24 25 21 H 0.000000 22 C 2.164067 0.000000 23 H 2.461170 1.121606 0.000000 24 H 3.096046 1.122382 1.805927 0.000000 25 C 2.810144 1.517164 2.164840 2.167857 0.000000 26 H 2.455376 2.173015 2.764865 3.043694 1.122173 27 H 3.517349 2.156997 2.279365 2.753693 1.122484 28 C 3.999413 2.558252 3.411295 2.592308 1.521452 29 H 4.700829 3.504900 4.243759 3.679380 2.159175 30 H 4.691123 2.842960 3.537093 2.500611 2.162835 31 C 3.666572 2.624009 3.716643 2.507454 2.237520 32 C 4.366439 3.968952 5.044601 4.066210 3.294126 33 C 5.115273 3.901022 4.951635 3.370057 3.678335 34 C 4.720428 4.769717 5.866487 4.805021 4.492273 35 H 4.556099 4.323699 5.302863 4.625377 3.337638 36 C 5.533405 4.733986 5.806796 4.187807 4.821891 37 H 5.759636 4.205940 5.138332 3.495938 3.977986 38 C 5.300235 5.097377 6.193807 4.831955 5.155680 39 H 4.945017 5.405154 6.451495 5.599297 5.099967 40 H 6.284219 5.369671 6.376669 4.656982 5.627309 26 27 28 29 30 26 H 0.000000 27 H 1.806067 0.000000 28 C 2.168979 2.135304 0.000000 29 H 2.460125 2.444580 1.124709 0.000000 30 H 3.093181 2.426790 1.123970 1.807014 0.000000 31 C 2.589422 3.230558 1.459591 2.294292 2.121283 32 C 3.134270 4.253101 2.482316 2.667475 3.355493 33 C 4.165846 4.522099 2.513709 3.159769 2.599138 34 C 4.244320 5.556314 3.893167 4.235976 4.671926 35 H 2.933984 4.149295 2.656150 2.429281 3.660055 36 C 5.148962 5.793216 3.904564 4.575688 4.085490 37 H 4.672830 4.619624 2.707516 3.312541 2.338133 38 C 5.169833 6.231345 4.468281 5.034389 4.965867 39 H 4.635951 6.152635 4.684419 4.914498 5.569076 40 H 6.065187 6.548085 4.715848 5.440544 4.694300 31 32 33 34 35 31 C 0.000000 32 C 1.610730 0.000000 33 C 1.602677 2.225933 0.000000 34 C 2.646109 1.581930 2.839262 0.000000 35 H 2.323690 1.074062 3.141190 2.329608 0.000000 36 C 2.638636 2.813921 1.555322 2.484838 3.870214 37 H 2.311945 3.145112 1.074438 3.901235 3.919897 38 C 3.060032 2.631276 2.623463 1.493011 3.606054 39 H 3.536486 2.320090 3.903168 1.071292 2.696775 40 H 3.539708 3.878411 2.289387 3.479705 4.928792 36 37 38 39 40 36 C 0.000000 37 H 2.302069 0.000000 38 C 1.483697 3.595712 0.000000 39 H 3.483980 4.962085 2.247771 0.000000 40 H 1.072495 2.652836 2.228838 4.416571 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6451632 0.4683247 0.3110818 Leave Link 202 at Thu May 7 15:45:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:45:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 545.458628878 ECS= 6.075750558 EG= 0.744170564 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 552.278550000 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.7184015083 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 Leave Link 301 at Thu May 7 15:45:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:45:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:45:49 2009, MaxMem= 157286400 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 Thu May 7 15:45:50 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.233177400781301 DIIS: error= 4.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.233177400781301 IErMin= 1 ErrMin= 4.74D-03 ErrMax= 4.74D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.69D-04 MaxDP=1.11D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.227930932970821 Delta-E= -0.005246467810 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.227930932970821 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.543D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.531D+00 0.153D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=6.62D-04 MaxDP=8.42D-03 DE=-5.25D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.226460564458193 Delta-E= -0.001470368513 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.226460564458193 IErMin= 3 ErrMin= 4.80D-04 ErrMax= 4.80D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.23D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: 0.272D+00-0.951D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D+00-0.947D+00 0.168D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=3.35D-03 DE=-1.47D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.226313278913608 Delta-E= -0.000147285545 Rises=F Damp=F DIIS: error= 9.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.226313278913608 IErMin= 4 ErrMin= 9.71D-05 ErrMax= 9.71D-05 EMaxC= 1.00D-01 BMatC= 8.92D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-01 0.276D+00-0.621D+00 0.142D+01 Coeff: -0.736D-01 0.276D+00-0.621D+00 0.142D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=6.00D-05 MaxDP=1.40D-03 DE=-1.47D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.226304573270909 Delta-E= -0.000008705643 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.226304573270909 IErMin= 5 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 8.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-02 0.260D-01-0.134D-01-0.419D+00 0.141D+01 Coeff: -0.853D-02 0.260D-01-0.134D-01-0.419D+00 0.141D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=7.36D-04 DE=-8.71D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.226302761120451 Delta-E= -0.000001812150 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.226302761120451 IErMin= 6 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.362D-01 0.629D-01 0.385D-01-0.706D+00 0.163D+01 Coeff: 0.104D-01-0.362D-01 0.629D-01 0.385D-01-0.706D+00 0.163D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=3.38D-04 DE=-1.81D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.226302283335372 Delta-E= -0.000000477785 Rises=F Damp=F DIIS: error= 8.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.226302283335372 IErMin= 7 ErrMin= 8.19D-06 ErrMax= 8.19D-06 EMaxC= 1.00D-01 BMatC= 7.13D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.157D-01-0.302D-01 0.463D-01 0.706D-01-0.637D+00 Coeff-Com: 0.154D+01 Coeff: -0.449D-02 0.157D-01-0.302D-01 0.463D-01 0.706D-01-0.637D+00 Coeff: 0.154D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=1.31D-04 DE=-4.78D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.226302159395914 Delta-E= -0.000000123939 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.226302159395914 IErMin= 8 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 7.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-03-0.206D-02 0.424D-02-0.121D-01 0.147D-01 0.778D-01 Coeff-Com: -0.633D+00 0.155D+01 Coeff: 0.579D-03-0.206D-02 0.424D-02-0.121D-01 0.147D-01 0.778D-01 Coeff: -0.633D+00 0.155D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=8.79D-05 DE=-1.24D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.226302109880976 Delta-E= -0.000000049515 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.226302109880976 IErMin= 9 ErrMin= 3.67D-06 ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.181D-03-0.253D-03-0.452D-03-0.245D-02 0.371D-01 Coeff-Com: -0.437D-01-0.766D+00 0.178D+01 Coeff: -0.552D-04 0.181D-03-0.253D-03-0.452D-03-0.245D-02 0.371D-01 Coeff: -0.437D-01-0.766D+00 0.178D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=8.18D-05 DE=-4.95D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.226302080003279 Delta-E= -0.000000029878 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.226302080003279 IErMin=10 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-04-0.280D-03 0.904D-03-0.200D-02-0.256D-02 0.226D-01 Coeff-Com: 0.329D-02-0.146D+00-0.479D+00 0.160D+01 Coeff: 0.365D-04-0.280D-03 0.904D-03-0.200D-02-0.256D-02 0.226D-01 Coeff: 0.329D-02-0.146D+00-0.479D+00 0.160D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=6.43D-05 DE=-2.99D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.226302067293773 Delta-E= -0.000000012710 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.226302067293773 IErMin=11 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 5.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.203D-04-0.189D-04 0.344D-03-0.973D-03 0.268D-02 Coeff-Com: 0.253D-01-0.468D-01-0.103D+00-0.181D+00 0.130D+01 Coeff: -0.140D-04 0.203D-04-0.189D-04 0.344D-03-0.973D-03 0.268D-02 Coeff: 0.253D-01-0.468D-01-0.103D+00-0.181D+00 0.130D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.16D-05 DE=-1.27D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.226302064249694 Delta-E= -0.000000003044 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.226302064249694 IErMin=12 ErrMin= 5.14D-07 ErrMax= 5.14D-07 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-04-0.270D-03 0.530D-03-0.110D-02 0.110D-02-0.256D-02 Coeff-Com: 0.102D-01 0.486D-03 0.290D-01-0.178D+00-0.158D+00 0.130D+01 Coeff: 0.793D-04-0.270D-03 0.530D-03-0.110D-02 0.110D-02-0.256D-02 Coeff: 0.102D-01 0.486D-03 0.290D-01-0.178D+00-0.158D+00 0.130D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=1.49D-05 DE=-3.04D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.226302063693538 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.226302063693538 IErMin=13 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 7.41D-12 BMatP= 4.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-05 0.213D-04-0.465D-04-0.197D-03 0.122D-02-0.267D-02 Coeff-Com: 0.533D-03 0.407D-02 0.107D-01-0.272D-02-0.934D-01-0.100D+00 Coeff-Com: 0.118D+01 Coeff: -0.437D-05 0.213D-04-0.465D-04-0.197D-03 0.122D-02-0.267D-02 Coeff: 0.533D-03 0.407D-02 0.107D-01-0.272D-02-0.934D-01-0.100D+00 Coeff: 0.118D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.77D-06 DE=-5.56D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.226302063639878 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.226302063639878 IErMin=14 ErrMin= 9.86D-08 ErrMax= 9.86D-08 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 7.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.534D-04 0.110D-03-0.207D-03 0.325D-03-0.475D-03 Coeff-Com: 0.222D-03 0.191D-02-0.671D-03-0.595D-03 0.182D-01-0.411D-01 Coeff-Com: -0.248D+00 0.127D+01 Coeff: 0.147D-04-0.534D-04 0.110D-03-0.207D-03 0.325D-03-0.475D-03 Coeff: 0.222D-03 0.191D-02-0.671D-03-0.595D-03 0.182D-01-0.411D-01 Coeff: -0.248D+00 0.127D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=9.00D-07 DE=-5.37D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.226302063636581 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.226302063636581 IErMin=15 ErrMin= 4.43D-08 ErrMax= 4.43D-08 EMaxC= 1.00D-01 BMatC= 8.17D-14 BMatP= 7.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-05-0.546D-05 0.899D-05-0.463D-04 0.157D-03-0.252D-03 Coeff-Com: 0.266D-03-0.758D-03 0.712D-03 0.436D-03-0.512D-02 0.722D-02 Coeff-Com: 0.605D-01-0.496D+00 0.143D+01 Coeff: 0.176D-05-0.546D-05 0.899D-05-0.463D-04 0.157D-03-0.252D-03 Coeff: 0.266D-03-0.758D-03 0.712D-03 0.436D-03-0.512D-02 0.722D-02 Coeff: 0.605D-01-0.496D+00 0.143D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.45D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.226302063633057 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.226302063633057 IErMin=16 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 8.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.35D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.519D-06 0.377D-05-0.212D-04 0.713D-04-0.133D-03 0.142D-03 Coeff-Com: 0.314D-03-0.585D-03-0.271D-03 0.229D-02-0.373D-02-0.231D-01 Coeff-Com: 0.201D+00-0.874D+00 0.170D+01 Coeff: -0.519D-06 0.377D-05-0.212D-04 0.713D-04-0.133D-03 0.142D-03 Coeff: 0.314D-03-0.585D-03-0.271D-03 0.229D-02-0.373D-02-0.231D-01 Coeff: 0.201D+00-0.874D+00 0.170D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=1.88D-07 DE=-3.52D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.55D-09 MaxDP=1.88D-07 DE=-3.52D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.226302063633 A.U. after 17 cycles Convg = 0.9553D-08 -V/T = 1.0016 KE=-1.429816747696D+02 PE=-1.077833563524D+03 EE= 5.813231388493D+02 Leave Link 502 at Thu May 7 15:45:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:45:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:45:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0824468970 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:45:50 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 3.230D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:45:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:45:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.797360751611 Leave Link 401 at Thu May 7 15:45:52 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:45:54 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000765 CU -0.001289 UV -0.001185 TOTAL -230.498209 ITN= 1 MaxIt= 64 E= -230.4949711612 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4994370486 DE=-4.47D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5006908290 DE=-1.25D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5010700661 DE=-3.79D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5012466558 DE=-1.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5013346092 DE=-8.80D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5013854522 DE=-5.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5014138567 DE=-2.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5014306593 DE=-1.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5014404143 DE=-9.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5014462182 DE=-5.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5014496452 DE=-3.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5014516933 DE=-2.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5014529158 DE=-1.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5014536511 DE=-7.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5014540944 DE=-4.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5014543634 DE=-2.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5014545273 DE=-1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5014546280 DE=-1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5014546902 DE=-6.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5014547289 DE=-3.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5014547532 DE=-2.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5014547687 DE=-1.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5014547785 DE=-9.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5442908702 ( 3) 0.7989043 ( 26) 0.2713340 ( 29)-0.2650740 ( 14)-0.2280266 ( 12) 0.1895620 ( 7)-0.1576910 ( 55)-0.1533314 ( 66)-0.1036495 ( 110)-0.0904338 ( 60) 0.0818545 ( 13) 0.0681550 ( 57) 0.0674616 ( 119)-0.0586955 ( 44) 0.0561536 ( 34)-0.0524196 ( 75) 0.0507391 ( 124)-0.0506235 ( 50)-0.0455661 ( 40)-0.0439086 ( 74)-0.0438461 ( 157) 0.0419821 ( 108) 0.0406716 ( 146) 0.0395571 ( 88) 0.0394161 ( 158) 0.0350122 ( 103) 0.0334182 ( 67)-0.0312256 ( 22) 0.0306548 ( 21)-0.0300071 ( 85)-0.0260224 ( 8) 0.0258713 ( 10)-0.0254457 ( 122) 0.0254033 ( 130) 0.0244068 ( 92) 0.0238712 ( 149) 0.0232483 ( 97)-0.0231266 ( 141) 0.0231263 ( 27) 0.0231068 ( 54)-0.0220415 ( 30)-0.0212197 ( 100)-0.0204126 ( 114) 0.0201158 ( 117)-0.0196102 ( 143) 0.0192320 ( 83) 0.0187002 ( 98)-0.0183938 ( 56)-0.0181528 ( 72)-0.0180815 ( 1)-0.0179832 ( ( 2) EIGENVALUE -230.5014547849 ( 2) 0.7831597 ( 8)-0.2646325 ( 5) 0.2275288 ( 35) 0.2272319 ( 61) 0.1699964 ( 51)-0.1502657 ( 24)-0.1438705 ( 79)-0.1318010 ( 28) 0.0976012 ( 46)-0.0893275 ( 90)-0.0885419 ( 42) 0.0877506 ( 63) 0.0847306 ( 107)-0.0828781 ( 59) 0.0810081 ( 38)-0.0789012 ( 36)-0.0758598 ( 4) 0.0648632 ( 37) 0.0629397 ( 25) 0.0615077 ( 16)-0.0539074 ( 105)-0.0535758 ( 120)-0.0520600 ( 53)-0.0447376 ( 134) 0.0446988 ( 23) 0.0437689 ( 112)-0.0435767 ( 48)-0.0416970 ( 62) 0.0408741 ( 150)-0.0393025 ( 129) 0.0374109 ( 118)-0.0340007 ( 32)-0.0326366 ( 126)-0.0326312 ( 58) 0.0317307 ( 128)-0.0310106 ( 125) 0.0297701 ( 174) 0.0292312 ( 93)-0.0281372 ( 64) 0.0278785 ( 132) 0.0277264 ( 170)-0.0276698 ( 15)-0.0272818 ( 65)-0.0261902 ( 47) 0.0261107 ( 26) 0.0248536 ( 172)-0.0246275 ( 165) 0.0238617 ( 137)-0.0237294 ( 145)-0.0226458 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.167252D+01 2 -0.224168D-01 0.187095D+01 3 0.336172D+00 0.527634D-01 0.990652D+00 4 0.209148D-01 0.125329D-02 0.192245D-01 0.102753D+01 5 0.461633D-01 -0.116392D-01 0.175917D-02 0.306114D+00 0.303016D+00 6 0.798218D-01 -0.553248D-02 0.400933D-01 -0.118185D-01 -0.102216D-02 6 6 0.135328D+00 Density Matrix for State 1 1 2 3 4 5 1 0.167661D+01 2 0.224168D-01 0.190076D+01 3 -0.336172D+00 -0.527634D-01 0.324190D+00 4 -0.209147D-01 -0.125327D-02 -0.192246D-01 0.170513D+01 5 -0.461632D-01 0.116392D-01 -0.175915D-02 -0.306114D+00 0.291071D+00 6 -0.798218D-01 0.553251D-02 -0.400932D-01 0.118185D-01 0.102218D-02 6 6 0.102237D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.167456D+01 2 0.378837D-08 0.188586D+01 3 -0.112227D-06 0.208666D-07 0.657421D+00 4 0.334136D-07 0.127513D-07 -0.526247D-07 0.136633D+01 5 0.273642D-07 0.739746D-08 0.997463D-08 0.216425D-07 0.297044D+00 6 0.148048D-07 0.153324D-07 0.519610D-08 -0.596575D-08 0.114734D-07 6 6 0.118783D+00 MCSCF converged. Leave Link 510 at Thu May 7 15:49:19 2009, MaxMem= 157286400 cpu: 204.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:49:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:49:20 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0428361 Derivative Coupling 0.0001540458 -0.0007077146 0.0008391466 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005870926 -0.0019403588 0.0028833492 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003663672 -0.0271498210 0.0375869308 0.0409153426 0.0394814275 -0.0019718154 -0.0398140324 -0.0101691695 -0.0411691011 -0.0217352324 -0.0163012207 -0.0439272391 -0.0043317273 0.0008504219 0.0010873922 0.0260836566 0.0449242318 0.0043623179 0.0029777555 -0.0014352440 0.0016377671 -0.0038580396 -0.0273129984 0.0378837852 0.0062961998 -0.0019311748 -0.0003367058 -0.0057345087 0.0016916207 0.0011241724 Unscaled Gradient Difference 0.0002781131 -0.0006271215 -0.0002082766 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026556765 -0.0007566460 0.0000301563 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0746751349 0.0319753516 0.0205448687 0.0204992933 -0.0532162475 0.0204966731 0.0172187813 -0.0047402421 -0.0640674689 0.0054625415 0.0158365099 0.0068005091 0.0087834698 -0.0152278704 0.0037338878 0.0143227282 0.0275893561 0.0136490619 0.0114535859 -0.0040367415 -0.0142138618 0.0073073384 -0.0034312068 0.0095034647 -0.0061650150 0.0031995025 0.0015930682 -0.0071413781 0.0034353555 0.0021379175 Gradient of iOther State 0.0004907366 0.0003619432 -0.0001893560 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0267421406 -0.0084388900 -0.0053694631 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1967375806 -0.0517949536 -0.0238413231 -0.0564190532 0.0984962472 0.0596866998 -0.0504697446 0.0902246214 0.0619583350 -0.0186058457 -0.0655735029 0.0274895758 -0.0008332040 0.0128592200 -0.0043610782 -0.0161584920 -0.0023105952 -0.0607850275 -0.0020496200 0.0012644168 0.0128012135 -0.0430444072 -0.0652564963 -0.0614324748 0.0087852773 -0.0036628443 -0.0041705726 0.0083089128 -0.0061691663 -0.0017865287 Gradient of iVec State. 0.0007688497 -0.0002651783 -0.0003976326 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0240864641 -0.0091955360 -0.0053393069 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1220624457 -0.0198196020 -0.0032964544 -0.0359197598 0.0452799997 0.0801833730 -0.0332509633 0.0854843793 -0.0021091340 -0.0131433042 -0.0497369930 0.0342900849 0.0079502658 -0.0023686504 -0.0006271904 -0.0018357638 0.0252787610 -0.0471359656 0.0094039659 -0.0027723247 -0.0014126483 -0.0357370689 -0.0686877031 -0.0519290101 0.0026202624 -0.0004633418 -0.0025775044 0.0011675347 -0.0027338108 0.0003513888 The angle between DerCp and UGrDif has cos= 0.119 and it is: 1.451 rad or : 83.16 degrees. The length**2 of DerCp is:0.0165 and GrDif is:0.0176 But the length of DerCp is:0.1284 and GrDif is:0.1325 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1284) and UGrDif(L=0.1325) is 83.16 degs Angle of Force (L=0.2231) and UGrDif(L=0.1325) is 116.39 degs Angle of Force (L=0.2231) and DerCp (L=0.1284) is 86.78 degs Projected Gradient of iVec State. 0.0009535122 -0.0006123407 -0.0007193173 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0219277184 -0.0094056536 -0.0058700597 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0646027495 0.0100307302 0.0053097377 -0.0279881757 -0.0033037256 0.0963529597 -0.0123359568 0.0837863028 -0.0435570973 -0.0047588889 -0.0344044727 0.0479690849 0.0155493596 -0.0142636696 0.0020404914 0.0041870148 0.0379023257 -0.0374588054 0.0176557404 -0.0056064928 -0.0126777451 -0.0293662046 -0.0660834041 -0.0518862048 -0.0033390004 0.0023726121 -0.0012855048 -0.0032324316 -0.0004122117 0.0017824607 Projected Ivec Gradient: RMS= 0.01810 MAX= 0.09635 Leave Link 1003 at Thu May 7 15:50:23 2009, MaxMem= 157286400 cpu: 63.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.122062446 RMS 0.020361889 Leave Link 716 at Thu May 7 15:50:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:50:24 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.572868574 ECS= 1.803562017 EG= 0.237964190 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.614394782 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8988166166 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 Leave Link 301 at Thu May 7 15:50:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:50:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:50:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:50:29 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.309621950837340 DIIS: error= 4.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.309621950837340 IErMin= 1 ErrMin= 4.79D-03 ErrMax= 4.79D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.51D-03 MaxDP=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.304578349930438 Delta-E= -0.005043600907 Rises=F Damp=F DIIS: error= 2.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.304578349930438 IErMin= 2 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: -0.560D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D+00 0.155D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.95D-03 MaxDP=9.15D-03 DE=-5.04D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.303112530030077 Delta-E= -0.001465819900 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.303112530030077 IErMin= 3 ErrMin= 4.62D-04 ErrMax= 4.62D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 2.17D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: 0.297D+00-0.101D+01 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.296D+00-0.100D+01 0.171D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=7.72D-04 MaxDP=3.23D-03 DE=-1.47D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.302971622308533 Delta-E= -0.000140907722 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.302971622308533 IErMin= 4 ErrMin= 9.29D-05 ErrMax= 9.29D-05 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D+00 0.431D+00-0.846D+00 0.154D+01 Coeff: -0.122D+00 0.431D+00-0.846D+00 0.154D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=1.37D-03 DE=-1.41D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.302964873887675 Delta-E= -0.000006748421 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.302964873887675 IErMin= 5 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 6.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01-0.693D-01 0.160D+00-0.612D+00 0.150D+01 Coeff: 0.186D-01-0.693D-01 0.160D+00-0.612D+00 0.150D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=6.26D-04 DE=-6.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.302963755569110 Delta-E= -0.000001118319 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.302963755569110 IErMin= 6 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 9.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.182D-02-0.144D-01 0.253D+00-0.111D+01 0.187D+01 Coeff: 0.135D-02-0.182D-02-0.144D-01 0.253D+00-0.111D+01 0.187D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=2.69D-04 DE=-1.12D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.302963502320196 Delta-E= -0.000000253249 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.302963502320196 IErMin= 7 ErrMin= 5.24D-06 ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.135D-01-0.163D-01-0.929D-01 0.580D+00-0.125D+01 Coeff-Com: 0.177D+01 Coeff: -0.433D-02 0.135D-01-0.163D-01-0.929D-01 0.580D+00-0.125D+01 Coeff: 0.177D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=8.66D-05 DE=-2.53D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.302963452281944 Delta-E= -0.000000050038 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.302963452281944 IErMin= 8 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 9.02D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-02-0.161D-01 0.218D-01 0.724D-01-0.531D+00 0.123D+01 Coeff-Com: -0.230D+01 0.252D+01 Coeff: 0.503D-02-0.161D-01 0.218D-01 0.724D-01-0.531D+00 0.123D+01 Coeff: -0.230D+01 0.252D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=8.68D-05 DE=-5.00D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.302963424050716 Delta-E= -0.000000028231 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.302963424050716 IErMin= 9 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 9.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.358D-02-0.545D-02-0.466D-02 0.790D-01-0.216D+00 Coeff-Com: 0.667D+00-0.149D+01 0.197D+01 Coeff: -0.111D-02 0.358D-02-0.545D-02-0.466D-02 0.790D-01-0.216D+00 Coeff: 0.667D+00-0.149D+01 0.197D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.80D-05 DE=-2.82D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.302963415177857 Delta-E= -0.000000008873 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.302963415177857 IErMin=10 ErrMin= 7.77D-07 ErrMax= 7.77D-07 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-04-0.334D-03 0.103D-02-0.112D-01 0.427D-01-0.821D-01 Coeff-Com: 0.400D-01 0.260D+00-0.986D+00 0.174D+01 Coeff: 0.856D-04-0.334D-03 0.103D-02-0.112D-01 0.427D-01-0.821D-01 Coeff: 0.400D-01 0.260D+00-0.986D+00 0.174D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=2.64D-05 DE=-8.87D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.302963413778173 Delta-E= -0.000000001400 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.302963413778173 IErMin=11 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 5.38D-12 BMatP= 5.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.640D-03 0.922D-03 0.276D-02-0.181D-01 0.405D-01 Coeff-Com: -0.471D-01-0.427D-02 0.188D+00-0.642D+00 0.148D+01 Coeff: 0.199D-03-0.640D-03 0.922D-03 0.276D-02-0.181D-01 0.405D-01 Coeff: -0.471D-01-0.427D-02 0.188D+00-0.642D+00 0.148D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=5.54D-06 DE=-1.40D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.302963413696602 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.302963413696602 IErMin=12 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 5.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.131D-03-0.807D-04-0.229D-02 0.110D-01-0.228D-01 Coeff-Com: 0.254D-01 0.161D-02-0.757D-01 0.238D+00-0.687D+00 0.151D+01 Coeff: -0.462D-04 0.131D-03-0.807D-04-0.229D-02 0.110D-01-0.228D-01 Coeff: 0.254D-01 0.161D-02-0.757D-01 0.238D+00-0.687D+00 0.151D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.00D-06 DE=-8.16D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.302963413691089 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.302963413691089 IErMin=13 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 6.60D-14 BMatP= 5.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-04-0.153D-03 0.212D-03 0.742D-03-0.465D-02 0.107D-01 Coeff-Com: -0.135D-01 0.357D-02 0.294D-01-0.104D+00 0.314D+00-0.943D+00 Coeff-Com: 0.171D+01 Coeff: 0.483D-04-0.153D-03 0.212D-03 0.742D-03-0.465D-02 0.107D-01 Coeff: -0.135D-01 0.357D-02 0.294D-01-0.104D+00 0.314D+00-0.943D+00 Coeff: 0.171D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=3.67D-07 DE=-5.51D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.302963413690222 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.87D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.302963413690222 IErMin=14 ErrMin= 8.87D-09 ErrMax= 8.87D-09 EMaxC= 1.00D-01 BMatC= 5.60D-15 BMatP= 6.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.610D-04-0.785D-04-0.382D-03 0.225D-02-0.519D-02 Coeff-Com: 0.704D-02-0.400D-02-0.905D-02 0.389D-01-0.119D+00 0.387D+00 Coeff-Com: -0.926D+00 0.163D+01 Coeff: -0.196D-04 0.610D-04-0.785D-04-0.382D-03 0.225D-02-0.519D-02 Coeff: 0.704D-02-0.400D-02-0.905D-02 0.389D-01-0.119D+00 0.387D+00 Coeff: -0.926D+00 0.163D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=9.48D-08 DE=-8.67D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.302963413690293 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.15D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.302963413690222 IErMin=15 ErrMin= 2.15D-09 ErrMax= 2.15D-09 EMaxC= 1.00D-01 BMatC= 4.08D-16 BMatP= 5.60D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-05-0.180D-04 0.266D-04 0.548D-04-0.418D-03 0.105D-02 Coeff-Com: -0.159D-02 0.147D-02 0.708D-03-0.631D-02 0.219D-01-0.801D-01 Coeff-Com: 0.230D+00-0.653D+00 0.149D+01 Coeff: 0.562D-05-0.180D-04 0.266D-04 0.548D-04-0.418D-03 0.105D-02 Coeff: -0.159D-02 0.147D-02 0.708D-03-0.631D-02 0.219D-01-0.801D-01 Coeff: 0.230D+00-0.653D+00 0.149D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=2.48D-08 DE= 7.11D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.59D-09 MaxDP=2.48D-08 DE= 7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.302963413690 A.U. after 16 cycles Convg = 0.4589D-08 -V/T = 1.0062 KE=-4.898240643064D+01 PE=-1.626068419930D+02 EE= 9.599339522074D+01 Leave Link 502 at Thu May 7 15:50:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:50:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.302963413690 ONIOM: gridpoint 2 method: high system: model energy: -230.501454784915 ONIOM: gridpoint 3 method: low system: real energy: 0.226302063633 ONIOM: extrapolated energy = -230.578116134972 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1288) and UGrDif(L=0.1320) is 83.08 degs Angle of Force (L=0.2190) and UGrDif(L=0.1320) is 115.88 degs Angle of Force (L=0.2190) and DerCp (L=0.1288) is 86.75 degs Conical Intersection: SCoef= 0.64899460 EDif= -0.04283609 (' Scaled Projected Gradient of iVec State. ') 0.0008164209 -0.0007287376 -0.0006127356 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0146735378 -0.0071558625 -0.0042281571 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0123464827 0.0271828661 0.0166679481 -0.0150337908 -0.0364128773 0.1091524996 -0.0017196713 0.0807882110 -0.0837343429 -0.0014234689 -0.0245678521 0.0520612067 0.0210219096 -0.0237752001 0.0043773569 0.0132292188 0.0553009938 -0.0289151129 0.0248227251 -0.0081338278 -0.0215528973 -0.0245028581 -0.0686028025 -0.0460467021 -0.0071684885 0.0043648035 -0.0002913383 -0.0077149417 0.0017402855 0.0031222749 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:50:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816421 0.000728738 0.000612736 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.014673538 0.007155862 0.004228157 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.012346483 -0.027182866 -0.016667948 32 6 0.015033791 0.036412877 -0.109152500 33 6 0.001719671 -0.080788211 0.083734343 34 6 0.001423469 0.024567852 -0.052061207 35 1 -0.021021910 0.023775200 -0.004377357 36 6 -0.013229219 -0.055300994 0.028915113 37 1 -0.024822725 0.008133828 0.021552897 38 6 0.024502858 0.068602802 0.046046702 39 1 0.007168489 -0.004364803 0.000291338 40 1 0.007714942 -0.001740286 -0.003122275 ------------------------------------------------------------------- Cartesian Forces: Max 0.109152500 RMS 0.019491615 Leave Link 716 at Thu May 7 15:50:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089151751 RMS 0.014284723 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.00524 0.00525 0.00541 0.00570 0.00702 Eigenvalues --- 0.00898 0.01090 0.01458 0.01546 0.01786 Eigenvalues --- 0.01850 0.02030 0.02150 0.02208 0.02407 Eigenvalues --- 0.02882 0.03161 0.03501 0.03610 0.03710 Eigenvalues --- 0.03734 0.03917 0.04200 0.04455 0.04825 Eigenvalues --- 0.04864 0.04899 0.04973 0.04981 0.04991 Eigenvalues --- 0.05027 0.05333 0.05782 0.06068 0.06560 Eigenvalues --- 0.07039 0.07114 0.07601 0.08159 0.08178 Eigenvalues --- 0.08310 0.08337 0.08401 0.08409 0.08685 Eigenvalues --- 0.08709 0.09144 0.09710 0.10004 0.10286 Eigenvalues --- 0.10800 0.12013 0.12086 0.12143 0.12217 Eigenvalues --- 0.12243 0.12336 0.12715 0.13450 0.13972 Eigenvalues --- 0.14572 0.15326 0.15987 0.16002 0.18345 Eigenvalues --- 0.20692 0.21246 0.21847 0.21898 0.21926 Eigenvalues --- 0.21945 0.23981 0.25064 0.26951 0.29780 Eigenvalues --- 0.29899 0.30040 0.30359 0.30424 0.30577 Eigenvalues --- 0.30640 0.30665 0.30764 0.31090 0.31091 Eigenvalues --- 0.31094 0.31095 0.31163 0.31164 0.31311 Eigenvalues --- 0.31313 0.31323 0.31324 0.31343 0.31345 Eigenvalues --- 0.31374 0.31375 0.31383 0.31385 0.31400 Eigenvalues --- 0.31401 0.31416 0.31417 0.35009 0.36477 Eigenvalues --- 0.36483 0.36486 0.36491 0.39877 0.41589 Eigenvalues --- 0.43315 0.45096 0.47927 17.221991000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 65.51 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02991828 RMS(Int)= 0.00077024 Iteration 2 RMS(Cart)= 0.00115685 RMS(Int)= 0.00036545 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00036545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 0.00000 0.00000 0.00000 0.00000 2.12405 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87945 0.00002 0.00000 -0.00040 -0.00038 2.87907 R4 2.79615 0.00059 0.00000 0.00182 0.00183 2.79798 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86753 -0.00044 0.00000 0.00012 0.00011 2.86763 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12100 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.85992 -0.00117 0.00000 -0.00034 -0.00033 2.85959 R11 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R13 2.86319 -0.00048 0.00000 0.00028 0.00027 2.86346 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R15 2.12001 -0.00001 0.00000 0.00000 0.00000 2.12000 R16 2.86499 -0.00125 0.00000 -0.00032 -0.00032 2.86467 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12005 0.00001 0.00000 0.00000 0.00000 2.12006 R19 2.86268 -0.00028 0.00000 0.00002 -0.00001 2.86267 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 R22 2.85954 -0.00111 0.00000 -0.00046 -0.00045 2.85909 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86702 -0.00020 0.00000 -0.00008 -0.00010 2.86693 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87513 0.00027 0.00000 -0.00044 -0.00043 2.87469 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 R31 2.75823 0.01522 0.00000 0.03597 0.03598 2.79421 R32 3.04384 -0.07243 0.00000 -0.03067 -0.03104 3.01279 R33 3.02862 -0.07346 0.00000 -0.01886 -0.01914 3.00948 R34 2.98942 -0.02721 0.00000 0.07940 0.07928 3.06870 R35 2.02968 -0.00374 0.00000 0.00059 0.00059 2.03027 R36 2.93913 -0.01455 0.00000 0.08737 0.08739 3.02652 R37 2.03039 -0.00347 0.00000 0.00054 0.00054 2.03093 R38 2.82138 -0.08317 0.00000 0.02380 0.02419 2.84557 R39 2.02445 0.00177 0.00000 -0.00252 -0.00252 2.02192 R40 2.80378 -0.08915 0.00000 0.02144 0.02188 2.82566 R41 2.02672 0.00131 0.00000 -0.00232 -0.00232 2.02440 A1 1.86464 0.00038 0.00000 0.00126 0.00125 1.86589 A2 1.89420 -0.00115 0.00000 -0.00152 -0.00148 1.89272 A3 1.92094 -0.00038 0.00000 -0.00074 -0.00075 1.92019 A4 1.88228 -0.00059 0.00000 0.00162 0.00163 1.88390 A5 1.89974 -0.00145 0.00000 0.00071 0.00076 1.90050 A6 1.99720 0.00304 0.00000 -0.00112 -0.00120 1.99601 A7 1.90682 -0.00033 0.00000 0.00006 0.00008 1.90690 A8 1.87106 0.00005 0.00000 0.00077 0.00078 1.87184 A9 1.99911 0.00045 0.00000 -0.00171 -0.00177 1.99734 A10 1.86854 0.00007 0.00000 0.00028 0.00027 1.86881 A11 1.91979 0.00042 0.00000 0.00037 0.00036 1.92014 A12 1.89353 -0.00069 0.00000 0.00037 0.00042 1.89395 A13 1.91446 -0.00005 0.00000 0.00010 0.00012 1.91457 A14 1.90398 -0.00021 0.00000 -0.00111 -0.00104 1.90294 A15 1.95932 0.00044 0.00000 0.00211 0.00197 1.96129 A16 1.87033 0.00007 0.00000 -0.00021 -0.00023 1.87010 A17 1.91629 -0.00030 0.00000 -0.00023 -0.00018 1.91611 A18 1.89720 0.00004 0.00000 -0.00078 -0.00075 1.89645 A19 1.89918 -0.00013 0.00000 0.00143 0.00139 1.90057 A20 1.91008 0.00050 0.00000 -0.00111 -0.00113 1.90895 A21 1.96447 -0.00061 0.00000 -0.00041 -0.00031 1.96415 A22 1.86571 -0.00009 0.00000 -0.00021 -0.00019 1.86552 A23 1.91440 0.00026 0.00000 0.00141 0.00135 1.91576 A24 1.90739 0.00010 0.00000 -0.00110 -0.00111 1.90628 A25 1.91104 0.00046 0.00000 -0.00140 -0.00133 1.90971 A26 1.92479 0.00063 0.00000 0.00143 0.00145 1.92624 A27 1.94116 -0.00184 0.00000 0.00068 0.00052 1.94168 A28 1.86621 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1.87054 A47 1.90824 -0.00054 0.00000 0.00075 0.00082 1.90906 A48 1.91152 -0.00022 0.00000 -0.00112 -0.00110 1.91042 A49 1.91872 0.00036 0.00000 -0.00029 -0.00030 1.91842 A50 1.89683 -0.00105 0.00000 0.00176 0.00183 1.89866 A51 2.00164 0.00116 0.00000 -0.00342 -0.00354 1.99810 A52 1.87003 0.00017 0.00000 0.00082 0.00080 1.87083 A53 1.90820 -0.00052 0.00000 -0.00104 -0.00101 1.90719 A54 1.86325 -0.00019 0.00000 0.00255 0.00259 1.86585 A55 1.89255 -0.00111 0.00000 0.00088 0.00092 1.89347 A56 1.89816 -0.00125 0.00000 -0.00036 -0.00032 1.89784 A57 1.69751 0.00370 0.00000 -0.00359 -0.00372 1.69379 A58 1.86660 0.00054 0.00000 0.00182 0.00180 1.86840 A59 2.17617 -0.00184 0.00000 0.00054 0.00061 2.17679 A60 1.91466 0.00000 0.00000 0.00013 0.00012 1.91477 A61 1.88139 0.01908 0.00000 -0.01807 -0.02015 1.86124 A62 1.92433 0.01397 0.00000 -0.04334 -0.04405 1.88028 A63 1.53045 -0.06729 0.00000 -0.07921 -0.08176 1.44869 A64 1.95390 0.01921 0.00000 -0.00350 -0.00446 1.94944 A65 2.06838 -0.01440 0.00000 0.00378 0.00401 2.07239 A66 2.11899 -0.00787 0.00000 -0.01063 -0.01000 2.10899 A67 1.97808 0.01933 0.00000 -0.00692 -0.00847 1.96961 A68 2.06122 -0.01298 0.00000 0.01362 0.01380 2.07502 A69 2.11350 -0.00877 0.00000 -0.02520 -0.02457 2.08893 A70 2.05336 -0.00243 0.00000 -0.01541 -0.01605 2.03731 A71 2.10737 -0.00026 0.00000 -0.00070 -0.00045 2.10692 A72 2.12215 0.00288 0.00000 0.01651 0.01676 2.13892 A73 2.08306 -0.00412 0.00000 -0.02428 -0.02486 2.05820 A74 2.09576 -0.00001 0.00000 0.00891 0.00906 2.10482 A75 2.10344 0.00447 0.00000 0.01637 0.01653 2.11997 A76 2.15650 0.01019 0.00000 0.01351 0.01341 2.16991 A77 2.15089 0.00994 0.00000 0.01278 0.01277 2.16366 A78 1.97539 -0.02043 0.00000 -0.02685 -0.02692 1.94847 D1 2.99911 -0.00018 0.00000 -0.00338 -0.00337 2.99574 D2 0.98001 -0.00012 0.00000 -0.00414 -0.00415 0.97586 D3 -1.12173 0.00044 0.00000 -0.00409 -0.00413 -1.12586 D4 0.98513 0.00028 0.00000 -0.00492 -0.00493 0.98020 D5 -1.03397 0.00034 0.00000 -0.00569 -0.00571 -1.03968 D6 -3.13572 0.00089 0.00000 -0.00563 -0.00568 -3.14140 D7 -1.13136 0.00058 0.00000 -0.00628 -0.00631 -1.13767 D8 3.13272 0.00064 0.00000 -0.00705 -0.00708 3.12564 D9 1.03098 0.00119 0.00000 -0.00699 -0.00706 1.02392 D10 0.13761 -0.00545 0.00000 -0.00663 -0.00677 0.13085 D11 -2.97110 0.00672 0.00000 0.01613 0.01620 -2.95490 D12 2.17569 -0.00605 0.00000 -0.00512 -0.00524 2.17046 D13 -0.93302 0.00612 0.00000 0.01765 0.01773 -0.91529 D14 -2.00064 -0.00584 0.00000 -0.00326 -0.00339 -2.00403 D15 1.17383 0.00632 0.00000 0.01950 0.01958 1.19341 D16 0.37706 -0.00001 0.00000 0.00001 0.00001 0.37707 D17 2.42078 -0.00008 0.00000 -0.00082 -0.00081 2.41998 D18 -1.75841 0.00011 0.00000 -0.00121 -0.00119 -1.75960 D19 2.53247 0.00022 0.00000 -0.00088 -0.00091 2.53155 D20 -1.70700 0.00015 0.00000 -0.00172 -0.00173 -1.70872 D21 0.39699 0.00034 0.00000 -0.00211 -0.00211 0.39488 D22 -1.71218 0.00014 0.00000 -0.00013 -0.00015 -1.71233 D23 0.33154 0.00007 0.00000 -0.00096 -0.00096 0.33058 D24 2.43553 0.00026 0.00000 -0.00135 -0.00135 2.43418 D25 0.91345 0.00014 0.00000 0.00512 0.00508 0.91853 D26 -1.11949 0.00004 0.00000 0.00517 0.00515 -1.11434 D27 3.03920 -0.00002 0.00000 0.00764 0.00757 3.04677 D28 -1.22098 0.00011 0.00000 0.00371 0.00371 -1.21727 D29 3.02926 0.00002 0.00000 0.00376 0.00378 3.03304 D30 0.90476 -0.00005 0.00000 0.00623 0.00620 0.91096 D31 3.02136 0.00018 0.00000 0.00453 0.00452 3.02588 D32 0.98842 0.00009 0.00000 0.00459 0.00459 0.99300 D33 -1.13608 0.00002 0.00000 0.00705 0.00701 -1.12907 D34 1.53968 0.00051 0.00000 -0.01220 -0.01217 1.52751 D35 -0.50920 0.00021 0.00000 -0.01115 -0.01115 -0.52035 D36 -2.63019 0.00071 0.00000 -0.01436 -0.01432 -2.64451 D37 -2.62642 0.00012 0.00000 -0.00966 -0.00965 -2.63607 D38 1.60788 -0.00018 0.00000 -0.00861 -0.00862 1.59926 D39 -0.51310 0.00032 0.00000 -0.01182 -0.01180 -0.52490 D40 -0.58634 0.00022 0.00000 -0.00974 -0.00974 -0.59609 D41 -2.63522 -0.00008 0.00000 -0.00869 -0.00872 -2.64394 D42 1.52698 0.00042 0.00000 -0.01190 -0.01189 1.51508 D43 -2.75320 -0.00009 0.00000 0.00972 0.00968 -2.74352 D44 -0.71343 0.00014 0.00000 0.00881 0.00879 -0.70464 D45 1.41474 -0.00010 0.00000 0.01086 0.01079 1.42553 D46 -0.63938 -0.00013 0.00000 0.00752 0.00750 -0.63188 D47 1.40039 0.00010 0.00000 0.00661 0.00661 1.40700 D48 -2.75462 -0.00014 0.00000 0.00866 0.00861 -2.74601 D49 1.39976 0.00016 0.00000 0.00652 0.00652 1.40628 D50 -2.84365 0.00039 0.00000 0.00560 0.00563 -2.83802 D51 -0.71548 0.00016 0.00000 0.00765 0.00763 -0.70785 D52 -0.50724 0.00032 0.00000 -0.00457 -0.00454 -0.51178 D53 1.53281 0.00048 0.00000 -0.00447 -0.00446 1.52835 D54 -2.61996 0.00070 0.00000 -0.00475 -0.00469 -2.62466 D55 -2.62210 0.00008 0.00000 -0.00363 -0.00362 -2.62572 D56 -0.58205 0.00023 0.00000 -0.00353 -0.00354 -0.58558 D57 1.54836 0.00045 0.00000 -0.00381 -0.00377 1.54459 D58 1.61167 -0.00016 0.00000 -0.00268 -0.00270 1.60897 D59 -2.63146 0.00000 0.00000 -0.00258 -0.00261 -2.63408 D60 -0.50105 0.00021 0.00000 -0.00286 -0.00285 -0.50391 D61 -1.15423 0.00019 0.00000 0.00004 -0.00002 -1.15424 D62 0.88785 -0.00001 0.00000 -0.00024 -0.00027 0.88759 D63 3.01471 0.00021 0.00000 -0.00227 -0.00235 3.01236 D64 3.00815 0.00027 0.00000 -0.00008 -0.00009 3.00805 D65 -1.23296 0.00007 0.00000 -0.00035 -0.00034 -1.23330 D66 0.89389 0.00029 0.00000 -0.00238 -0.00243 0.89147 D67 0.97505 0.00012 0.00000 -0.00018 -0.00018 0.97487 D68 3.01713 -0.00008 0.00000 -0.00046 -0.00043 3.01670 D69 -1.13920 0.00014 0.00000 -0.00249 -0.00252 -1.14172 D70 0.42568 0.00036 0.00000 0.01213 0.01213 0.43782 D71 2.46732 0.00016 0.00000 0.01397 0.01399 2.48131 D72 -1.73258 -0.00009 0.00000 0.01628 0.01632 -1.71626 D73 -1.68461 0.00020 0.00000 0.00953 0.00952 -1.67509 D74 0.35702 0.00000 0.00000 0.01137 0.01137 0.36840 D75 2.44031 -0.00025 0.00000 0.01368 0.01370 2.45401 D76 2.55373 0.00040 0.00000 0.00981 0.00978 2.56351 D77 -1.68783 0.00020 0.00000 0.01165 0.01164 -1.67619 D78 0.39546 -0.00005 0.00000 0.01396 0.01397 0.40943 D79 3.14118 0.00115 0.00000 -0.00883 -0.00889 3.13230 D80 -1.11816 0.00053 0.00000 -0.00640 -0.00643 -1.12459 D81 0.86652 0.00174 0.00000 -0.00789 -0.00798 0.85855 D82 0.97732 0.00024 0.00000 -0.00512 -0.00512 0.97220 D83 3.00116 -0.00038 0.00000 -0.00268 -0.00266 2.99850 D84 -1.29735 0.00084 0.00000 -0.00418 -0.00421 -1.30155 D85 -1.04006 0.00041 0.00000 -0.00691 -0.00693 -1.04699 D86 0.98378 -0.00022 0.00000 -0.00448 -0.00447 0.97931 D87 2.96847 0.00100 0.00000 -0.00597 -0.00602 2.96245 D88 1.92922 0.03201 0.00000 0.05672 0.05679 1.98602 D89 -2.70980 -0.03108 0.00000 -0.05436 -0.05448 -2.76428 D90 -0.13750 0.03126 0.00000 0.05834 0.05844 -0.07905 D91 1.50666 -0.03182 0.00000 -0.05274 -0.05282 1.45384 D92 -2.38262 0.03227 0.00000 0.05477 0.05483 -2.32779 D93 -0.73846 -0.03081 0.00000 -0.05631 -0.05644 -0.79490 D94 -3.04660 0.01678 0.00000 0.00384 0.00415 -3.04245 D95 -0.44381 0.00960 0.00000 -0.01753 -0.01689 -0.46071 D96 1.30721 0.02264 0.00000 0.07683 0.07520 1.38241 D97 -2.37319 0.01546 0.00000 0.05546 0.05416 -2.31903 D98 3.12337 -0.01864 0.00000 -0.03979 -0.04106 3.08231 D99 0.50150 -0.01196 0.00000 0.00197 0.00091 0.50241 D100 -1.27263 -0.02239 0.00000 -0.09221 -0.09062 -1.36325 D101 2.38868 -0.01571 0.00000 -0.05045 -0.04865 2.34004 D102 -0.74920 -0.03305 0.00000 -0.03654 -0.03641 -0.78561 D103 2.36640 -0.02471 0.00000 -0.01933 -0.01916 2.34724 D104 2.94901 -0.02370 0.00000 -0.01961 -0.01984 2.92916 D105 -0.21858 -0.01536 0.00000 -0.00241 -0.00259 -0.22118 D106 0.66910 0.03195 0.00000 0.06268 0.06234 0.73145 D107 -2.42652 0.02339 0.00000 0.03739 0.03725 -2.38928 D108 -3.00955 0.02402 0.00000 0.03261 0.03277 -2.97678 D109 0.17801 0.01546 0.00000 0.00732 0.00768 0.18569 D110 3.08540 0.00086 0.00000 -0.00996 -0.00985 3.07555 D111 -0.08611 -0.00975 0.00000 -0.03008 -0.02976 -0.11586 D112 -0.02996 -0.00751 0.00000 -0.02705 -0.02716 -0.05712 D113 3.08172 -0.01812 0.00000 -0.04716 -0.04707 3.03465 D114 -3.04233 -0.00170 0.00000 -0.00575 -0.00545 -3.04778 D115 0.12907 0.00887 0.00000 0.01427 0.01435 0.14342 D116 0.05309 0.00678 0.00000 0.01945 0.01966 0.07275 D117 -3.05870 0.01734 0.00000 0.03947 0.03947 -3.01924 Item Value Threshold Converged? Maximum Force 0.089152 0.000450 NO RMS Force 0.014285 0.000300 NO Maximum Displacement 0.220045 0.001800 NO RMS Displacement 0.029972 0.001200 NO Predicted change in Energy=-2.115298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:50:29 2009, MaxMem= 157286400 cpu: 0.3 (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 2.434784 4.470143 1.344279 2 1 0 2.051559 3.640204 1.998271 3 1 0 1.548558 4.885969 0.790486 4 6 0 3.391039 3.873609 0.319147 5 1 0 3.663023 4.659380 -0.434442 6 1 0 2.831572 3.070078 -0.229819 7 6 0 4.648441 3.265813 0.912687 8 1 0 4.473886 3.014818 1.992633 9 1 0 4.875361 2.304025 0.382116 10 6 0 5.845963 4.182317 0.786910 11 1 0 5.579644 5.189712 1.210140 12 1 0 6.083597 4.337322 -0.298416 13 6 0 7.071002 3.637487 1.492956 14 1 0 7.637242 2.967847 0.793935 15 1 0 6.768078 3.009368 2.371744 16 6 0 7.978528 4.757566 1.961812 17 1 0 9.021422 4.365787 2.090368 18 1 0 8.025008 5.554325 1.173370 19 6 0 7.491741 5.341573 3.272069 20 1 0 6.374070 5.235306 3.338422 21 1 0 7.926468 4.757250 4.125266 22 6 0 7.850049 6.803444 3.425721 23 1 0 8.964908 6.900486 3.501033 24 1 0 7.529464 7.367038 2.509572 25 6 0 7.206737 7.423831 4.651648 26 1 0 6.992508 6.629165 5.414463 27 1 0 7.932981 8.142584 5.116334 28 6 0 5.932137 8.204260 4.368021 29 1 0 5.537951 8.609073 5.340500 30 1 0 6.186185 9.088154 3.721882 31 6 0 5.262081 7.167635 3.553905 32 6 0 3.987568 6.688754 4.383415 33 6 0 4.163386 7.890973 2.656208 34 6 0 3.238942 5.439244 3.665579 35 1 0 4.003814 6.779803 5.453801 36 6 0 3.417623 6.886512 1.656253 37 1 0 4.322564 8.912769 2.363590 38 6 0 3.024582 5.541713 2.178628 39 1 0 2.927158 4.588675 4.234902 40 1 0 3.227441 7.169344 0.640651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123996 0.000000 3 H 1.124720 1.806568 0.000000 4 C 1.523539 2.160589 2.154477 0.000000 5 H 2.169845 3.090895 2.454130 1.122189 0.000000 6 H 2.143690 2.428549 2.446346 1.122510 1.805287 7 C 2.556748 2.839447 3.499874 1.517486 2.174358 8 H 2.587716 2.501761 3.674767 2.170400 3.041838 9 H 3.402094 3.517271 4.230937 2.161197 2.772044 10 C 3.468378 4.019799 4.354634 2.518085 2.546472 11 H 3.228919 3.933130 4.064238 2.704808 2.580569 12 H 4.003738 4.692342 4.696094 2.801121 2.445690 13 C 4.712742 5.044815 5.705223 3.869846 4.046412 14 H 5.442917 5.753464 6.383673 4.367616 4.490502 15 H 4.686895 4.773153 5.767617 4.045301 4.498732 16 C 5.585432 6.031483 6.537049 4.952249 4.937130 17 H 6.629580 7.008134 7.602893 5.922894 5.930708 18 H 5.696952 6.326644 6.522094 5.002816 4.734226 19 C 5.481658 5.840616 6.456567 5.262169 5.372401 20 H 4.481077 4.798380 5.468051 4.457432 4.681448 21 H 6.162379 6.347161 7.198269 5.986441 6.243194 22 C 6.253142 6.757676 7.094362 6.173937 6.085150 23 H 7.293879 7.789873 8.149086 7.096083 6.972840 24 H 5.975422 6.645161 6.699418 5.841965 5.563091 25 C 6.514177 6.923302 7.305088 6.777476 6.787371 26 H 6.480789 6.709489 7.352313 6.820990 7.012504 27 H 7.612187 8.036471 8.371342 7.865518 7.821532 28 C 5.942905 6.442453 6.559389 6.450200 6.385820 29 H 6.536832 6.929292 7.104885 7.228266 7.243299 30 H 6.407186 7.053094 6.910791 6.825168 6.576884 31 C 4.489156 5.016993 5.160692 4.981472 4.975463 32 C 4.070592 4.327898 4.701909 4.979875 5.237884 33 C 4.051086 4.791840 4.398670 4.711431 4.499519 34 C 2.640882 2.725131 3.380780 3.697695 4.195021 35 H 4.968356 5.060541 5.600126 5.931789 6.267674 36 C 2.627192 3.538591 2.871434 3.296384 3.064530 37 H 4.933521 5.752466 5.136622 5.517301 5.133740 38 C 1.480628 2.143604 2.129691 2.524782 2.830945 39 H 2.934652 2.582400 3.721952 4.007448 4.727501 40 H 2.899842 3.959882 2.838116 3.315418 2.765045 6 7 8 9 10 6 H 0.000000 7 C 2.155143 0.000000 8 H 2.763972 1.122387 0.000000 9 H 2.266799 1.121622 1.805596 0.000000 10 C 3.370069 1.513228 2.167814 2.152651 0.000000 11 H 3.757423 2.158009 2.562257 3.083639 1.124675 12 H 3.490885 2.162076 3.096626 2.461149 1.121797 13 C 4.611146 2.518661 2.717058 2.798737 1.515275 14 H 4.914569 3.005964 3.383180 2.870234 2.164178 15 H 4.718887 2.586015 2.325311 2.835227 2.176650 16 C 5.843116 3.796770 3.914158 4.259688 2.501827 17 H 6.736198 4.660455 4.744971 4.935464 3.437470 18 H 5.925555 4.087352 4.441932 4.594651 2.603842 19 C 6.256203 4.237902 4.019725 4.942062 3.198198 20 H 5.474471 3.569437 3.217516 4.424735 2.810319 21 H 6.911677 4.826024 4.416391 5.416525 3.975383 22 C 7.244729 5.392631 5.273130 6.193309 4.224925 23 H 8.136896 6.208242 6.127231 6.897789 4.948002 24 H 6.930967 5.260264 5.342808 6.099544 3.993017 25 C 7.869304 6.149294 5.829085 7.062339 5.224492 26 H 7.863740 6.088742 5.578161 6.965176 5.358720 27 H 8.963037 7.227845 6.929418 8.114841 6.227622 28 C 7.557344 6.162423 5.890608 7.198402 5.385889 29 H 8.308634 6.996226 6.605765 8.048493 6.358162 30 H 7.942707 6.644989 6.542758 7.674419 5.726871 31 C 6.083906 4.751505 4.506075 5.819322 4.112092 32 C 5.976041 4.919271 4.410232 6.002035 4.761376 33 C 5.774418 4.966613 4.930886 6.073911 4.481012 34 C 4.577446 3.780066 3.194006 4.825826 4.082053 35 H 6.887652 5.778009 5.135734 6.820131 5.649807 36 C 4.297196 3.895801 4.027265 4.974698 3.737013 37 H 6.563982 5.839471 5.911543 6.921512 5.213812 38 C 3.456420 3.069078 2.918951 4.139500 3.427102 39 H 4.716885 3.968613 3.145975 4.884576 4.535768 40 H 4.209325 4.163028 4.543300 5.143328 3.974969 11 12 13 14 15 11 H 0.000000 12 H 1.804516 0.000000 13 C 2.171068 2.161886 0.000000 14 H 3.056734 2.341475 1.121461 0.000000 15 H 2.741460 3.059695 1.121858 1.801847 0.000000 16 C 2.550766 2.979261 1.515917 2.164140 2.165508 17 H 3.646846 3.786544 2.165978 2.356041 2.645109 18 H 2.472671 2.723294 2.164840 2.642764 3.081036 19 C 2.816155 3.967336 2.499235 3.434660 2.602585 20 H 2.272174 3.757304 2.538599 3.634747 2.458558 21 H 3.767303 4.810559 2.985757 3.792543 2.733458 22 C 3.559167 4.803260 3.790222 4.656542 4.083692 23 H 4.431134 5.413647 4.273923 4.955474 4.608921 24 H 3.198604 4.376586 3.892717 4.723124 4.425832 25 C 4.413921 5.940633 4.932764 5.909575 4.987771 26 H 4.663105 6.222190 4.933003 5.930448 4.734072 27 H 5.432863 6.871663 5.845321 6.748963 5.936302 28 C 4.379950 6.062324 5.515290 6.565172 5.627683 29 H 5.362242 7.095277 6.470743 7.543322 6.456270 30 H 4.677028 6.224446 5.954896 6.938054 6.254047 31 C 3.083222 4.850354 4.470084 5.558511 4.577850 32 C 3.853765 5.642881 5.212729 6.328478 5.031494 33 C 3.375457 5.004542 5.282001 6.306576 5.540344 34 C 3.401519 5.001954 4.759339 5.805100 4.475836 35 H 4.797947 6.586290 5.913551 7.031868 5.599679 36 C 2.784328 4.174508 4.891831 5.822776 5.173947 37 H 4.095345 5.578730 6.011698 6.985199 6.389894 38 C 2.755035 4.116293 4.524349 5.460658 4.523696 39 H 4.067691 5.529670 5.059097 6.054108 4.551728 40 H 3.126678 4.130354 5.288988 6.092817 5.730462 16 17 18 19 20 16 C 0.000000 17 H 1.121448 0.000000 18 H 1.121886 1.801763 0.000000 19 C 1.514860 2.165294 2.175816 0.000000 20 H 2.167389 3.053224 2.741317 1.124671 0.000000 21 H 2.164081 2.343710 3.059204 1.121769 1.804883 22 C 2.518959 3.016198 2.581471 1.512965 2.155271 23 H 2.816781 2.901356 2.848434 2.157048 3.084106 24 H 2.703894 3.377747 2.305846 2.164563 2.562462 25 C 3.865210 4.382336 4.032746 2.514014 2.684686 26 H 4.049187 4.504329 4.495354 2.548917 2.575900 27 H 4.627249 4.960380 4.717470 3.382554 3.747459 28 C 4.675174 5.428191 4.648447 3.439252 3.173337 29 H 5.675038 6.379922 5.734275 4.332697 4.011199 30 H 5.006429 5.744663 4.729073 3.992954 3.876439 31 C 3.965133 4.911714 3.987917 2.895742 2.239832 32 C 5.051872 5.999494 5.281310 3.915254 2.983272 33 C 4.985553 6.028899 4.750879 4.237532 3.522089 34 C 5.082439 6.088569 5.397294 4.272083 3.158742 35 H 5.664078 6.505117 5.999491 4.358222 3.532480 36 C 5.042582 6.159957 4.820363 4.647165 3.781105 37 H 5.549163 6.544383 5.138468 4.860294 4.322350 38 C 5.020306 6.111684 5.100487 4.603388 3.557819 39 H 5.541822 6.464422 6.024411 4.725391 3.619807 40 H 5.489532 6.597865 5.090061 5.333794 4.573810 21 22 23 24 25 21 H 0.000000 22 C 2.163820 0.000000 23 H 2.462009 1.121606 0.000000 24 H 3.095008 1.122382 1.805870 0.000000 25 C 2.811716 1.517112 2.165403 2.166996 0.000000 26 H 2.457311 2.172751 2.761375 3.044860 1.122173 27 H 3.527428 2.158321 2.284049 2.749456 1.122484 28 C 3.989757 2.555113 3.413092 2.589638 1.521223 29 H 4.692372 3.503209 4.248170 3.677353 2.159667 30 H 4.684873 2.841840 3.543440 2.497265 2.162397 31 C 3.638045 2.616609 3.712828 2.504279 2.247746 32 C 4.394574 3.981092 5.059382 4.064035 3.312905 33 C 5.112645 3.919994 4.974878 3.409764 3.669059 34 C 4.759131 4.814653 5.911767 4.843689 4.544702 35 H 4.609007 4.348240 5.332947 4.630717 3.364065 36 C 5.564123 4.773292 5.846006 4.226854 4.859886 37 H 5.775809 4.245058 5.185983 3.562976 3.971221 38 C 5.332286 5.141239 6.235583 4.871888 5.210434 39 H 5.003352 5.458464 6.506724 5.645997 5.150396 40 H 6.327843 5.409159 6.416587 4.694608 5.655763 26 27 28 29 30 26 H 0.000000 27 H 1.806601 0.000000 28 C 2.168029 2.137090 0.000000 29 H 2.457894 2.450312 1.124710 0.000000 30 H 3.092185 2.426910 1.123968 1.808217 0.000000 31 C 2.597307 3.244290 1.478631 2.312092 2.137891 32 C 3.177464 4.268147 2.465429 2.647135 3.320943 33 C 4.147778 4.508367 2.481317 3.100084 2.580818 34 C 4.308570 5.607740 3.923269 4.258946 4.690838 35 H 2.992747 4.172458 2.631810 2.390113 3.618117 36 C 5.193282 5.825662 3.925929 4.586576 4.096216 37 H 4.653093 4.604985 2.666543 3.229766 2.312747 38 C 5.234274 6.283871 4.509598 5.071801 4.995459 39 H 4.699153 6.202052 4.703198 4.919572 5.579405 40 H 6.103835 6.566661 4.720139 5.431376 4.682946 31 32 33 34 35 31 C 0.000000 32 C 1.594302 0.000000 33 C 1.592548 2.111750 0.000000 34 C 2.663250 1.623886 2.807918 0.000000 35 H 2.311549 1.074375 3.014414 2.362175 0.000000 36 C 2.661229 2.793091 1.601566 2.482720 3.844005 37 H 2.311933 3.022938 1.074723 3.864555 3.768362 38 C 3.088918 2.665358 2.654050 1.505813 3.635729 39 H 3.544948 2.357299 3.863380 1.069956 2.728726 40 H 3.553422 3.849290 2.336495 3.484762 4.890901 36 37 38 39 40 36 C 0.000000 37 H 2.329154 0.000000 38 C 1.495273 3.617042 0.000000 39 H 3.488558 4.913935 2.268488 0.000000 40 H 1.071266 2.684649 2.248490 4.434936 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6445393 0.4650704 0.3081271 Leave Link 202 at Thu May 7 15:50:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:50:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 544.470145418 ECS= 6.033801980 EG= 0.752471326 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 551.256418724 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.6962702323 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 Leave Link 301 at Thu May 7 15:50:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:50:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:50:32 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 15:50:33 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.279622947880057 DIIS: error= 5.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.279622947880057 IErMin= 1 ErrMin= 5.28D-03 ErrMax= 5.28D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.35D-04 MaxDP=1.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.273643042487834 Delta-E= -0.005979905392 Rises=F Damp=F DIIS: error= 2.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.273643042487834 IErMin= 2 ErrMin= 2.44D-03 ErrMax= 2.44D-03 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: -0.519D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.507D+00 0.151D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.01D-04 MaxDP=1.01D-02 DE=-5.98D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.271982234233633 Delta-E= -0.001660808254 Rises=F Damp=F DIIS: error= 5.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.271982234233633 IErMin= 3 ErrMin= 5.61D-04 ErrMax= 5.61D-04 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.61D-03 Coeff-Com: 0.255D+00-0.921D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.253D+00-0.916D+00 0.166D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=4.84D-03 DE=-1.66D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.271766489089373 Delta-E= -0.000215745144 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.271766489089373 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 2.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.459D-02 0.230D-01-0.301D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.458D-02 0.230D-01-0.301D+00 0.127D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=9.96D-05 MaxDP=2.08D-03 DE=-2.16D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.271742633595636 Delta-E= -0.000023855494 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.271742633595636 IErMin= 5 ErrMin= 8.72D-05 ErrMax= 8.72D-05 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.877D-01-0.715D-01-0.628D+00 0.164D+01 Coeff: -0.266D-01 0.877D-01-0.715D-01-0.628D+00 0.164D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=1.49D-03 DE=-2.39D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.271735821492257 Delta-E= -0.000006812103 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.271735821492257 IErMin= 6 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-02-0.358D-01 0.591D-01 0.591D-01-0.561D+00 0.147D+01 Coeff: 0.999D-02-0.358D-01 0.591D-01 0.591D-01-0.561D+00 0.147D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=4.90D-04 DE=-6.81D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.271734577461189 Delta-E= -0.000001244031 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.271734577461189 IErMin= 7 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.449D-03-0.110D-02 0.144D-01 0.122D-01-0.454D+00 Coeff-Com: 0.143D+01 Coeff: -0.170D-03 0.449D-03-0.110D-02 0.144D-01 0.122D-01-0.454D+00 Coeff: 0.143D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.86D-04 DE=-1.24D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.271734196015132 Delta-E= -0.000000381446 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.271734196015132 IErMin= 8 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03 0.120D-02-0.215D-02-0.158D-02 0.772D-02 0.580D-01 Coeff-Com: -0.596D+00 0.153D+01 Coeff: -0.364D-03 0.120D-02-0.215D-02-0.158D-02 0.772D-02 0.580D-01 Coeff: -0.596D+00 0.153D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.62D-04 DE=-3.81D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.271733981769785 Delta-E= -0.000000214245 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.271733981769785 IErMin= 9 ErrMin= 8.63D-06 ErrMax= 8.63D-06 EMaxC= 1.00D-01 BMatC= 6.32D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-03 0.147D-02-0.239D-02-0.165D-02 0.124D-01 0.107D-01 Coeff-Com: -0.598D-01-0.774D+00 0.181D+01 Coeff: -0.420D-03 0.147D-02-0.239D-02-0.165D-02 0.124D-01 0.107D-01 Coeff: -0.598D-01-0.774D+00 0.181D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.92D-04 DE=-2.14D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.271733793327030 Delta-E= -0.000000188443 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.271733793327030 IErMin=10 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-03 0.130D-02-0.143D-02-0.563D-02 0.149D-01 0.493D-02 Coeff-Com: -0.270D-01-0.108D+00-0.642D+00 0.176D+01 Coeff: -0.435D-03 0.130D-02-0.143D-02-0.563D-02 0.149D-01 0.493D-02 Coeff: -0.270D-01-0.108D+00-0.642D+00 0.176D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.98D-04 DE=-1.88D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.271733658534458 Delta-E= -0.000000134793 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.271733658534458 IErMin=11 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 4.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03 0.478D-03 0.837D-04-0.528D-02 0.116D-01 0.210D-02 Coeff-Com: -0.226D-01 0.231D-01-0.237D+00-0.104D+00 0.133D+01 Coeff: -0.183D-03 0.478D-03 0.837D-04-0.528D-02 0.116D-01 0.210D-02 Coeff: -0.226D-01 0.231D-01-0.237D+00-0.104D+00 0.133D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=1.27D-04 DE=-1.35D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.271733601241294 Delta-E= -0.000000057293 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.271733601241294 IErMin=12 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-04-0.591D-04 0.180D-03-0.841D-03 0.813D-04 0.469D-02 Coeff-Com: 0.276D-02-0.202D-01 0.520D-01-0.415D+00-0.754D-01 0.145D+01 Coeff: 0.301D-04-0.591D-04 0.180D-03-0.841D-03 0.813D-04 0.469D-02 Coeff: 0.276D-02-0.202D-01 0.520D-01-0.415D+00-0.754D-01 0.145D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=1.30D-04 DE=-5.73D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.271733573335268 Delta-E= -0.000000027906 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.271733573335268 IErMin=13 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 6.79D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-04 0.316D-03-0.395D-03-0.113D-02 0.257D-02 0.126D-02 Coeff-Com: -0.160D-01 0.109D-01 0.917D-01-0.112D+00-0.368D+00 0.532D+00 Coeff-Com: 0.859D+00 Coeff: -0.882D-04 0.316D-03-0.395D-03-0.113D-02 0.257D-02 0.126D-02 Coeff: -0.160D-01 0.109D-01 0.917D-01-0.112D+00-0.368D+00 0.532D+00 Coeff: 0.859D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.55D-05 DE=-2.79D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.271733569101912 Delta-E= -0.000000004233 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.271733569101912 IErMin=14 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 6.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-04-0.285D-03 0.392D-03 0.349D-03-0.128D-02 0.280D-02 Coeff-Com: -0.282D-02-0.111D-01-0.169D-01 0.180D-01 0.569D-01-0.211D+00 Coeff-Com: -0.129D+00 0.129D+01 Coeff: 0.844D-04-0.285D-03 0.392D-03 0.349D-03-0.128D-02 0.280D-02 Coeff: -0.282D-02-0.111D-01-0.169D-01 0.180D-01 0.569D-01-0.211D+00 Coeff: -0.129D+00 0.129D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.20D-05 DE=-4.23D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.271733567860110 Delta-E= -0.000000001242 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.271733567860110 IErMin=15 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-04-0.184D-03 0.227D-03 0.228D-03-0.837D-03 0.168D-02 Coeff-Com: -0.200D-02-0.934D-02 0.146D-01 0.131D-02 0.166D-01-0.119D+00 Coeff-Com: -0.118D+00 0.616D+00 0.599D+00 Coeff: 0.569D-04-0.184D-03 0.227D-03 0.228D-03-0.837D-03 0.168D-02 Coeff: -0.200D-02-0.934D-02 0.146D-01 0.131D-02 0.166D-01-0.119D+00 Coeff: -0.118D+00 0.616D+00 0.599D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.35D-06 DE=-1.24D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.271733567744036 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.271733567744036 IErMin=16 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-05 0.274D-04-0.199D-04-0.159D-03 0.212D-03-0.611D-03 Coeff-Com: 0.999D-03 0.183D-02-0.129D-02 0.184D-03-0.877D-02 0.376D-01 Coeff-Com: 0.306D-01-0.267D+00-0.124D+00 0.133D+01 Coeff: -0.882D-05 0.274D-04-0.199D-04-0.159D-03 0.212D-03-0.611D-03 Coeff: 0.999D-03 0.183D-02-0.129D-02 0.184D-03-0.877D-02 0.376D-01 Coeff: 0.306D-01-0.267D+00-0.124D+00 0.133D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.28D-06 DE=-1.16D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.271733567728461 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.271733567728461 IErMin=17 ErrMin= 4.71D-08 ErrMax= 4.71D-08 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-05-0.229D-04 0.330D-04-0.733D-05-0.249D-04 0.146D-03 Coeff-Com: -0.168D-03-0.149D-03 0.116D-02-0.325D-03 0.176D-03-0.346D-02 Coeff-Com: -0.298D-02 0.208D-01 0.102D-01-0.286D+00 0.126D+01 Coeff: 0.729D-05-0.229D-04 0.330D-04-0.733D-05-0.249D-04 0.146D-03 Coeff: -0.168D-03-0.149D-03 0.116D-02-0.325D-03 0.176D-03-0.346D-02 Coeff: -0.298D-02 0.208D-01 0.102D-01-0.286D+00 0.126D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=5.12D-07 DE=-1.56D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.271733567728006 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.271733567728006 IErMin=18 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 2.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-05-0.424D-05 0.779D-05-0.569D-05 0.249D-05-0.203D-04 Coeff-Com: 0.254D-06-0.724D-04-0.104D-03 0.636D-04 0.287D-03-0.132D-02 Coeff-Com: -0.960D-03 0.107D-01 0.649D-02-0.385D-01-0.361D+00 0.138D+01 Coeff: 0.104D-05-0.424D-05 0.779D-05-0.569D-05 0.249D-05-0.203D-04 Coeff: 0.254D-06-0.724D-04-0.104D-03 0.636D-04 0.287D-03-0.132D-02 Coeff: -0.960D-03 0.107D-01 0.649D-02-0.385D-01-0.361D+00 0.138D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.58D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.271733567727893 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.14D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.271733567727893 IErMin=19 ErrMin= 7.14D-09 ErrMax= 7.14D-09 EMaxC= 1.00D-01 BMatC= 3.46D-15 BMatP= 2.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.89D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.89D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.91D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.91D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.402D-05 0.266D-04-0.214D-04 0.476D-04-0.269D-04 0.456D-04 Coeff-Com: -0.138D-03 0.486D-03 0.540D-03-0.463D-02-0.314D-02 0.220D-01 Coeff-Com: 0.174D+00-0.914D+00 0.173D+01 Coeff: -0.402D-05 0.266D-04-0.214D-04 0.476D-04-0.269D-04 0.456D-04 Coeff: -0.138D-03 0.486D-03 0.540D-03-0.463D-02-0.314D-02 0.220D-01 Coeff: 0.174D+00-0.914D+00 0.173D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=1.09D-07 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=4.80D-09 MaxDP=1.09D-07 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.271733567728 A.U. after 20 cycles Convg = 0.4803D-08 -V/T = 1.0019 KE=-1.429288050125D+02 PE=-1.075863403647D+03 EE= 5.803676719954D+02 Leave Link 502 at Thu May 7 15:50:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:50:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:50:33 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.5774028211 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:50:34 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 3.429D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:50:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:50:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.760348022665 Leave Link 401 at Thu May 7 15:50:35 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:50:38 2009, MaxMem= 157286400 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000874 CU -0.001793 UV -0.001129 TOTAL -230.486347 ITN= 1 MaxIt= 64 E= -230.4825507867 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4876950105 DE=-5.14D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4889246361 DE=-1.23D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4893526237 DE=-4.28D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4895420430 DE=-1.89D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4896365800 DE=-9.45D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4896888716 DE=-5.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4897183171 DE=-2.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4897353317 DE=-1.70D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4897451696 DE=-9.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4897509222 DE=-5.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4897542867 DE=-3.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4897562674 DE=-1.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4897574353 DE=-1.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4897581278 DE=-6.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4897585398 DE=-4.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4897587864 DE=-2.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4897589348 DE=-1.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4897590248 DE=-9.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4897590798 DE=-5.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4897591137 DE=-3.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4897591349 DE=-2.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4897591482 DE=-1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.4897591567 DE=-8.52D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5003704085 ( 3) 0.7691750 ( 26) 0.2706077 ( 29)-0.2575095 ( 14)-0.2250886 ( 12) 0.2183280 ( 7)-0.2063915 ( 55)-0.1552206 ( 66)-0.0973101 ( 110)-0.0900858 ( 13) 0.0837983 ( 60) 0.0794004 ( 44) 0.0717769 ( 2)-0.0699883 ( 57) 0.0678893 ( 34)-0.0612098 ( 119)-0.0594259 ( 75) 0.0570880 ( 124)-0.0557630 ( 21)-0.0524605 ( 40)-0.0488553 ( 157) 0.0438656 ( 88) 0.0437953 ( 50)-0.0416873 ( 74)-0.0411637 ( 146) 0.0406906 ( 103) 0.0404184 ( 10)-0.0391787 ( 108) 0.0385787 ( 8) 0.0384706 ( 22) 0.0369399 ( 158) 0.0350766 ( 130) 0.0329776 ( 92) 0.0320430 ( 72)-0.0308390 ( 30)-0.0297154 ( 67)-0.0292248 ( 85)-0.0275270 ( 27) 0.0273541 ( 141) 0.0268166 ( 143) 0.0261004 ( 97)-0.0259655 ( 149) 0.0253991 ( 122) 0.0253715 ( 35)-0.0250874 ( 100)-0.0247203 ( 56)-0.0234855 ( 17)-0.0220247 ( 117)-0.0216517 ( 51) 0.0213432 ( 83) 0.0209523 ( ( 2) EIGENVALUE -230.4897591622 ( 2) 0.8088432 ( 8)-0.2543155 ( 5) 0.2441295 ( 24)-0.1606777 ( 35) 0.1582726 ( 51)-0.1390823 ( 79)-0.1336041 ( 61) 0.1286684 ( 28) 0.1004958 ( 90)-0.0999575 ( 107)-0.0897279 ( 42) 0.0833317 ( 63) 0.0830876 ( 46)-0.0798629 ( 38)-0.0772809 ( 36)-0.0763758 ( 59) 0.0738736 ( 3) 0.0628556 ( 16)-0.0584173 ( 4) 0.0563089 ( 37) 0.0528253 ( 120)-0.0491000 ( 112)-0.0434606 ( 150)-0.0399123 ( 53)-0.0396459 ( 26) 0.0395312 ( 105)-0.0375737 ( 62) 0.0374443 ( 134) 0.0371748 ( 48)-0.0364050 ( 25) 0.0347693 ( 126)-0.0338116 ( 128)-0.0329976 ( 12) 0.0322471 ( 47) 0.0317095 ( 58) 0.0305423 ( 174) 0.0296466 ( 129) 0.0295505 ( 125) 0.0287290 ( 170)-0.0257213 ( 43) 0.0252561 ( 64) 0.0239421 ( 132) 0.0235854 ( 29)-0.0235442 ( 118)-0.0233754 ( 14)-0.0233651 ( 172)-0.0224253 ( 137)-0.0223533 ( 93)-0.0217769 ( 33)-0.0210336 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.173918D+01 2 -0.952245D-02 0.187448D+01 3 0.379657D+00 0.621716D-01 0.101860D+01 4 0.444952D-01 -0.855744D-03 0.144327D+00 0.979971D+00 5 0.989660D-01 -0.222941D-01 -0.360063D-01 0.385547D+00 0.251447D+00 6 0.845178D-01 0.106386D-02 0.430945D-01 -0.282044D-01 -0.335835D-03 6 6 0.136319D+00 Density Matrix for State 1 1 2 3 4 5 1 0.165791D+01 2 0.952248D-02 0.189217D+01 3 -0.379657D+00 -0.621716D-01 0.349688D+00 4 -0.444954D-01 0.855674D-03 -0.144326D+00 0.166405D+01 5 -0.989663D-01 0.222941D-01 0.360063D-01 -0.385547D+00 0.322773D+00 6 -0.845178D-01 -0.106383D-02 -0.430945D-01 0.282045D-01 0.335755D-03 6 6 0.113396D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.169855D+01 2 0.146346D-07 0.188333D+01 3 -0.116842D-06 0.186682D-07 0.684144D+00 4 -0.790804D-07 -0.348972D-07 0.194476D-06 0.132201D+01 5 -0.128365D-06 -0.260431D-07 -0.196214D-07 0.132796D-07 0.287110D+00 6 0.261770D-08 0.132168D-07 -0.422469D-08 0.198954D-07 -0.400233D-07 6 6 0.124858D+00 MCSCF converged. Leave Link 510 at Thu May 7 15:54:10 2009, MaxMem= 157286400 cpu: 210.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:54:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:54:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0106112 Derivative Coupling -0.0000047383 -0.0005511729 0.0007955419 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007588844 -0.0021716772 0.0032670341 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0052574670 -0.0283728755 0.0324102434 0.0396577372 0.0396461231 -0.0079398979 -0.0412946361 -0.0070881924 -0.0275995466 -0.0184856526 -0.0143270539 -0.0378297874 -0.0054628864 0.0025545618 0.0007113018 0.0205513660 0.0354160537 0.0021025922 0.0026906164 -0.0015572275 0.0026070493 -0.0036156932 -0.0222900580 0.0306679766 0.0063889378 -0.0020326107 -0.0000289859 -0.0049236335 0.0007741295 0.0008364785 Unscaled Gradient Difference 0.0006186665 -0.0008634025 -0.0000354460 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026820013 -0.0017048697 0.0010265221 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0772122837 0.0285754223 0.0341940545 0.0315709887 -0.0631000844 0.0433982048 0.0087987652 0.0116446850 -0.1007868830 0.0006208385 0.0124992064 -0.0028242432 0.0077882170 -0.0172139855 0.0059083181 0.0195648069 0.0377554625 0.0152060147 0.0136593704 -0.0035480817 -0.0168894515 0.0054183814 -0.0111384198 0.0161897510 -0.0044621145 0.0031921191 0.0017027240 -0.0090476377 0.0039019484 0.0029104344 Gradient of iOther State 0.0001780784 -0.0000177223 -0.0008773031 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0252633416 0.0013613406 -0.0007602304 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1884256176 -0.0664162800 -0.0405669376 -0.0523399410 0.1211596512 0.0447524534 -0.0386082704 0.0860927566 0.1048591142 -0.0200491213 -0.0704670846 0.0378271504 0.0005248075 0.0127802652 -0.0055420322 -0.0209315516 -0.0037090010 -0.0735182608 -0.0034028815 0.0001651278 0.0120643667 -0.0432266279 -0.0717272938 -0.0722813565 0.0067761623 -0.0028243638 -0.0041497813 0.0079170696 -0.0063973959 -0.0018071828 Gradient of iVec State. 0.0007967449 -0.0008811248 -0.0009127491 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0225813403 -0.0003435291 0.0002662917 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1112133339 -0.0378408577 -0.0063728831 -0.0207689523 0.0580595668 0.0881506583 -0.0298095053 0.0977374416 0.0040722312 -0.0194282828 -0.0579678782 0.0350029072 0.0083130245 -0.0044337203 0.0003662860 -0.0013667448 0.0340464615 -0.0583122462 0.0102564889 -0.0033829539 -0.0048250848 -0.0378082465 -0.0828657136 -0.0560916055 0.0023140479 0.0003677553 -0.0024470573 -0.0011305681 -0.0024954475 0.0011032516 The angle between DerCp and UGrDif has cos= 0.155 and it is: 1.415 rad or : 81.09 degrees. The length**2 of DerCp is:0.0129 and GrDif is:0.0288 But the length of DerCp is:0.1134 and GrDif is:0.1698 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1134) and UGrDif(L=0.1698) is 81.09 degs Angle of Force (L=0.2400) and UGrDif(L=0.1698) is 104.58 degs Angle of Force (L=0.2400) and DerCp (L=0.1134) is 81.89 degs Projected Gradient of iVec State. 0.0010437726 -0.0010079838 -0.0012375612 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0212220215 -0.0001708379 -0.0006031103 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0785604689 -0.0154330749 -0.0054823352 -0.0237490320 0.0175660041 0.1084508950 -0.0101915193 0.1051210964 -0.0250881825 -0.0119611396 -0.0474178396 0.0486612263 0.0135334681 -0.0122534959 0.0024298866 -0.0016412794 0.0351742220 -0.0531074647 0.0146186356 -0.0041807495 -0.0125367513 -0.0342485402 -0.0785726225 -0.0616555521 -0.0019500120 0.0024267927 -0.0017609472 -0.0027928011 -0.0012515111 0.0019298967 Projected Ivec Gradient: RMS= 0.02082 MAX= 0.10845 Leave Link 1003 at Thu May 7 15:55:14 2009, MaxMem= 157286400 cpu: 63.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.111213334 RMS 0.021908838 Leave Link 716 at Thu May 7 15:55:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:55:15 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.460342158 ECS= 1.766128885 EG= 0.245680424 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.472151467 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7565733019 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 Leave Link 301 at Thu May 7 15:55:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:55:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:55:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:55:18 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.355291653234588 DIIS: error= 5.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.355291653234588 IErMin= 1 ErrMin= 5.29D-03 ErrMax= 5.29D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.64D-03 MaxDP=1.43D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.349838076110771 Delta-E= -0.005453577124 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.349838076110771 IErMin= 2 ErrMin= 2.45D-03 ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 Coeff-Com: -0.530D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.517D+00 0.152D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=1.10D-02 DE=-5.45D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.348260404912907 Delta-E= -0.001577671198 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.348260404912907 IErMin= 3 ErrMin= 5.50D-04 ErrMax= 5.50D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.50D-03 Coeff-Com: 0.290D+00-0.102D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.288D+00-0.101D+01 0.173D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=9.42D-04 MaxDP=4.86D-03 DE=-1.58D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.348050405218103 Delta-E= -0.000209999695 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.348050405218103 IErMin= 4 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.665D-01 0.272D+00-0.690D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.664D-01 0.272D+00-0.689D+00 0.148D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.95D-04 MaxDP=2.27D-03 DE=-2.10D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.348029775836537 Delta-E= -0.000020629382 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.348029775836537 IErMin= 5 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-02-0.385D-01 0.175D+00-0.854D+00 0.171D+01 Coeff: 0.697D-02-0.385D-01 0.175D+00-0.854D+00 0.171D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.30D-03 DE=-2.06D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.348025584893591 Delta-E= -0.000004190943 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.348025584893591 IErMin= 6 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-02-0.247D-01 0.803D-02 0.250D+00-0.900D+00 0.166D+01 Coeff: 0.812D-02-0.247D-01 0.803D-02 0.250D+00-0.900D+00 0.166D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=3.88D-04 DE=-4.19D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.348025078023511 Delta-E= -0.000000506870 Rises=F Damp=F DIIS: error= 7.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.348025078023511 IErMin= 7 ErrMin= 7.83D-06 ErrMax= 7.83D-06 EMaxC= 1.00D-01 BMatC= 4.49D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.831D-02-0.129D-01 0.105D-02 0.109D+00-0.457D+00 Coeff-Com: 0.135D+01 Coeff: -0.233D-02 0.831D-02-0.129D-01 0.105D-02 0.109D+00-0.457D+00 Coeff: 0.135D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=7.21D-05 DE=-5.07D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.348025006744265 Delta-E= -0.000000071279 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.348025006744265 IErMin= 8 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 4.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-04-0.471D-03 0.520D-02-0.409D-01 0.736D-01 0.113D-01 Coeff-Com: -0.813D+00 0.176D+01 Coeff: -0.653D-04-0.471D-03 0.520D-02-0.409D-01 0.736D-01 0.113D-01 Coeff: -0.813D+00 0.176D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=8.36D-05 DE=-7.13D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.348024955325030 Delta-E= -0.000000051419 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.348024955325030 IErMin= 9 ErrMin= 4.12D-06 ErrMax= 4.12D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.300D-02-0.474D-02 0.829D-01-0.207D+00 0.241D+00 Coeff-Com: 0.748D+00-0.316D+01 0.331D+01 Coeff: 0.127D-02-0.300D-02-0.474D-02 0.829D-01-0.207D+00 0.241D+00 Coeff: 0.748D+00-0.316D+01 0.331D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=1.46D-04 DE=-5.14D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.348024897563334 Delta-E= -0.000000057762 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.348024897563334 IErMin=10 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.618D-03 0.214D-02-0.242D-01 0.580D-01-0.706D-01 Coeff-Com: -0.144D+00 0.829D+00-0.163D+01 0.198D+01 Coeff: -0.334D-03 0.618D-03 0.214D-02-0.242D-01 0.580D-01-0.706D-01 Coeff: -0.144D+00 0.829D+00-0.163D+01 0.198D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=1.06D-04 DE=-5.78D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.348024877633975 Delta-E= -0.000000019929 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.348024877633975 IErMin=11 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 8.20D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-04 0.141D-03-0.469D-03 0.976D-03-0.240D-03-0.735D-02 Coeff-Com: 0.308D-01-0.818D-03 0.137D+00-0.765D+00 0.161D+01 Coeff: -0.399D-04 0.141D-03-0.469D-03 0.976D-03-0.240D-03-0.735D-02 Coeff: 0.308D-01-0.818D-03 0.137D+00-0.765D+00 0.161D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=4.01D-05 DE=-1.99D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.348024875061213 Delta-E= -0.000000002573 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.348024875061213 IErMin=12 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 8.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.325D-03 0.295D-03 0.206D-02-0.750D-02 0.142D-01 Coeff-Com: -0.194D-01-0.116D-01 0.846D-02 0.131D+00-0.583D+00 0.147D+01 Coeff: 0.102D-03-0.325D-03 0.295D-03 0.206D-02-0.750D-02 0.142D-01 Coeff: -0.194D-01-0.116D-01 0.846D-02 0.131D+00-0.583D+00 0.147D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.10D-05 DE=-2.57D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.348024874861039 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.348024874861039 IErMin=13 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04 0.432D-04-0.408D-04-0.496D-03 0.152D-02-0.214D-02 Coeff-Com: 0.629D-03 0.726D-02 0.565D-02-0.558D-01 0.188D+00-0.618D+00 Coeff-Com: 0.147D+01 Coeff: -0.130D-04 0.432D-04-0.408D-04-0.496D-03 0.152D-02-0.214D-02 Coeff: 0.629D-03 0.726D-02 0.565D-02-0.558D-01 0.188D+00-0.618D+00 Coeff: 0.147D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=2.06D-06 DE=-2.00D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.348024874844981 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.348024874844981 IErMin=14 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 2.08D-13 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.627D-04 0.102D-03 0.815D-04-0.725D-03 0.174D-02 Coeff-Com: -0.440D-02 0.426D-02-0.918D-02 0.315D-01-0.953D-01 0.297D+00 Coeff-Com: -0.954D+00 0.173D+01 Coeff: 0.176D-04-0.627D-04 0.102D-03 0.815D-04-0.725D-03 0.174D-02 Coeff: -0.440D-02 0.426D-02-0.918D-02 0.315D-01-0.953D-01 0.297D+00 Coeff: -0.954D+00 0.173D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=8.56D-07 DE=-1.61D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.348024874842650 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.348024874842650 IErMin=15 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 2.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-05 0.194D-04-0.256D-04-0.919D-04 0.385D-03-0.701D-03 Coeff-Com: 0.119D-02 0.168D-03 0.251D-02-0.144D-01 0.450D-01-0.137D+00 Coeff-Com: 0.453D+00-0.102D+01 0.167D+01 Coeff: -0.571D-05 0.194D-04-0.256D-04-0.919D-04 0.385D-03-0.701D-03 Coeff: 0.119D-02 0.168D-03 0.251D-02-0.144D-01 0.450D-01-0.137D+00 Coeff: 0.453D+00-0.102D+01 0.167D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=1.94D-07 DE=-2.33D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.348024874842380 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.17D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.348024874842380 IErMin=16 ErrMin= 4.17D-09 ErrMax= 4.17D-09 EMaxC= 1.00D-01 BMatC= 1.24D-15 BMatP= 1.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.19D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.303D-06 0.152D-05 0.196D-05-0.277D-04 0.736D-04-0.514D-03 Coeff-Com: 0.896D-03-0.170D-02 0.372D-02-0.105D-01 0.335D-01-0.118D+00 Coeff-Com: 0.304D+00-0.718D+00 0.151D+01 Coeff: -0.303D-06 0.152D-05 0.196D-05-0.277D-04 0.736D-04-0.514D-03 Coeff: 0.896D-03-0.170D-02 0.372D-02-0.105D-01 0.335D-01-0.118D+00 Coeff: 0.304D+00-0.718D+00 0.151D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=5.32D-08 DE=-2.70D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.63D-09 MaxDP=5.32D-08 DE=-2.70D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.348024874842 A.U. after 17 cycles Convg = 0.9631D-08 -V/T = 1.0071 KE=-4.893427460478D+01 PE=-1.623906474290D+02 EE= 9.591637360669D+01 Leave Link 502 at Thu May 7 15:55:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:55:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.348024874842 ONIOM: gridpoint 2 method: high system: model energy: -230.489759162244 ONIOM: gridpoint 3 method: low system: real energy: 0.271733567728 ONIOM: extrapolated energy = -230.566050469359 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1139) and UGrDif(L=0.1694) is 80.91 degs Angle of Force (L=0.2368) and UGrDif(L=0.1694) is 103.91 degs Angle of Force (L=0.2368) and DerCp (L=0.1139) is 81.90 degs Conical Intersection: SCoef= 0.12525693 EDif= -0.01061125 (' Scaled Projected Gradient of iVec State. ') 0.0008027059 -0.0007991898 -0.0008932133 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0151629466 -0.0002682247 -0.0003363858 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0646938127 -0.0127890961 -0.0017087842 -0.0200561971 0.0112882515 0.1129478150 -0.0096479143 0.1062817294 -0.0359587790 -0.0120672303 -0.0462343597 0.0480128706 0.0143030258 -0.0140427259 0.0030587315 0.0006098662 0.0394790411 -0.0514865079 0.0160821590 -0.0045688682 -0.0142913154 -0.0334052530 -0.0802572917 -0.0600067157 -0.0023606841 0.0027441225 -0.0015818901 -0.0037913441 -0.0008333884 0.0022441744 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:55:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802706 0.000799190 0.000893213 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.015162947 0.000268225 0.000336386 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.064693813 0.012789096 0.001708784 32 6 0.020056197 -0.011288251 -0.112947815 33 6 0.009647914 -0.106281729 0.035958779 34 6 0.012067230 0.046234360 -0.048012871 35 1 -0.014303026 0.014042726 -0.003058731 36 6 -0.000609866 -0.039479041 0.051486508 37 1 -0.016082159 0.004568868 0.014291315 38 6 0.033405253 0.080257292 0.060006716 39 1 0.002360684 -0.002744122 0.001581890 40 1 0.003791344 0.000833388 -0.002244174 ------------------------------------------------------------------- Cartesian Forces: Max 0.112947815 RMS 0.020704186 Leave Link 716 at Thu May 7 15:55:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090171200 RMS 0.013667619 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00525 0.00525 0.00541 0.00569 0.00702 Eigenvalues --- 0.00899 0.01090 0.01460 0.01539 0.01783 Eigenvalues --- 0.01833 0.02032 0.02155 0.02242 0.02512 Eigenvalues --- 0.02937 0.03249 0.03498 0.03621 0.03709 Eigenvalues --- 0.03737 0.03945 0.04195 0.04502 0.04823 Eigenvalues --- 0.04865 0.04896 0.04977 0.04986 0.04990 Eigenvalues --- 0.05029 0.05339 0.05685 0.06215 0.06544 Eigenvalues --- 0.07016 0.07082 0.07615 0.08161 0.08185 Eigenvalues --- 0.08316 0.08355 0.08398 0.08406 0.08668 Eigenvalues --- 0.08674 0.09160 0.09730 0.09893 0.10389 Eigenvalues --- 0.11976 0.12088 0.12142 0.12219 0.12245 Eigenvalues --- 0.12324 0.12699 0.13232 0.13548 0.14306 Eigenvalues --- 0.14489 0.15303 0.16000 0.16004 0.17685 Eigenvalues --- 0.20686 0.21844 0.21897 0.21925 0.21940 Eigenvalues --- 0.22139 0.23929 0.26642 0.29386 0.29904 Eigenvalues --- 0.30039 0.30345 0.30424 0.30462 0.30611 Eigenvalues --- 0.30650 0.30667 0.30764 0.31090 0.31091 Eigenvalues --- 0.31094 0.31095 0.31163 0.31164 0.31311 Eigenvalues --- 0.31313 0.31323 0.31324 0.31343 0.31345 Eigenvalues --- 0.31374 0.31375 0.31383 0.31385 0.31400 Eigenvalues --- 0.31401 0.31416 0.31417 0.35030 0.36482 Eigenvalues --- 0.36485 0.36491 0.36507 0.38897 0.40811 Eigenvalues --- 0.43016 0.45144 0.50609 17.229131000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 81.64 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.02972246 RMS(Int)= 0.00076660 Iteration 2 RMS(Cart)= 0.00083681 RMS(Int)= 0.00039058 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00039058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87907 0.00012 0.00000 -0.00120 -0.00121 2.87786 R4 2.79798 0.00114 0.00000 -0.00004 -0.00001 2.79797 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86763 -0.00097 0.00000 0.00062 0.00065 2.86828 R8 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.85959 -0.00182 0.00000 0.00089 0.00085 2.86044 R11 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R13 2.86346 -0.00104 0.00000 0.00104 0.00107 2.86452 R14 2.11925 0.00000 0.00000 0.00000 0.00000 2.11926 R15 2.12000 0.00000 0.00000 -0.00001 -0.00001 2.12000 R16 2.86467 -0.00201 0.00000 0.00130 0.00126 2.86593 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 R19 2.86267 -0.00068 0.00000 0.00087 0.00088 2.86355 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11984 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.85909 -0.00164 0.00000 0.00087 0.00081 2.85990 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12100 R25 2.86693 -0.00051 0.00000 0.00064 0.00065 2.86757 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87469 0.00067 0.00000 -0.00076 -0.00078 2.87391 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 R31 2.79421 0.00919 0.00000 0.03844 0.03847 2.83268 R32 3.01279 -0.07532 0.00000 -0.03414 -0.03395 2.97884 R33 3.00948 -0.07874 0.00000 -0.02773 -0.02732 2.98216 R34 3.06870 -0.06073 0.00000 0.04997 0.05010 3.11880 R35 2.03027 -0.00207 0.00000 0.00056 0.00056 2.03084 R36 3.02652 -0.05234 0.00000 0.06395 0.06396 3.09048 R37 2.03093 -0.00193 0.00000 0.00064 0.00064 2.03157 R38 2.84557 -0.08897 0.00000 -0.01023 -0.01058 2.83500 R39 2.02192 0.00234 0.00000 -0.00082 -0.00082 2.02110 R40 2.82566 -0.09017 0.00000 -0.01301 -0.01340 2.81226 R41 2.02440 0.00167 0.00000 -0.00105 -0.00105 2.02335 A1 1.86589 0.00045 0.00000 0.00222 0.00221 1.86810 A2 1.89272 -0.00129 0.00000 -0.00060 -0.00065 1.89207 A3 1.92019 -0.00054 0.00000 -0.00059 -0.00053 1.91966 A4 1.88390 -0.00076 0.00000 0.00453 0.00462 1.88853 A5 1.90050 -0.00161 0.00000 0.00440 0.00438 1.90488 A6 1.99601 0.00358 0.00000 -0.00916 -0.00928 1.98673 A7 1.90690 -0.00017 0.00000 -0.00080 -0.00083 1.90607 A8 1.87184 0.00043 0.00000 0.00321 0.00330 1.87514 A9 1.99734 -0.00044 0.00000 -0.00510 -0.00522 1.99212 A10 1.86881 -0.00006 0.00000 0.00090 0.00088 1.86969 A11 1.92014 0.00069 0.00000 -0.00093 -0.00084 1.91930 A12 1.89395 -0.00044 0.00000 0.00325 0.00322 1.89717 A13 1.91457 0.00001 0.00000 -0.00052 -0.00055 1.91402 A14 1.90294 0.00040 0.00000 -0.00026 -0.00031 1.90263 A15 1.96129 -0.00067 0.00000 0.00171 0.00185 1.96313 A16 1.87010 -0.00010 0.00000 -0.00021 -0.00019 1.86991 A17 1.91611 -0.00008 0.00000 -0.00124 -0.00132 1.91478 A18 1.89645 0.00048 0.00000 0.00045 0.00045 1.89691 A19 1.90057 -0.00052 0.00000 0.00163 0.00161 1.90218 A20 1.90895 0.00068 0.00000 -0.00193 -0.00187 1.90708 A21 1.96415 -0.00028 0.00000 0.00083 0.00076 1.96492 A22 1.86552 -0.00004 0.00000 -0.00026 -0.00027 1.86525 A23 1.91576 -0.00011 0.00000 0.00113 0.00115 1.91691 A24 1.90628 0.00027 0.00000 -0.00145 -0.00144 1.90484 A25 1.90971 0.00146 0.00000 -0.00304 -0.00303 1.90668 A26 1.92624 0.00111 0.00000 0.00145 0.00147 1.92772 A27 1.94168 -0.00434 0.00000 0.00393 0.00387 1.94555 A28 1.86531 -0.00068 0.00000 -0.00105 -0.00106 1.86426 A29 1.90891 0.00190 0.00000 -0.00306 -0.00300 1.90591 A30 1.91035 0.00072 0.00000 0.00151 0.00147 1.91183 A31 1.91140 0.00174 0.00000 -0.00232 -0.00224 1.90916 A32 1.90942 0.00074 0.00000 0.00082 0.00083 1.91025 A33 1.93905 -0.00410 0.00000 0.00390 0.00374 1.94279 A34 1.86517 -0.00065 0.00000 -0.00111 -0.00114 1.86403 A35 1.91172 0.00140 0.00000 -0.00256 -0.00253 1.90920 A36 1.92557 0.00103 0.00000 0.00104 0.00109 1.92667 A37 1.91128 0.00006 0.00000 0.00050 0.00048 1.91176 A38 1.90976 0.00017 0.00000 -0.00054 -0.00054 1.90922 A39 1.96518 -0.00040 0.00000 0.00011 0.00014 1.96532 A40 1.86610 -0.00006 0.00000 -0.00005 -0.00004 1.86606 A41 1.89722 -0.00039 0.00000 0.00092 0.00088 1.89810 A42 1.91164 0.00063 0.00000 -0.00094 -0.00092 1.91072 A43 1.90267 0.00000 0.00000 0.00163 0.00166 1.90433 A44 1.91202 -0.00015 0.00000 -0.00217 -0.00221 1.90981 A45 1.95709 0.00024 0.00000 0.00125 0.00125 1.95834 A46 1.87054 0.00004 0.00000 -0.00019 -0.00019 1.87035 A47 1.90906 0.00000 0.00000 0.00075 0.00075 1.90981 A48 1.91042 -0.00014 0.00000 -0.00130 -0.00131 1.90911 A49 1.91842 0.00025 0.00000 -0.00112 -0.00106 1.91736 A50 1.89866 -0.00106 0.00000 0.00345 0.00347 1.90213 A51 1.99810 0.00136 0.00000 -0.00514 -0.00532 1.99278 A52 1.87083 0.00020 0.00000 0.00102 0.00100 1.87182 A53 1.90719 -0.00053 0.00000 -0.00156 -0.00156 1.90563 A54 1.86585 -0.00031 0.00000 0.00392 0.00401 1.86986 A55 1.89347 -0.00181 0.00000 0.00263 0.00274 1.89620 A56 1.89784 -0.00162 0.00000 0.00113 0.00111 1.89895 A57 1.69379 0.00536 0.00000 -0.01044 -0.01058 1.68321 A58 1.86840 0.00081 0.00000 0.00228 0.00224 1.87064 A59 2.17679 -0.00223 0.00000 0.00292 0.00292 2.17970 A60 1.91477 -0.00043 0.00000 0.00048 0.00053 1.91531 A61 1.86124 0.01779 0.00000 0.01722 0.01677 1.87801 A62 1.88028 0.01572 0.00000 -0.00743 -0.00776 1.87251 A63 1.44869 -0.04453 0.00000 -0.00800 -0.00786 1.44083 A64 1.94944 0.02055 0.00000 0.03640 0.03567 1.98511 A65 2.07239 -0.01122 0.00000 0.03189 0.03004 2.10243 A66 2.10899 -0.00916 0.00000 -0.01014 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0.00155 0.00153 0.88912 D63 3.01236 -0.00044 0.00000 -0.00079 -0.00084 3.01152 D64 3.00805 0.00018 0.00000 0.00073 0.00075 3.00880 D65 -1.23330 0.00014 0.00000 0.00020 0.00021 -1.23309 D66 0.89147 0.00002 0.00000 -0.00213 -0.00216 0.88931 D67 0.97487 0.00012 0.00000 0.00079 0.00081 0.97568 D68 3.01670 0.00008 0.00000 0.00026 0.00028 3.01697 D69 -1.14172 -0.00004 0.00000 -0.00207 -0.00209 -1.14381 D70 0.43782 0.00040 0.00000 0.01595 0.01599 0.45381 D71 2.48131 0.00017 0.00000 0.01855 0.01861 2.49992 D72 -1.71626 -0.00010 0.00000 0.02268 0.02275 -1.69351 D73 -1.67509 0.00023 0.00000 0.01256 0.01256 -1.66253 D74 0.36840 0.00001 0.00000 0.01516 0.01518 0.38357 D75 2.45401 -0.00026 0.00000 0.01929 0.01931 2.47333 D76 2.56351 0.00027 0.00000 0.01312 0.01311 2.57662 D77 -1.67619 0.00005 0.00000 0.01571 0.01573 -1.66046 D78 0.40943 -0.00022 0.00000 0.01984 0.01987 0.42929 D79 3.13230 0.00124 0.00000 -0.01882 -0.01880 3.11350 D80 -1.12459 0.00034 0.00000 -0.01409 -0.01404 -1.13863 D81 0.85855 0.00168 0.00000 -0.01767 -0.01762 0.84093 D82 0.97220 0.00034 0.00000 -0.01239 -0.01238 0.95982 D83 2.99850 -0.00056 0.00000 -0.00766 -0.00762 2.99088 D84 -1.30155 0.00078 0.00000 -0.01124 -0.01120 -1.31275 D85 -1.04699 0.00053 0.00000 -0.01489 -0.01490 -1.06189 D86 0.97931 -0.00037 0.00000 -0.01016 -0.01015 0.96917 D87 2.96245 0.00098 0.00000 -0.01374 -0.01372 2.94873 D88 1.98602 0.01969 0.00000 0.00270 0.00288 1.98890 D89 -2.76428 -0.01877 0.00000 -0.00282 -0.00288 -2.76716 D90 -0.07905 0.01865 0.00000 0.00664 0.00681 -0.07224 D91 1.45384 -0.01981 0.00000 0.00111 0.00104 1.45488 D92 -2.32779 0.02014 0.00000 -0.00051 -0.00038 -2.32817 D93 -0.79490 -0.01831 0.00000 -0.00604 -0.00615 -0.80105 D94 -3.04245 0.01092 0.00000 -0.03871 -0.03938 -3.08182 D95 -0.46071 0.00879 0.00000 0.05365 0.05495 -0.40576 D96 1.38241 0.00746 0.00000 -0.02807 -0.02830 1.35411 D97 -2.31903 0.00533 0.00000 0.06429 0.06602 -2.25301 D98 3.08231 -0.01147 0.00000 -0.00596 -0.00550 3.07681 D99 0.50241 -0.01038 0.00000 -0.07661 -0.07759 0.42482 D100 -1.36325 -0.00667 0.00000 0.01004 0.01014 -1.35311 D101 2.34004 -0.00558 0.00000 -0.06061 -0.06196 2.27808 D102 -0.78561 -0.02040 0.00000 0.01372 0.01410 -0.77151 D103 2.34724 -0.01333 0.00000 0.02188 0.02213 2.36936 D104 2.92916 -0.01776 0.00000 -0.09659 -0.09556 2.83360 D105 -0.22118 -0.01070 0.00000 -0.08843 -0.08753 -0.30871 D106 0.73145 0.02111 0.00000 0.02686 0.02675 0.75820 D107 -2.38928 0.01348 0.00000 -0.00379 -0.00343 -2.39271 D108 -2.97678 0.01869 0.00000 0.11637 0.11532 -2.86146 D109 0.18569 0.01106 0.00000 0.08572 0.08513 0.27082 D110 3.07555 0.00194 0.00000 -0.01348 -0.01311 3.06244 D111 -0.11586 -0.00594 0.00000 -0.00034 0.00031 -0.11555 D112 -0.05712 -0.00525 0.00000 -0.02169 -0.02129 -0.07841 D113 3.03465 -0.01313 0.00000 -0.00856 -0.00787 3.02679 D114 -3.04778 -0.00259 0.00000 -0.00806 -0.00780 -3.05558 D115 0.14342 0.00527 0.00000 -0.02111 -0.02114 0.12228 D116 0.07275 0.00505 0.00000 0.02271 0.02274 0.09549 D117 -3.01924 0.01290 0.00000 0.00966 0.00940 -3.00984 Item Value Threshold Converged? Maximum Force 0.090171 0.000450 NO RMS Force 0.013668 0.000300 NO Maximum Displacement 0.120302 0.001800 NO RMS Displacement 0.029667 0.001200 NO Predicted change in Energy=-5.248429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:55:21 2009, MaxMem= 157286400 cpu: 0.3 (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 2.415460 4.461939 1.313981 2 1 0 2.019796 3.635229 1.964651 3 1 0 1.538057 4.890631 0.755967 4 6 0 3.375608 3.856944 0.298442 5 1 0 3.651289 4.637253 -0.459467 6 1 0 2.821811 3.047254 -0.247215 7 6 0 4.630956 3.261315 0.909287 8 1 0 4.445136 3.013528 1.988093 9 1 0 4.870880 2.298862 0.385686 10 6 0 5.824352 4.185545 0.796026 11 1 0 5.548263 5.192537 1.213922 12 1 0 6.071927 4.339366 -0.287246 13 6 0 7.046703 3.648472 1.513788 14 1 0 7.612528 2.969911 0.823083 15 1 0 6.741473 3.029791 2.398451 16 6 0 7.960006 4.769983 1.969989 17 1 0 9.002738 4.375219 2.090471 18 1 0 8.002933 5.562654 1.177232 19 6 0 7.491327 5.362056 3.283762 20 1 0 6.373171 5.268813 3.360674 21 1 0 7.927165 4.773998 4.133819 22 6 0 7.869375 6.819898 3.432573 23 1 0 8.985912 6.905015 3.496599 24 1 0 7.546061 7.384576 2.518052 25 6 0 7.243760 7.451942 4.662122 26 1 0 7.040636 6.663574 5.434451 27 1 0 7.973222 8.177462 5.110981 28 6 0 5.961427 8.220533 4.383288 29 1 0 5.564148 8.622015 5.355891 30 1 0 6.203238 9.104884 3.733096 31 6 0 5.301296 7.154070 3.562404 32 6 0 4.041342 6.647714 4.363000 33 6 0 4.200328 7.857634 2.677399 34 6 0 3.246831 5.399747 3.631469 35 1 0 3.989388 6.767551 5.429707 36 6 0 3.434630 6.854058 1.637635 37 1 0 4.276306 8.900423 2.427251 38 6 0 3.021336 5.520627 2.153230 39 1 0 2.920752 4.558900 4.206383 40 1 0 3.237497 7.161432 0.631117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123998 0.000000 3 H 1.124719 1.808044 0.000000 4 C 1.522900 2.159546 2.157414 0.000000 5 H 2.168670 3.089040 2.450965 1.122189 0.000000 6 H 2.145644 2.425138 2.460170 1.122510 1.805874 7 C 2.552195 2.841085 3.499172 1.517829 2.174038 8 H 2.583003 2.503865 3.673249 2.170290 3.042569 9 H 3.401429 3.522455 4.238170 2.161265 2.769432 10 C 3.459077 4.017858 4.344085 2.520300 2.550001 11 H 3.218422 3.929234 4.047545 2.709675 2.589803 12 H 3.993582 4.688989 4.684886 2.801052 2.444971 13 C 4.706385 5.047103 5.697581 3.872656 4.049723 14 H 5.429240 5.746693 6.371253 4.360454 4.485128 15 H 4.684177 4.780060 5.765069 4.052563 4.505648 16 C 5.591710 6.047627 6.536806 4.964314 4.948223 17 H 6.633452 7.023169 7.600527 5.928285 5.933704 18 H 5.696501 6.335055 6.513347 5.009376 4.740459 19 C 5.518575 5.887244 6.484860 5.302513 5.411376 20 H 4.528076 4.854828 5.505074 4.511765 4.732967 21 H 6.199012 6.395240 7.228014 6.022273 6.276949 22 C 6.308215 6.820153 7.139459 6.228628 6.140371 23 H 7.341885 7.846346 8.187756 7.141040 7.017934 24 H 6.026164 6.701004 6.739496 5.896060 5.619843 25 C 6.592620 7.009526 7.373832 6.850425 6.859956 26 H 6.574019 6.813166 7.437064 6.905664 7.094499 27 H 7.688370 8.122473 8.436869 7.935079 7.889365 28 C 6.010121 6.512394 6.619056 6.512553 6.452047 29 H 6.599810 6.995068 7.161839 7.285150 7.304502 30 H 6.461913 7.109551 6.956086 6.879914 6.636999 31 C 4.542139 5.069843 5.211642 5.023223 5.023180 32 C 4.088718 4.348999 4.729108 4.975162 5.239302 33 C 4.071290 4.805355 4.425233 4.727063 4.529042 34 C 2.634655 2.719820 3.383433 3.675037 4.180997 35 H 4.973157 5.069256 5.601401 5.931125 6.271750 36 C 2.620246 3.531226 2.868688 3.283233 3.059249 37 H 4.939864 5.747009 5.135136 5.547952 5.186367 38 C 1.480623 2.143215 2.132922 2.516663 2.829024 39 H 2.937807 2.586553 3.731925 3.996454 4.723344 40 H 2.903327 3.961719 2.839052 3.324062 2.780661 6 7 8 9 10 6 H 0.000000 7 C 2.157852 0.000000 8 H 2.762775 1.122385 0.000000 9 H 2.271417 1.121622 1.805468 0.000000 10 C 3.376286 1.513679 2.167229 2.153383 0.000000 11 H 3.764398 2.159600 2.562091 3.085154 1.124676 12 H 3.497771 2.161084 3.095394 2.461505 1.121799 13 C 4.616525 2.520148 2.719608 2.797904 1.515840 14 H 4.909428 2.997018 3.375133 2.856266 2.162422 15 H 4.729017 2.593356 2.332771 2.843343 2.178220 16 C 5.855325 3.805751 3.929347 4.261356 2.506148 17 H 6.740335 4.663524 4.757774 4.928468 3.437106 18 H 5.932984 4.091233 4.451231 4.592236 2.605372 19 C 6.295275 4.270008 4.058771 4.964750 3.217424 20 H 5.528502 3.615890 3.269190 4.464083 2.837621 21 H 6.945483 4.852918 4.452855 5.432833 3.988604 22 C 7.297368 5.433032 5.319810 6.222078 4.251272 23 H 8.178911 6.239902 6.167487 6.915772 4.968307 24 H 6.984095 5.299739 5.385410 6.129278 4.020380 25 C 7.940812 6.202570 5.889163 7.104414 5.256498 26 H 7.947175 6.152970 5.651269 7.017734 5.397682 27 H 9.031408 7.279662 6.990425 8.155420 6.258745 28 C 7.619814 6.199410 5.928659 7.227468 5.400775 29 H 8.366192 7.027107 6.636970 8.072535 6.367287 30 H 7.998237 6.677819 6.575757 7.700796 5.741937 31 C 6.125927 4.758354 4.511713 5.818062 4.091281 32 C 5.975337 4.872728 4.360108 5.951443 4.686653 33 C 5.795983 4.943461 4.899024 6.049920 4.434102 34 C 4.556210 3.728132 3.135389 4.773692 4.019657 35 H 6.887038 5.756691 5.113228 6.796202 5.612918 36 C 4.291848 3.856098 3.986679 4.937610 3.679679 37 H 6.597568 5.850601 5.905666 6.935568 5.223736 38 C 3.452466 3.040191 2.887909 4.113975 3.388414 39 H 4.704189 3.934382 3.103664 4.848556 4.494533 40 H 4.227377 4.150906 4.528231 5.135441 3.946507 11 12 13 14 15 11 H 0.000000 12 H 1.804336 0.000000 13 C 2.172413 2.161307 0.000000 14 H 3.058433 2.341301 1.121462 0.000000 15 H 2.739403 3.062066 1.121855 1.801140 0.000000 16 C 2.562556 2.974119 1.516584 2.162497 2.167180 17 H 3.656466 3.774186 2.164901 2.348158 2.649216 18 H 2.482688 2.714758 2.166042 2.645781 3.081891 19 C 2.844024 3.976517 2.503371 3.433946 2.604902 20 H 2.301051 3.776498 2.547574 3.641472 2.464698 21 H 3.789479 4.814211 2.984390 3.783477 2.731232 22 C 3.599761 4.818808 3.796902 4.658091 4.087356 23 H 4.467732 5.421379 4.277515 4.951658 4.610943 24 H 3.239905 4.395005 3.900817 4.729334 4.430103 25 C 4.457545 5.963017 4.941379 5.912936 4.993187 26 H 4.712112 6.251253 4.945955 5.935902 4.744594 27 H 5.475151 6.891064 5.857473 6.755351 5.947566 28 C 4.402766 6.073677 5.505960 6.555168 5.611760 29 H 5.377498 7.102388 6.457232 7.529176 6.434712 30 H 4.699116 6.236229 5.950562 6.934852 6.243215 31 C 3.069849 4.830760 4.419558 5.509343 4.520904 32 C 3.782201 5.574633 5.113283 6.229817 4.923366 33 C 3.325873 4.966911 5.212762 6.242710 5.462902 34 C 3.344258 4.945898 4.689410 5.731531 4.398813 35 H 4.762730 6.551076 5.866025 6.983566 5.543765 36 C 2.721695 4.121186 4.830961 5.762371 5.112638 37 H 4.103469 5.603212 6.007703 6.991044 6.367275 38 C 2.715751 4.081348 4.485246 5.417978 4.483728 39 H 4.032385 5.492795 5.010231 5.998697 4.494964 40 H 3.091253 4.103832 5.256429 6.061897 5.698401 16 17 18 19 20 16 C 0.000000 17 H 1.121447 0.000000 18 H 1.121888 1.801004 0.000000 19 C 1.515325 2.163828 2.177027 0.000000 20 H 2.168152 3.053939 2.740417 1.124670 0.000000 21 H 2.164083 2.343321 3.060903 1.121768 1.804853 22 C 2.519825 3.010349 2.585549 1.513396 2.156307 23 H 2.818046 2.894364 2.854408 2.158658 3.085782 24 H 2.703298 3.370602 2.307797 2.163306 2.561666 25 C 3.866975 4.378769 4.036114 2.515709 2.686587 26 H 4.053817 4.502068 4.501328 2.553926 2.586779 27 H 4.634320 4.963913 4.723610 3.390791 3.752863 28 C 4.660968 5.412302 4.637980 3.423513 3.150861 29 H 5.660620 6.365700 5.724382 4.316836 3.984893 30 H 4.998615 5.736301 4.724271 3.983697 3.857852 31 C 3.910038 4.856879 3.939606 2.843447 2.178028 32 C 4.960676 5.911351 5.198142 3.836675 2.888504 33 C 4.916218 5.961110 4.687989 4.174478 3.448204 34 C 5.036977 6.046057 5.354468 4.258882 3.140777 35 H 5.632560 6.481313 5.970248 4.340976 3.494214 36 C 4.993281 6.111753 4.769600 4.625212 3.757244 37 H 5.553311 6.552102 5.156645 4.856955 4.296128 38 C 4.998750 6.090407 5.076479 4.613466 3.571572 39 H 5.517254 6.442156 6.000986 4.731432 3.624692 40 H 5.460192 6.567396 5.056056 5.326288 4.567815 21 22 23 24 25 21 H 0.000000 22 C 2.163513 0.000000 23 H 2.463377 1.121606 0.000000 24 H 3.093713 1.122383 1.805742 0.000000 25 C 2.813811 1.517454 2.166257 2.166325 0.000000 26 H 2.459283 2.172271 2.756386 3.046422 1.122175 27 H 3.541262 2.161208 2.291483 2.744890 1.122483 28 C 3.975545 2.550667 3.415305 2.586309 1.520808 29 H 4.678092 3.501550 4.255999 3.675944 2.161361 30 H 4.678576 2.843851 3.555085 2.497792 2.162867 31 C 3.589769 2.592982 3.693609 2.486518 2.251949 32 C 4.320065 3.943245 5.026493 4.028629 3.315379 33 C 5.051662 3.887041 4.947766 3.382766 3.655980 34 C 4.748626 4.839866 5.934735 4.864424 4.609685 35 H 4.599963 4.364124 5.359202 4.637712 3.412991 36 C 5.544407 4.784342 5.854491 4.237976 4.900454 37 H 5.767887 4.271931 5.225470 3.605181 3.987296 38 C 5.342972 5.179604 6.268759 4.907192 5.277630 39 H 5.011557 5.495431 6.541728 5.677005 5.221665 40 H 6.321530 5.423937 6.428142 4.708931 5.690654 26 27 28 29 30 26 H 0.000000 27 H 1.807265 0.000000 28 C 2.166508 2.139792 0.000000 29 H 2.453911 2.461960 1.124711 0.000000 30 H 3.091253 2.427246 1.123966 1.809714 0.000000 31 C 2.602009 3.253400 1.498988 2.332498 2.155994 32 C 3.184969 4.284774 2.482116 2.683772 3.332906 33 C 4.134546 4.501038 2.478553 3.101388 2.584914 34 C 4.386453 5.678330 3.986364 4.327424 4.741172 35 H 3.053023 4.237967 2.663660 2.433999 3.639058 36 C 5.239788 5.866374 3.973734 4.635293 4.137918 37 H 4.657066 4.625178 2.669825 3.211383 2.336686 38 C 5.312957 6.350452 4.572394 5.132401 5.046521 39 H 4.786570 6.280107 4.762831 4.981748 5.627139 40 H 6.146849 6.597620 4.756078 5.465354 4.711146 31 32 33 34 35 31 C 0.000000 32 C 1.576336 0.000000 33 C 1.578090 2.080969 0.000000 34 C 2.702452 1.650396 2.803679 0.000000 35 H 2.314588 1.074673 2.967823 2.378222 0.000000 36 C 2.697996 2.799694 1.635410 2.475007 3.833411 37 H 2.321406 2.979434 1.075061 3.842485 3.694077 38 C 3.138810 2.682130 2.669527 1.500217 3.636928 39 H 3.580029 2.375583 3.854446 1.069522 2.741650 40 H 3.584936 3.851886 2.366223 3.479329 4.873084 36 37 38 39 40 36 C 0.000000 37 H 2.349366 0.000000 38 C 1.488183 3.615668 0.000000 39 H 3.482856 4.883816 2.269466 0.000000 40 H 1.070710 2.707270 2.248509 4.433512 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6597573 0.4573128 0.3075132 Leave Link 202 at Thu May 7 15:55:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:55:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 544.545129347 ECS= 6.021553947 EG= 0.754362332 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 551.321045625 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.7608971337 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 Leave Link 301 at Thu May 7 15:55:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:55:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:55:24 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 15:55:25 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.284653673714274 DIIS: error= 3.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.284653673714274 IErMin= 1 ErrMin= 3.56D-03 ErrMax= 3.56D-03 EMaxC= 1.00D-01 BMatC= 8.01D-04 BMatP= 8.01D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.71D-04 MaxDP=1.11D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.281545504967085 Delta-E= -0.003108168747 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.281545504967085 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 8.01D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.516D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.67D-04 MaxDP=7.41D-03 DE=-3.11D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.280789332995141 Delta-E= -0.000756171972 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.280789332995141 IErMin= 3 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.186D+00-0.679D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.185D+00-0.677D+00 0.149D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=2.28D-03 DE=-7.56D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.280719436371783 Delta-E= -0.000069896623 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.280719436371783 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.245D-01-0.499D-01-0.231D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.244D-01-0.498D-01-0.231D+00 0.126D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=1.10D-03 DE=-6.99D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.280709032229083 Delta-E= -0.000010404143 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.280709032229083 IErMin= 5 ErrMin= 6.19D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-01 0.887D-01-0.401D-01-0.764D+00 0.174D+01 Coeff: -0.275D-01 0.887D-01-0.401D-01-0.764D+00 0.174D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=7.63D-04 DE=-1.04D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.280705610161590 Delta-E= -0.000003422067 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.280705610161590 IErMin= 6 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.953D-02-0.339D-01 0.520D-01 0.116D+00-0.632D+00 0.149D+01 Coeff: 0.953D-02-0.339D-01 0.520D-01 0.116D+00-0.632D+00 0.149D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.25D-04 DE=-3.42D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.280704775120967 Delta-E= -0.000000835041 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.280704775120967 IErMin= 7 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 5.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.301D-03-0.229D-02 0.210D-01 0.259D-01-0.616D+00 Coeff-Com: 0.157D+01 Coeff: 0.225D-03-0.301D-03-0.229D-02 0.210D-01 0.259D-01-0.616D+00 Coeff: 0.157D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=2.49D-04 DE=-8.35D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.280704323297414 Delta-E= -0.000000451824 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.280704323297414 IErMin= 8 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-03 0.329D-02-0.524D-02-0.135D-01 0.634D-01-0.127D+00 Coeff-Com: -0.470D+00 0.155D+01 Coeff: -0.984D-03 0.329D-02-0.524D-02-0.135D-01 0.634D-01-0.127D+00 Coeff: -0.470D+00 0.155D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.28D-04 DE=-4.52D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.280704000102446 Delta-E= -0.000000323195 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.280704000102446 IErMin= 9 ErrMin= 9.86D-06 ErrMax= 9.86D-06 EMaxC= 1.00D-01 BMatC= 8.39D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.328D-02-0.447D-02-0.109D-01 0.504D-01-0.720D-01 Coeff-Com: -0.596D-01-0.502D+00 0.160D+01 Coeff: -0.101D-02 0.328D-02-0.447D-02-0.109D-01 0.504D-01-0.720D-01 Coeff: -0.596D-01-0.502D+00 0.160D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.21D-04 DE=-3.23D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.280703749542795 Delta-E= -0.000000250560 Rises=F Damp=F DIIS: error= 7.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.280703749542795 IErMin=10 ErrMin= 7.59D-06 ErrMax= 7.59D-06 EMaxC= 1.00D-01 BMatC= 5.83D-09 BMatP= 8.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-03 0.180D-02-0.278D-02-0.100D-01 0.445D-01-0.728D-01 Coeff-Com: 0.117D+00-0.434D+00-0.313D+00 0.167D+01 Coeff: -0.574D-03 0.180D-02-0.278D-02-0.100D-01 0.445D-01-0.728D-01 Coeff: 0.117D+00-0.434D+00-0.313D+00 0.167D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.55D-04 DE=-2.51D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.280703542210517 Delta-E= -0.000000207332 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.280703542210517 IErMin=11 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 5.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-03 0.169D-02-0.166D-02-0.113D-01 0.417D-01-0.907D-01 Coeff-Com: 0.125D+00-0.525D-01-0.375D+00 0.107D+00 0.126D+01 Coeff: -0.576D-03 0.169D-02-0.166D-02-0.113D-01 0.417D-01-0.907D-01 Coeff: 0.125D+00-0.525D-01-0.375D+00 0.107D+00 0.126D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.65D-04 DE=-2.07D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.280703448765053 Delta-E= -0.000000093445 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.280703448765053 IErMin=12 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-05-0.130D-03 0.250D-03 0.467D-03 0.260D-03 0.527D-02 Coeff-Com: 0.879D-02-0.723D-01 0.233D-01-0.373D+00-0.226D-01 0.143D+01 Coeff: -0.427D-05-0.130D-03 0.250D-03 0.467D-03 0.260D-03 0.527D-02 Coeff: 0.879D-02-0.723D-01 0.233D-01-0.373D+00-0.226D-01 0.143D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.00D-04 DE=-9.34D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.280703392181295 Delta-E= -0.000000056584 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.280703392181295 IErMin=13 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-04 0.963D-04 0.282D-03-0.175D-02 0.582D-02-0.109D-01 Coeff-Com: 0.199D-01-0.410D-01 0.284D-01-0.558D-01-0.353D+00 0.747D+00 Coeff-Com: 0.661D+00 Coeff: -0.783D-04 0.963D-04 0.282D-03-0.175D-02 0.582D-02-0.109D-01 Coeff: 0.199D-01-0.410D-01 0.284D-01-0.558D-01-0.353D+00 0.747D+00 Coeff: 0.661D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.63D-05 DE=-5.66D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.280703384197409 Delta-E= -0.000000007984 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.280703384197409 IErMin=14 ErrMin= 9.60D-07 ErrMax= 9.60D-07 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-04 0.260D-03-0.374D-03-0.157D-03-0.481D-03 0.862D-02 Coeff-Com: -0.170D-01 0.289D-02-0.181D-01-0.449D-03 0.410D-01-0.277D+00 Coeff-Com: -0.787D-01 0.134D+01 Coeff: -0.749D-04 0.260D-03-0.374D-03-0.157D-03-0.481D-03 0.862D-02 Coeff: -0.170D-01 0.289D-02-0.181D-01-0.449D-03 0.410D-01-0.277D+00 Coeff: -0.787D-01 0.134D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=7.41D-05 DE=-7.98D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.280703379138799 Delta-E= -0.000000005059 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.280703379138799 IErMin=15 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-04 0.297D-03-0.546D-03 0.136D-03-0.358D-05 0.521D-02 Coeff-Com: -0.133D-01 0.686D-02-0.732D-02 0.828D-02 0.126D-01-0.179D+00 Coeff-Com: -0.145D+00 0.848D+00 0.465D+00 Coeff: -0.849D-04 0.297D-03-0.546D-03 0.136D-03-0.358D-05 0.521D-02 Coeff: -0.133D-01 0.686D-02-0.732D-02 0.828D-02 0.126D-01-0.179D+00 Coeff: -0.145D+00 0.848D+00 0.465D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=4.97D-06 DE=-5.06D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.280703378636986 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.280703378636986 IErMin=16 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.103D-03 0.165D-03 0.147D-03-0.657D-03-0.118D-02 Coeff-Com: 0.428D-02 0.166D-02 0.210D-02-0.615D-03-0.134D-01 0.690D-01 Coeff-Com: 0.483D-01-0.455D+00-0.111D+00 0.146D+01 Coeff: 0.296D-04-0.103D-03 0.165D-03 0.147D-03-0.657D-03-0.118D-02 Coeff: 0.428D-02 0.166D-02 0.210D-02-0.615D-03-0.134D-01 0.690D-01 Coeff: 0.483D-01-0.455D+00-0.111D+00 0.146D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=1.00D-05 DE=-5.02D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.280703378532280 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.280703378532280 IErMin=17 ErrMin= 8.25D-08 ErrMax= 8.25D-08 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 6.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-05-0.339D-04 0.422D-04 0.854D-04-0.268D-03-0.224D-04 Coeff-Com: 0.475D-03 0.113D-02 0.313D-02-0.812D-03-0.791D-02 0.381D-01 Coeff-Com: 0.230D-01-0.222D+00-0.767D-01 0.582D+00 0.659D+00 Coeff: 0.984D-05-0.339D-04 0.422D-04 0.854D-04-0.268D-03-0.224D-04 Coeff: 0.475D-03 0.113D-02 0.313D-02-0.812D-03-0.791D-02 0.381D-01 Coeff: 0.230D-01-0.222D+00-0.767D-01 0.582D+00 0.659D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=5.51D-07 DE=-1.05D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.280703378525459 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.73D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.280703378525459 IErMin=18 ErrMin= 5.73D-08 ErrMax= 5.73D-08 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-05 0.201D-04-0.300D-04-0.217D-04 0.125D-03-0.771D-04 Coeff-Com: -0.387D-03 0.481D-04-0.570D-03 0.940D-03 0.193D-02-0.160D-01 Coeff-Com: -0.916D-02 0.956D-01 0.328D-01-0.363D+00-0.168D+00 0.143D+01 Coeff: -0.604D-05 0.201D-04-0.300D-04-0.217D-04 0.125D-03-0.771D-04 Coeff: -0.387D-03 0.481D-04-0.570D-03 0.940D-03 0.193D-02-0.160D-01 Coeff: -0.916D-02 0.956D-01 0.328D-01-0.363D+00-0.168D+00 0.143D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=8.21D-07 DE=-6.82D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.280703378524436 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.280703378524436 IErMin=19 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 2.16D-14 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-05-0.415D-05 0.999D-06 0.453D-04-0.103D-03 0.134D-03 Coeff-Com: -0.191D-04 0.247D-04 0.245D-03-0.489D-03-0.763D-03 0.670D-02 Coeff-Com: 0.359D-02-0.390D-01-0.146D-01 0.160D+00 0.846D-01-0.866D+00 Coeff-Com: 0.167D+01 Coeff: 0.136D-05-0.415D-05 0.999D-06 0.453D-04-0.103D-03 0.134D-03 Coeff: -0.191D-04 0.247D-04 0.245D-03-0.489D-03-0.763D-03 0.670D-02 Coeff: 0.359D-02-0.390D-01-0.146D-01 0.160D+00 0.846D-01-0.866D+00 Coeff: 0.167D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.76D-07 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.280703378523072 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.49D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.280703378523072 IErMin=20 ErrMin= 5.49D-09 ErrMax= 5.49D-09 EMaxC= 1.00D-01 BMatC= 2.35D-15 BMatP= 2.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.51D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.52D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.52D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.52D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.55D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.452D-04 0.105D-03-0.637D-04-0.357D-05 0.149D-03-0.165D-05 Coeff-Com: -0.784D-03-0.190D-03 0.351D-02 0.188D-02-0.170D-01-0.118D-01 Coeff-Com: 0.154D+00-0.594D+00 0.146D+01 Coeff: -0.452D-04 0.105D-03-0.637D-04-0.357D-05 0.149D-03-0.165D-05 Coeff: -0.784D-03-0.190D-03 0.351D-02 0.188D-02-0.170D-01-0.118D-01 Coeff: 0.154D+00-0.594D+00 0.146D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=7.06D-08 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=3.74D-09 MaxDP=7.06D-08 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.280703378523 A.U. after 21 cycles Convg = 0.3741D-08 -V/T = 1.0020 KE=-1.429296907221D+02 PE=-1.076006283153D+03 EE= 5.804557801200D+02 Leave Link 502 at Thu May 7 15:55:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:55:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:55:25 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.1425129740 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:55:25 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 3.409D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:55:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:55:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.757848459903 Leave Link 401 at Thu May 7 15:55:27 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:55:32 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000376 CU -0.000953 UV -0.000445 TOTAL -230.490194 ITN= 1 MaxIt= 64 E= -230.4884205081 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4903583948 DE=-1.94D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4907935455 DE=-4.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4909228836 DE=-1.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4912522818 DE=-3.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4912871379 DE=-3.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4912910471 DE=-3.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4912909463 DE= 1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4912899082 DE= 1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4912890729 DE= 8.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4912885436 DE= 5.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4912882550 DE= 2.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4912881201 DE= 1.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4912880720 DE= 4.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4912880689 DE= 3.12D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.4924383123 ( 2) 0.7105293 ( 3)-0.3879805 ( 8)-0.2185969 ( 5)-0.2172670 ( 24)-0.1468484 ( 26) 0.1325127 ( 29) 0.1249891 ( 35)-0.1229050 ( 51)-0.1206505 ( 79)-0.1154361 ( 14) 0.1117740 ( 7)-0.1113383 ( 12)-0.1084200 ( 61)-0.0992203 ( 90)-0.0899323 ( 28) 0.0897783 ( 55)-0.0800648 ( 107)-0.0763001 ( 63) 0.0693770 ( 42) 0.0675151 ( 38) 0.0667994 ( 46) 0.0654099 ( 36)-0.0652782 ( 59)-0.0596447 ( 16) 0.0516314 ( 4) 0.0467348 ( 110) 0.0454376 ( 37) 0.0419488 ( 66) 0.0417085 ( 13) 0.0398326 ( 120)-0.0389245 ( 60)-0.0388421 ( 44) 0.0386845 ( 112) 0.0373311 ( 57) 0.0354002 ( 150)-0.0346291 ( 53) 0.0320724 ( 62) 0.0311712 ( 34) 0.0307137 ( 47) 0.0299455 ( 105) 0.0297535 ( 119)-0.0296959 ( 134)-0.0295901 ( 21)-0.0295564 ( 126)-0.0294579 ( 75) 0.0291954 ( 48)-0.0289730 ( 128) 0.0285977 ( 124) 0.0271079 ( 58) 0.0264791 ( ( 2) EIGENVALUE -230.4912880861 ( 3) 0.6658787 ( 2) 0.4119228 ( 26)-0.2341650 ( 29)-0.2171783 ( 14)-0.1960393 ( 7) 0.1950676 ( 12) 0.1920255 ( 55) 0.1329079 ( 5)-0.1272123 ( 8)-0.1235123 ( 66)-0.0822718 ( 13)-0.0812782 ( 24)-0.0805100 ( 110)-0.0777238 ( 35)-0.0683616 ( 51)-0.0672969 ( 79)-0.0665504 ( 60) 0.0663416 ( 44)-0.0662914 ( 57)-0.0587708 ( 61)-0.0573249 ( 34)-0.0533041 ( 90)-0.0519945 ( 75)-0.0500840 ( 28) 0.0495086 ( 119) 0.0494423 ( 21) 0.0486437 ( 124)-0.0481490 ( 107)-0.0455094 ( 40)-0.0446829 ( 42) 0.0418505 ( 63) 0.0414728 ( 50)-0.0382894 ( 88)-0.0382189 ( 10)-0.0381665 ( 157)-0.0379332 ( 36)-0.0371838 ( 46) 0.0361805 ( 22) 0.0361232 ( 38) 0.0360908 ( 103)-0.0355316 ( 146) 0.0353512 ( 59)-0.0349679 ( 74)-0.0345659 ( 108) 0.0326026 ( 130)-0.0314905 ( 16) 0.0297761 ( 158) 0.0296981 ( 72) 0.0292147 ( 30) 0.0289121 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.169218D+01 2 0.818387D-03 0.188852D+01 3 -0.199982D+00 -0.382428D-01 0.510141D+00 4 0.157603D+00 -0.140748D-01 0.728917D+00 0.148404D+01 5 -0.339034D+00 0.613767D-01 0.205689D+00 0.207215D+00 0.307399D+00 6 -0.360441D-01 -0.164039D-02 -0.207834D-01 -0.103258D+00 -0.377492D-02 6 6 0.117725D+00 Density Matrix for State 1 1 2 3 4 5 1 0.174119D+01 2 -0.818301D-03 0.188138D+01 3 0.199980D+00 0.382432D-01 0.853001D+00 4 -0.157607D+00 0.140744D-01 -0.728908D+00 0.113827D+01 5 0.339041D+00 -0.613748D-01 -0.205687D+00 -0.207221D+00 0.257786D+00 6 0.360428D-01 0.163980D-02 0.207826D-01 0.103259D+00 0.377643D-02 6 6 0.128372D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.171668D+01 2 0.429347D-07 0.188495D+01 3 -0.581911D-06 0.237701D-06 0.681571D+00 4 -0.186307D-05 -0.196995D-06 0.429404D-05 0.131116D+01 5 0.326148D-05 0.959287D-06 0.106500D-05 -0.346284D-05 0.282592D+00 6 -0.613167D-06 -0.297399D-06 -0.397472D-06 0.357343D-06 0.757068D-06 6 6 0.123049D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 15:58:34 2009, MaxMem= 157286400 cpu: 181.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 15:58:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 15:58:35 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0011502 Derivative Coupling 0.0002168824 -0.0005439937 0.0002369480 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011805354 -0.0016077678 0.0015063047 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0372235690 0.0039874197 0.0266241924 0.0273642879 -0.0193950832 0.0200291145 -0.0077920453 0.0063263828 -0.0586738142 -0.0051389581 0.0023578004 -0.0126016936 0.0027159669 -0.0078242868 0.0035504454 0.0144423068 0.0268878326 0.0076104357 0.0079055968 -0.0014245848 -0.0073909626 0.0020085739 -0.0118713658 0.0163851881 -0.0000055029 0.0009652026 0.0009364685 -0.0056740746 0.0021424441 0.0017873731 Unscaled Gradient Difference -0.0003455448 -0.0007501730 0.0015515649 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021952015 -0.0035295877 0.0059151271 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0359563731 -0.0636231715 0.0502124847 0.0645601566 0.0983699456 -0.0311998000 -0.0797262572 -0.0174391877 -0.0168084900 -0.0340324386 -0.0290113931 -0.0674789183 -0.0128976256 0.0094384588 -0.0008913247 0.0312164526 0.0519948288 -0.0026918122 -0.0000159598 -0.0024020486 0.0107346156 -0.0090908303 -0.0375205502 0.0508655863 0.0129409272 -0.0052951680 -0.0007724937 -0.0063700515 -0.0002319534 0.0005634602 Gradient of iOther State 0.0009530193 0.0000959233 -0.0015958679 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0168362673 0.0104840628 0.0011165076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1216385735 -0.0225379830 -0.0496713926 -0.0553395973 0.0404956918 0.0801617531 0.0169339799 0.0986488811 0.0709880710 -0.0092271093 -0.0544482109 0.0654552745 0.0076941293 -0.0001853206 -0.0014392198 -0.0306609819 -0.0156663668 -0.0714799476 -0.0002259930 0.0005274507 -0.0024480496 -0.0381925251 -0.0547807297 -0.0878180301 -0.0025516668 0.0017034859 -0.0027828198 0.0058144388 -0.0043368846 -0.0004862787 Gradient of iVec State. 0.0006074744 -0.0006542496 -0.0000443031 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0190314689 0.0069544751 0.0070316347 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1575949466 -0.0861611545 0.0005410922 0.0092205592 0.1388656374 0.0489619531 -0.0627922773 0.0812096935 0.0541795809 -0.0432595479 -0.0834596040 -0.0020236437 -0.0052034963 0.0092531382 -0.0023305445 0.0005554706 0.0363284619 -0.0741717598 -0.0002419528 -0.0018745979 0.0082865660 -0.0472833555 -0.0923012799 -0.0369524438 0.0103892604 -0.0035916821 -0.0035553135 -0.0005556127 -0.0045688379 0.0000771815 The angle between DerCp and UGrDif has cos= 0.218 and it is: 1.351 rad or : 77.40 degrees. The length**2 of DerCp is:0.0090 and GrDif is:0.0446 But the length of DerCp is:0.0950 and GrDif is:0.2112 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0950) and UGrDif(L=0.2112) is 77.40 degs Angle of Force (L=0.3100) and UGrDif(L=0.2112) is 57.47 degs Angle of Force (L=0.3100) and DerCp (L=0.0950) is 108.12 degs Projected Gradient of iVec State. 0.0012481838 -0.0007525705 -0.0011443637 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0152506510 0.0078885608 0.0037226745 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0694176288 -0.0209420057 -0.0072415144 -0.0108639395 0.0186129346 0.1074678099 0.0001663706 0.1067664488 -0.0162406522 -0.0190449338 -0.0529286173 0.0424486508 0.0108171478 -0.0110362280 0.0037114778 -0.0073787494 0.0272696228 -0.0604916017 0.0113744864 -0.0017238099 -0.0125763524 -0.0358529858 -0.0747117454 -0.0603703146 -0.0016941544 0.0027657497 -0.0014602127 -0.0029384034 -0.0012083400 0.0021743987 Projected Ivec Gradient: RMS= 0.02037 MAX= 0.10747 Leave Link 1003 at Thu May 7 15:59:40 2009, MaxMem= 157286400 cpu: 65.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.157594947 RMS 0.028297312 Leave Link 716 at Thu May 7 15:59:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 15:59:41 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.295945340 ECS= 1.758588287 EG= 0.247271967 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.301805593 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.5862274280 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 Leave Link 301 at Thu May 7 15:59:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 15:59:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:59:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 15:59:44 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.358221536983038 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.358221536983038 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 5.33D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.68D-03 MaxDP=1.11D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.356050463113817 Delta-E= -0.002171073869 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.356050463113817 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 8.80D-05 BMatP= 5.33D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.513D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.507D+00 0.151D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=7.44D-03 DE=-2.17D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.355473236098561 Delta-E= -0.000577227015 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.355473236098561 IErMin= 3 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 8.80D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.224D+00-0.823D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.224D+00-0.820D+00 0.160D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.05D-04 MaxDP=2.46D-03 DE=-5.77D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.355404893579220 Delta-E= -0.000068342519 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.355404893579220 IErMin= 4 ErrMin= 9.30D-05 ErrMax= 9.30D-05 EMaxC= 1.00D-01 BMatC= 7.89D-07 BMatP= 6.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.944D-01-0.477D+00 0.140D+01 Coeff: -0.149D-01 0.944D-01-0.477D+00 0.140D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=1.12D-03 DE=-6.83D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.355395827489701 Delta-E= -0.000009066090 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.355395827489701 IErMin= 5 ErrMin= 5.52D-05 ErrMax= 5.52D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 7.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.234D-01 0.122D+00-0.913D+00 0.178D+01 Coeff: -0.110D-01 0.234D-01 0.122D+00-0.913D+00 0.178D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=6.95D-04 DE=-9.07D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.355393092471374 Delta-E= -0.000002735018 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.355393092471374 IErMin= 6 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.387D-01 0.252D-01 0.253D+00-0.936D+00 0.168D+01 Coeff: 0.113D-01-0.387D-01 0.252D-01 0.253D+00-0.936D+00 0.168D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.12D-05 MaxDP=3.67D-04 DE=-2.74D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.355392176544001 Delta-E= -0.000000915927 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.355392176544001 IErMin= 7 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-02 0.108D-01-0.372D-01 0.117D+00-0.102D-01-0.849D+00 Coeff-Com: 0.177D+01 Coeff: -0.221D-02 0.108D-01-0.372D-01 0.117D+00-0.102D-01-0.849D+00 Coeff: 0.177D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=3.15D-04 DE=-9.16D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.355391612859620 Delta-E= -0.000000563684 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.355391612859620 IErMin= 8 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.342D-02 0.269D-01-0.213D+00 0.238D+00 0.850D+00 Coeff-Com: -0.308D+01 0.318D+01 Coeff: -0.232D-02 0.342D-02 0.269D-01-0.213D+00 0.238D+00 0.850D+00 Coeff: -0.308D+01 0.318D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=4.71D-04 DE=-5.64D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.355391016898793 Delta-E= -0.000000595961 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.355391016898793 IErMin= 9 ErrMin= 7.40D-06 ErrMax= 7.40D-06 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-03-0.172D-02-0.104D-01 0.944D-01-0.152D+00-0.107D+00 Coeff-Com: 0.959D+00-0.202D+01 0.224D+01 Coeff: 0.988D-03-0.172D-02-0.104D-01 0.944D-01-0.152D+00-0.107D+00 Coeff: 0.959D+00-0.202D+01 0.224D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=4.25D-04 DE=-5.96D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.355390736611710 Delta-E= -0.000000280287 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.355390736611710 IErMin=10 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 4.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03 0.210D-03-0.858D-02 0.514D-01-0.871D-01 0.599D-02 Coeff-Com: 0.181D+00-0.200D-01-0.747D+00 0.162D+01 Coeff: 0.127D-03 0.210D-03-0.858D-02 0.514D-01-0.871D-01 0.599D-02 Coeff: 0.181D+00-0.200D-01-0.747D+00 0.162D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=1.90D-04 DE=-2.80D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.355390692058791 Delta-E= -0.000000044553 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.355390692058791 IErMin=11 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.165D-02 0.538D-02-0.142D-01 0.744D-02 0.547D-01 Coeff-Com: -0.126D+00 0.222D-01 0.257D+00-0.737D+00 0.153D+01 Coeff: 0.340D-03-0.165D-02 0.538D-02-0.142D-01 0.744D-02 0.547D-01 Coeff: -0.126D+00 0.222D-01 0.257D+00-0.737D+00 0.153D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=4.78D-05 DE=-4.46D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.355390688612317 Delta-E= -0.000000003446 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.355390688612317 IErMin=12 ErrMin= 7.70D-07 ErrMax= 7.70D-07 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04 0.284D-03-0.190D-02 0.736D-02-0.103D-01-0.447D-02 Coeff-Com: 0.274D-01 0.484D-03-0.751D-01 0.175D+00-0.542D+00 0.142D+01 Coeff: -0.261D-04 0.284D-03-0.190D-02 0.736D-02-0.103D-01-0.447D-02 Coeff: 0.274D-01 0.484D-03-0.751D-01 0.175D+00-0.542D+00 0.142D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.15D-05 DE=-3.45D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.355390688331596 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.355390688331596 IErMin=13 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 2.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-07-0.769D-04 0.700D-03-0.291D-02 0.376D-02 0.479D-02 Coeff-Com: -0.180D-01 0.654D-02 0.333D-01-0.838D-01 0.234D+00-0.820D+00 Coeff-Com: 0.164D+01 Coeff: -0.316D-07-0.769D-04 0.700D-03-0.291D-02 0.376D-02 0.479D-02 Coeff: -0.180D-01 0.654D-02 0.333D-01-0.838D-01 0.234D+00-0.820D+00 Coeff: 0.164D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=3.53D-06 DE=-2.81D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.355390688299863 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.355390688299863 IErMin=14 ErrMin= 8.11D-08 ErrMax= 8.11D-08 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-05 0.266D-04-0.315D-03 0.142D-02-0.205D-02-0.179D-02 Coeff-Com: 0.818D-02-0.356D-02-0.152D-01 0.372D-01-0.987D-01 0.346D+00 Coeff-Com: -0.890D+00 0.162D+01 Coeff: 0.198D-05 0.266D-04-0.315D-03 0.142D-02-0.205D-02-0.179D-02 Coeff: 0.818D-02-0.356D-02-0.152D-01 0.372D-01-0.987D-01 0.346D+00 Coeff: -0.890D+00 0.162D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=1.37D-06 DE=-3.17D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.355390688296694 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.355390688296694 IErMin=15 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 2.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-06-0.171D-04 0.147D-03-0.618D-03 0.877D-03 0.855D-03 Coeff-Com: -0.354D-02 0.132D-02 0.740D-02-0.174D-01 0.440D-01-0.151D+00 Coeff-Com: 0.411D+00-0.961D+00 0.167D+01 Coeff: 0.643D-06-0.171D-04 0.147D-03-0.618D-03 0.877D-03 0.855D-03 Coeff: -0.354D-02 0.132D-02 0.740D-02-0.174D-01 0.440D-01-0.151D+00 Coeff: 0.411D+00-0.961D+00 0.167D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=2.46D-07 DE=-3.17D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.355390688296524 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.29D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.355390688296524 IErMin=16 ErrMin= 5.29D-09 ErrMax= 5.29D-09 EMaxC= 1.00D-01 BMatC= 2.23D-15 BMatP= 2.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.30D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.376D-05-0.353D-04 0.145D-03-0.209D-03-0.247D-03 0.838D-03 Coeff-Com: -0.165D-03-0.231D-02 0.521D-02-0.127D-01 0.422D-01-0.117D+00 Coeff-Com: 0.304D+00-0.783D+00 0.156D+01 Coeff: 0.376D-05-0.353D-04 0.145D-03-0.209D-03-0.247D-03 0.838D-03 Coeff: -0.165D-03-0.231D-02 0.521D-02-0.127D-01 0.422D-01-0.117D+00 Coeff: 0.304D+00-0.783D+00 0.156D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=7.38D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.355390688296410 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.58D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.355390688296410 IErMin=16 ErrMin= 1.58D-09 ErrMax= 1.58D-09 EMaxC= 1.00D-01 BMatC= 2.62D-16 BMatP= 2.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.15D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.115D-05-0.475D-05 0.189D-04-0.448D-05 0.477D-04-0.152D-03 Coeff-Com: 0.477D-03-0.840D-03 0.184D-02-0.548D-02 0.179D-01-0.662D-01 Coeff-Com: 0.276D+00-0.913D+00 0.169D+01 Coeff: 0.115D-05-0.475D-05 0.189D-04-0.448D-05 0.477D-04-0.152D-03 Coeff: 0.477D-03-0.840D-03 0.184D-02-0.548D-02 0.179D-01-0.662D-01 Coeff: 0.276D+00-0.913D+00 0.169D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=3.47D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.32D-09 MaxDP=3.47D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.355390688296 A.U. after 18 cycles Convg = 0.5320D-08 -V/T = 1.0073 KE=-4.893362186035D+01 PE=-1.620494596607D+02 EE= 9.575224478128D+01 Leave Link 502 at Thu May 7 15:59:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:59:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.355390688296 ONIOM: gridpoint 2 method: high system: model energy: -230.491288086062 ONIOM: gridpoint 3 method: low system: real energy: 0.280703378523 ONIOM: extrapolated energy = -230.565975395836 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0950) and UGrDif(L=0.2119) is 77.04 degs Angle of Force (L=0.3065) and UGrDif(L=0.2119) is 57.42 degs Angle of Force (L=0.3065) and DerCp (L=0.0950) is 107.58 degs Conical Intersection: SCoef= 0.01085746 EDif= -0.00115023 (' Scaled Projected Gradient of iVec State. ') 0.0008935191 -0.0005438186 -0.0008104850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0110989909 0.0056936128 0.0027495488 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0670781451 -0.0202082177 -0.0059785167 -0.0103761326 0.0212453076 0.1062037630 -0.0012400519 0.1062104710 -0.0147735738 -0.0195892302 -0.0536009889 0.0414440248 0.0104666581 -0.0105992486 0.0035832687 -0.0071803304 0.0275125267 -0.0607825627 0.0111296890 -0.0017293904 -0.0121259904 -0.0357621229 -0.0753273582 -0.0601351132 -0.0014265867 0.0026264886 -0.0015051334 -0.0028945659 -0.0012793844 0.0021307699 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 15:59:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893519 0.000543819 0.000810485 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.011098991 -0.005693613 -0.002749549 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.067078145 0.020208218 0.005978517 32 6 0.010376133 -0.021245308 -0.106203763 33 6 0.001240052 -0.106210471 0.014773574 34 6 0.019589230 0.053600989 -0.041444025 35 1 -0.010466658 0.010599249 -0.003583269 36 6 0.007180330 -0.027512527 0.060782563 37 1 -0.011129689 0.001729390 0.012125990 38 6 0.035762123 0.075327358 0.060135113 39 1 0.001426587 -0.002626489 0.001505133 40 1 0.002894566 0.001279384 -0.002130770 ------------------------------------------------------------------- Cartesian Forces: Max 0.106210471 RMS 0.020213120 Leave Link 716 at Thu May 7 15:59:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085455736 RMS 0.013163305 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00525 0.00525 0.00541 0.00567 0.00701 Eigenvalues --- 0.00894 0.01088 0.01391 0.01475 0.01740 Eigenvalues --- 0.01788 0.02033 0.02054 0.02191 0.02278 Eigenvalues --- 0.02846 0.03173 0.03492 0.03637 0.03704 Eigenvalues --- 0.03730 0.03933 0.04181 0.04529 0.04814 Eigenvalues --- 0.04869 0.04897 0.04977 0.04985 0.04987 Eigenvalues --- 0.05033 0.05343 0.05695 0.06259 0.06536 Eigenvalues --- 0.06966 0.07102 0.07620 0.08198 0.08222 Eigenvalues --- 0.08328 0.08373 0.08406 0.08408 0.08617 Eigenvalues --- 0.08623 0.09137 0.09652 0.09979 0.10401 Eigenvalues --- 0.11937 0.12112 0.12159 0.12224 0.12250 Eigenvalues --- 0.12309 0.12647 0.12801 0.13568 0.14552 Eigenvalues --- 0.14848 0.15494 0.15966 0.16003 0.17509 Eigenvalues --- 0.20622 0.21838 0.21899 0.21924 0.21937 Eigenvalues --- 0.22454 0.23934 0.26515 0.29594 0.29912 Eigenvalues --- 0.30049 0.30356 0.30428 0.30571 0.30639 Eigenvalues --- 0.30666 0.30765 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.32550 0.34459 0.35474 Eigenvalues --- 0.36484 0.36486 0.36492 0.36647 0.40399 Eigenvalues --- 0.42743 0.45108 0.53613 14.443391000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 83.86 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.03051848 RMS(Int)= 0.00059895 Iteration 2 RMS(Cart)= 0.00066792 RMS(Int)= 0.00030294 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00030294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87786 0.00023 0.00000 -0.00162 -0.00161 2.87625 R4 2.79797 0.00194 0.00000 0.00167 0.00170 2.79967 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86828 -0.00126 0.00000 0.00014 0.00015 2.86843 R8 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86044 -0.00223 0.00000 0.00036 0.00032 2.86076 R11 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R13 2.86452 -0.00135 0.00000 0.00074 0.00075 2.86528 R14 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R15 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 R16 2.86593 -0.00251 0.00000 0.00086 0.00082 2.86675 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 R19 2.86355 -0.00098 0.00000 0.00063 0.00063 2.86418 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.85990 -0.00203 0.00000 0.00046 0.00041 2.86031 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12100 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86757 -0.00078 0.00000 0.00037 0.00037 2.86794 R26 2.12060 0.00000 0.00000 0.00000 0.00000 2.12061 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 R28 2.87391 0.00087 0.00000 -0.00049 -0.00050 2.87341 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12399 0.00000 0.00000 0.00000 0.00000 2.12398 R31 2.83268 0.00178 0.00000 0.03395 0.03398 2.86666 R32 2.97884 -0.07075 0.00000 -0.04210 -0.04191 2.93693 R33 2.98216 -0.07330 0.00000 -0.02921 -0.02888 2.95328 R34 3.11880 -0.07182 0.00000 0.03714 0.03729 3.15609 R35 2.03084 -0.00187 0.00000 -0.00053 -0.00053 2.03031 R36 3.09048 -0.06767 0.00000 0.05359 0.05356 3.14404 R37 2.03157 -0.00193 0.00000 -0.00096 -0.00096 2.03061 R38 2.83500 -0.08546 0.00000 -0.02296 -0.02324 2.81176 R39 2.02110 0.00244 0.00000 -0.00019 -0.00019 2.02092 R40 2.81226 -0.08382 0.00000 -0.02122 -0.02158 2.79068 R41 2.02335 0.00184 0.00000 -0.00033 -0.00033 2.02302 A1 1.86810 0.00056 0.00000 0.00227 0.00226 1.87036 A2 1.89207 -0.00156 0.00000 -0.00096 -0.00101 1.89105 A3 1.91966 -0.00069 0.00000 -0.00038 -0.00036 1.91930 A4 1.88853 -0.00097 0.00000 0.00469 0.00475 1.89327 A5 1.90488 -0.00196 0.00000 0.00402 0.00399 1.90888 A6 1.98673 0.00443 0.00000 -0.00893 -0.00898 1.97776 A7 1.90607 -0.00016 0.00000 -0.00088 -0.00092 1.90515 A8 1.87514 0.00053 0.00000 0.00382 0.00388 1.87902 A9 1.99212 -0.00062 0.00000 -0.00628 -0.00634 1.98578 A10 1.86969 -0.00009 0.00000 0.00107 0.00106 1.87074 A11 1.91930 0.00084 0.00000 -0.00043 -0.00039 1.91892 A12 1.89717 -0.00048 0.00000 0.00327 0.00324 1.90041 A13 1.91402 -0.00004 0.00000 -0.00084 -0.00086 1.91316 A14 1.90263 0.00058 0.00000 -0.00001 -0.00004 1.90259 A15 1.96313 -0.00090 0.00000 0.00182 0.00190 1.96503 A16 1.86991 -0.00014 0.00000 -0.00016 -0.00015 1.86976 A17 1.91478 -0.00005 0.00000 -0.00181 -0.00186 1.91292 A18 1.89691 0.00059 0.00000 0.00094 0.00095 1.89786 A19 1.90218 -0.00063 0.00000 0.00141 0.00138 1.90356 A20 1.90708 0.00087 0.00000 -0.00154 -0.00150 1.90558 A21 1.96492 -0.00040 0.00000 0.00053 0.00049 1.96540 A22 1.86525 -0.00006 0.00000 -0.00025 -0.00026 1.86499 A23 1.91691 -0.00018 0.00000 0.00104 0.00106 1.91797 A24 1.90484 0.00042 0.00000 -0.00123 -0.00123 1.90361 A25 1.90668 0.00192 0.00000 -0.00259 -0.00258 1.90410 A26 1.92772 0.00130 0.00000 0.00108 0.00110 1.92882 A27 1.94555 -0.00542 0.00000 0.00383 0.00375 1.94930 A28 1.86426 -0.00085 0.00000 -0.00114 -0.00116 1.86310 A29 1.90591 0.00236 0.00000 -0.00262 -0.00256 1.90334 A30 1.91183 0.00092 0.00000 0.00117 0.00115 1.91297 A31 1.90916 0.00223 0.00000 -0.00214 -0.00207 1.90709 A32 1.91025 0.00112 0.00000 0.00098 0.00100 1.91125 A33 1.94279 -0.00555 0.00000 0.00329 0.00314 1.94593 A34 1.86403 -0.00087 0.00000 -0.00116 -0.00118 1.86285 A35 1.90920 0.00197 0.00000 -0.00216 -0.00212 1.90707 A36 1.92667 0.00132 0.00000 0.00096 0.00101 1.92768 A37 1.91176 -0.00015 0.00000 0.00063 0.00062 1.91238 A38 1.90922 0.00023 0.00000 -0.00062 -0.00063 1.90859 A39 1.96532 -0.00015 0.00000 0.00001 0.00003 1.96536 A40 1.86606 -0.00002 0.00000 -0.00004 -0.00004 1.86602 A41 1.89810 -0.00054 0.00000 0.00109 0.00106 1.89916 A42 1.91072 0.00063 0.00000 -0.00106 -0.00104 1.90968 A43 1.90433 0.00012 0.00000 0.00121 0.00124 1.90557 A44 1.90981 0.00009 0.00000 -0.00168 -0.00170 1.90811 A45 1.95834 -0.00035 0.00000 0.00105 0.00104 1.95938 A46 1.87035 -0.00005 0.00000 -0.00015 -0.00015 1.87020 A47 1.90981 0.00031 0.00000 0.00053 0.00054 1.91034 A48 1.90911 -0.00011 0.00000 -0.00101 -0.00101 1.90810 A49 1.91736 0.00020 0.00000 -0.00121 -0.00116 1.91620 A50 1.90213 -0.00107 0.00000 0.00295 0.00296 1.90509 A51 1.99278 0.00148 0.00000 -0.00383 -0.00394 1.98884 A52 1.87182 0.00022 0.00000 0.00076 0.00075 1.87257 A53 1.90563 -0.00051 0.00000 -0.00155 -0.00156 1.90407 A54 1.86986 -0.00040 0.00000 0.00328 0.00334 1.87320 A55 1.89620 -0.00229 0.00000 0.00132 0.00137 1.89757 A56 1.89895 -0.00191 0.00000 0.00148 0.00146 1.90041 A57 1.68321 0.00655 0.00000 -0.00818 -0.00824 1.67497 A58 1.87064 0.00100 0.00000 0.00205 0.00203 1.87267 A59 2.17970 -0.00252 0.00000 0.00222 0.00220 2.18190 A60 1.91531 -0.00071 0.00000 0.00033 0.00037 1.91568 A61 1.87801 0.01476 0.00000 0.01828 0.01803 1.89604 A62 1.87251 0.01555 0.00000 0.00864 0.00825 1.88077 A63 1.44083 -0.03539 0.00000 0.00647 0.00612 1.44696 A64 1.98511 0.01862 0.00000 0.02807 0.02777 2.01288 A65 2.10243 -0.00993 0.00000 0.03292 0.03218 2.13461 A66 2.09556 -0.00882 0.00000 -0.02683 -0.02879 2.06677 A67 1.99282 0.01779 0.00000 0.01767 0.01739 2.01021 A68 2.11021 -0.01150 0.00000 0.03547 0.03486 2.14507 A69 2.07189 -0.00606 0.00000 -0.02095 -0.02251 2.04938 A70 2.03553 -0.00586 0.00000 -0.00143 -0.00142 2.03411 A71 2.09786 0.00223 0.00000 -0.01062 -0.01063 2.08723 A72 2.14980 0.00363 0.00000 0.01205 0.01204 2.16184 A73 2.04834 -0.00621 0.00000 -0.00682 -0.00709 2.04125 A74 2.10331 0.00114 0.00000 -0.00423 -0.00417 2.09914 A75 2.13150 0.00502 0.00000 0.01090 0.01098 2.14248 A76 2.16809 0.00144 0.00000 -0.00671 -0.00665 2.16145 A77 2.16269 0.00158 0.00000 -0.00478 -0.00486 2.15783 A78 1.95178 -0.00325 0.00000 0.01282 0.01211 1.96390 D1 2.98460 -0.00017 0.00000 -0.00782 -0.00781 2.97679 D2 0.96234 -0.00026 0.00000 -0.01068 -0.01068 0.95166 D3 -1.14251 0.00036 0.00000 -0.01356 -0.01351 -1.15601 D4 0.96437 0.00051 0.00000 -0.01246 -0.01245 0.95192 D5 -1.05789 0.00041 0.00000 -0.01532 -0.01532 -1.07321 D6 3.12045 0.00103 0.00000 -0.01820 -0.01815 3.10230 D7 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0.00061 0.92073 D26 -1.11229 -0.00041 0.00000 0.00098 0.00097 -1.11132 D27 3.05146 -0.00128 0.00000 0.00327 0.00326 3.05472 D28 -1.21530 0.00036 0.00000 0.00173 0.00174 -1.21355 D29 3.03548 0.00029 0.00000 0.00210 0.00211 3.03759 D30 0.91604 -0.00058 0.00000 0.00440 0.00440 0.92044 D31 3.02856 0.00021 0.00000 0.00240 0.00242 3.03099 D32 0.99615 0.00015 0.00000 0.00277 0.00279 0.99894 D33 -1.12329 -0.00073 0.00000 0.00507 0.00508 -1.11821 D34 1.51095 0.00143 0.00000 -0.01495 -0.01490 1.49605 D35 -0.53467 0.00055 0.00000 -0.01263 -0.01259 -0.54726 D36 -2.66436 0.00219 0.00000 -0.01750 -0.01742 -2.68178 D37 -2.64925 0.00023 0.00000 -0.01205 -0.01204 -2.66129 D38 1.58832 -0.00065 0.00000 -0.00973 -0.00974 1.57858 D39 -0.54136 0.00099 0.00000 -0.01460 -0.01457 -0.55593 D40 -0.60976 0.00029 0.00000 -0.01247 -0.01246 -0.62223 D41 -2.65538 -0.00059 0.00000 -0.01016 -0.01016 -2.66554 D42 1.49812 0.00105 0.00000 -0.01503 -0.01499 1.48313 D43 -2.72815 -0.00107 0.00000 0.01144 0.01143 -2.71672 D44 -0.69144 -0.00020 0.00000 0.00938 0.00939 -0.68205 D45 1.44315 -0.00146 0.00000 0.01345 0.01345 1.45660 D46 -0.61982 -0.00057 0.00000 0.00890 0.00890 -0.61092 D47 1.41689 0.00031 0.00000 0.00684 0.00686 1.42375 D48 -2.73170 -0.00095 0.00000 0.01091 0.01092 -2.72079 D49 1.41619 0.00029 0.00000 0.00669 0.00669 1.42289 D50 -2.83028 0.00116 0.00000 0.00463 0.00466 -2.82563 D51 -0.69569 -0.00010 0.00000 0.00870 0.00871 -0.68698 D52 -0.52209 0.00083 0.00000 -0.01173 -0.01170 -0.53379 D53 1.51796 0.00085 0.00000 -0.01178 -0.01175 1.50620 D54 -2.63652 0.00171 0.00000 -0.01356 -0.01350 -2.65003 D55 -2.63396 0.00029 0.00000 -0.00973 -0.00971 -2.64367 D56 -0.59391 0.00031 0.00000 -0.00978 -0.00977 -0.60368 D57 1.53480 0.00118 0.00000 -0.01156 -0.01151 1.52328 D58 1.60299 -0.00061 0.00000 -0.00759 -0.00759 1.59540 D59 -2.64015 -0.00059 0.00000 -0.00763 -0.00765 -2.64779 D60 -0.51144 0.00028 0.00000 -0.00942 -0.00939 -0.52083 D61 -1.15218 -0.00054 0.00000 0.00206 0.00205 -1.15013 D62 0.88912 -0.00048 0.00000 0.00162 0.00161 0.89072 D63 3.01152 -0.00079 0.00000 -0.00014 -0.00017 3.01135 D64 3.00880 0.00012 0.00000 0.00050 0.00050 3.00930 D65 -1.23309 0.00018 0.00000 0.00005 0.00006 -1.23303 D66 0.88931 -0.00012 0.00000 -0.00170 -0.00171 0.88760 D67 0.97568 0.00010 0.00000 0.00052 0.00053 0.97621 D68 3.01697 0.00016 0.00000 0.00007 0.00009 3.01706 D69 -1.14381 -0.00014 0.00000 -0.00168 -0.00169 -1.14549 D70 0.45381 0.00039 0.00000 0.01173 0.01176 0.46557 D71 2.49992 0.00015 0.00000 0.01368 0.01373 2.51365 D72 -1.69351 -0.00016 0.00000 0.01746 0.01752 -1.67599 D73 -1.66253 0.00025 0.00000 0.00914 0.00914 -1.65340 D74 0.38357 0.00001 0.00000 0.01109 0.01110 0.39468 D75 2.47333 -0.00030 0.00000 0.01488 0.01490 2.48822 D76 2.57662 0.00020 0.00000 0.00960 0.00959 2.58621 D77 -1.66046 -0.00004 0.00000 0.01155 0.01156 -1.64890 D78 0.42929 -0.00035 0.00000 0.01533 0.01535 0.44464 D79 3.11350 0.00133 0.00000 -0.01961 -0.01959 3.09391 D80 -1.13863 0.00022 0.00000 -0.01565 -0.01562 -1.15425 D81 0.84093 0.00168 0.00000 -0.01832 -0.01828 0.82265 D82 0.95982 0.00041 0.00000 -0.01411 -0.01410 0.94572 D83 2.99088 -0.00070 0.00000 -0.01015 -0.01013 2.98074 D84 -1.31275 0.00076 0.00000 -0.01282 -0.01279 -1.32554 D85 -1.06189 0.00062 0.00000 -0.01597 -0.01598 -1.07787 D86 0.96917 -0.00049 0.00000 -0.01201 -0.01201 0.95716 D87 2.94873 0.00097 0.00000 -0.01468 -0.01466 2.93406 D88 1.98890 0.01523 0.00000 -0.01189 -0.01169 1.97721 D89 -2.76716 -0.01424 0.00000 0.00324 0.00311 -2.76406 D90 -0.07224 0.01394 0.00000 -0.00778 -0.00758 -0.07982 D91 1.45488 -0.01553 0.00000 0.00735 0.00721 1.46210 D92 -2.32817 0.01580 0.00000 -0.01374 -0.01357 -2.34174 D93 -0.80105 -0.01367 0.00000 0.00138 0.00123 -0.79982 D94 -3.08182 0.00987 0.00000 -0.01597 -0.01656 -3.09839 D95 -0.40576 0.00767 0.00000 0.05065 0.05187 -0.35389 D96 1.35411 0.00458 0.00000 -0.02609 -0.02642 1.32769 D97 -2.25301 0.00237 0.00000 0.04052 0.04201 -2.21100 D98 3.07681 -0.00866 0.00000 0.00043 0.00099 3.07780 D99 0.42482 -0.00795 0.00000 -0.06075 -0.06164 0.36318 D100 -1.35311 -0.00402 0.00000 0.02105 0.02138 -1.33173 D101 2.27808 -0.00331 0.00000 -0.04013 -0.04125 2.23683 D102 -0.77151 -0.01636 0.00000 -0.01222 -0.01199 -0.78350 D103 2.36936 -0.01027 0.00000 -0.01271 -0.01262 2.35674 D104 2.83360 -0.01380 0.00000 -0.09594 -0.09470 2.73890 D105 -0.30871 -0.00771 0.00000 -0.09643 -0.09533 -0.40404 D106 0.75820 0.01712 0.00000 0.03029 0.03011 0.78830 D107 -2.39271 0.01068 0.00000 0.01294 0.01312 -2.37959 D108 -2.86146 0.01458 0.00000 0.10673 0.10570 -2.75576 D109 0.27082 0.00814 0.00000 0.08938 0.08871 0.35953 D110 3.06244 0.00271 0.00000 0.00680 0.00697 3.06942 D111 -0.11555 -0.00386 0.00000 0.04632 0.04695 -0.06860 D112 -0.07841 -0.00357 0.00000 0.00732 0.00765 -0.07076 D113 3.02679 -0.01014 0.00000 0.04683 0.04763 3.07441 D114 -3.05558 -0.00288 0.00000 -0.01860 -0.01838 -3.07396 D115 0.12228 0.00367 0.00000 -0.05792 -0.05822 0.06406 D116 0.09549 0.00370 0.00000 -0.00086 -0.00085 0.09464 D117 -3.00984 0.01025 0.00000 -0.04019 -0.04068 -3.05052 Item Value Threshold Converged? Maximum Force 0.085456 0.000450 NO RMS Force 0.013163 0.000300 NO Maximum Displacement 0.123388 0.001800 NO RMS Displacement 0.030527 0.001200 NO Predicted change in Energy=-4.193104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 15:59:48 2009, MaxMem= 157286400 cpu: 0.3 (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 2.397582 4.459080 1.295309 2 1 0 1.994498 3.636672 1.946877 3 1 0 1.525162 4.898817 0.738076 4 6 0 3.354967 3.843924 0.284557 5 1 0 3.631578 4.618180 -0.479199 6 1 0 2.803206 3.028502 -0.254587 7 6 0 4.609795 3.259429 0.907306 8 1 0 4.415808 3.012510 1.984870 9 1 0 4.861390 2.297575 0.388101 10 6 0 5.797918 4.192069 0.805901 11 1 0 5.512267 5.197463 1.221215 12 1 0 6.053336 4.347402 -0.275333 13 6 0 7.018797 3.661880 1.532080 14 1 0 7.584445 2.977200 0.847294 15 1 0 6.712509 3.049523 2.420765 16 6 0 7.936471 4.784115 1.979075 17 1 0 8.978857 4.386549 2.093161 18 1 0 7.977305 5.574026 1.183455 19 6 0 7.482251 5.381778 3.295774 20 1 0 6.363520 5.302377 3.379556 21 1 0 7.915959 4.787916 4.142880 22 6 0 7.880951 6.834425 3.443696 23 1 0 8.998850 6.905814 3.500286 24 1 0 7.558706 7.402845 2.531118 25 6 0 7.270461 7.475591 4.676364 26 1 0 7.071820 6.691120 5.453812 27 1 0 8.004762 8.202149 5.115548 28 6 0 5.985366 8.240638 4.401979 29 1 0 5.584436 8.634164 5.376336 30 1 0 6.221753 9.128688 3.754844 31 6 0 5.331741 7.156459 3.566196 32 6 0 4.096840 6.611975 4.336886 33 6 0 4.237069 7.833007 2.679432 34 6 0 3.285093 5.357481 3.590797 35 1 0 3.981526 6.736316 5.397811 36 6 0 3.463487 6.817632 1.612352 37 1 0 4.237295 8.883127 2.451593 38 6 0 3.024132 5.507656 2.133660 39 1 0 2.986046 4.506385 4.165143 40 1 0 3.281117 7.130896 0.605054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123998 0.000000 3 H 1.124719 1.809554 0.000000 4 C 1.522046 2.158040 2.160246 0.000000 5 H 2.167242 3.086945 2.448980 1.122190 0.000000 6 H 2.147851 2.422875 2.473227 1.122510 1.806579 7 C 2.546290 2.839506 3.497312 1.517907 2.173823 8 H 2.577071 2.500752 3.669943 2.169723 3.043818 9 H 3.400806 3.527326 4.244921 2.161302 2.765837 10 C 3.445737 4.009526 4.331344 2.522106 2.554620 11 H 3.201868 3.916293 4.027358 2.713547 2.600762 12 H 3.980443 4.681614 4.672838 2.801457 2.445361 13 C 4.695446 5.041455 5.686868 3.874675 4.053764 14 H 5.412970 5.735111 6.357630 4.353892 4.480799 15 H 4.676761 4.777964 5.758463 4.058023 4.512495 16 C 5.590391 6.051835 6.531318 4.974488 4.960115 17 H 6.629857 7.026021 7.593170 5.932422 5.938356 18 H 5.691127 6.334835 6.502647 5.016700 4.750095 19 C 5.541398 5.914419 6.500921 5.335438 5.446208 20 H 4.558936 4.890347 5.527204 4.556040 4.777198 21 H 6.218463 6.419618 7.242049 6.048176 6.304629 22 C 6.350210 6.864140 7.173772 6.277562 6.193384 23 H 7.377342 7.884245 8.216682 7.181192 7.062378 24 H 6.068787 6.744316 6.774128 5.948477 5.677913 25 C 6.654007 7.072706 7.426865 6.914338 6.927199 26 H 6.642563 6.885306 7.497728 6.974433 7.164702 27 H 7.748888 8.185800 8.488785 7.997074 7.954292 28 C 6.068260 6.568946 6.669735 6.572919 6.518314 29 H 6.651477 7.044414 7.207217 7.337789 7.364039 30 H 6.517579 7.162448 7.003618 6.941908 6.706773 31 C 4.587163 5.113539 5.252166 5.064551 5.069382 32 C 4.095562 4.357110 4.743402 4.963251 5.233198 33 C 4.084470 4.814041 4.442159 4.735644 4.547382 34 C 2.619937 2.707267 3.383156 3.636889 4.151083 35 H 4.952293 5.046287 5.578821 5.907950 6.256853 36 C 2.607573 3.519708 2.864143 3.258490 3.039808 37 H 4.928866 5.728015 5.115323 5.555908 5.210202 38 C 1.481522 2.143738 2.136644 2.509310 2.826161 39 H 2.929928 2.580750 3.746061 3.953973 4.690322 40 H 2.897530 3.957963 2.843105 3.303385 2.759015 6 7 8 9 10 6 H 0.000000 7 C 2.160344 0.000000 8 H 2.759694 1.122384 0.000000 9 H 2.276713 1.121622 1.805367 0.000000 10 C 3.383316 1.513849 2.166000 2.154240 0.000000 11 H 3.771126 2.160780 2.561135 3.086594 1.124677 12 H 3.507601 2.160122 3.093857 2.462248 1.121799 13 C 4.622181 2.521032 2.720708 2.797217 1.516239 14 H 4.906834 2.988612 3.366837 2.843902 2.160856 15 H 4.737151 2.599236 2.337992 2.850226 2.179374 16 C 5.867012 3.813152 3.941280 4.262652 2.510032 17 H 6.744989 4.665335 4.766668 4.921847 3.437038 18 H 5.942976 4.095576 4.459584 4.590931 2.608079 19 C 6.327435 4.296528 4.090840 4.983551 3.232932 20 H 5.572552 3.655299 3.313944 4.498225 2.859438 21 H 6.969469 4.871954 4.478854 5.443396 3.997069 22 C 7.344783 5.469399 5.361196 6.247993 4.275398 23 H 8.216972 6.267654 6.201498 6.931100 4.986992 24 H 7.036321 5.338609 5.426899 6.158881 4.047941 25 C 8.002952 6.249877 5.942413 7.141755 5.284920 26 H 8.013841 6.205545 5.711403 7.060500 5.428734 27 H 9.091818 7.325680 7.043727 8.191064 6.286808 28 C 7.679591 6.238380 5.969862 7.259101 5.418286 29 H 8.418194 7.057615 6.668638 8.096768 6.377041 30 H 8.060662 6.719753 6.618299 7.736255 5.765944 31 C 6.167001 4.772603 4.528999 5.824969 4.077273 32 C 5.966271 4.823350 4.311597 5.898431 4.606242 33 C 5.809277 4.919042 4.873557 6.023370 4.382100 34 C 4.521431 3.654830 3.058824 4.701595 3.927865 35 H 6.861918 5.713852 5.069861 6.750835 5.555007 36 C 4.275388 3.804198 3.940132 4.887109 3.604652 37 H 6.607318 5.843762 5.891845 6.929429 5.210553 38 C 3.449454 3.012108 2.860883 4.089879 3.344788 39 H 4.663859 3.847721 3.004907 4.760441 4.392029 40 H 4.218651 4.104265 4.489156 5.089727 3.874446 11 12 13 14 15 11 H 0.000000 12 H 1.804166 0.000000 13 C 2.173542 2.160740 0.000000 14 H 3.059952 2.341376 1.121462 0.000000 15 H 2.737362 3.063975 1.121853 1.800366 0.000000 16 C 2.573320 2.969726 1.517017 2.160970 2.168406 17 H 3.665395 3.764302 2.163745 2.341545 2.651659 18 H 2.493921 2.708197 2.167159 2.647801 3.082817 19 C 2.866812 3.983032 2.506682 3.433292 2.607213 20 H 2.322515 3.790304 2.556127 3.648213 2.473141 21 H 3.805469 4.814980 2.981465 3.774849 2.726900 22 C 3.637270 4.832871 3.802975 4.659120 4.091103 23 H 4.502099 5.429257 4.279901 4.947011 4.611259 24 H 3.281383 4.413394 3.909526 4.735215 4.436174 25 C 4.496573 5.982162 4.949166 5.915732 4.998911 26 H 4.751642 6.273231 4.955712 5.939360 4.752863 27 H 5.514210 6.908599 5.867487 6.759789 5.956621 28 C 4.427415 6.085981 5.501757 6.549552 5.603715 29 H 5.392695 7.108978 6.446650 7.517547 6.418424 30 H 4.730453 6.255509 5.954993 6.939134 6.243145 31 C 3.060913 4.813402 4.381308 5.471134 4.481680 32 C 3.702929 5.498066 5.010771 6.127988 4.817085 33 C 3.270875 4.917206 5.143221 6.175802 5.392257 34 C 3.255892 4.861110 4.588455 5.628230 4.294511 35 H 4.706930 6.494911 5.798365 6.915142 5.469324 36 C 2.641105 4.046321 4.754518 5.684763 5.040667 37 H 4.089438 5.595260 5.986958 6.975469 6.337079 38 C 2.668256 4.040484 4.441411 5.371630 4.441731 39 H 3.940316 5.399200 4.889712 5.872972 4.364839 40 H 3.015932 4.025931 5.183020 5.985859 5.632838 16 17 18 19 20 16 C 0.000000 17 H 1.121447 0.000000 18 H 1.121890 1.800214 0.000000 19 C 1.515656 2.162542 2.178057 0.000000 20 H 2.168898 3.055084 2.738787 1.124670 0.000000 21 H 2.163906 2.343543 3.062667 1.121768 1.804827 22 C 2.520311 3.003571 2.589706 1.513613 2.157285 23 H 2.818571 2.885671 2.860930 2.159765 3.087159 24 H 2.702814 3.362540 2.309979 2.162234 2.561305 25 C 3.868201 4.374212 4.039306 2.516930 2.688328 26 H 4.056857 4.499090 4.505968 2.557334 2.594770 27 H 4.639513 4.964120 4.729603 3.396923 3.757129 28 C 4.650250 5.398670 4.630069 3.411369 3.133964 29 H 5.647684 6.351659 5.715813 4.302146 3.961680 30 H 4.996892 5.731553 4.725424 3.979816 3.847284 31 C 3.864141 4.810788 3.896223 2.801305 2.130028 32 C 4.862418 5.815575 5.106807 3.749441 2.787358 33 C 4.844772 5.891209 4.618475 4.113345 3.378765 34 C 4.955977 5.966956 5.278166 4.207584 3.086158 35 H 5.580361 6.435482 5.922665 4.302140 3.435612 36 C 4.927196 6.046540 4.701602 4.587597 3.718763 37 H 5.541576 6.544470 5.152281 4.847868 4.266581 38 C 4.967744 6.059478 5.043929 4.608816 3.570142 39 H 5.418739 6.342022 5.911259 4.662400 3.557819 40 H 5.391441 6.496933 4.981223 5.286674 4.532389 21 22 23 24 25 21 H 0.000000 22 C 2.162934 0.000000 23 H 2.463955 1.121605 0.000000 24 H 3.092453 1.122382 1.805642 0.000000 25 C 2.815115 1.517650 2.166826 2.165746 0.000000 26 H 2.460345 2.171588 2.752418 3.047253 1.122176 27 H 3.551191 2.163582 2.297339 2.741739 1.122483 28 C 3.964293 2.547349 3.417001 2.584070 1.520544 29 H 4.663801 3.499734 4.262040 3.675480 2.162159 30 H 4.675811 2.848402 3.566264 2.502695 2.163727 31 C 3.552569 2.572388 3.676256 2.468089 2.256757 32 C 4.236803 3.894453 4.981561 3.983816 3.306501 33 C 4.994847 3.854755 4.920168 3.352657 3.649239 34 C 4.698310 4.829587 5.920519 4.854915 4.641982 35 H 4.566276 4.362763 5.366831 4.632322 3.447333 36 C 5.508886 4.782059 5.849130 4.237620 4.930935 37 H 5.758800 4.296240 5.261362 3.637214 4.016324 38 C 5.337131 5.202423 6.286476 4.930728 5.326295 39 H 4.937995 5.468121 6.507927 5.654090 5.237722 40 H 6.283911 5.413341 6.412918 4.699090 5.710450 26 27 28 29 30 26 H 0.000000 27 H 1.807765 0.000000 28 C 2.165120 2.142107 0.000000 29 H 2.448211 2.472373 1.124713 0.000000 30 H 3.090444 2.426749 1.123964 1.811067 0.000000 31 C 2.609120 3.261748 1.516972 2.350335 2.171957 32 C 3.178725 4.290317 2.494657 2.717103 3.344827 33 C 4.127578 4.501826 2.487946 3.119381 2.602743 34 C 4.425914 5.717716 4.032628 4.383124 4.782560 35 H 3.091132 4.291243 2.696301 2.484272 3.666251 36 C 5.271895 5.900207 4.020800 4.686767 4.187992 37 H 4.674692 4.664139 2.696767 3.229689 2.386805 38 C 5.367288 6.399893 4.624216 5.181232 5.095576 39 H 4.809083 6.304716 4.795483 5.025652 5.657193 40 H 6.170356 6.618532 4.791778 5.507289 4.749705 31 32 33 34 35 31 C 0.000000 32 C 1.554158 0.000000 33 C 1.562810 2.063428 0.000000 34 C 2.725013 1.670131 2.804474 0.000000 35 H 2.313961 1.074393 2.942383 2.377289 0.000000 36 C 2.724459 2.804730 1.663753 2.465383 3.821606 37 H 2.328419 2.955027 1.074552 3.825526 3.654369 38 C 3.177385 2.687830 2.678870 1.487919 3.616752 39 H 3.589417 2.386812 3.852118 1.069423 2.735515 40 H 3.601954 3.855030 2.389530 3.472705 4.859710 36 37 38 39 40 36 C 0.000000 37 H 2.359951 0.000000 38 C 1.476764 3.600923 0.000000 39 H 3.476572 4.863923 2.265153 0.000000 40 H 1.070534 2.719246 2.244456 4.432760 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6779710 0.4507761 0.3079688 Leave Link 202 at Thu May 7 15:59:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 15:59:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 545.241704776 ECS= 6.027094771 EG= 0.753895937 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 552.022695483 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.4625469916 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 Leave Link 301 at Thu May 7 15:59:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 15:59:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:59:50 2009, MaxMem= 157286400 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 Thu May 7 15:59:51 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.286326092979039 DIIS: error= 3.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.286326092979039 IErMin= 1 ErrMin= 3.18D-03 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 7.67D-04 BMatP= 7.67D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.50D-04 MaxDP=1.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.283372119998035 Delta-E= -0.002953972981 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.283372119998035 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 7.67D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.518D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.511D+00 0.151D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.46D-04 MaxDP=6.57D-03 DE=-2.95D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.282664466041751 Delta-E= -0.000707653956 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.282664466041751 IErMin= 3 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 6.61D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.175D+00-0.651D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.175D+00-0.648D+00 0.147D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.72D-03 DE=-7.08D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.282610978642197 Delta-E= -0.000053487400 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.282610978642197 IErMin= 4 ErrMin= 9.35D-05 ErrMax= 9.35D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 6.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-01-0.724D-01-0.121D+00 0.117D+01 Coeff: 0.282D-01-0.724D-01-0.121D+00 0.117D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=6.48D-04 DE=-5.35D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.282605997100063 Delta-E= -0.000004981542 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.282605997100063 IErMin= 5 ErrMin= 3.97D-05 ErrMax= 3.97D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.731D-01-0.331D-01-0.731D+00 0.171D+01 Coeff: -0.223D-01 0.731D-01-0.331D-01-0.731D+00 0.171D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=4.14D-04 DE=-4.98D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.282604615801233 Delta-E= -0.000001381299 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.282604615801233 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-02-0.359D-01 0.597D-01 0.934D-01-0.602D+00 0.147D+01 Coeff: 0.999D-02-0.359D-01 0.597D-01 0.934D-01-0.602D+00 0.147D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.72D-04 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.282604331334596 Delta-E= -0.000000284467 Rises=F Damp=F DIIS: error= 9.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.282604331334596 IErMin= 7 ErrMin= 9.81D-06 ErrMax= 9.81D-06 EMaxC= 1.00D-01 BMatC= 6.18D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-03-0.237D-02-0.764D-03 0.309D-01 0.138D-01-0.680D+00 Coeff-Com: 0.164D+01 Coeff: 0.857D-03-0.237D-02-0.764D-03 0.309D-01 0.138D-01-0.680D+00 Coeff: 0.164D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=9.16D-06 MaxDP=1.43D-04 DE=-2.84D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.282604197678552 Delta-E= -0.000000133656 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.282604197678552 IErMin= 8 ErrMin= 5.79D-06 ErrMax= 5.79D-06 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 6.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.394D-02-0.493D-02-0.233D-01 0.775D-01-0.489D-01 Coeff-Com: -0.508D+00 0.151D+01 Coeff: -0.115D-02 0.394D-02-0.493D-02-0.233D-01 0.775D-01-0.489D-01 Coeff: -0.508D+00 0.151D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.63D-06 MaxDP=1.08D-04 DE=-1.34D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.282604125960916 Delta-E= -0.000000071718 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.282604125960916 IErMin= 9 ErrMin= 4.93D-06 ErrMax= 4.93D-06 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.701D-03-0.906D-03-0.650D-02 0.218D-01 0.200D-02 Coeff-Com: -0.871D-01-0.435D+00 0.150D+01 Coeff: -0.193D-03 0.701D-03-0.906D-03-0.650D-02 0.218D-01 0.200D-02 Coeff: -0.871D-01-0.435D+00 0.150D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=9.40D-05 DE=-7.17D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.282604073359266 Delta-E= -0.000000052602 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.282604073359266 IErMin=10 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.335D-03 0.364D-03-0.918D-02 0.208D-01-0.202D-01 Coeff-Com: 0.806D-01-0.356D+00-0.490D+00 0.177D+01 Coeff: -0.110D-03 0.335D-03 0.364D-03-0.918D-02 0.208D-01-0.202D-01 Coeff: 0.806D-01-0.356D+00-0.490D+00 0.177D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=1.19D-04 DE=-5.26D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.282604021019665 Delta-E= -0.000000052340 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.282604021019665 IErMin=11 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-04 0.233D-03-0.191D-03-0.463D-02 0.160D-01-0.411D-01 Coeff-Com: 0.864D-01-0.672D-01-0.421D+00 0.227D-01 0.141D+01 Coeff: -0.655D-04 0.233D-03-0.191D-03-0.463D-02 0.160D-01-0.411D-01 Coeff: 0.864D-01-0.672D-01-0.421D+00 0.227D-01 0.141D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.50D-06 MaxDP=1.02D-04 DE=-5.23D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.282603987761036 Delta-E= -0.000000033259 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.282603987761036 IErMin=12 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-04 0.153D-03-0.895D-04-0.411D-02 0.133D-01-0.271D-01 Coeff-Com: 0.353D-01 0.116D-01-0.147D+00-0.193D+00-0.622D-01 0.137D+01 Coeff: -0.334D-04 0.153D-03-0.895D-04-0.411D-02 0.133D-01-0.271D-01 Coeff: 0.353D-01 0.116D-01-0.147D+00-0.193D+00-0.622D-01 0.137D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=9.31D-05 DE=-3.33D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.282603968150511 Delta-E= -0.000000019611 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.282603968150511 IErMin=13 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 6.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.442D-03-0.761D-03-0.330D-02 0.131D-01-0.291D-01 Coeff-Com: 0.324D-01-0.981D-02-0.529D-01 0.191D+00-0.566D+00 0.171D+00 Coeff-Com: 0.125D+01 Coeff: -0.111D-03 0.442D-03-0.761D-03-0.330D-02 0.131D-01-0.291D-01 Coeff: 0.324D-01-0.981D-02-0.529D-01 0.191D+00-0.566D+00 0.171D+00 Coeff: 0.125D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=6.12D-05 DE=-1.96D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.282603960254960 Delta-E= -0.000000007896 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.282603960254960 IErMin=14 ErrMin= 8.19D-07 ErrMax= 8.19D-07 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-04 0.122D-03 0.407D-04-0.239D-02 0.564D-02-0.554D-02 Coeff-Com: -0.392D-02 0.107D-01-0.285D-01 0.963D-01-0.634D-01-0.405D+00 Coeff-Com: 0.117D+00 0.128D+01 Coeff: -0.431D-04 0.122D-03 0.407D-04-0.239D-02 0.564D-02-0.554D-02 Coeff: -0.392D-02 0.107D-01-0.285D-01 0.963D-01-0.634D-01-0.405D+00 Coeff: 0.117D+00 0.128D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=4.89D-05 DE=-7.90D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.282603957411652 Delta-E= -0.000000002843 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.282603957411652 IErMin=15 ErrMin= 6.25D-07 ErrMax= 6.25D-07 EMaxC= 1.00D-01 BMatC= 7.25D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-04 0.183D-03-0.217D-03-0.140D-02 0.424D-02-0.510D-02 Coeff-Com: -0.420D-02 0.212D-04 0.100D-01 0.123D+00-0.131D+00-0.675D-01 Coeff-Com: -0.237D+00 0.246D+00 0.106D+01 Coeff: -0.497D-04 0.183D-03-0.217D-03-0.140D-02 0.424D-02-0.510D-02 Coeff: -0.420D-02 0.212D-04 0.100D-01 0.123D+00-0.131D+00-0.675D-01 Coeff: -0.237D+00 0.246D+00 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.58D-05 DE=-2.84D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.282603956928256 Delta-E= -0.000000000483 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.282603956928256 IErMin=16 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 7.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-04 0.659D-04-0.104D-03-0.190D-04 0.340D-03 0.281D-03 Coeff-Com: -0.329D-02 0.139D-02-0.412D-02 0.974D-03 0.211D-01-0.844D-02 Coeff-Com: 0.185D-01-0.153D+00-0.860D-01 0.121D+01 Coeff: -0.206D-04 0.659D-04-0.104D-03-0.190D-04 0.340D-03 0.281D-03 Coeff: -0.329D-02 0.139D-02-0.412D-02 0.974D-03 0.211D-01-0.844D-02 Coeff: 0.185D-01-0.153D+00-0.860D-01 0.121D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=6.91D-06 DE=-4.83D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.282603956883236 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.282603956883236 IErMin=17 ErrMin= 6.18D-08 ErrMax= 6.18D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 6.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-05-0.122D-04 0.355D-05 0.520D-04 0.500D-04-0.919D-03 Coeff-Com: 0.234D-02-0.487D-02 0.198D-02 0.103D-01-0.531D-02-0.159D-02 Coeff-Com: -0.415D-02 0.559D-02-0.481D-01-0.452D-01 0.109D+01 Coeff: 0.428D-05-0.122D-04 0.355D-05 0.520D-04 0.500D-04-0.919D-03 Coeff: 0.234D-02-0.487D-02 0.198D-02 0.103D-01-0.531D-02-0.159D-02 Coeff: -0.415D-02 0.559D-02-0.481D-01-0.452D-01 0.109D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.92D-07 DE=-4.50D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.282603956878461 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.282603956878461 IErMin=18 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 8.95D-14 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-05 0.114D-04-0.163D-04-0.294D-04 0.812D-04 0.946D-04 Coeff-Com: -0.508D-03-0.488D-04-0.325D-03-0.107D-02 0.205D-02 0.109D-02 Coeff-Com: 0.144D-02 0.462D-02 0.960D-02-0.303D-01-0.287D+00 0.130D+01 Coeff: -0.336D-05 0.114D-04-0.163D-04-0.294D-04 0.812D-04 0.946D-04 Coeff: -0.508D-03-0.488D-04-0.325D-03-0.107D-02 0.205D-02 0.109D-02 Coeff: 0.144D-02 0.462D-02 0.960D-02-0.303D-01-0.287D+00 0.130D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=5.94D-07 DE=-4.77D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.282603956877665 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.59D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.282603956877665 IErMin=19 ErrMin= 9.59D-09 ErrMax= 9.59D-09 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 8.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-06 0.341D-05-0.648D-05 0.521D-05 0.824D-05-0.446D-04 Coeff-Com: 0.113D-03-0.137D-03-0.950D-04 0.462D-03-0.218D-03-0.147D-03 Coeff-Com: -0.594D-03-0.614D-03-0.655D-03 0.194D-02 0.434D-01-0.423D+00 Coeff-Com: 0.138D+01 Coeff: -0.978D-06 0.341D-05-0.648D-05 0.521D-05 0.824D-05-0.446D-04 Coeff: 0.113D-03-0.137D-03-0.950D-04 0.462D-03-0.218D-03-0.147D-03 Coeff: -0.594D-03-0.614D-03-0.655D-03 0.194D-02 0.434D-01-0.423D+00 Coeff: 0.138D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=1.68D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=8.88D-09 MaxDP=1.68D-07 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.282603956878 A.U. after 20 cycles Convg = 0.8880D-08 -V/T = 1.0020 KE=-1.429548764746D+02 PE=-1.077373168212D+03 EE= 5.811481016515D+02 Leave Link 502 at Thu May 7 15:59:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 15:59:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 15:59:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.0974838426 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 15:59:52 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 3.333D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 15:59:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 15:59:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.761432352511 Leave Link 401 at Thu May 7 15:59:53 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 15:59:57 2009, MaxMem= 157286400 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000321 CU -0.000826 UV -0.000502 TOTAL -230.488355 ITN= 1 MaxIt= 64 E= -230.4867053124 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4885279474 DE=-1.82D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4887044572 DE=-1.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4886932314 DE= 1.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4886657582 DE= 2.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4886377692 DE= 2.80D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4886216598 DE= 1.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4886117646 DE= 9.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4886059923 DE= 5.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4886025562 DE= 3.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4886005308 DE= 2.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4885993296 DE= 1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4885986187 DE= 7.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4885981970 DE= 4.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4885979470 DE= 2.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4885977986 DE= 1.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4885977106 DE= 8.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4885976585 DE= 5.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4885976278 DE= 3.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4885976097 DE= 1.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4885975992 DE= 1.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4885975931 DE= 6.09D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.4954647551 ( 2) 0.8238190 ( 5)-0.2595681 ( 8) 0.2464078 ( 24)-0.1704667 ( 51) 0.1398155 ( 79)-0.1355385 ( 35) 0.1301227 ( 61)-0.1076546 ( 90)-0.1067305 ( 28) 0.1029102 ( 107)-0.0841499 ( 63) 0.0762643 ( 38) 0.0745369 ( 42) 0.0715364 ( 36)-0.0697738 ( 46) 0.0675143 ( 59)-0.0639907 ( 16)-0.0613075 ( 3) 0.0549522 ( 4)-0.0488036 ( 37)-0.0469331 ( 112) 0.0432164 ( 120)-0.0391363 ( 150)-0.0388907 ( 47)-0.0352647 ( 53) 0.0336383 ( 126) 0.0335884 ( 62)-0.0328979 ( 128) 0.0309213 ( 134)-0.0306271 ( 105)-0.0300908 ( 43)-0.0300586 ( 125)-0.0300524 ( 48)-0.0295847 ( 58)-0.0290720 ( 174) 0.0279513 ( 170) 0.0248337 ( 129)-0.0231394 ( 52) 0.0223776 ( 132)-0.0219815 ( 64) 0.0211769 ( 26) 0.0208134 ( 33) 0.0199639 ( 172) 0.0194916 ( 153) 0.0193993 ( 137) 0.0192108 ( 25) 0.0191019 ( 136)-0.0183212 ( 145)-0.0180853 ( 12)-0.0178697 ( ( 2) EIGENVALUE -230.4885975896 ( 3) 0.7681855 ( 26) 0.2675962 ( 29)-0.2408863 ( 7) 0.2408776 ( 14)-0.2307057 ( 12)-0.2139462 ( 55) 0.1549713 ( 110)-0.0905111 ( 13) 0.0896123 ( 66) 0.0835045 ( 44)-0.0806844 ( 60) 0.0765139 ( 57)-0.0714276 ( 34) 0.0618173 ( 21)-0.0612038 ( 2)-0.0575824 ( 75)-0.0563132 ( 119) 0.0555253 ( 124)-0.0527205 ( 40)-0.0510945 ( 88) 0.0455407 ( 157) 0.0429079 ( 50) 0.0418017 ( 10) 0.0411630 ( 146) 0.0410360 ( 22)-0.0392396 ( 130)-0.0390853 ( 103) 0.0382641 ( 74) 0.0352880 ( 108)-0.0340569 ( 72) 0.0330938 ( 158) 0.0328122 ( 30) 0.0318213 ( 92) 0.0305236 ( 143)-0.0278118 ( 85)-0.0277837 ( 97)-0.0277612 ( 27) 0.0265885 ( 100)-0.0265786 ( 17)-0.0261633 ( 141)-0.0259318 ( 67)-0.0259025 ( 56) 0.0253268 ( 122)-0.0252802 ( 149)-0.0231457 ( 8)-0.0226651 ( 83) 0.0215987 ( 117) 0.0209667 ( 19) 0.0188703 ( 98)-0.0185253 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.168349D+01 2 0.195759D-02 0.189501D+01 3 0.394086D+00 0.645280D-01 0.324447D+00 4 0.268708D-01 -0.223901D-02 -0.114896D+00 0.164534D+01 5 -0.539310D-01 0.656215D-02 -0.319114D-01 0.435584D+00 0.342415D+00 6 -0.735083D-01 -0.293635D-02 0.351956D-01 -0.135257D-01 -0.185146D-02 6 6 0.109288D+00 Density Matrix for State 1 1 2 3 4 5 1 0.177828D+01 2 -0.195764D-02 0.188084D+01 3 -0.394086D+00 -0.645279D-01 0.102560D+01 4 -0.268710D-01 0.223903D-02 0.114895D+00 0.954952D+00 5 0.539314D-01 -0.656205D-02 0.319113D-01 -0.435584D+00 0.232003D+00 6 0.735083D-01 0.293635D-02 -0.351957D-01 0.135258D-01 0.185152D-02 6 6 0.128333D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.173089D+01 2 -0.204090D-07 0.188793D+01 3 -0.159050D-06 0.339377D-07 0.675022D+00 4 -0.857808D-07 0.939141D-08 -0.166165D-06 0.130015D+01 5 0.173349D-06 0.511493D-07 -0.778034D-07 -0.600780D-07 0.287209D+00 6 0.300380D-08 0.151909D-08 -0.247286D-07 0.384099D-07 0.297913D-07 6 6 0.118811D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 16:03:31 2009, MaxMem= 157286400 cpu: 212.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:03:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:03:32 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0068672 Derivative Coupling 0.0000495379 0.0006023643 -0.0007487685 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000815236 0.0023080631 -0.0031120462 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0097567353 0.0238047300 -0.0370415711 -0.0418762741 -0.0273012363 0.0000368348 0.0349098900 0.0018555102 0.0430521836 0.0158898738 0.0085207208 0.0324109736 0.0028637909 0.0017034469 -0.0020476664 -0.0196799470 -0.0345157236 -0.0028037010 -0.0047933180 0.0016483655 0.0001930026 0.0019129409 0.0211833606 -0.0285488718 -0.0048872255 0.0013094497 -0.0002171558 0.0057724720 -0.0011190513 -0.0011732137 Unscaled Gradient Difference -0.0004130987 0.0002992003 0.0005774929 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0033444235 0.0004676078 0.0013011666 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0861455397 -0.0451307522 -0.0104402601 -0.0056084399 0.0937359649 -0.0527413584 -0.0382825292 -0.0241838258 0.0827153596 -0.0116544787 -0.0214891028 -0.0204535549 -0.0135801168 0.0181875918 -0.0067900745 -0.0016532117 -0.0082592997 -0.0138892921 -0.0138779211 -0.0004036231 0.0187303067 -0.0104673975 -0.0044109371 0.0060419069 0.0078588234 -0.0048818727 -0.0025127064 0.0048772540 -0.0039309513 -0.0025389862 Gradient of iOther State 0.0006280462 -0.0003730520 -0.0009605111 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0109099813 0.0145422900 0.0076403319 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0846955467 -0.0329734608 -0.0195855743 -0.0089534029 0.0438885901 0.0869660680 0.0047723335 0.0997156962 0.0267671440 -0.0221081894 -0.0627794234 0.0354910741 0.0044579519 -0.0052021252 0.0012899151 -0.0158476725 0.0074520357 -0.0703365016 0.0031741988 -0.0007582050 -0.0072352496 -0.0405752228 -0.0623391515 -0.0591900022 0.0003305392 0.0014950352 -0.0017682009 0.0003358525 -0.0026682294 0.0009215066 Gradient of iVec State. 0.0002149475 -0.0000738517 -0.0003830182 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0142544048 0.0150098978 0.0089414985 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1708410864 -0.0781042130 -0.0300258344 -0.0145618428 0.1376245550 0.0342247096 -0.0335101957 0.0755318704 0.1094825036 -0.0337626681 -0.0842685262 0.0150375192 -0.0091221649 0.0129854666 -0.0055001594 -0.0175008843 -0.0008072640 -0.0842257937 -0.0107037223 -0.0011618281 0.0114950571 -0.0510426203 -0.0667500886 -0.0531480953 0.0081893626 -0.0033868375 -0.0042809073 0.0052131065 -0.0065991807 -0.0016174796 The angle between DerCp and UGrDif has cos=-0.045 and it is: 1.616 rad or : 92.58 degrees. The length**2 of DerCp is:0.0120 and GrDif is:0.0328 But the length of DerCp is:0.1093 and GrDif is:0.1810 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1093) and UGrDif(L=0.1810) is 92.58 degs Angle of Force (L=0.3198) and UGrDif(L=0.1810) is 42.28 degs Angle of Force (L=0.3198) and DerCp (L=0.1093) is 87.76 degs Projected Gradient of iVec State. 0.0007468958 -0.0005944399 -0.0009826003 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0098800412 0.0139065628 0.0078926553 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0556527942 -0.0238884726 -0.0084636828 0.0016804775 0.0203253455 0.1034729032 0.0093586860 0.1068948928 -0.0082601416 -0.0218275200 -0.0578570316 0.0350244952 0.0081031062 -0.0112582464 0.0038501616 -0.0111578773 0.0173555360 -0.0653930330 0.0085359041 -0.0009812726 -0.0131410955 -0.0377031596 -0.0654488320 -0.0550295368 -0.0010941679 0.0027460699 -0.0009353725 -0.0024150978 -0.0012001118 0.0019652473 Projected Ivec Gradient: RMS= 0.01953 MAX= 0.10689 Leave Link 1003 at Thu May 7 16:04:40 2009, MaxMem= 157286400 cpu: 68.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.170841086 RMS 0.029196115 Leave Link 716 at Thu May 7 16:04:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:04:41 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.246790802 ECS= 1.766846254 EG= 0.246849844 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.260486900 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.5449087345 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 Leave Link 301 at Thu May 7 16:04:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:04:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:04:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:04:49 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.358330080979258 DIIS: error= 3.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.358330080979258 IErMin= 1 ErrMin= 3.27D-03 ErrMax= 3.27D-03 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 5.83D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.71D-03 MaxDP=1.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.356006357704587 Delta-E= -0.002323723275 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.356006357704587 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 9.61D-05 BMatP= 5.83D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.526D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D+00 0.152D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=6.66D-03 DE=-2.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.355409540321318 Delta-E= -0.000596817383 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.355409540321318 IErMin= 3 ErrMin= 3.97D-04 ErrMax= 3.97D-04 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 9.61D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: 0.211D+00-0.768D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.210D+00-0.765D+00 0.155D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=1.86D-03 DE=-5.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.355358960070717 Delta-E= -0.000050580251 Rises=F Damp=F DIIS: error= 7.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.355358960070717 IErMin= 4 ErrMin= 7.11D-05 ErrMax= 7.11D-05 EMaxC= 1.00D-01 BMatC= 4.17D-07 BMatP= 6.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-02 0.833D-02-0.234D+00 0.122D+01 Coeff: 0.502D-02 0.833D-02-0.234D+00 0.122D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=5.73D-04 DE=-5.06D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.355355325926468 Delta-E= -0.000003634144 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.355355325926468 IErMin= 5 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 7.91D-08 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.370D-01 0.356D-01-0.797D+00 0.174D+01 Coeff: -0.125D-01 0.370D-01 0.356D-01-0.797D+00 0.174D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=6.92D-05 MaxDP=3.91D-04 DE=-3.63D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.355354287205088 Delta-E= -0.000001038721 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.355354287205088 IErMin= 6 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 7.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.389D-01 0.591D-01 0.114D+00-0.688D+00 0.154D+01 Coeff: 0.109D-01-0.389D-01 0.591D-01 0.114D+00-0.688D+00 0.154D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=1.91D-04 DE=-1.04D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.355354043422523 Delta-E= -0.000000243783 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.355354043422523 IErMin= 7 ErrMin= 7.97D-06 ErrMax= 7.97D-06 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.610D-02-0.188D-01 0.492D-01 0.955D-01-0.985D+00 Coeff-Com: 0.185D+01 Coeff: -0.136D-02 0.610D-02-0.188D-01 0.492D-01 0.955D-01-0.985D+00 Coeff: 0.185D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.46D-04 DE=-2.44D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.355353922967396 Delta-E= -0.000000120455 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.355353922967396 IErMin= 8 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-03 0.110D-02 0.992D-02-0.846D-01 0.341D-01 0.825D+00 Coeff-Com: -0.217D+01 0.238D+01 Coeff: -0.786D-03 0.110D-02 0.992D-02-0.846D-01 0.341D-01 0.825D+00 Coeff: -0.217D+01 0.238D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=1.37D-04 DE=-1.20D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.355353844933475 Delta-E= -0.000000078034 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.355353844933475 IErMin= 9 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.366D-02-0.880D-02 0.123D+00-0.131D+00-0.778D+00 Coeff-Com: 0.251D+01-0.399D+01 0.328D+01 Coeff: 0.154D-02-0.366D-02-0.880D-02 0.123D+00-0.131D+00-0.778D+00 Coeff: 0.251D+01-0.399D+01 0.328D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=1.91D-04 DE=-7.80D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.355353770617697 Delta-E= -0.000000074316 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.355353770617697 IErMin=10 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.286D-03 0.121D-03-0.199D-02 0.451D-02-0.428D-02 Coeff-Com: -0.471D-01 0.440D+00-0.145D+01 0.206D+01 Coeff: -0.139D-03 0.286D-03 0.121D-03-0.199D-02 0.451D-02-0.428D-02 Coeff: -0.471D-01 0.440D+00-0.145D+01 0.206D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=1.59D-04 DE=-7.43D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.355353740907461 Delta-E= -0.000000029710 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.355353740907461 IErMin=11 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-03 0.212D-02-0.456D-02 0.581D-02 0.655D-02-0.401D-01 Coeff-Com: 0.385D-01 0.331D-01 0.995D-01-0.599D+00 0.146D+01 Coeff: -0.590D-03 0.212D-02-0.456D-02 0.581D-02 0.655D-02-0.401D-01 Coeff: 0.385D-01 0.331D-01 0.995D-01-0.599D+00 0.146D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=4.44D-05 DE=-2.97D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.355353737878687 Delta-E= -0.000000003029 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.355353737878687 IErMin=12 ErrMin= 6.78D-07 ErrMax= 6.78D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.938D-03 0.185D-02-0.174D-02-0.102D-01 0.622D-01 Coeff-Com: -0.114D+00 0.913D-01-0.562D-01 0.819D-01-0.568D+00 0.151D+01 Coeff: 0.254D-03-0.938D-03 0.185D-02-0.174D-02-0.102D-01 0.622D-01 Coeff: -0.114D+00 0.913D-01-0.562D-01 0.819D-01-0.568D+00 0.151D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.93D-05 DE=-3.03D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.355353737395930 Delta-E= -0.000000000483 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.355353737395930 IErMin=13 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.415D-03-0.102D-02 0.232D-02 0.121D-02-0.240D-01 Coeff-Com: 0.480D-01-0.410D-01 0.440D-01-0.717D-01 0.215D+00-0.702D+00 Coeff-Com: 0.153D+01 Coeff: -0.110D-03 0.415D-03-0.102D-02 0.232D-02 0.121D-02-0.240D-01 Coeff: 0.480D-01-0.410D-01 0.440D-01-0.717D-01 0.215D+00-0.702D+00 Coeff: 0.153D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=4.54D-06 DE=-4.83D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.355353737358186 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.355353737358186 IErMin=14 ErrMin= 8.77D-08 ErrMax= 8.77D-08 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-04-0.119D-03 0.259D-03-0.508D-03-0.699D-03 0.786D-02 Coeff-Com: -0.150D-01 0.106D-01-0.867D-02 0.197D-01-0.707D-01 0.244D+00 Coeff-Com: -0.783D+00 0.160D+01 Coeff: 0.345D-04-0.119D-03 0.259D-03-0.508D-03-0.699D-03 0.786D-02 Coeff: -0.150D-01 0.106D-01-0.867D-02 0.197D-01-0.707D-01 0.244D+00 Coeff: -0.783D+00 0.160D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.17D-06 DE=-3.77D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.355353737354790 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.355353737354790 IErMin=15 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 3.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.553D-04-0.117D-03 0.213D-03 0.279D-03-0.302D-02 Coeff-Com: 0.587D-02-0.444D-02 0.346D-02-0.735D-02 0.262D-01-0.904D-01 Coeff-Com: 0.293D+00-0.751D+00 0.153D+01 Coeff: -0.162D-04 0.553D-04-0.117D-03 0.213D-03 0.279D-03-0.302D-02 Coeff: 0.587D-02-0.444D-02 0.346D-02-0.735D-02 0.262D-01-0.904D-01 Coeff: 0.293D+00-0.751D+00 0.153D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=2.90D-07 DE=-3.40D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.355353737354704 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.38D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.355353737354704 IErMin=16 ErrMin= 4.38D-09 ErrMax= 4.38D-09 EMaxC= 1.00D-01 BMatC= 1.63D-15 BMatP= 2.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.24D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.470D-07 0.817D-05-0.760D-04 0.844D-04 0.373D-03-0.110D-02 Coeff-Com: 0.117D-02-0.570D-03 0.611D-03-0.322D-02 0.150D-01-0.595D-01 Coeff-Com: 0.185D+00-0.623D+00 0.148D+01 Coeff: 0.470D-07 0.817D-05-0.760D-04 0.844D-04 0.373D-03-0.110D-02 Coeff: 0.117D-02-0.570D-03 0.611D-03-0.322D-02 0.150D-01-0.595D-01 Coeff: 0.185D+00-0.623D+00 0.148D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=5.46D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=8.70D-09 MaxDP=5.46D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.355353737355 A.U. after 17 cycles Convg = 0.8704D-08 -V/T = 1.0073 KE=-4.894761617503D+01 PE=-1.619328215626D+02 EE= 9.569088274055D+01 Leave Link 502 at Thu May 7 16:04:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:04:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.355353737355 ONIOM: gridpoint 2 method: high system: model energy: -230.488597589636 ONIOM: gridpoint 3 method: low system: real energy: 0.282603956878 ONIOM: extrapolated energy = -230.561347370113 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1098) and UGrDif(L=0.1805) is 92.69 degs Angle of Force (L=0.3162) and UGrDif(L=0.1805) is 42.52 degs Angle of Force (L=0.3162) and DerCp (L=0.1098) is 87.83 degs Conical Intersection: SCoef= 0.07609077 EDif= -0.00686717 (' Scaled Projected Gradient of iVec State. ') 0.0005132123 -0.0004090492 -0.0006743706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0073749822 0.0101029238 0.0057935025 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0608085385 -0.0241237729 -0.0073261179 0.0010391852 0.0288836807 0.0986119665 0.0059339609 0.1046714379 -0.0005085946 -0.0228544916 -0.0598123242 0.0332356025 0.0068599646 -0.0095768798 0.0032182548 -0.0113687008 0.0164917816 -0.0666815033 0.0072425725 -0.0010135779 -0.0114141942 -0.0384664770 -0.0659484865 -0.0548146883 -0.0003843542 0.0023000084 -0.0011676077 -0.0019484282 -0.0015657419 0.0017277504 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:04:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513212 0.000409049 0.000674371 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.007374982 -0.010102924 -0.005793502 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.060808538 0.024123773 0.007326118 32 6 -0.001039185 -0.028883681 -0.098611966 33 6 -0.005933961 -0.104671438 0.000508595 34 6 0.022854492 0.059812324 -0.033235602 35 1 -0.006859965 0.009576880 -0.003218255 36 6 0.011368701 -0.016491782 0.066681503 37 1 -0.007242572 0.001013578 0.011414194 38 6 0.038466477 0.065948486 0.054814688 39 1 0.000384354 -0.002300008 0.001167608 40 1 0.001948428 0.001565742 -0.001727750 ------------------------------------------------------------------- Cartesian Forces: Max 0.104671438 RMS 0.019431507 Leave Link 716 at Thu May 7 16:04:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078847850 RMS 0.012565497 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00525 0.00525 0.00541 0.00566 0.00704 Eigenvalues --- 0.00891 0.01086 0.01278 0.01472 0.01686 Eigenvalues --- 0.01762 0.01825 0.02033 0.02173 0.02211 Eigenvalues --- 0.02834 0.03138 0.03487 0.03651 0.03699 Eigenvalues --- 0.03724 0.03919 0.04163 0.04543 0.04805 Eigenvalues --- 0.04873 0.04901 0.04977 0.04982 0.04986 Eigenvalues --- 0.05036 0.05350 0.05719 0.06264 0.06537 Eigenvalues --- 0.06921 0.07134 0.07638 0.08229 0.08259 Eigenvalues --- 0.08338 0.08390 0.08408 0.08411 0.08556 Eigenvalues --- 0.08586 0.09102 0.09576 0.10065 0.10508 Eigenvalues --- 0.11917 0.12135 0.12178 0.12229 0.12261 Eigenvalues --- 0.12297 0.12627 0.13059 0.13688 0.14722 Eigenvalues --- 0.14830 0.15647 0.15949 0.16003 0.17389 Eigenvalues --- 0.20563 0.21834 0.21900 0.21923 0.21933 Eigenvalues --- 0.22644 0.23980 0.26785 0.29571 0.29914 Eigenvalues --- 0.30057 0.30348 0.30430 0.30567 0.30639 Eigenvalues --- 0.30665 0.30765 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31104 0.31163 0.31164 0.31311 Eigenvalues --- 0.31313 0.31323 0.31324 0.31343 0.31345 Eigenvalues --- 0.31374 0.31375 0.31383 0.31385 0.31400 Eigenvalues --- 0.31401 0.31416 0.31417 0.34781 0.36414 Eigenvalues --- 0.36484 0.36487 0.36491 0.37979 0.40600 Eigenvalues --- 0.42701 0.45108 0.55958 11.623741000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 84.45 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.02691630 RMS(Int)= 0.00060205 Iteration 2 RMS(Cart)= 0.00062115 RMS(Int)= 0.00030897 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00030897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87625 0.00033 0.00000 -0.00195 -0.00194 2.87431 R4 2.79967 0.00231 0.00000 0.00346 0.00350 2.80317 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86843 -0.00143 0.00000 -0.00076 -0.00075 2.86768 R8 2.12100 0.00000 0.00000 0.00000 0.00000 2.12099 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86076 -0.00251 0.00000 -0.00071 -0.00074 2.86001 R11 2.12533 0.00000 0.00000 0.00000 0.00000 2.12533 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11990 R13 2.86528 -0.00153 0.00000 0.00009 0.00010 2.86537 R14 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R15 2.12000 0.00000 0.00000 -0.00001 -0.00001 2.11999 R16 2.86675 -0.00283 0.00000 -0.00017 -0.00021 2.86654 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11923 R18 2.12006 0.00000 0.00000 0.00001 0.00001 2.12007 R19 2.86418 -0.00120 0.00000 0.00001 0.00000 2.86417 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.86031 -0.00232 0.00000 -0.00051 -0.00056 2.85976 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86794 -0.00098 0.00000 -0.00025 -0.00027 2.86768 R26 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 R27 2.12119 0.00000 0.00000 0.00000 0.00000 2.12118 R28 2.87341 0.00096 0.00000 -0.00009 -0.00010 2.87331 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12398 0.00000 0.00000 -0.00001 -0.00001 2.12398 R31 2.86666 -0.00446 0.00000 0.02854 0.02858 2.89524 R32 2.93693 -0.06263 0.00000 -0.03863 -0.03841 2.89852 R33 2.95328 -0.06752 0.00000 -0.03489 -0.03456 2.91872 R34 3.15609 -0.07788 0.00000 0.02478 0.02489 3.18098 R35 2.03031 -0.00133 0.00000 0.00015 0.00015 2.03045 R36 3.14404 -0.07651 0.00000 0.04442 0.04445 3.18848 R37 2.03061 -0.00143 0.00000 -0.00047 -0.00047 2.03014 R38 2.81176 -0.07885 0.00000 -0.02967 -0.02998 2.78178 R39 2.02092 0.00235 0.00000 0.00000 0.00000 2.02092 R40 2.79068 -0.07642 0.00000 -0.02690 -0.02724 2.76344 R41 2.02302 0.00175 0.00000 -0.00031 -0.00031 2.02271 A1 1.87036 0.00066 0.00000 0.00198 0.00199 1.87234 A2 1.89105 -0.00177 0.00000 -0.00153 -0.00158 1.88948 A3 1.91930 -0.00084 0.00000 -0.00038 -0.00037 1.91893 A4 1.89327 -0.00116 0.00000 0.00380 0.00382 1.89709 A5 1.90888 -0.00224 0.00000 0.00261 0.00256 1.91144 A6 1.97776 0.00515 0.00000 -0.00604 -0.00600 1.97176 A7 1.90515 -0.00017 0.00000 -0.00080 -0.00083 1.90432 A8 1.87902 0.00053 0.00000 0.00383 0.00385 1.88287 A9 1.98578 -0.00060 0.00000 -0.00653 -0.00654 1.97924 A10 1.87074 -0.00009 0.00000 0.00109 0.00108 1.87183 A11 1.91892 0.00088 0.00000 0.00023 0.00025 1.91917 A12 1.90041 -0.00054 0.00000 0.00270 0.00267 1.90309 A13 1.91316 -0.00004 0.00000 -0.00077 -0.00079 1.91238 A14 1.90259 0.00069 0.00000 0.00005 0.00002 1.90261 A15 1.96503 -0.00108 0.00000 0.00147 0.00153 1.96656 A16 1.86976 -0.00017 0.00000 -0.00004 -0.00003 1.86974 A17 1.91292 0.00000 0.00000 -0.00185 -0.00189 1.91103 A18 1.89786 0.00065 0.00000 0.00110 0.00110 1.89895 A19 1.90356 -0.00070 0.00000 0.00125 0.00123 1.90480 A20 1.90558 0.00093 0.00000 -0.00125 -0.00122 1.90436 A21 1.96540 -0.00038 0.00000 0.00035 0.00031 1.96572 A22 1.86499 -0.00006 0.00000 -0.00030 -0.00030 1.86469 A23 1.91797 -0.00025 0.00000 0.00106 0.00108 1.91904 A24 1.90361 0.00047 0.00000 -0.00116 -0.00116 1.90245 A25 1.90410 0.00221 0.00000 -0.00175 -0.00173 1.90238 A26 1.92882 0.00144 0.00000 0.00084 0.00086 1.92968 A27 1.94930 -0.00615 0.00000 0.00268 0.00261 1.95190 A28 1.86310 -0.00096 0.00000 -0.00119 -0.00120 1.86190 A29 1.90334 0.00263 0.00000 -0.00190 -0.00185 1.90149 A30 1.91297 0.00109 0.00000 0.00108 0.00107 1.91405 A31 1.90709 0.00253 0.00000 -0.00129 -0.00123 1.90587 A32 1.91125 0.00129 0.00000 0.00088 0.00090 1.91215 A33 1.94593 -0.00631 0.00000 0.00194 0.00181 1.94774 A34 1.86285 -0.00099 0.00000 -0.00123 -0.00125 1.86160 A35 1.90707 0.00228 0.00000 -0.00117 -0.00113 1.90594 A36 1.92768 0.00147 0.00000 0.00069 0.00073 1.92841 A37 1.91238 -0.00022 0.00000 0.00080 0.00078 1.91316 A38 1.90859 0.00030 0.00000 -0.00053 -0.00052 1.90806 A39 1.96536 -0.00014 0.00000 -0.00060 -0.00058 1.96478 A40 1.86602 -0.00002 0.00000 0.00005 0.00005 1.86607 A41 1.89916 -0.00062 0.00000 0.00105 0.00102 1.90018 A42 1.90968 0.00070 0.00000 -0.00073 -0.00072 1.90896 A43 1.90557 0.00021 0.00000 0.00085 0.00088 1.90645 A44 1.90811 0.00016 0.00000 -0.00125 -0.00125 1.90686 A45 1.95938 -0.00062 0.00000 0.00087 0.00083 1.96020 A46 1.87020 -0.00009 0.00000 -0.00011 -0.00011 1.87008 A47 1.91034 0.00047 0.00000 0.00029 0.00031 1.91065 A48 1.90810 -0.00010 0.00000 -0.00070 -0.00070 1.90740 A49 1.91620 0.00026 0.00000 -0.00082 -0.00078 1.91542 A50 1.90509 -0.00110 0.00000 0.00165 0.00167 1.90676 A51 1.98884 0.00143 0.00000 -0.00182 -0.00193 1.98691 A52 1.87257 0.00021 0.00000 0.00042 0.00041 1.87298 A53 1.90407 -0.00051 0.00000 -0.00148 -0.00147 1.90260 A54 1.87320 -0.00037 0.00000 0.00225 0.00230 1.87550 A55 1.89757 -0.00250 0.00000 -0.00075 -0.00072 1.89685 A56 1.90041 -0.00207 0.00000 0.00149 0.00148 1.90189 A57 1.67497 0.00713 0.00000 -0.00353 -0.00357 1.67140 A58 1.87267 0.00110 0.00000 0.00164 0.00163 1.87430 A59 2.18190 -0.00271 0.00000 0.00041 0.00040 2.18230 A60 1.91568 -0.00080 0.00000 0.00043 0.00045 1.91613 A61 1.89604 0.01265 0.00000 0.02278 0.02234 1.91837 A62 1.88077 0.01442 0.00000 0.01434 0.01373 1.89450 A63 1.44696 -0.02983 0.00000 0.01603 0.01553 1.46249 A64 2.01288 0.01640 0.00000 0.02339 0.02301 2.03589 A65 2.13461 -0.01025 0.00000 0.02787 0.02687 2.16147 A66 2.06677 -0.00637 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-1.16550 D81 0.82265 0.00176 0.00000 -0.01189 -0.01187 0.81079 D82 0.94572 0.00046 0.00000 -0.01015 -0.01014 0.93558 D83 2.98074 -0.00075 0.00000 -0.00780 -0.00778 2.97296 D84 -1.32554 0.00081 0.00000 -0.00842 -0.00840 -1.33393 D85 -1.07787 0.00067 0.00000 -0.01109 -0.01109 -1.08896 D86 0.95716 -0.00054 0.00000 -0.00874 -0.00873 0.94842 D87 2.93406 0.00102 0.00000 -0.00936 -0.00935 2.92471 D88 1.97721 0.01263 0.00000 -0.02341 -0.02325 1.95396 D89 -2.76406 -0.01153 0.00000 0.00601 0.00590 -2.75816 D90 -0.07982 0.01120 0.00000 -0.01963 -0.01948 -0.09930 D91 1.46210 -0.01296 0.00000 0.00979 0.00967 1.47177 D92 -2.34174 0.01323 0.00000 -0.02320 -0.02306 -2.36480 D93 -0.79982 -0.01092 0.00000 0.00622 0.00609 -0.79373 D94 -3.09839 0.00863 0.00000 -0.01153 -0.01191 -3.11030 D95 -0.35389 0.00700 0.00000 0.06436 0.06550 -0.28839 D96 1.32769 0.00319 0.00000 -0.03102 -0.03125 1.29644 D97 -2.21100 0.00155 0.00000 0.04487 0.04616 -2.16484 D98 3.07780 -0.00694 0.00000 0.00077 0.00119 3.07900 D99 0.36318 -0.00664 0.00000 -0.07728 -0.07822 0.28496 D100 -1.33173 -0.00294 0.00000 0.02902 0.02926 -1.30247 D101 2.23683 -0.00264 0.00000 -0.04903 -0.05015 2.18668 D102 -0.78350 -0.01348 0.00000 -0.00299 -0.00277 -0.78627 D103 2.35674 -0.00826 0.00000 -0.02000 -0.01981 2.33693 D104 2.73890 -0.01070 0.00000 -0.08721 -0.08610 2.65280 D105 -0.40404 -0.00549 0.00000 -0.10422 -0.10315 -0.50719 D106 0.78830 0.01429 0.00000 0.01439 0.01417 0.80247 D107 -2.37959 0.00897 0.00000 0.01426 0.01431 -2.36529 D108 -2.75576 0.01146 0.00000 0.09902 0.09800 -2.65776 D109 0.35953 0.00614 0.00000 0.09890 0.09814 0.45767 D110 3.06942 0.00284 0.00000 0.00782 0.00786 3.07728 D111 -0.06860 -0.00318 0.00000 0.04004 0.04059 -0.02801 D112 -0.07076 -0.00262 0.00000 0.02565 0.02600 -0.04476 D113 3.07441 -0.00863 0.00000 0.05788 0.05872 3.13313 D114 -3.07396 -0.00248 0.00000 -0.01424 -0.01405 -3.08801 D115 0.06406 0.00352 0.00000 -0.04639 -0.04672 0.01734 D116 0.09464 0.00305 0.00000 -0.01377 -0.01386 0.08079 D117 -3.05052 0.00905 0.00000 -0.04592 -0.04652 -3.09704 Item Value Threshold Converged? Maximum Force 0.078848 0.000450 NO RMS Force 0.012565 0.000300 NO Maximum Displacement 0.145232 0.001800 NO RMS Displacement 0.026935 0.001200 NO Predicted change in Energy=-3.521395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:04:50 2009, MaxMem= 157286400 cpu: 0.3 (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 2.386732 4.459831 1.283952 2 1 0 1.979369 3.640701 1.936988 3 1 0 1.517146 4.908664 0.729551 4 6 0 3.338608 3.835931 0.274902 5 1 0 3.615521 4.605496 -0.493472 6 1 0 2.786963 3.016605 -0.258412 7 6 0 4.592508 3.259246 0.905779 8 1 0 4.391852 3.010681 1.981741 9 1 0 4.853591 2.299108 0.388084 10 6 0 5.775617 4.198848 0.816635 11 1 0 5.482149 5.201711 1.232620 12 1 0 6.037290 4.358591 -0.262460 13 6 0 6.995198 3.672216 1.547673 14 1 0 7.559893 2.983192 0.866465 15 1 0 6.688194 3.063706 2.438746 16 6 0 7.916809 4.793608 1.988264 17 1 0 8.958258 4.392809 2.099551 18 1 0 7.958689 5.580837 1.190042 19 6 0 7.471388 5.396799 3.305446 20 1 0 6.351999 5.330465 3.391746 21 1 0 7.900089 4.798122 4.151711 22 6 0 7.888762 6.843990 3.452309 23 1 0 9.007617 6.902299 3.504867 24 1 0 7.570079 7.415485 2.540401 25 6 0 7.289832 7.493973 4.685855 26 1 0 7.091791 6.713416 5.467388 27 1 0 8.029491 8.219294 5.118038 28 6 0 6.004885 8.260176 4.414312 29 1 0 5.604027 8.648849 5.390647 30 1 0 6.239574 9.150262 3.769367 31 6 0 5.348589 7.164837 3.567655 32 6 0 4.144164 6.578316 4.314645 33 6 0 4.267045 7.814399 2.676658 34 6 0 3.322004 5.322313 3.553057 35 1 0 3.971727 6.708078 5.367219 36 6 0 3.483660 6.786893 1.591565 37 1 0 4.193454 8.867410 2.476953 38 6 0 3.031408 5.500990 2.121076 39 1 0 3.062900 4.453955 4.120937 40 1 0 3.320195 7.101254 0.581542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123999 0.000000 3 H 1.124718 1.810879 0.000000 4 C 1.521020 2.155963 2.162217 0.000000 5 H 2.165728 3.084633 2.447626 1.122190 0.000000 6 H 2.149877 2.421050 2.483624 1.122510 1.807300 7 C 2.539659 2.835030 3.494207 1.517510 2.173660 8 H 2.570497 2.493793 3.665277 2.168793 3.045129 9 H 3.399514 3.529891 4.249499 2.160974 2.762134 10 C 3.430895 3.997276 4.318101 2.522736 2.558859 11 H 3.183493 3.899020 4.007518 2.716127 2.611353 12 H 3.965882 4.671153 4.660297 2.800860 2.445260 13 C 4.682718 5.031014 5.675137 3.875229 4.057031 14 H 5.395958 5.720192 6.343578 4.346995 4.476536 15 H 4.667472 4.770506 5.750213 4.061808 4.518445 16 C 5.584730 6.048555 6.523287 4.981233 4.969455 17 H 6.622285 7.021182 7.583743 5.934638 5.942546 18 H 5.684381 6.330429 6.492869 5.022682 4.759057 19 C 5.551404 5.926115 6.505883 5.357274 5.470435 20 H 4.574292 4.908311 5.535431 4.585726 4.807163 21 H 6.223793 6.426473 7.243298 6.063215 6.322370 22 C 6.376388 6.890442 7.194191 6.312546 6.232225 23 H 7.398258 7.905222 8.233110 7.209227 7.094837 24 H 6.097675 6.772677 6.797156 5.987575 5.721797 25 C 6.694726 7.113720 7.460568 6.960601 6.976339 26 H 6.687105 6.931246 7.535310 7.023406 7.215237 27 H 7.789384 8.227185 8.522307 8.042029 8.001982 28 C 6.110058 6.609196 6.704468 6.619494 6.569025 29 H 6.690576 7.081487 7.239986 7.380187 7.411189 30 H 6.559102 7.201544 7.037966 6.990637 6.761091 31 C 4.615729 5.141037 5.274951 5.095475 5.103578 32 C 4.094099 4.355362 4.747827 4.948649 5.223933 33 C 4.090029 4.816673 4.449323 4.739056 4.557551 34 C 2.601432 2.691128 3.376508 3.599432 4.119997 35 H 4.923403 5.014458 5.547146 5.880627 6.236621 36 C 2.590964 3.504388 2.852716 3.234628 3.020474 37 H 4.910627 5.701950 5.087997 5.558379 5.226983 38 C 1.483374 2.145076 2.140136 2.505026 2.824706 39 H 2.916457 2.570030 3.754678 3.905119 4.649852 40 H 2.888226 3.951010 2.842594 3.279741 2.733437 6 7 8 9 10 6 H 0.000000 7 C 2.161991 0.000000 8 H 2.755719 1.122382 0.000000 9 H 2.281164 1.121622 1.805348 0.000000 10 C 3.389022 1.513455 2.164259 2.154715 0.000000 11 H 3.776491 2.161355 2.559402 3.087625 1.124678 12 H 3.516471 2.158874 3.092049 2.462888 1.121801 13 C 4.626122 2.521010 2.720929 2.795810 1.516290 14 H 4.903807 2.980458 3.358732 2.832118 2.159617 15 H 4.743045 2.603867 2.341976 2.855800 2.180043 16 C 5.875423 3.817986 3.950214 4.262207 2.512202 17 H 6.748245 4.665816 4.772444 4.915384 3.436961 18 H 5.951475 4.098996 4.467081 4.588520 2.610581 19 C 6.349035 4.314568 4.114523 4.995954 3.241128 20 H 5.602417 3.683177 3.348386 4.522869 2.871232 21 H 6.983340 4.883064 4.495714 5.448955 3.999406 22 C 7.378798 5.495498 5.393070 6.265595 4.290563 23 H 8.243628 6.286516 6.226547 6.939714 4.998106 24 H 7.075429 5.367704 5.460360 6.179732 4.066721 25 C 8.047883 6.284700 5.984182 7.168873 5.302977 26 H 8.061187 6.243877 5.757574 7.091896 5.448383 27 H 9.135550 7.359216 7.085085 8.216289 6.304443 28 C 7.725568 6.270081 6.006369 7.284938 5.430491 29 H 8.459898 7.084140 6.699175 8.118374 6.383850 30 H 8.109579 6.754039 6.656135 7.764814 5.783631 31 C 6.197462 4.786532 4.548349 5.833525 4.067869 32 C 5.953203 4.778871 4.269872 5.850879 4.534268 33 C 5.815850 4.898098 4.855327 6.000004 4.336783 34 C 4.486630 3.588664 2.992867 4.637088 3.843227 35 H 6.832156 5.673118 5.030777 6.708837 5.500734 36 C 4.257096 3.760870 3.903438 4.844098 3.542818 37 H 6.610019 5.837752 5.880976 6.923998 5.201478 38 C 3.448751 2.989883 2.841102 4.071322 3.305726 39 H 4.617446 3.755565 2.902639 4.667348 4.282794 40 H 4.204071 4.060165 4.454413 5.044733 3.808980 11 12 13 14 15 11 H 0.000000 12 H 1.803967 0.000000 13 C 2.174380 2.159926 0.000000 14 H 3.061522 2.341904 1.121463 0.000000 15 H 2.735023 3.065439 1.121850 1.799558 0.000000 16 C 2.581689 2.964387 1.516907 2.159497 2.169099 17 H 3.672769 3.756637 2.162736 2.337295 2.652312 18 H 2.505754 2.701004 2.167729 2.647924 3.083727 19 C 2.879539 3.983023 2.508129 3.432487 2.609193 20 H 2.331318 3.794313 2.562050 3.653183 2.481821 21 H 3.811878 4.811249 2.977836 3.768627 2.722341 22 C 3.662770 4.837837 3.806079 4.658380 4.093803 23 H 4.525929 5.430105 4.279471 4.941302 4.609895 24 H 3.312181 4.421547 3.915106 4.737868 4.441401 25 C 4.521839 5.990435 4.953870 5.916741 5.003873 26 H 4.775926 6.283975 4.962096 5.941565 4.759827 27 H 5.539967 6.915465 5.873090 6.761151 5.963034 28 C 4.444168 6.090617 5.499792 6.546131 5.601168 29 H 5.402482 7.109969 6.439773 7.509548 6.409599 30 H 4.753929 6.265514 5.959520 6.942826 6.246437 31 C 3.053538 4.797824 4.357757 5.447242 4.459625 32 C 3.630995 5.427799 4.922392 6.040039 4.726899 33 C 3.223021 4.869785 5.086758 6.120475 5.337383 34 C 3.172570 4.781183 4.498526 5.536151 4.204073 35 H 4.652465 6.440492 5.739927 6.856129 5.407088 36 C 2.575966 3.981845 4.694043 5.622241 4.984865 37 H 4.080006 5.588700 5.975230 6.967827 6.317292 38 C 2.623938 4.002705 4.402821 5.331091 4.406059 39 H 3.841130 5.298138 4.764008 5.742620 4.231468 40 H 2.950629 3.951854 5.118335 5.917318 5.576237 16 17 18 19 20 16 C 0.000000 17 H 1.121446 0.000000 18 H 1.121892 1.799376 0.000000 19 C 1.515655 2.161703 2.178594 0.000000 20 H 2.169472 3.056396 2.737087 1.124669 0.000000 21 H 2.163517 2.344219 3.063913 1.121767 1.804860 22 C 2.519579 2.997008 2.591968 1.513317 2.157791 23 H 2.817184 2.876610 2.864424 2.160161 3.088003 24 H 2.701725 3.355288 2.310935 2.161048 2.560433 25 C 3.868084 4.369191 4.040813 2.517266 2.689799 26 H 4.058402 4.495692 4.508874 2.559603 2.601564 27 H 4.641498 4.961437 4.732401 3.400506 3.760239 28 C 4.643087 5.388604 4.625163 3.402814 3.122392 29 H 5.638089 6.340036 5.709835 4.290796 3.945470 30 H 4.996586 5.728253 4.727480 3.977571 3.840063 31 C 3.835747 4.782173 3.869719 2.775065 2.098259 32 C 4.778083 5.732241 5.030777 3.672177 2.698779 33 C 4.787467 5.835050 4.563668 4.063001 3.320890 34 C 4.882656 5.894405 5.210520 4.157433 3.034296 35 H 5.535901 6.395593 5.883481 4.268253 3.386149 36 C 4.876819 5.996742 4.652062 4.557601 3.686353 37 H 5.540582 6.547354 5.160882 4.845244 4.243364 38 C 4.938134 6.029600 5.015107 4.596413 3.559494 39 H 5.312635 6.232575 5.816250 4.581348 3.481115 40 H 5.332256 6.436441 4.919102 5.249498 4.497196 21 22 23 24 25 21 H 0.000000 22 C 2.162143 0.000000 23 H 2.464261 1.121605 0.000000 24 H 3.091248 1.122382 1.805566 0.000000 25 C 2.815197 1.517508 2.166932 2.165103 0.000000 26 H 2.460224 2.170889 2.749101 3.047772 1.122178 27 H 3.557379 2.164699 2.300766 2.738865 1.122483 28 C 3.955575 2.545590 3.418672 2.583579 1.520491 29 H 4.651339 3.497812 4.265094 3.675656 2.161576 30 H 4.673822 2.852935 3.575661 2.507997 2.164783 31 C 3.528826 2.562952 3.668971 2.460304 2.264316 32 C 4.159641 3.851781 4.941040 3.947871 3.297189 33 C 4.946991 3.828859 4.898048 3.329824 3.643732 34 C 4.646722 4.814657 5.901259 4.842827 4.662939 35 H 4.534029 4.362169 5.372733 4.630277 3.477314 36 C 5.478540 4.782316 5.847062 4.241962 4.955960 37 H 5.753526 4.324448 5.300418 3.676099 4.043901 38 C 5.321800 5.212457 6.292345 4.943749 5.355768 39 H 4.849515 5.426626 6.458606 5.619912 5.237156 40 H 6.247076 5.401786 6.397826 4.690137 5.723429 26 27 28 29 30 26 H 0.000000 27 H 1.808036 0.000000 28 C 2.163978 2.143813 0.000000 29 H 2.442382 2.478248 1.124715 0.000000 30 H 3.089946 2.426812 1.123960 1.812150 0.000000 31 C 2.617541 3.271514 1.532096 2.364495 2.185510 32 C 3.167898 4.293485 2.510153 2.752469 3.361990 33 C 4.120622 4.503362 2.497647 3.138401 2.620956 34 C 4.450969 5.744745 4.070706 4.432855 4.817904 35 H 3.121676 4.337201 2.729610 2.536048 3.696015 36 C 5.295849 5.928943 4.061408 4.732426 4.233603 37 H 4.688577 4.702187 2.720914 3.244549 2.436585 38 C 5.399490 6.430535 4.659785 5.217037 5.130923 39 H 4.811451 6.311816 4.819612 5.066224 5.680683 40 H 6.184404 6.633798 4.820870 5.544225 4.783664 31 32 33 34 35 31 C 0.000000 32 C 1.533832 0.000000 33 C 1.544521 2.055725 0.000000 34 C 2.739005 1.683302 2.805650 0.000000 35 H 2.311451 1.074470 2.924086 2.373535 0.000000 36 C 2.743307 2.809793 1.687273 2.453279 3.807885 37 H 2.328675 2.935898 1.074304 3.805935 3.614626 38 C 3.198484 2.685256 2.680920 1.472053 3.588691 39 H 3.588784 2.391561 3.850778 1.069424 2.731347 40 H 3.610443 3.858556 2.407201 3.463313 4.845801 36 37 38 39 40 36 C 0.000000 37 H 2.369868 0.000000 38 C 1.462347 3.579076 0.000000 39 H 3.466606 4.843493 2.257590 0.000000 40 H 1.070370 2.733949 2.239288 4.427381 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6937725 0.4463199 0.3087105 Leave Link 202 at Thu May 7 16:04:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:04:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 546.085252009 ECS= 6.045190176 EG= 0.751706272 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 552.882148457 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 640.3219999652 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 Leave Link 301 at Thu May 7 16:04:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:04:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:04:53 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 16:04:53 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.282550379282384 DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.282550379282384 IErMin= 1 ErrMin= 3.06D-03 ErrMax= 3.06D-03 EMaxC= 1.00D-01 BMatC= 6.71D-04 BMatP= 6.71D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.11D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.279938444148002 Delta-E= -0.002611935134 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.279938444148002 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 6.71D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.525D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.518D+00 0.152D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.32D-04 MaxDP=6.62D-03 DE=-2.61D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.279284225410038 Delta-E= -0.000654218738 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.279284225410038 IErMin= 3 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 6.45D-06 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.207D+00-0.744D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.206D+00-0.741D+00 0.154D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.74D-03 DE=-6.54D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.279229708786374 Delta-E= -0.000054516624 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.279229708786374 IErMin= 4 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 6.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01-0.372D-01-0.153D+00 0.117D+01 Coeff: 0.173D-01-0.372D-01-0.153D+00 0.117D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=5.58D-04 DE=-5.45D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.279224499235738 Delta-E= -0.000005209551 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.279224499235738 IErMin= 5 ErrMin= 5.15D-05 ErrMax= 5.15D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.746D-01-0.537D-01-0.657D+00 0.166D+01 Coeff: -0.226D-01 0.746D-01-0.537D-01-0.657D+00 0.166D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=6.18D-04 DE=-5.21D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.279222010692479 Delta-E= -0.000002488543 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.279222010692479 IErMin= 6 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01-0.427D-01 0.740D-01 0.724D-01-0.673D+00 0.156D+01 Coeff: 0.120D-01-0.427D-01 0.740D-01 0.724D-01-0.673D+00 0.156D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=4.70D-04 DE=-2.49D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.279220647742363 Delta-E= -0.000001362950 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.279220647742363 IErMin= 7 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 5.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.875D-02 0.135D-01 0.343D-01-0.686D-01-0.761D+00 Coeff-Com: 0.179D+01 Coeff: 0.260D-02-0.875D-02 0.135D-01 0.343D-01-0.686D-01-0.761D+00 Coeff: 0.179D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=5.20D-04 DE=-1.36D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.279219418325283 Delta-E= -0.000001229417 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.279219418325283 IErMin= 8 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-03 0.229D-02 0.170D-02-0.422D-01 0.128D+00-0.312D+00 Coeff-Com: -0.270D+00 0.149D+01 Coeff: -0.731D-03 0.229D-02 0.170D-02-0.422D-01 0.128D+00-0.312D+00 Coeff: -0.270D+00 0.149D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=4.47D-04 DE=-1.23D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.279218560688037 Delta-E= -0.000000857637 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.279218560688037 IErMin= 9 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-03 0.346D-02-0.456D-02-0.272D-01 0.951D-01-0.496D-01 Coeff-Com: -0.454D+00-0.162D+00 0.160D+01 Coeff: -0.945D-03 0.346D-02-0.456D-02-0.272D-01 0.951D-01-0.496D-01 Coeff: -0.454D+00-0.162D+00 0.160D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=5.45D-04 DE=-8.58D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.279217806958172 Delta-E= -0.000000753730 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.279217806958172 IErMin=10 ErrMin= 9.08D-06 ErrMax= 9.08D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-03 0.197D-02 0.179D-02-0.471D-01 0.110D+00-0.100D+00 Coeff-Com: 0.138D+00-0.606D+00 0.338D+00 0.116D+01 Coeff: -0.612D-03 0.197D-02 0.179D-02-0.471D-01 0.110D+00-0.100D+00 Coeff: 0.138D+00-0.606D+00 0.338D+00 0.116D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=3.09D-04 DE=-7.54D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.279217481808132 Delta-E= -0.000000325150 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.279217481808132 IErMin=11 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-04 0.158D-03-0.110D-02 0.449D-02 0.647D-02 0.685D-03 Coeff-Com: -0.127D-06-0.143D+00-0.362D+00 0.459D-01 0.145D+01 Coeff: -0.825D-04 0.158D-03-0.110D-02 0.449D-02 0.647D-02 0.685D-03 Coeff: -0.127D-06-0.143D+00-0.362D+00 0.459D-01 0.145D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=4.68D-04 DE=-3.25D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.279217233242775 Delta-E= -0.000000248565 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.279217233242775 IErMin=12 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-05-0.112D-03-0.696D-03 0.740D-02-0.448D-02 0.624D-03 Coeff-Com: 0.406D-01-0.145D+00-0.147D+00-0.179D+00 0.990D+00 0.437D+00 Coeff: -0.688D-05-0.112D-03-0.696D-03 0.740D-02-0.448D-02 0.624D-03 Coeff: 0.406D-01-0.145D+00-0.147D+00-0.179D+00 0.990D+00 0.437D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=4.12D-05 DE=-2.49D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.279217203928397 Delta-E= -0.000000029314 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.279217203928397 IErMin=13 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 6.70D-10 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03 0.128D-02-0.273D-02 0.715D-02-0.159D-01 0.135D-01 Coeff-Com: -0.120D-01 0.263D-01 0.742D-02-0.596D-02-0.402D+00 0.156D-01 Coeff-Com: 0.137D+01 Coeff: -0.377D-03 0.128D-02-0.273D-02 0.715D-02-0.159D-01 0.135D-01 Coeff: -0.120D-01 0.263D-01 0.742D-02-0.596D-02-0.402D+00 0.156D-01 Coeff: 0.137D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.78D-04 DE=-2.93D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.279217177015426 Delta-E= -0.000000026913 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.279217177015426 IErMin=14 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 6.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03 0.119D-02-0.244D-02 0.504D-02-0.110D-01 0.156D-01 Coeff-Com: -0.137D-01 0.141D-01 0.474D-02-0.620D-02-0.194D+00-0.144D+00 Coeff-Com: 0.798D+00 0.533D+00 Coeff: -0.354D-03 0.119D-02-0.244D-02 0.504D-02-0.110D-01 0.156D-01 Coeff: -0.137D-01 0.141D-01 0.474D-02-0.620D-02-0.194D+00-0.144D+00 Coeff: 0.798D+00 0.533D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=1.10D-05 DE=-2.69D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.279217174357768 Delta-E= -0.000000002658 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.279217174357768 IErMin=15 ErrMin= 8.15D-07 ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 5.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04-0.190D-03 0.148D-03 0.550D-03 0.851D-03 0.281D-02 Coeff-Com: 0.690D-02-0.914D-02-0.479D-02-0.565D-02 0.999D-01 0.619D-01 Coeff-Com: -0.600D+00-0.156D+00 0.160D+01 Coeff: 0.624D-04-0.190D-03 0.148D-03 0.550D-03 0.851D-03 0.281D-02 Coeff: 0.690D-02-0.914D-02-0.479D-02-0.565D-02 0.999D-01 0.619D-01 Coeff: -0.600D+00-0.156D+00 0.160D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=3.13D-05 DE=-2.66D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.279217173219877 Delta-E= -0.000000001138 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.279217173219877 IErMin=16 ErrMin= 2.79D-07 ErrMax= 2.79D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.848D-04 0.997D-05 0.563D-03 0.281D-03 0.170D-02 Coeff-Com: 0.222D-02-0.271D-02-0.366D-02-0.399D-02 0.682D-01 0.396D-01 Coeff-Com: -0.369D+00-0.132D+00 0.890D+00 0.509D+00 Coeff: 0.296D-04-0.848D-04 0.997D-05 0.563D-03 0.281D-03 0.170D-02 Coeff: 0.222D-02-0.271D-02-0.366D-02-0.399D-02 0.682D-01 0.396D-01 Coeff: -0.369D+00-0.132D+00 0.890D+00 0.509D+00 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.93D-06 DE=-1.14D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.279217173139841 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.279217173139841 IErMin=17 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.545D-04-0.109D-03 0.500D-03-0.195D-02 0.117D-02 Coeff-Com: -0.169D-02 0.138D-02 0.272D-02 0.124D-02-0.324D-01-0.205D-01 Coeff-Com: 0.193D+00 0.725D-01-0.648D+00-0.148D+00 0.158D+01 Coeff: -0.181D-04 0.545D-04-0.109D-03 0.500D-03-0.195D-02 0.117D-02 Coeff: -0.169D-02 0.138D-02 0.272D-02 0.124D-02-0.324D-01-0.205D-01 Coeff: 0.193D+00 0.725D-01-0.648D+00-0.148D+00 0.158D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=4.08D-06 DE=-8.00D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.279217173095731 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.279217173095731 IErMin=18 ErrMin= 7.12D-08 ErrMax= 7.12D-08 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.462D-04-0.108D-03 0.175D-03 0.476D-04 0.270D-03 Coeff-Com: -0.977D-03 0.587D-03-0.409D-03-0.294D-03 0.505D-02 0.308D-02 Coeff-Com: -0.306D-01-0.140D-01 0.130D+00 0.295D-01-0.594D+00 0.147D+01 Coeff: -0.125D-04 0.462D-04-0.108D-03 0.175D-03 0.476D-04 0.270D-03 Coeff: -0.977D-03 0.587D-03-0.409D-03-0.294D-03 0.505D-02 0.308D-02 Coeff: -0.306D-01-0.140D-01 0.130D+00 0.295D-01-0.594D+00 0.147D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=1.42D-06 DE=-4.41D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.279217173090842 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.279217173090842 IErMin=19 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 5.39D-14 BMatP= 4.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-05-0.104D-04 0.161D-04 0.829D-06-0.619D-06-0.441D-04 Coeff-Com: 0.293D-03-0.272D-03-0.140D-03 0.182D-03 0.719D-03 0.842D-03 Coeff-Com: -0.581D-02-0.208D-02 0.186D-01 0.431D-02-0.524D-02-0.435D+00 Coeff-Com: 0.142D+01 Coeff: 0.307D-05-0.104D-04 0.161D-04 0.829D-06-0.619D-06-0.441D-04 Coeff: 0.293D-03-0.272D-03-0.140D-03 0.182D-03 0.719D-03 0.842D-03 Coeff: -0.581D-02-0.208D-02 0.186D-01 0.431D-02-0.524D-02-0.435D+00 Coeff: 0.142D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=5.31D-07 DE=-4.89D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.279217173091297 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.59D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.279217173090842 IErMin=20 ErrMin= 4.59D-09 ErrMax= 4.59D-09 EMaxC= 1.00D-01 BMatC= 4.17D-15 BMatP= 5.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.33D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.38D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.38D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.39D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.421D-04-0.736D-04 0.269D-04-0.281D-04 0.312D-05 0.281D-04 Coeff-Com: -0.706D-04 0.270D-03 0.128D-03-0.167D-02-0.718D-03 0.219D-02 Coeff-Com: 0.876D-01-0.475D+00 0.139D+01 Coeff: 0.421D-04-0.736D-04 0.269D-04-0.281D-04 0.312D-05 0.281D-04 Coeff: -0.706D-04 0.270D-03 0.128D-03-0.167D-02-0.718D-03 0.219D-02 Coeff: 0.876D-01-0.475D+00 0.139D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=1.01D-07 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.58D-09 MaxDP=1.01D-07 DE= 4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.279217173091 A.U. after 21 cycles Convg = 0.5582D-08 -V/T = 1.0020 KE=-1.429934835116D+02 PE=-1.079026222205D+03 EE= 5.819769229249D+02 Leave Link 502 at Thu May 7 16:04:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:04:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:04:53 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3427907793 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:04:54 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 3.215D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:04:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:04:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.769072871299 Leave Link 401 at Thu May 7 16:04:57 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:05:00 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000322 CU -0.000753 UV -0.000520 TOTAL -230.489040 ITN= 1 MaxIt= 64 E= -230.4874444646 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4891476812 DE=-1.70D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4893616869 DE=-2.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4893417263 DE= 2.00D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4893116653 DE= 3.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4892903404 DE= 2.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4892771026 DE= 1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4892689915 DE= 8.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4892641607 DE= 4.83D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4892612732 DE= 2.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4892595654 DE= 1.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4892585522 DE= 1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4892579537 DE= 5.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4892575998 DE= 3.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4892573910 DE= 2.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4892572680 DE= 1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4892571958 DE= 7.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4892571536 DE= 4.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4892571290 DE= 2.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4892571149 DE= 1.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4892571069 DE= 8.01D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.4991496051 ( 2) 0.8283396 ( 5)-0.2677319 ( 8) 0.2441185 ( 24)-0.1719571 ( 51) 0.1438207 ( 79)-0.1394088 ( 35) 0.1250280 ( 90)-0.1090527 ( 61)-0.1047342 ( 28) 0.1029202 ( 107)-0.0785630 ( 38) 0.0736792 ( 63) 0.0713256 ( 42) 0.0639476 ( 36)-0.0636241 ( 16)-0.0631736 ( 46) 0.0610959 ( 59)-0.0596633 ( 4)-0.0444693 ( 37)-0.0440745 ( 112) 0.0435915 ( 150)-0.0384876 ( 47)-0.0368077 ( 126) 0.0334010 ( 120)-0.0332381 ( 43)-0.0323660 ( 53) 0.0313493 ( 125)-0.0312344 ( 62)-0.0300580 ( 128) 0.0289143 ( 134)-0.0286205 ( 105)-0.0284651 ( 58)-0.0282508 ( 174) 0.0272107 ( 48)-0.0256626 ( 170) 0.0247588 ( 52) 0.0225253 ( 132)-0.0216236 ( 129)-0.0209417 ( 64) 0.0205290 ( 153) 0.0193639 ( 33) 0.0190749 ( 172) 0.0185332 ( 137) 0.0174392 ( 136)-0.0172245 ( 165) 0.0171619 ( 76) 0.0166095 ( 145)-0.0165545 ( 118)-0.0148136 ( 93) 0.0148037 ( ( 2) EIGENVALUE -230.4892571025 ( 3) 0.7703337 ( 26) 0.2685005 ( 7) 0.2554684 ( 14)-0.2382299 ( 29)-0.2330993 ( 12)-0.2067676 ( 55) 0.1554806 ( 110)-0.0914943 ( 13) 0.0855143 ( 44)-0.0842400 ( 60) 0.0774197 ( 57)-0.0750711 ( 66) 0.0749121 ( 21)-0.0649654 ( 34) 0.0625960 ( 75)-0.0538398 ( 119) 0.0537216 ( 40)-0.0495963 ( 124)-0.0494440 ( 88) 0.0470547 ( 157) 0.0423105 ( 146) 0.0414683 ( 130)-0.0413426 ( 50) 0.0406927 ( 22)-0.0374078 ( 10) 0.0362758 ( 103) 0.0350278 ( 74) 0.0321914 ( 108)-0.0316947 ( 72) 0.0316349 ( 158) 0.0315910 ( 30) 0.0295799 ( 85)-0.0295033 ( 97)-0.0285485 ( 92) 0.0284862 ( 143)-0.0266639 ( 100)-0.0261692 ( 122)-0.0257941 ( 141)-0.0251316 ( 27) 0.0240301 ( 67)-0.0237177 ( 56) 0.0236810 ( 17)-0.0231528 ( 149)-0.0208499 ( 98)-0.0203402 ( 83) 0.0202444 ( 117) 0.0193848 ( 19) 0.0180450 ( 45)-0.0173259 ( 68) 0.0164154 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.169723D+01 2 0.216328D-02 0.189892D+01 3 0.396732D+00 0.597898D-01 0.306645D+00 4 0.124214D-01 0.955257D-04 -0.291114D-01 0.163702D+01 5 -0.220366D-01 0.138045D-02 -0.454675D-02 0.454506D+00 0.355547D+00 6 -0.671738D-01 -0.275944D-02 0.322902D-01 -0.278848D-02 -0.131139D-02 6 6 0.104639D+00 Density Matrix for State 1 1 2 3 4 5 1 0.178736D+01 2 -0.216333D-02 0.188468D+01 3 -0.396733D+00 -0.597897D-01 0.102807D+01 4 -0.124216D-01 -0.953872D-04 0.291112D-01 0.944847D+00 5 0.220370D-01 -0.138034D-02 0.454646D-02 -0.454506D+00 0.232463D+00 6 0.671738D-01 0.275941D-02 -0.322902D-01 0.278858D-02 0.131141D-02 6 6 0.122585D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.174229D+01 2 -0.243595D-07 0.189180D+01 3 -0.299309D-06 0.697730D-07 0.667357D+00 4 -0.971921D-07 0.692657D-07 -0.912631D-07 0.129093D+01 5 0.189431D-06 0.545638D-07 -0.145394D-06 -0.396556D-07 0.294005D+00 6 0.115857D-08 -0.139901D-07 -0.139475D-07 0.515871D-07 0.123345D-07 6 6 0.113612D+00 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Thu May 7 16:08:19 2009, MaxMem= 157286400 cpu: 199.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:08:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:08:20 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0098925 Derivative Coupling 0.0000777516 0.0005717874 -0.0007557550 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001398129 0.0021903712 -0.0029538114 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0059666374 0.0275486034 -0.0378138098 -0.0404461923 -0.0333127209 0.0027962255 0.0352107734 0.0023719203 0.0399019075 0.0157335576 0.0084633408 0.0314471472 0.0028710431 0.0015310269 -0.0019947420 -0.0181668609 -0.0318340484 -0.0014634774 -0.0036299871 0.0015873778 -0.0011392208 0.0020234350 0.0203629836 -0.0271607004 -0.0051007748 0.0013508179 0.0000337385 0.0053208042 -0.0008314601 -0.0008975018 Unscaled Gradient Difference -0.0002710936 0.0003311606 0.0004118851 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0033168286 0.0009032467 0.0007381683 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0931774868 -0.0395853175 -0.0170663771 -0.0165114324 0.0884719064 -0.0520176557 -0.0331365901 -0.0253121725 0.0889559739 -0.0071643975 -0.0198031338 -0.0131467328 -0.0142861787 0.0183978050 -0.0077554149 -0.0034171586 -0.0125392049 -0.0145061628 -0.0159412240 -0.0013414625 0.0188844639 -0.0116686242 -0.0004732312 0.0013304104 0.0067944518 -0.0045799354 -0.0031021011 0.0057415890 -0.0044696609 -0.0027264572 Gradient of iOther State 0.0000524320 -0.0005736292 -0.0009903879 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0059760620 0.0190190186 0.0112077781 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0680681565 -0.0355491161 -0.0168239197 0.0061265163 0.0464348844 0.0826903803 0.0107494505 0.0968582483 0.0277584584 -0.0261679977 -0.0666902419 0.0229688978 0.0016222051 -0.0057804705 0.0015901050 -0.0180239670 0.0007340168 -0.0725181981 0.0012276856 -0.0005653216 -0.0076398883 -0.0395826848 -0.0529100623 -0.0478972492 0.0015316507 0.0013434945 -0.0012420933 0.0003726148 -0.0023208210 0.0008961170 Gradient of iVec State. -0.0002186615 -0.0002424687 -0.0005785028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0092928906 0.0199222653 0.0119459464 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1612456433 -0.0751344336 -0.0338902969 -0.0103849161 0.1349067908 0.0306727245 -0.0223871396 0.0715460759 0.1167144323 -0.0333323951 -0.0864933757 0.0098221650 -0.0126639736 0.0126173345 -0.0061653098 -0.0214411256 -0.0118051880 -0.0870243610 -0.0147135384 -0.0019067841 0.0112445756 -0.0512513090 -0.0533832935 -0.0465668388 0.0083261025 -0.0032364409 -0.0043441944 0.0061142038 -0.0067904819 -0.0018303402 The angle between DerCp and UGrDif has cos=-0.012 and it is: 1.583 rad or : 90.69 degrees. The length**2 of DerCp is:0.0117 and GrDif is:0.0335 But the length of DerCp is:0.1083 and GrDif is:0.1830 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1083) and UGrDif(L=0.1830) is 90.69 degs Angle of Force (L=0.3119) and UGrDif(L=0.1830) is 40.53 degs Angle of Force (L=0.3119) and DerCp (L=0.1083) is 89.53 degs Projected Gradient of iVec State. 0.0001287202 -0.0007002143 -0.0010743621 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0050020362 0.0186421628 0.0111373830 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0402099541 -0.0252205621 -0.0098823269 0.0130358085 0.0219356847 0.0979357510 0.0187869028 0.1042261109 -0.0005507075 -0.0248369433 -0.0612568790 0.0252823847 0.0057038800 -0.0112987209 0.0039838489 -0.0161034171 0.0060371116 -0.0681543731 0.0061244677 -0.0002480536 -0.0131683459 -0.0362327611 -0.0537899282 -0.0469304652 -0.0002225031 0.0026304626 -0.0003262656 -0.0015920724 -0.0009571746 0.0017474786 Projected Ivec Gradient: RMS= 0.01850 MAX= 0.10423 Leave Link 1003 at Thu May 7 16:09:24 2009, MaxMem= 157286400 cpu: 63.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.161245643 RMS 0.028476107 Leave Link 716 at Thu May 7 16:09:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:09:25 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.287136402 ECS= 1.785570371 EG= 0.245009379 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.317716151 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6021379860 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 Leave Link 301 at Thu May 7 16:09:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:09:28 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:09:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:09:28 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.353135889711382 DIIS: error= 3.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.353135889711382 IErMin= 1 ErrMin= 3.15D-03 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 5.54D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.67D-03 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.350917696306198 Delta-E= -0.002218193405 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.350917696306198 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 5.54D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.539D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.532D+00 0.153D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=6.71D-03 DE=-2.22D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.350331049918182 Delta-E= -0.000586646388 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.350331049918182 IErMin= 3 ErrMin= 3.73D-04 ErrMax= 3.73D-04 EMaxC= 1.00D-01 BMatC= 5.91D-06 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: 0.241D+00-0.844D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.240D+00-0.841D+00 0.160D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.31D-04 MaxDP=1.79D-03 DE=-5.87D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.350280281656211 Delta-E= -0.000050768262 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.350280281656211 IErMin= 4 ErrMin= 7.04D-05 ErrMax= 7.04D-05 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 5.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.568D-01-0.282D+00 0.124D+01 Coeff: -0.107D-01 0.568D-01-0.282D+00 0.124D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=4.94D-04 DE=-5.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.350276369260499 Delta-E= -0.000003912396 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.350276369260499 IErMin= 5 ErrMin= 4.45D-05 ErrMax= 4.45D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.358D-01 0.190D-01-0.751D+00 0.171D+01 Coeff: -0.120D-01 0.358D-01 0.190D-01-0.751D+00 0.171D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.50D-05 MaxDP=5.35D-04 DE=-3.91D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.350274412009583 Delta-E= -0.000001957251 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.350274412009583 IErMin= 6 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.663D-01 0.918D-01 0.275D+00-0.126D+01 0.194D+01 Coeff: 0.193D-01-0.663D-01 0.918D-01 0.275D+00-0.126D+01 0.194D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.83D-05 MaxDP=5.10D-04 DE=-1.96D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.350273124068082 Delta-E= -0.000001287942 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.350273124068082 IErMin= 7 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.366D-01-0.713D-01 0.493D-01 0.402D+00-0.183D+01 Coeff-Com: 0.242D+01 Coeff: -0.103D-01 0.366D-01-0.713D-01 0.493D-01 0.402D+00-0.183D+01 Coeff: 0.242D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=6.42D-04 DE=-1.29D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.350271932035881 Delta-E= -0.000001192032 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.350271932035881 IErMin= 8 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.654D-02 0.936D-03-0.100D+00 0.116D+00 0.742D+00 Coeff-Com: -0.217D+01 0.240D+01 Coeff: -0.227D-02 0.654D-02 0.936D-03-0.100D+00 0.116D+00 0.742D+00 Coeff: -0.217D+01 0.240D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=6.01D-04 DE=-1.19D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.350271181524718 Delta-E= -0.000000750511 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.350271181524718 IErMin= 9 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.970D-02 0.430D-02 0.100D+00-0.251D+00 0.128D+00 Coeff-Com: 0.488D+00-0.174D+01 0.228D+01 Coeff: 0.312D-02-0.970D-02 0.430D-02 0.100D+00-0.251D+00 0.128D+00 Coeff: 0.488D+00-0.174D+01 0.228D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.94D-05 MaxDP=5.38D-04 DE=-7.51D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.350270840873748 Delta-E= -0.000000340651 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.350270840873748 IErMin=10 ErrMin= 3.60D-06 ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 5.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.464D-03-0.292D-02 0.465D-01-0.115D+00 0.878D-01 Coeff-Com: 0.111D+00-0.119D+00-0.410D+00 0.140D+01 Coeff: 0.153D-03-0.464D-03-0.292D-02 0.465D-01-0.115D+00 0.878D-01 Coeff: 0.111D+00-0.119D+00-0.410D+00 0.140D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=1.56D-04 DE=-3.41D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.350270801962893 Delta-E= -0.000000038911 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.350270801962893 IErMin=11 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.301D-03 0.468D-03-0.170D-02-0.109D-02 0.163D-01 Coeff-Com: -0.461D-01 0.187D-01 0.610D-01-0.528D+00 0.148D+01 Coeff: 0.106D-03-0.301D-03 0.468D-03-0.170D-02-0.109D-02 0.163D-01 Coeff: -0.461D-01 0.187D-01 0.610D-01-0.528D+00 0.148D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=7.53D-05 DE=-3.89D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.350270795156206 Delta-E= -0.000000006807 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.350270795156206 IErMin=12 ErrMin= 8.67D-07 ErrMax= 8.67D-07 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-04 0.286D-03-0.142D-02 0.965D-02-0.190D-01 0.886D-02 Coeff-Com: 0.249D-01-0.201D-01-0.265D-01 0.171D+00-0.694D+00 0.155D+01 Coeff: -0.823D-04 0.286D-03-0.142D-02 0.965D-02-0.190D-01 0.886D-02 Coeff: 0.249D-01-0.201D-01-0.265D-01 0.171D+00-0.694D+00 0.155D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=1.76D-05 DE=-6.81D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.350270794485297 Delta-E= -0.000000000671 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.350270794485297 IErMin=13 ErrMin= 4.04D-07 ErrMax= 4.04D-07 EMaxC= 1.00D-01 BMatC= 6.16D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-04-0.148D-03 0.372D-03-0.823D-03-0.443D-03 0.801D-02 Coeff-Com: -0.203D-01 0.238D-01-0.916D-02-0.380D-01 0.204D+00-0.802D+00 Coeff-Com: 0.164D+01 Coeff: 0.449D-04-0.148D-03 0.372D-03-0.823D-03-0.443D-03 0.801D-02 Coeff: -0.203D-01 0.238D-01-0.916D-02-0.380D-01 0.204D+00-0.802D+00 Coeff: 0.164D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=6.42D-06 DE=-6.71D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.350270794398497 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.350270794398497 IErMin=14 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 6.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.111D-03-0.309D-03 0.106D-02-0.112D-02-0.228D-02 Coeff-Com: 0.815D-02-0.113D-01 0.601D-02 0.147D-01-0.847D-01 0.345D+00 Coeff-Com: -0.964D+00 0.169D+01 Coeff: -0.330D-04 0.111D-03-0.309D-03 0.106D-02-0.112D-02-0.228D-02 Coeff: 0.815D-02-0.113D-01 0.601D-02 0.147D-01-0.847D-01 0.345D+00 Coeff: -0.964D+00 0.169D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=2.23D-06 DE=-8.68D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.350270794389687 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.350270794389687 IErMin=15 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 4.02D-14 BMatP= 6.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.373D-04 0.975D-04-0.319D-03 0.292D-03 0.943D-03 Coeff-Com: -0.314D-02 0.452D-02-0.247D-02-0.564D-02 0.338D-01-0.139D+00 Coeff-Com: 0.418D+00-0.917D+00 0.161D+01 Coeff: 0.115D-04-0.373D-04 0.975D-04-0.319D-03 0.292D-03 0.943D-03 Coeff: -0.314D-02 0.452D-02-0.247D-02-0.564D-02 0.338D-01-0.139D+00 Coeff: 0.418D+00-0.917D+00 0.161D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=3.40D-07 DE=-8.81D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.350270794389218 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.87D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.350270794389218 IErMin=16 ErrMin= 4.87D-09 ErrMax= 4.87D-09 EMaxC= 1.00D-01 BMatC= 2.27D-15 BMatP= 4.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.71D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.318D-06-0.152D-04 0.149D-03-0.277D-03-0.749D-04 0.901D-03 Coeff-Com: -0.159D-02 0.988D-03 0.163D-02-0.110D-01 0.465D-01-0.142D+00 Coeff-Com: 0.331D+00-0.757D+00 0.153D+01 Coeff: -0.318D-06-0.152D-04 0.149D-03-0.277D-03-0.749D-04 0.901D-03 Coeff: -0.159D-02 0.988D-03 0.163D-02-0.110D-01 0.465D-01-0.142D+00 Coeff: 0.331D+00-0.757D+00 0.153D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=6.59D-08 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.350270794389189 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.13D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.350270794389189 IErMin=16 ErrMin= 1.13D-09 ErrMax= 1.13D-09 EMaxC= 1.00D-01 BMatC= 1.38D-16 BMatP= 2.27D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.36D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.347D-05-0.332D-04 0.600D-04 0.234D-04-0.194D-03 0.369D-03 Coeff-Com: -0.254D-03-0.264D-03 0.219D-02-0.974D-02 0.307D-01-0.740D-01 Coeff-Com: 0.194D+00-0.574D+00 0.143D+01 Coeff: 0.347D-05-0.332D-04 0.600D-04 0.234D-04-0.194D-03 0.369D-03 Coeff: -0.254D-03-0.264D-03 0.219D-02-0.974D-02 0.307D-01-0.740D-01 Coeff: 0.194D+00-0.574D+00 0.143D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=2.05D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=3.39D-09 MaxDP=2.05D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.350270794389 A.U. after 18 cycles Convg = 0.3389D-08 -V/T = 1.0072 KE=-4.897474587005D+01 PE=-1.619884566729D+02 EE= 9.571133535130D+01 Leave Link 502 at Thu May 7 16:09:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:09:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.350270794389 ONIOM: gridpoint 2 method: high system: model energy: -230.489257102457 ONIOM: gridpoint 3 method: low system: real energy: 0.279217173091 ONIOM: extrapolated energy = -230.560310723755 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1088) and UGrDif(L=0.1825) is 90.73 degs Angle of Force (L=0.3086) and UGrDif(L=0.1825) is 40.71 degs Angle of Force (L=0.3086) and DerCp (L=0.1088) is 89.53 degs Conical Intersection: SCoef= 0.10842703 EDif= -0.00989250 (' Scaled Projected Gradient of iVec State. ') 0.0000691756 -0.0004779539 -0.0007408637 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0039140932 0.0135733015 0.0081291979 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0500868243 -0.0248985330 -0.0088336283 0.0110536882 0.0327636502 0.0915832979 0.0147125064 0.1011341222 0.0102756418 -0.0257245942 -0.0636813945 0.0236514014 0.0039574923 -0.0090540504 0.0030387488 -0.0165055080 0.0045327658 -0.0699240215 0.0041814285 -0.0004131309 -0.0108620515 -0.0376325181 -0.0540468911 -0.0470281218 0.0006111695 0.0020702399 -0.0007049872 -0.0008955712 -0.0015021258 0.0014153864 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:09:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069176 0.000477954 0.000740864 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.003914093 -0.013573301 -0.008129198 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.050086824 0.024898533 0.008833628 32 6 -0.011053688 -0.032763650 -0.091583298 33 6 -0.014712506 -0.101134122 -0.010275642 34 6 0.025724594 0.063681394 -0.023651401 35 1 -0.003957492 0.009054050 -0.003038749 36 6 0.016505508 -0.004532766 0.069924021 37 1 -0.004181428 0.000413131 0.010862052 38 6 0.037632518 0.054046891 0.047028122 39 1 -0.000611170 -0.002070240 0.000704987 40 1 0.000895571 0.001502126 -0.001415386 ------------------------------------------------------------------- Cartesian Forces: Max 0.101134122 RMS 0.018454185 Leave Link 716 at Thu May 7 16:09:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082287119 RMS 0.011853540 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00524 0.00526 0.00541 0.00567 0.00709 Eigenvalues --- 0.00889 0.01084 0.01175 0.01453 0.01623 Eigenvalues --- 0.01744 0.01784 0.02006 0.02157 0.02197 Eigenvalues --- 0.02841 0.03115 0.03478 0.03660 0.03696 Eigenvalues --- 0.03721 0.03906 0.04152 0.04547 0.04799 Eigenvalues --- 0.04875 0.04906 0.04976 0.04980 0.04984 Eigenvalues --- 0.05037 0.05356 0.05752 0.06226 0.06539 Eigenvalues --- 0.06900 0.07163 0.07643 0.08248 0.08286 Eigenvalues --- 0.08345 0.08403 0.08404 0.08414 0.08494 Eigenvalues --- 0.08567 0.09054 0.09522 0.10185 0.10443 Eigenvalues --- 0.11887 0.12149 0.12191 0.12230 0.12263 Eigenvalues --- 0.12287 0.12591 0.13756 0.13854 0.14717 Eigenvalues --- 0.15008 0.15792 0.15948 0.16006 0.17396 Eigenvalues --- 0.20515 0.21831 0.21900 0.21920 0.21930 Eigenvalues --- 0.22736 0.23977 0.26886 0.29528 0.29911 Eigenvalues --- 0.30065 0.30337 0.30431 0.30564 0.30638 Eigenvalues --- 0.30665 0.30765 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31275 0.31311 Eigenvalues --- 0.31313 0.31323 0.31324 0.31343 0.31345 Eigenvalues --- 0.31374 0.31375 0.31383 0.31385 0.31400 Eigenvalues --- 0.31401 0.31416 0.31417 0.34804 0.36477 Eigenvalues --- 0.36484 0.36491 0.36504 0.38753 0.41328 Eigenvalues --- 0.42680 0.45104 0.57494 8.311611000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 83.82 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.02433904 RMS(Int)= 0.00060116 Iteration 2 RMS(Cart)= 0.00061854 RMS(Int)= 0.00028430 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00028430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87431 0.00042 0.00000 -0.00248 -0.00246 2.87185 R4 2.80317 0.00223 0.00000 0.00472 0.00474 2.80791 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86768 -0.00150 0.00000 -0.00195 -0.00194 2.86574 R8 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86001 -0.00265 0.00000 -0.00217 -0.00219 2.85783 R11 2.12533 0.00000 0.00000 0.00000 0.00000 2.12534 R12 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 R13 2.86537 -0.00161 0.00000 -0.00072 -0.00071 2.86466 R14 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R15 2.11999 0.00000 0.00000 -0.00001 -0.00001 2.11998 R16 2.86654 -0.00300 0.00000 -0.00150 -0.00153 2.86501 R17 2.11923 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12007 0.00000 0.00000 0.00001 0.00001 2.12007 R19 2.86417 -0.00134 0.00000 -0.00077 -0.00079 2.86339 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.85976 -0.00248 0.00000 -0.00180 -0.00183 2.85792 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86768 -0.00111 0.00000 -0.00109 -0.00111 2.86656 R26 2.12061 0.00000 0.00000 0.00001 0.00001 2.12062 R27 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 R28 2.87331 0.00098 0.00000 0.00039 0.00037 2.87368 R29 2.12540 0.00000 0.00000 0.00001 0.00001 2.12541 R30 2.12398 0.00000 0.00000 -0.00001 -0.00001 2.12397 R31 2.89524 -0.00957 0.00000 0.02412 0.02415 2.91939 R32 2.89852 -0.05496 0.00000 -0.04126 -0.04102 2.85751 R33 2.91872 -0.05964 0.00000 -0.03640 -0.03611 2.88261 R34 3.18098 -0.08064 0.00000 0.01119 0.01128 3.19226 R35 2.03045 -0.00125 0.00000 -0.00036 -0.00036 2.03010 R36 3.18848 -0.08229 0.00000 0.03398 0.03400 3.22249 R37 2.03014 -0.00133 0.00000 -0.00110 -0.00110 2.02904 R38 2.78178 -0.07018 0.00000 -0.03429 -0.03460 2.74718 R39 2.02092 0.00220 0.00000 0.00015 0.00015 2.02107 R40 2.76344 -0.06688 0.00000 -0.02808 -0.02842 2.73502 R41 2.02271 0.00164 0.00000 -0.00032 -0.00032 2.02239 A1 1.87234 0.00072 0.00000 0.00189 0.00190 1.87424 A2 1.88948 -0.00192 0.00000 -0.00241 -0.00244 1.88703 A3 1.91893 -0.00093 0.00000 -0.00040 -0.00040 1.91853 A4 1.89709 -0.00128 0.00000 0.00308 0.00308 1.90017 A5 1.91144 -0.00244 0.00000 0.00109 0.00104 1.91249 A6 1.97176 0.00563 0.00000 -0.00299 -0.00294 1.96882 A7 1.90432 -0.00020 0.00000 -0.00081 -0.00085 1.90347 A8 1.88287 0.00050 0.00000 0.00422 0.00423 1.88710 A9 1.97924 -0.00051 0.00000 -0.00743 -0.00740 1.97184 A10 1.87183 -0.00007 0.00000 0.00123 0.00123 1.87305 A11 1.91917 0.00089 0.00000 0.00107 0.00107 1.92024 A12 1.90309 -0.00061 0.00000 0.00224 0.00221 1.90530 A13 1.91238 -0.00006 0.00000 -0.00079 -0.00080 1.91158 A14 1.90261 0.00072 0.00000 0.00017 0.00014 1.90275 A15 1.96656 -0.00110 0.00000 0.00114 0.00120 1.96776 A16 1.86974 -0.00017 0.00000 0.00012 0.00013 1.86987 A17 1.91103 0.00002 0.00000 -0.00210 -0.00213 1.90890 A18 1.89895 0.00064 0.00000 0.00144 0.00144 1.90039 A19 1.90480 -0.00072 0.00000 0.00122 0.00120 1.90599 A20 1.90436 0.00096 0.00000 -0.00109 -0.00107 1.90329 A21 1.96572 -0.00039 0.00000 0.00024 0.00023 1.96595 A22 1.86469 -0.00006 0.00000 -0.00040 -0.00040 1.86429 A23 1.91904 -0.00026 0.00000 0.00120 0.00121 1.92026 A24 1.90245 0.00050 0.00000 -0.00123 -0.00124 1.90121 A25 1.90238 0.00234 0.00000 -0.00090 -0.00089 1.90149 A26 1.92968 0.00150 0.00000 0.00073 0.00075 1.93043 A27 1.95190 -0.00645 0.00000 0.00142 0.00136 1.95326 A28 1.86190 -0.00101 0.00000 -0.00139 -0.00140 1.86050 A29 1.90149 0.00274 0.00000 -0.00122 -0.00119 1.90031 A30 1.91405 0.00118 0.00000 0.00118 0.00118 1.91523 A31 1.90587 0.00267 0.00000 -0.00043 -0.00038 1.90549 A32 1.91215 0.00138 0.00000 0.00098 0.00099 1.91314 A33 1.94774 -0.00668 0.00000 0.00035 0.00025 1.94798 A34 1.86160 -0.00105 0.00000 -0.00145 -0.00147 1.86013 A35 1.90594 0.00243 0.00000 -0.00011 -0.00008 1.90586 A36 1.92841 0.00154 0.00000 0.00056 0.00060 1.92901 A37 1.91316 -0.00027 0.00000 0.00110 0.00108 1.91424 A38 1.90806 0.00035 0.00000 -0.00054 -0.00054 1.90752 A39 1.96478 -0.00013 0.00000 -0.00123 -0.00121 1.96357 A40 1.86607 -0.00002 0.00000 0.00012 0.00012 1.86620 A41 1.90018 -0.00065 0.00000 0.00114 0.00111 1.90130 A42 1.90896 0.00073 0.00000 -0.00051 -0.00050 1.90846 A43 1.90645 0.00028 0.00000 0.00048 0.00051 1.90696 A44 1.90686 0.00020 0.00000 -0.00072 -0.00073 1.90613 A45 1.96020 -0.00082 0.00000 0.00051 0.00047 1.96068 A46 1.87008 -0.00012 0.00000 -0.00004 -0.00004 1.87004 A47 1.91065 0.00058 0.00000 0.00003 0.00005 1.91070 A48 1.90740 -0.00009 0.00000 -0.00029 -0.00028 1.90712 A49 1.91542 0.00030 0.00000 -0.00062 -0.00057 1.91485 A50 1.90676 -0.00107 0.00000 0.00037 0.00039 1.90715 A51 1.98691 0.00130 0.00000 0.00058 0.00047 1.98738 A52 1.87298 0.00020 0.00000 0.00004 0.00003 1.87301 A53 1.90260 -0.00048 0.00000 -0.00162 -0.00160 1.90099 A54 1.87550 -0.00032 0.00000 0.00125 0.00130 1.87680 A55 1.89685 -0.00257 0.00000 -0.00351 -0.00347 1.89338 A56 1.90189 -0.00214 0.00000 0.00166 0.00167 1.90356 A57 1.67140 0.00734 0.00000 0.00207 0.00198 1.67338 A58 1.87430 0.00113 0.00000 0.00137 0.00136 1.87566 A59 2.18230 -0.00277 0.00000 -0.00167 -0.00166 2.18063 A60 1.91613 -0.00084 0.00000 0.00035 0.00038 1.91651 A61 1.91837 0.01062 0.00000 0.02589 0.02520 1.94358 A62 1.89450 0.01337 0.00000 0.02192 0.02117 1.91567 A63 1.46249 -0.02622 0.00000 0.01819 0.01762 1.48010 A64 2.03589 0.01445 0.00000 0.02015 0.01985 2.05574 A65 2.16147 -0.01088 0.00000 0.02072 0.01952 2.18099 A66 2.04311 -0.00394 0.00000 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-0.67802 -0.00030 0.00000 -0.00158 -0.00157 -0.67958 D45 1.46340 -0.00189 0.00000 0.00006 0.00005 1.46346 D46 -0.60692 -0.00068 0.00000 -0.00118 -0.00119 -0.60811 D47 1.42605 0.00037 0.00000 -0.00262 -0.00261 1.42344 D48 -2.71572 -0.00123 0.00000 -0.00099 -0.00099 -2.71671 D49 1.42499 0.00033 0.00000 -0.00289 -0.00288 1.42210 D50 -2.82523 0.00138 0.00000 -0.00432 -0.00430 -2.82953 D51 -0.68381 -0.00021 0.00000 -0.00269 -0.00268 -0.68649 D52 -0.54359 0.00100 0.00000 -0.00898 -0.00896 -0.55255 D53 1.49661 0.00102 0.00000 -0.00852 -0.00850 1.48811 D54 -2.66129 0.00211 0.00000 -0.01038 -0.01033 -2.67162 D55 -2.65233 0.00032 0.00000 -0.00860 -0.00859 -2.66093 D56 -0.61213 0.00034 0.00000 -0.00814 -0.00814 -0.62027 D57 1.51315 0.00143 0.00000 -0.01000 -0.00996 1.50319 D58 1.58850 -0.00076 0.00000 -0.00710 -0.00711 1.58140 D59 -2.65448 -0.00074 0.00000 -0.00664 -0.00665 -2.66113 D60 -0.52919 0.00035 0.00000 -0.00850 -0.00847 -0.53767 D61 -1.14743 -0.00077 0.00000 0.00406 0.00405 -1.14338 D62 0.89308 -0.00064 0.00000 0.00388 0.00387 0.89695 D63 3.01250 -0.00115 0.00000 0.00336 0.00332 3.01582 D64 3.01068 0.00012 0.00000 0.00269 0.00269 3.01338 D65 -1.23200 0.00025 0.00000 0.00251 0.00252 -1.22948 D66 0.88742 -0.00026 0.00000 0.00198 0.00196 0.88939 D67 0.97735 0.00010 0.00000 0.00219 0.00220 0.97955 D68 3.01786 0.00023 0.00000 0.00201 0.00202 3.01988 D69 -1.14591 -0.00028 0.00000 0.00148 0.00147 -1.14444 D70 0.47454 0.00047 0.00000 0.00593 0.00596 0.48050 D71 2.52363 0.00026 0.00000 0.00585 0.00589 2.52952 D72 -1.66315 -0.00005 0.00000 0.00809 0.00814 -1.65501 D73 -1.64632 0.00026 0.00000 0.00496 0.00496 -1.64136 D74 0.40277 0.00004 0.00000 0.00488 0.00489 0.40767 D75 2.49918 -0.00027 0.00000 0.00712 0.00714 2.50632 D76 2.59365 0.00013 0.00000 0.00516 0.00515 2.59880 D77 -1.64044 -0.00009 0.00000 0.00508 0.00508 -1.63536 D78 0.45596 -0.00040 0.00000 0.00732 0.00733 0.46330 D79 3.08030 0.00143 0.00000 -0.00953 -0.00954 3.07077 D80 -1.16550 0.00018 0.00000 -0.00894 -0.00893 -1.17443 D81 0.81079 0.00177 0.00000 -0.00727 -0.00725 0.80353 D82 0.93558 0.00049 0.00000 -0.00793 -0.00792 0.92766 D83 2.97296 -0.00076 0.00000 -0.00733 -0.00731 2.96565 D84 -1.33393 0.00083 0.00000 -0.00566 -0.00564 -1.33957 D85 -1.08896 0.00068 0.00000 -0.00781 -0.00782 -1.09678 D86 0.94842 -0.00057 0.00000 -0.00722 -0.00721 0.94121 D87 2.92471 0.00102 0.00000 -0.00555 -0.00554 2.91918 D88 1.95396 0.01099 0.00000 -0.03393 -0.03390 1.92006 D89 -2.75816 -0.00984 0.00000 0.00299 0.00299 -2.75517 D90 -0.09930 0.00950 0.00000 -0.03026 -0.03022 -0.12952 D91 1.47177 -0.01133 0.00000 0.00666 0.00666 1.47843 D92 -2.36480 0.01161 0.00000 -0.03113 -0.03112 -2.39592 D93 -0.79373 -0.00922 0.00000 0.00579 0.00577 -0.78796 D94 -3.11030 0.00791 0.00000 -0.00041 -0.00056 -3.11086 D95 -0.28839 0.00623 0.00000 0.08031 0.08125 -0.20715 D96 1.29644 0.00274 0.00000 -0.03002 -0.03010 1.26634 D97 -2.16484 0.00106 0.00000 0.05070 0.05171 -2.11313 D98 3.07900 -0.00585 0.00000 -0.00288 -0.00266 3.07634 D99 0.28496 -0.00522 0.00000 -0.08643 -0.08727 0.19769 D100 -1.30247 -0.00296 0.00000 0.03021 0.03031 -1.27215 D101 2.18668 -0.00233 0.00000 -0.05335 -0.05430 2.13239 D102 -0.78627 -0.01159 0.00000 0.00431 0.00440 -0.78187 D103 2.33693 -0.00707 0.00000 -0.02698 -0.02678 2.31015 D104 2.65280 -0.00841 0.00000 -0.07749 -0.07663 2.57617 D105 -0.50719 -0.00389 0.00000 -0.10878 -0.10781 -0.61500 D106 0.80247 0.01230 0.00000 0.00186 0.00175 0.80422 D107 -2.36529 0.00773 0.00000 0.01610 0.01611 -2.34918 D108 -2.65776 0.00908 0.00000 0.08550 0.08462 -2.57314 D109 0.45767 0.00452 0.00000 0.09974 0.09898 0.55665 D110 3.07728 0.00268 0.00000 0.01039 0.01036 3.08764 D111 -0.02801 -0.00308 0.00000 0.02750 0.02785 -0.00016 D112 -0.04476 -0.00212 0.00000 0.04392 0.04427 -0.00049 D113 3.13313 -0.00789 0.00000 0.06103 0.06176 -3.08829 D114 -3.08801 -0.00222 0.00000 -0.01434 -0.01418 -3.10219 D115 0.01734 0.00354 0.00000 -0.03142 -0.03163 -0.01429 D116 0.08079 0.00257 0.00000 -0.02875 -0.02893 0.05186 D117 -3.09704 0.00833 0.00000 -0.04584 -0.04638 3.13976 Item Value Threshold Converged? Maximum Force 0.082287 0.000450 NO RMS Force 0.011854 0.000300 NO Maximum Displacement 0.168592 0.001800 NO RMS Displacement 0.024367 0.001200 NO Predicted change in Energy=-3.532612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:09:32 2009, MaxMem= 157286400 cpu: 0.3 (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 2.384431 4.461902 1.278702 2 1 0 1.976717 3.645106 1.934439 3 1 0 1.514982 4.917718 0.729814 4 6 0 3.327236 3.830215 0.267946 5 1 0 3.603432 4.596263 -0.504194 6 1 0 2.773794 3.008431 -0.259691 7 6 0 4.579859 3.258604 0.903495 8 1 0 4.373553 3.005139 1.977240 9 1 0 4.849348 2.301780 0.383976 10 6 0 5.757353 4.204623 0.828700 11 1 0 5.456770 5.203441 1.249316 12 1 0 6.024106 4.372824 -0.247866 13 6 0 6.975983 3.678557 1.560950 14 1 0 7.538970 2.986928 0.880967 15 1 0 6.669016 3.071369 2.452933 16 6 0 7.900826 4.797851 1.997298 17 1 0 8.940891 4.393716 2.109451 18 1 0 7.946810 5.582184 1.196451 19 6 0 7.458351 5.406695 3.312393 20 1 0 6.338105 5.353326 3.396535 21 1 0 7.878593 4.803832 4.159928 22 6 0 7.893398 6.847724 3.458569 23 1 0 9.012901 6.892791 3.510341 24 1 0 7.580959 7.422222 2.546389 25 6 0 7.303208 7.505941 4.691238 26 1 0 7.101441 6.728926 5.475348 27 1 0 8.049456 8.226827 5.119494 28 6 0 6.021719 8.279123 4.422035 29 1 0 5.624855 8.663697 5.401623 30 1 0 6.258944 9.171081 3.780621 31 6 0 5.351793 7.181723 3.565560 32 6 0 4.183981 6.552721 4.291577 33 6 0 4.282738 7.804653 2.673395 34 6 0 3.359610 5.297411 3.518112 35 1 0 3.960668 6.689933 5.333394 36 6 0 3.492395 6.766029 1.575874 37 1 0 4.136561 8.855141 2.506097 38 6 0 3.045277 5.498679 2.113102 39 1 0 3.152115 4.408586 4.075583 40 1 0 3.347926 7.079639 0.562906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124000 0.000000 3 H 1.124717 1.812143 0.000000 4 C 1.519717 2.152991 2.163389 0.000000 5 H 2.163963 3.081855 2.446984 1.122191 0.000000 6 H 2.151938 2.419690 2.491808 1.122509 1.808118 7 C 2.531523 2.826408 3.489455 1.516484 2.173552 8 H 2.562561 2.481172 3.658614 2.167306 3.046683 9 H 3.397423 3.529940 4.252145 2.160185 2.757862 10 C 3.412521 3.978559 4.303022 2.521923 2.563077 11 H 3.160698 3.874090 3.986128 2.717306 2.622656 12 H 3.947858 4.655469 4.645963 2.798856 2.444442 13 C 4.666438 5.013310 5.661169 3.874044 4.059692 14 H 5.376152 5.699268 6.327656 4.338851 4.471810 15 H 4.655112 4.755595 5.739531 4.064174 4.524125 16 C 5.573137 6.035548 6.511520 4.984446 4.976514 17 H 6.609234 7.006481 7.571137 5.934796 5.946481 18 H 5.674668 6.319724 6.482875 5.027124 4.767511 19 C 5.547360 5.920327 6.498650 5.368432 5.484847 20 H 4.572898 4.906878 5.528442 4.601442 4.823616 21 H 6.213227 6.413080 7.230090 6.067150 6.330412 22 C 6.386915 6.898322 7.201057 6.335241 6.259104 23 H 7.404461 7.908148 8.237173 7.226291 7.117084 24 H 6.113463 6.785914 6.809447 6.015645 5.754375 25 C 6.716096 7.132846 7.476319 6.991769 7.010498 26 H 6.708310 6.950596 7.550437 7.054374 7.248396 27 H 7.811456 8.247115 8.539253 8.072613 8.035795 28 C 6.138533 6.635080 6.726234 6.656537 6.609032 29 H 6.719666 7.107498 7.262866 7.415946 7.450426 30 H 6.591496 7.230647 7.064254 7.032684 6.807374 31 C 4.629513 5.153577 5.280937 5.119151 5.128769 32 C 4.085011 4.345381 4.741618 4.933119 5.211927 33 C 4.089342 4.813067 4.446613 4.742924 4.566431 34 C 2.581474 2.674046 3.364733 3.566132 4.090233 35 H 4.887655 4.975935 5.505913 5.851324 6.211965 36 C 2.573888 3.487980 2.835883 3.218223 3.007807 37 H 4.886410 5.668878 5.052836 5.560055 5.242530 38 C 1.485883 2.146968 2.143083 2.503573 2.824204 39 H 2.900814 2.559093 3.759467 3.855293 4.605786 40 H 2.879798 3.944279 2.839268 3.262850 2.714985 6 7 8 9 10 6 H 0.000000 7 C 2.162743 0.000000 8 H 2.750109 1.122379 0.000000 9 H 2.285079 1.121622 1.805432 0.000000 10 C 3.393685 1.512296 2.161668 2.154777 0.000000 11 H 3.780679 2.161239 2.556514 3.088270 1.124680 12 H 3.525087 2.157074 3.089658 2.463434 1.121803 13 C 4.628412 2.519924 2.720189 2.793450 1.515914 14 H 4.899843 2.971641 3.349927 2.819662 2.158627 15 H 4.747109 2.607756 2.345170 2.860776 2.180259 16 C 5.880687 3.820276 3.956750 4.259659 2.512373 17 H 6.750181 4.664913 4.775584 4.908583 3.436713 18 H 5.958578 4.101367 4.474255 4.584260 2.612783 19 C 6.360545 4.324674 4.131112 5.002302 3.241466 20 H 5.618793 3.700613 3.374588 4.539145 2.872380 21 H 6.986807 4.886076 4.503857 5.449257 3.994470 22 C 7.401079 5.512688 5.417481 6.275745 4.297078 23 H 8.260015 6.297207 6.244019 6.941665 5.001603 24 H 7.103835 5.389009 5.488352 6.193275 4.077860 25 C 8.078050 6.309002 6.017133 7.187297 5.311080 26 H 8.090815 6.269239 5.791781 7.112919 5.456191 27 H 9.165146 7.382140 7.117025 8.232376 6.312113 28 C 7.761944 6.297992 6.042217 7.308147 5.439071 29 H 8.494767 7.109164 6.731377 8.139545 6.388468 30 H 8.151604 6.786351 6.695201 7.791756 5.799236 31 C 6.220531 4.803472 4.574229 5.847117 4.064236 32 C 5.938405 4.742048 4.239980 5.812276 4.469964 33 C 5.820967 4.887473 4.850589 5.986994 4.305532 34 C 4.455829 3.532982 2.942257 4.584314 3.765142 35 H 6.800348 5.637502 5.001195 6.674008 5.449506 36 C 4.243257 3.733190 3.883533 4.815752 3.499873 37 H 6.609897 5.838328 5.878638 6.925172 5.202686 38 C 3.450389 2.972545 2.828518 4.057673 3.267970 39 H 4.571451 3.663749 2.804393 4.576811 4.167867 40 H 4.192974 4.029140 4.433261 5.011410 3.760546 11 12 13 14 15 11 H 0.000000 12 H 1.803704 0.000000 13 C 2.174947 2.158678 0.000000 14 H 3.063358 2.343028 1.121464 0.000000 15 H 2.732026 3.066595 1.121846 1.798618 0.000000 16 C 2.587932 2.956938 1.516098 2.157910 2.169262 17 H 3.678939 3.750335 2.161752 2.335296 2.651037 18 H 2.519234 2.691726 2.167755 2.645981 3.084752 19 C 2.881654 3.975096 2.507327 3.431268 2.610645 20 H 2.325891 3.787035 2.565367 3.656500 2.491428 21 H 3.807437 4.801409 2.972479 3.764049 2.716309 22 C 3.677176 4.832912 3.806077 4.655684 4.095274 23 H 4.540066 5.422844 4.275565 4.933745 4.605993 24 H 3.334302 4.419330 3.918177 4.737850 4.446381 25 C 4.534057 5.987259 4.955264 5.915676 5.007758 26 H 4.784496 6.282280 4.964172 5.941575 4.764421 27 H 5.553482 6.911145 5.873869 6.758864 5.966147 28 C 4.454788 6.088280 5.501057 6.545879 5.605092 29 H 5.407706 7.105471 6.436453 7.505056 6.407744 30 H 4.774218 6.269539 5.967319 6.949115 6.255989 31 C 3.047886 4.783737 4.350704 5.439401 4.457357 32 C 3.563131 5.361394 4.848960 5.966832 4.655730 33 C 3.189460 4.831519 5.051313 6.084925 5.305366 34 C 3.091011 4.704996 4.419199 5.455264 4.128200 35 H 4.596485 6.385705 5.691383 6.807393 5.359684 36 C 2.531224 3.932305 4.654900 5.580257 4.950825 37 H 4.081344 5.589124 5.979351 6.975195 6.314125 38 C 2.578486 3.964233 4.366710 5.293422 4.374792 39 H 3.732428 5.190551 4.634467 5.609918 4.097529 40 H 2.904910 3.891804 5.072105 5.866540 5.537876 16 17 18 19 20 16 C 0.000000 17 H 1.121446 0.000000 18 H 1.121895 1.798395 0.000000 19 C 1.515239 2.161278 2.178669 0.000000 20 H 2.169910 3.058093 2.735082 1.124669 0.000000 21 H 2.162752 2.345448 3.064748 1.121767 1.804942 22 C 2.517408 2.989902 2.592609 1.512348 2.157779 23 H 2.813322 2.865842 2.865017 2.159696 3.088274 24 H 2.700211 3.348459 2.311259 2.159664 2.558861 25 C 3.866291 4.362749 4.040866 2.516370 2.690991 26 H 4.057696 4.490662 4.509837 2.560089 2.606995 27 H 4.639835 4.954569 4.732329 3.401200 3.762223 28 C 4.640005 5.382007 4.624267 3.397950 3.116415 29 H 5.631539 6.329868 5.707072 4.281899 3.935437 30 H 5.000115 5.727902 4.733604 3.978494 3.837843 31 C 3.826207 4.772302 3.860740 2.766298 2.084327 32 C 4.707251 5.661375 4.967960 3.604674 2.622956 33 C 4.752738 5.800941 4.532786 4.030266 3.279706 34 C 4.815088 5.826808 5.149136 4.105355 2.981499 35 H 5.498577 6.361529 5.850704 4.238506 3.345168 36 C 4.846193 5.966464 4.624637 4.537852 3.661776 37 H 5.557892 6.568351 5.190897 4.855532 4.231122 38 C 4.907232 5.998268 4.987208 4.574056 3.537095 39 H 5.198178 6.113578 5.714528 4.485795 3.391780 40 H 5.290835 6.394314 4.877856 5.220538 4.466630 21 22 23 24 25 21 H 0.000000 22 C 2.160929 0.000000 23 H 2.464217 1.121605 0.000000 24 H 3.089994 1.122381 1.805535 0.000000 25 C 2.813317 1.516920 2.166453 2.164378 0.000000 26 H 2.457699 2.169955 2.746231 3.047852 1.122182 27 H 3.559053 2.164475 2.301576 2.736375 1.122482 28 C 3.948965 2.545653 3.420566 2.585258 1.520688 29 H 4.638933 3.495641 4.265198 3.676951 2.159147 30 H 4.673328 2.858871 3.584402 2.515862 2.166195 31 C 3.520278 2.565688 3.672906 2.462871 2.276024 32 C 4.089756 3.813227 4.903513 3.916781 3.286021 33 C 4.913744 3.816946 4.889418 3.322747 3.644744 34 C 4.590942 4.791894 5.874095 4.824817 4.669667 35 H 4.503836 4.359614 5.374917 4.627111 3.500115 36 C 5.455849 4.787488 5.851001 4.253099 4.977475 37 H 5.757696 4.364717 5.351450 3.730785 4.077111 38 C 5.294644 5.209077 6.285567 4.945722 5.367109 39 H 4.743726 5.367482 6.390585 5.570916 5.215766 40 H 6.216495 5.394439 6.388601 4.687232 5.733159 26 27 28 29 30 26 H 0.000000 27 H 1.808057 0.000000 28 C 2.162956 2.144971 0.000000 29 H 2.434970 2.479746 1.124718 0.000000 30 H 3.089663 2.426959 1.123956 1.813051 0.000000 31 C 2.629369 3.283951 1.544874 2.375276 2.196979 32 C 3.153401 4.293014 2.524830 2.786493 3.379697 33 C 4.117429 4.511075 2.511359 3.159504 2.645461 34 C 4.458846 5.756783 4.098110 4.473347 4.845654 35 H 3.144221 4.373326 2.757541 2.582618 3.721460 36 C 5.313425 5.954660 4.097263 4.773351 4.277730 37 H 4.704015 4.747144 2.748898 3.261249 2.495744 38 C 5.410238 6.443833 4.682013 5.242703 5.157015 39 H 4.789624 6.297036 4.830705 5.096940 5.693921 40 H 6.192251 6.647024 4.845700 5.577350 4.816829 31 32 33 34 35 31 C 0.000000 32 C 1.512127 0.000000 33 C 1.525412 2.048317 0.000000 34 C 2.742568 1.689271 2.802138 0.000000 35 H 2.302677 1.074281 2.902056 2.365510 0.000000 36 C 2.754817 2.810486 1.705266 2.438598 3.787351 37 H 2.323700 2.913988 1.073723 3.779586 3.565484 38 C 3.203481 2.674584 2.676332 1.453742 3.553492 39 H 3.576171 2.389292 3.844179 1.069503 2.727708 40 H 3.611349 3.857411 2.419438 3.451046 4.825441 36 37 38 39 40 36 C 0.000000 37 H 2.375848 0.000000 38 C 1.447309 3.551223 0.000000 39 H 3.452806 4.817081 2.247453 0.000000 40 H 1.070200 2.747789 2.234758 4.417213 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7064775 0.4437750 0.3095353 Leave Link 202 at Thu May 7 16:09:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:09:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 547.001845998 ECS= 6.076051234 EG= 0.748582330 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 553.826479562 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 641.2663310708 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 Leave Link 301 at Thu May 7 16:09:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:09:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:09:35 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 16:09:36 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.275092158883012 DIIS: error= 2.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.275092158883012 IErMin= 1 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 6.31D-04 BMatP= 6.31D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.95D-04 MaxDP=1.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.272613206260189 Delta-E= -0.002478952623 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.272613206260189 IErMin= 2 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.31D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: -0.534D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.528D+00 0.153D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=6.82D-03 DE=-2.48D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.271974005708103 Delta-E= -0.000639200552 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.271974005708103 IErMin= 3 ErrMin= 3.43D-04 ErrMax= 3.43D-04 EMaxC= 1.00D-01 BMatC= 6.29D-06 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: 0.223D+00-0.787D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.222D+00-0.785D+00 0.156D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.18D-03 DE=-6.39D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.271920535748222 Delta-E= -0.000053469960 Rises=F Damp=F DIIS: error= 7.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.271920535748222 IErMin= 4 ErrMin= 7.81D-05 ErrMax= 7.81D-05 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 6.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-02-0.945D-02-0.183D+00 0.118D+01 Coeff: 0.905D-02-0.945D-02-0.183D+00 0.118D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=4.76D-04 DE=-5.35D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.271916130685327 Delta-E= -0.000004405063 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.271916130685327 IErMin= 5 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 4.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.707D-01-0.586D-01-0.611D+00 0.162D+01 Coeff: -0.216D-01 0.707D-01-0.586D-01-0.611D+00 0.162D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=5.31D-04 DE=-4.41D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.271914197010574 Delta-E= -0.000001933675 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.271914197010574 IErMin= 6 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.486D-01 0.841D-01 0.789D-01-0.734D+00 0.161D+01 Coeff: 0.138D-01-0.486D-01 0.841D-01 0.789D-01-0.734D+00 0.161D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=4.20D-04 DE=-1.93D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.271913176968155 Delta-E= -0.000001020042 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.271913176968155 IErMin= 7 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-03 0.147D-02-0.188D-02 0.668D-02 0.559D-01-0.820D+00 Coeff-Com: 0.176D+01 Coeff: -0.332D-03 0.147D-02-0.188D-02 0.668D-02 0.559D-01-0.820D+00 Coeff: 0.176D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=4.22D-04 DE=-1.02D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.271912362185503 Delta-E= -0.000000814783 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.271912362185503 IErMin= 8 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.542D-02-0.463D-02-0.370D-01 0.137D+00-0.261D+00 Coeff-Com: -0.455D+00 0.162D+01 Coeff: -0.170D-02 0.542D-02-0.463D-02-0.370D-01 0.137D+00-0.261D+00 Coeff: -0.455D+00 0.162D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=3.95D-04 DE=-8.15D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.271911752689675 Delta-E= -0.000000609496 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.271911752689675 IErMin= 9 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.460D-02-0.566D-02-0.275D-01 0.101D+00-0.825D-01 Coeff-Com: -0.314D+00-0.173D+00 0.150D+01 Coeff: -0.140D-02 0.460D-02-0.566D-02-0.275D-01 0.101D+00-0.825D-01 Coeff: -0.314D+00-0.173D+00 0.150D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.85D-04 DE=-6.09D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.271911304696459 Delta-E= -0.000000447993 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.271911304696459 IErMin=10 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 9.09D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-03 0.119D-02 0.965D-03-0.289D-01 0.643D-01 0.556D-02 Coeff-Com: -0.219D-01-0.498D+00 0.935D-01 0.138D+01 Coeff: -0.440D-03 0.119D-02 0.965D-03-0.289D-01 0.643D-01 0.556D-02 Coeff: -0.219D-01-0.498D+00 0.935D-01 0.138D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=3.45D-04 DE=-4.48D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.271911027817623 Delta-E= -0.000000276879 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.271911027817623 IErMin=11 ErrMin= 4.72D-06 ErrMax= 4.72D-06 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 9.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.381D-02-0.390D-02-0.174D-01 0.533D-01-0.560D-01 Coeff-Com: 0.126D+00-0.161D+00-0.379D+00 0.163D+00 0.127D+01 Coeff: -0.121D-02 0.381D-02-0.390D-02-0.174D-01 0.533D-01-0.560D-01 Coeff: 0.126D+00-0.161D+00-0.379D+00 0.163D+00 0.127D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.62D-04 DE=-2.77D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.271910898188935 Delta-E= -0.000000129629 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.271910898188935 IErMin=12 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 5.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-03 0.131D-02-0.544D-03-0.808D-02 0.149D-01-0.114D-01 Coeff-Com: 0.757D-01-0.822D-01-0.138D-01-0.338D+00 0.140D+00 0.122D+01 Coeff: -0.467D-03 0.131D-02-0.544D-03-0.808D-02 0.149D-01-0.114D-01 Coeff: 0.757D-01-0.822D-01-0.138D-01-0.338D+00 0.140D+00 0.122D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.77D-04 DE=-1.30D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.271910852213182 Delta-E= -0.000000045976 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.271910852213182 IErMin=13 ErrMin= 2.58D-06 ErrMax= 2.58D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-04-0.373D-03 0.111D-02-0.252D-02-0.344D-05 0.123D-03 Coeff-Com: 0.181D-01 0.179D-01-0.305D-01-0.222D-01-0.258D+00 0.939D-01 Coeff-Com: 0.118D+01 Coeff: 0.962D-04-0.373D-03 0.111D-02-0.252D-02-0.344D-05 0.123D-03 Coeff: 0.181D-01 0.179D-01-0.305D-01-0.222D-01-0.258D+00 0.939D-01 Coeff: 0.118D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=9.24D-05 DE=-4.60D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.271910842012971 Delta-E= -0.000000010200 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.271910842012971 IErMin=14 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D-04-0.328D-03 0.659D-03-0.853D-03-0.391D-03-0.105D-01 Coeff-Com: 0.130D-01 0.113D-01 0.182D-01-0.114D-01-0.115D-01-0.204D+00 Coeff-Com: 0.124D-01 0.118D+01 Coeff: 0.994D-04-0.328D-03 0.659D-03-0.853D-03-0.391D-03-0.105D-01 Coeff: 0.130D-01 0.113D-01 0.182D-01-0.114D-01-0.115D-01-0.204D+00 Coeff: 0.124D-01 0.118D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.94D-05 DE=-1.02D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.271910840801525 Delta-E= -0.000000001211 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.271910840801525 IErMin=15 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.454D-04 0.972D-04 0.407D-03-0.803D-03-0.483D-02 Coeff-Com: 0.302D-02 0.354D-02 0.485D-02 0.544D-02 0.157D-02 0.204D-01 Coeff-Com: -0.880D-01-0.170D+00 0.122D+01 Coeff: 0.125D-04-0.454D-04 0.972D-04 0.407D-03-0.803D-03-0.483D-02 Coeff: 0.302D-02 0.354D-02 0.485D-02 0.544D-02 0.157D-02 0.204D-01 Coeff: -0.880D-01-0.170D+00 0.122D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=3.18D-06 DE=-1.21D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.271910840647934 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.271910840647934 IErMin=16 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.458D-04 0.450D-04 0.287D-03-0.931D-03 0.937D-03 Coeff-Com: -0.148D-02 0.820D-03 0.100D-02 0.315D-03 0.187D-03-0.259D-02 Coeff-Com: 0.208D-01 0.152D-01-0.383D+00 0.135D+01 Coeff: 0.130D-04-0.458D-04 0.450D-04 0.287D-03-0.931D-03 0.937D-03 Coeff: -0.148D-02 0.820D-03 0.100D-02 0.315D-03 0.187D-03-0.259D-02 Coeff: 0.208D-01 0.152D-01-0.383D+00 0.135D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=3.71D-06 DE=-1.54D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.271910840620535 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.271910840620535 IErMin=17 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-06 0.823D-06-0.270D-04 0.173D-03-0.248D-03 0.313D-03 Coeff-Com: -0.362D-03 0.125D-03 0.232D-03 0.133D-03-0.732D-03-0.769D-03 Coeff-Com: 0.190D-03 0.138D-02-0.129D-01-0.179D+00 0.119D+01 Coeff: 0.260D-06 0.823D-06-0.270D-04 0.173D-03-0.248D-03 0.313D-03 Coeff: -0.362D-03 0.125D-03 0.232D-03 0.133D-03-0.732D-03-0.769D-03 Coeff: 0.190D-03 0.138D-02-0.129D-01-0.179D+00 0.119D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=6.35D-07 DE=-2.74D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.271910840614510 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.271910840614510 IErMin=18 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 6.00D-14 BMatP= 4.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-05 0.119D-04-0.230D-04 0.377D-04-0.245D-04-0.481D-04 Coeff-Com: 0.241D-03-0.180D-03-0.110D-03-0.899D-04 0.145D-03 0.256D-03 Coeff-Com: -0.179D-02-0.181D-02 0.316D-01-0.102D+00-0.318D+00 0.139D+01 Coeff: -0.350D-05 0.119D-04-0.230D-04 0.377D-04-0.245D-04-0.481D-04 Coeff: 0.241D-03-0.180D-03-0.110D-03-0.899D-04 0.145D-03 0.256D-03 Coeff: -0.179D-02-0.181D-02 0.316D-01-0.102D+00-0.318D+00 0.139D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=3.01D-07 DE=-6.03D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.271910840617920 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= 0.271910840614510 IErMin=19 ErrMin= 1.00D-08 ErrMax= 1.00D-08 EMaxC= 1.00D-01 BMatC= 7.32D-15 BMatP= 6.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.72D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.75D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.75D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.75D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.170D-04 0.143D-03-0.154D-03 0.173D-04-0.600D-04 0.349D-04 Coeff-Com: -0.456D-04-0.228D-03 0.538D-03 0.894D-03-0.909D-02 0.347D-01 Coeff-Com: 0.114D+00-0.699D+00 0.156D+01 Coeff: -0.170D-04 0.143D-03-0.154D-03 0.173D-04-0.600D-04 0.349D-04 Coeff: -0.456D-04-0.228D-03 0.538D-03 0.894D-03-0.909D-02 0.347D-01 Coeff: 0.114D+00-0.699D+00 0.156D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.61D-07 DE= 3.41D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.271910840617920 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.17D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=14 EnMin= 0.271910840614510 IErMin=16 ErrMin= 4.17D-09 ErrMax= 4.17D-09 EMaxC= 1.00D-01 BMatC= 1.24D-15 BMatP= 7.32D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.84D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.140D-04 0.187D-04-0.898D-05 0.212D-05-0.988D-05-0.158D-04 Coeff-Com: 0.628D-04-0.687D-04-0.158D-03 0.481D-03-0.147D-02-0.288D-02 Coeff-Com: 0.599D-01-0.494D+00 0.144D+01 Coeff: -0.140D-04 0.187D-04-0.898D-05 0.212D-05-0.988D-05-0.158D-04 Coeff: 0.628D-04-0.687D-04-0.158D-03 0.481D-03-0.147D-02-0.288D-02 Coeff: 0.599D-01-0.494D+00 0.144D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=7.90D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.58D-09 MaxDP=7.90D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.271910840618 A.U. after 21 cycles Convg = 0.5580D-08 -V/T = 1.0019 KE=-1.430447477413D+02 PE=-1.080813909818D+03 EE= 5.828642373287D+02 Leave Link 502 at Thu May 7 16:09:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:09:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:09:36 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9389103532 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:09:36 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 3.060D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:09:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:09:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.779415873083 Leave Link 401 at Thu May 7 16:09:37 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:09:43 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000326 CU -0.000721 UV -0.000526 TOTAL -230.491253 ITN= 1 MaxIt= 64 E= -230.4896796253 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4913547683 DE=-1.68D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4915300656 DE=-1.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4915230250 DE= 7.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4915003934 DE= 2.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4914788896 DE= 2.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4914657325 DE= 1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4914573207 DE= 8.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4914523270 DE= 4.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4914493022 DE= 3.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4914475215 DE= 1.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4914464644 DE= 1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4914458449 DE= 6.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4914454810 DE= 3.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4914452688 DE= 2.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4914451453 DE= 1.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4914450739 DE= 7.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4914450328 DE= 4.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4914450095 DE= 2.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4914449964 DE= 1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4914449892 DE= 7.20D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5034592044 ( 2) 0.8310722 ( 5)-0.2740337 ( 8) 0.2414357 ( 24)-0.1719395 ( 51) 0.1469329 ( 79)-0.1423513 ( 35) 0.1208816 ( 90)-0.1099310 ( 61)-0.1022655 ( 28) 0.1022182 ( 107)-0.0728046 ( 38) 0.0726629 ( 63) 0.0661805 ( 16)-0.0643666 ( 36)-0.0578042 ( 42) 0.0570130 ( 59)-0.0557453 ( 46) 0.0556323 ( 112) 0.0435494 ( 37)-0.0411510 ( 4)-0.0404057 ( 150)-0.0379054 ( 47)-0.0378497 ( 43)-0.0339604 ( 126) 0.0328578 ( 125)-0.0320431 ( 53) 0.0295654 ( 120)-0.0282818 ( 62)-0.0273217 ( 58)-0.0272827 ( 105)-0.0270863 ( 128) 0.0269553 ( 134)-0.0268985 ( 174) 0.0263522 ( 170) 0.0244668 ( 52) 0.0224293 ( 48)-0.0222732 ( 132)-0.0212068 ( 64) 0.0199303 ( 153) 0.0192241 ( 129)-0.0189705 ( 33) 0.0179965 ( 172) 0.0175846 ( 165) 0.0166107 ( 136)-0.0161197 ( 76) 0.0157879 ( 137) 0.0157263 ( 145)-0.0150697 ( 116)-0.0136198 ( 118)-0.0130826 ( ( 2) EIGENVALUE -230.4914449854 ( 3) 0.7717089 ( 26) 0.2681243 ( 7) 0.2670795 ( 14)-0.2441983 ( 29)-0.2258863 ( 12)-0.1997103 ( 55) 0.1548339 ( 110)-0.0915971 ( 44)-0.0866543 ( 13) 0.0806320 ( 60) 0.0778028 ( 57)-0.0777626 ( 21)-0.0672650 ( 66) 0.0671771 ( 34) 0.0628632 ( 119) 0.0517209 ( 75)-0.0512937 ( 40)-0.0481518 ( 88) 0.0477167 ( 124)-0.0461608 ( 130)-0.0427844 ( 146) 0.0414491 ( 157) 0.0413295 ( 50) 0.0389318 ( 22)-0.0352693 ( 103) 0.0319325 ( 10) 0.0311356 ( 85)-0.0306589 ( 158) 0.0302311 ( 72) 0.0301429 ( 74) 0.0296183 ( 108)-0.0294361 ( 97)-0.0288081 ( 30) 0.0271741 ( 92) 0.0265102 ( 122)-0.0259573 ( 100)-0.0253368 ( 143)-0.0252602 ( 141)-0.0241646 ( 98)-0.0220672 ( 56) 0.0218569 ( 67)-0.0217254 ( 27) 0.0215833 ( 17)-0.0202430 ( 149)-0.0187071 ( 83) 0.0185816 ( 117) 0.0178183 ( 19) 0.0171654 ( 8)-0.0162287 ( 45)-0.0160827 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.171015D+01 2 0.261893D-02 0.190342D+01 3 0.395036D+00 0.545145D-01 0.292791D+00 4 0.103787D-01 0.897997D-03 -0.854204D-02 0.162886D+01 5 -0.173022D-01 0.162672D-02 0.359267D-02 0.466738D+00 0.365013D+00 6 -0.605768D-01 -0.266259D-02 0.300277D-01 -0.736057D-03 -0.901768D-03 6 6 0.997576D-01 Density Matrix for State 1 1 2 3 4 5 1 0.179462D+01 2 -0.261897D-02 0.188909D+01 3 -0.395036D+00 -0.545143D-01 0.102719D+01 4 -0.103789D-01 -0.897753D-03 0.854206D-02 0.939241D+00 5 0.173026D-01 -0.162665D-02 -0.359303D-02 -0.466738D+00 0.233207D+00 6 0.605769D-01 0.266253D-02 -0.300277D-01 0.736190D-03 0.901746D-03 6 6 0.116645D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.175239D+01 2 -0.195487D-07 0.189626D+01 3 -0.356689D-06 0.935296D-07 0.659990D+00 4 -0.942822D-07 0.122090D-06 0.747127D-08 0.128405D+01 5 0.171324D-06 0.356816D-07 -0.180446D-06 -0.119012D-07 0.299110D+00 6 0.423779D-08 -0.320764D-07 -0.290072D-08 0.663155D-07 -0.107799D-07 6 6 0.108201D+00 MCSCF converged. Leave Link 510 at Thu May 7 16:13:01 2009, MaxMem= 157286400 cpu: 197.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:13:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:13:02 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0120142 Derivative Coupling 0.0000645591 0.0005579500 -0.0007269212 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001015326 0.0020764546 -0.0027360849 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0050498459 0.0300065558 -0.0393289198 -0.0389076882 -0.0366474415 0.0036642349 0.0341186342 0.0023392899 0.0404857737 0.0151776158 0.0079190635 0.0300185035 0.0022608592 0.0021267910 -0.0023020262 -0.0167704764 -0.0300336197 -0.0008769293 -0.0028012223 0.0016551691 -0.0019298660 0.0016919396 0.0194980172 -0.0257555795 -0.0051180180 0.0012099859 0.0002407047 0.0051324184 -0.0007082158 -0.0007528899 Unscaled Gradient Difference -0.0002070061 0.0003076369 0.0003721482 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0031929136 0.0008878673 0.0005976833 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0991934703 -0.0374237570 -0.0187324830 -0.0221846131 0.0872785829 -0.0504306421 -0.0332007543 -0.0260962266 0.0888153452 -0.0049268341 -0.0196886126 -0.0110040430 -0.0154218508 0.0182671690 -0.0084206695 -0.0022330959 -0.0117850065 -0.0148879880 -0.0171110501 -0.0026176461 0.0189771886 -0.0129878393 0.0000951763 0.0011267744 0.0065228199 -0.0044251526 -0.0036826566 0.0057496672 -0.0048000311 -0.0027306574 Gradient of iOther State -0.0007701886 -0.0008549186 -0.0012129244 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011396495 0.0223971545 0.0141792852 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0498243087 -0.0359119475 -0.0164592388 0.0178572721 0.0473549923 0.0769912383 0.0184927516 0.0930071902 0.0318320295 -0.0293104392 -0.0680272963 0.0112042585 -0.0003708727 -0.0061052943 0.0013330102 -0.0227473608 -0.0091423158 -0.0733041162 -0.0005172320 -0.0007358047 -0.0078536153 -0.0349843117 -0.0414364350 -0.0368057721 0.0025978714 0.0013312533 -0.0006869289 0.0010678506 -0.0018765782 0.0007827738 Gradient of iVec State. -0.0009771947 -0.0005472816 -0.0008407761 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0043325631 0.0232850218 0.0147769685 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1490177790 -0.0733357045 -0.0351917218 -0.0043273410 0.1346335753 0.0265605962 -0.0147080026 0.0669109636 0.1206473747 -0.0342372732 -0.0877159089 0.0002002155 -0.0157927235 0.0121618747 -0.0070876593 -0.0249804568 -0.0209273223 -0.0881921042 -0.0176282821 -0.0033534507 0.0111235733 -0.0479721511 -0.0413412587 -0.0356789977 0.0091206914 -0.0030938993 -0.0043695855 0.0068175178 -0.0066766093 -0.0019478836 The angle between DerCp and UGrDif has cos=-0.009 and it is: 1.580 rad or : 90.53 degrees. The length**2 of DerCp is:0.0117 and GrDif is:0.0344 But the length of DerCp is:0.1080 and GrDif is:0.1856 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1080) and UGrDif(L=0.1856) is 90.53 degs Angle of Force (L=0.3030) and UGrDif(L=0.1856) is 39.32 degs Angle of Force (L=0.3030) and DerCp (L=0.1080) is 90.38 degs Projected Gradient of iVec State. -0.0007158199 -0.0009364780 -0.0013099559 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003000125 0.0221612245 0.0140252740 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0237299662 -0.0261041862 -0.0114867327 0.0237372188 0.0244428433 0.0902505320 0.0271850546 0.0998679304 0.0084259713 -0.0280323093 -0.0628582876 0.0140634653 0.0036825349 -0.0109121417 0.0035503740 -0.0221405338 -0.0060078504 -0.0693874673 0.0039863339 -0.0000492738 -0.0128424828 -0.0315704017 -0.0414841496 -0.0370721581 0.0008882853 0.0024936869 0.0002813515 -0.0004503165 -0.0006133179 0.0015018287 Projected Ivec Gradient: RMS= 0.01753 MAX= 0.09987 Leave Link 1003 at Thu May 7 16:14:06 2009, MaxMem= 157286400 cpu: 64.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.149017779 RMS 0.027657623 Leave Link 716 at Thu May 7 16:14:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:14:07 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.440169790 ECS= 1.814984086 EG= 0.242533745 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.497687621 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7821094554 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 Leave Link 301 at Thu May 7 16:14:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:14:10 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:14:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:14:10 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.344731122304893 DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.344731122304893 IErMin= 1 ErrMin= 3.02D-03 ErrMax= 3.02D-03 EMaxC= 1.00D-01 BMatC= 5.22D-04 BMatP= 5.22D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.63D-03 MaxDP=1.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.342614495576868 Delta-E= -0.002116626728 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.342614495576868 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 5.22D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.551D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.545D+00 0.154D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=6.93D-03 DE=-2.12D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.342041265189550 Delta-E= -0.000573230387 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.342041265189550 IErMin= 3 ErrMin= 3.36D-04 ErrMax= 3.36D-04 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 8.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: 0.258D+00-0.882D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.879D+00 0.162D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=2.20D-03 DE=-5.73D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.341992597330446 Delta-E= -0.000048667859 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.341992597330446 IErMin= 4 ErrMin= 6.18D-05 ErrMax= 6.18D-05 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 5.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.937D-01-0.329D+00 0.126D+01 Coeff: -0.223D-01 0.937D-01-0.329D+00 0.126D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=4.23D-04 DE=-4.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.341989272221937 Delta-E= -0.000003325109 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.341989272221937 IErMin= 5 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-02 0.272D-01 0.237D-01-0.720D+00 0.168D+01 Coeff: -0.961D-02 0.272D-01 0.237D-01-0.720D+00 0.168D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.30D-05 MaxDP=4.49D-04 DE=-3.33D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.341987773156561 Delta-E= -0.000001499065 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.341987773156561 IErMin= 6 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 8.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.719D-01 0.102D+00 0.274D+00-0.131D+01 0.198D+01 Coeff: 0.214D-01-0.719D-01 0.102D+00 0.274D+00-0.131D+01 0.198D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.55D-05 MaxDP=4.37D-04 DE=-1.50D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.341986855644038 Delta-E= -0.000000917513 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.341986855644038 IErMin= 7 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.444D-01-0.759D-01-0.212D-01 0.557D+00-0.176D+01 Coeff-Com: 0.227D+01 Coeff: -0.130D-01 0.444D-01-0.759D-01-0.212D-01 0.557D+00-0.176D+01 Coeff: 0.227D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.22D-05 MaxDP=4.79D-04 DE=-9.18D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.341986139100897 Delta-E= -0.000000716543 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.341986139100897 IErMin= 8 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 8.95D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-04-0.960D-03 0.447D-02-0.254D-01-0.446D-01 0.714D+00 Coeff-Com: -0.202D+01 0.237D+01 Coeff: -0.405D-04-0.960D-03 0.447D-02-0.254D-01-0.446D-01 0.714D+00 Coeff: -0.202D+01 0.237D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.17D-05 MaxDP=4.64D-04 DE=-7.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.341985654088248 Delta-E= -0.000000485013 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.341985654088248 IErMin= 9 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 8.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-03 0.228D-02-0.556D-02 0.357D-01-0.788D-01-0.100D+00 Coeff-Com: 0.864D+00-0.220D+01 0.248D+01 Coeff: -0.619D-03 0.228D-02-0.556D-02 0.357D-01-0.788D-01-0.100D+00 Coeff: 0.864D+00-0.220D+01 0.248D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.93D-05 MaxDP=4.40D-04 DE=-4.85D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.341985397713202 Delta-E= -0.000000256375 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.341985397713202 IErMin=10 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-03 0.101D-02-0.425D-02 0.298D-01-0.797D-01 0.162D+00 Coeff-Com: -0.197D+00 0.276D+00-0.770D+00 0.158D+01 Coeff: -0.357D-03 0.101D-02-0.425D-02 0.298D-01-0.797D-01 0.162D+00 Coeff: -0.197D+00 0.276D+00-0.770D+00 0.158D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=1.86D-04 DE=-2.56D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.341985354052198 Delta-E= -0.000000043661 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.341985354052198 IErMin=11 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.121D-03-0.186D-02 0.178D-01-0.357D-01 0.615D-03 Coeff-Com: 0.794D-01-0.134D+00 0.186D+00-0.595D+00 0.148D+01 Coeff: 0.144D-03-0.121D-03-0.186D-02 0.178D-01-0.357D-01 0.615D-03 Coeff: 0.794D-01-0.134D+00 0.186D+00-0.595D+00 0.148D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=5.85D-05 DE=-4.37D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.341985348939375 Delta-E= -0.000000005113 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.341985348939375 IErMin=12 ErrMin= 8.78D-07 ErrMax= 8.78D-07 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-04 0.130D-03-0.337D-03 0.288D-02-0.806D-02 0.203D-01 Coeff-Com: -0.440D-01 0.765D-01-0.957D-01 0.200D+00-0.738D+00 0.159D+01 Coeff: -0.675D-04 0.130D-03-0.337D-03 0.288D-02-0.806D-02 0.203D-01 Coeff: -0.440D-01 0.765D-01-0.957D-01 0.200D+00-0.738D+00 0.159D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.60D-05 DE=-5.11D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.341985348306636 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.341985348306636 IErMin=13 ErrMin= 3.63D-07 ErrMax= 3.63D-07 EMaxC= 1.00D-01 BMatC= 5.74D-12 BMatP= 3.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-05 0.111D-03-0.428D-03 0.164D-02-0.117D-02-0.128D-01 Coeff-Com: 0.382D-01-0.554D-01 0.594D-01-0.109D+00 0.346D+00-0.103D+01 Coeff-Com: 0.177D+01 Coeff: -0.658D-05 0.111D-03-0.428D-03 0.164D-02-0.117D-02-0.128D-01 Coeff: 0.382D-01-0.554D-01 0.594D-01-0.109D+00 0.346D+00-0.103D+01 Coeff: 0.177D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=6.59D-06 DE=-6.33D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.341985348213001 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.341985348213001 IErMin=14 ErrMin= 7.66D-08 ErrMax= 7.66D-08 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 5.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.146D-04 0.349D-04-0.183D-03-0.520D-03 0.715D-02 Coeff-Com: -0.181D-01 0.251D-01-0.267D-01 0.444D-01-0.135D+00 0.413D+00 Coeff-Com: -0.916D+00 0.161D+01 Coeff: -0.152D-04 0.146D-04 0.349D-04-0.183D-03-0.520D-03 0.715D-02 Coeff: -0.181D-01 0.251D-01-0.267D-01 0.444D-01-0.135D+00 0.413D+00 Coeff: -0.916D+00 0.161D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.73D-06 DE=-9.36D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.341985348206933 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.341985348206933 IErMin=15 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D-01 BMatC= 2.59D-14 BMatP= 4.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-05-0.525D-05-0.257D-04 0.180D-03-0.349D-04-0.260D-02 Coeff-Com: 0.704D-02-0.978D-02 0.106D-01-0.178D-01 0.544D-01-0.158D+00 Coeff-Com: 0.352D+00-0.773D+00 0.154D+01 Coeff: 0.597D-05-0.525D-05-0.257D-04 0.180D-03-0.349D-04-0.260D-02 Coeff: 0.704D-02-0.978D-02 0.106D-01-0.178D-01 0.544D-01-0.158D+00 Coeff: 0.352D+00-0.773D+00 0.154D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=2.29D-07 DE=-6.07D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.341985348206649 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.95D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.341985348206649 IErMin=16 ErrMin= 4.95D-09 ErrMax= 4.95D-09 EMaxC= 1.00D-01 BMatC= 1.64D-15 BMatP= 2.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.563D-05 0.208D-04-0.454D-04-0.107D-03 0.126D-02-0.309D-02 Coeff-Com: 0.414D-02-0.443D-02 0.732D-02-0.221D-01 0.633D-01-0.139D+00 Coeff-Com: 0.311D+00-0.761D+00 0.154D+01 Coeff: -0.563D-05 0.208D-04-0.454D-04-0.107D-03 0.126D-02-0.309D-02 Coeff: 0.414D-02-0.443D-02 0.732D-02-0.221D-01 0.633D-01-0.139D+00 Coeff: 0.311D+00-0.761D+00 0.154D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.80D-08 DE=-2.84D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.341985348206734 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.22D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.341985348206649 IErMin=16 ErrMin= 1.22D-09 ErrMax= 1.22D-09 EMaxC= 1.00D-01 BMatC= 1.58D-16 BMatP= 1.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.05D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.620D-06-0.712D-05 0.255D-04-0.101D-03 0.232D-03-0.301D-03 Coeff-Com: 0.331D-03-0.512D-03 0.161D-02-0.459D-02 0.108D-01-0.295D-01 Coeff-Com: 0.118D+00-0.514D+00 0.142D+01 Coeff: 0.620D-06-0.712D-05 0.255D-04-0.101D-03 0.232D-03-0.301D-03 Coeff: 0.331D-03-0.512D-03 0.161D-02-0.459D-02 0.108D-01-0.295D-01 Coeff: 0.118D+00-0.514D+00 0.142D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=1.46D-08 DE= 8.53D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=2.54D-09 MaxDP=1.46D-08 DE= 8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.341985348207 A.U. after 18 cycles Convg = 0.2543D-08 -V/T = 1.0070 KE=-4.901483458011D+01 PE=-1.622618135683D+02 EE= 9.583652404125D+01 Leave Link 502 at Thu May 7 16:14:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:14:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.341985348207 ONIOM: gridpoint 2 method: high system: model energy: -230.491444985383 ONIOM: gridpoint 3 method: low system: real energy: 0.271910840618 ONIOM: extrapolated energy = -230.561519492972 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1085) and UGrDif(L=0.1850) is 90.55 degs Angle of Force (L=0.2999) and UGrDif(L=0.1850) is 39.39 degs Angle of Force (L=0.2999) and DerCp (L=0.1085) is 90.36 degs Conical Intersection: SCoef= 0.12986556 EDif= -0.01201422 (' Scaled Projected Gradient of iVec State. ') -0.0005392757 -0.0006475246 -0.0009093988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005413402 0.0161291686 0.0102174684 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0374185086 -0.0252606832 -0.0101336741 0.0207081774 0.0367543034 0.0831732424 0.0224598067 0.0962047401 0.0207924232 -0.0287545525 -0.0656348266 0.0124584130 0.0015159053 -0.0083557650 0.0023747027 -0.0224186991 -0.0075974715 -0.0714727301 0.0015934316 -0.0004196739 -0.0101781333 -0.0336003314 -0.0417583515 -0.0372075024 0.0018133388 0.0018708259 -0.0002354059 0.0003450305 -0.0012847417 0.0011205949 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:14:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539276 0.000647525 0.000909399 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000541340 -0.016129169 -0.010217468 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.037418509 0.025260683 0.010133674 32 6 -0.020708177 -0.036754303 -0.083173242 33 6 -0.022459807 -0.096204740 -0.020792423 34 6 0.028754552 0.065634827 -0.012458413 35 1 -0.001515905 0.008355765 -0.002374703 36 6 0.022418699 0.007597472 0.071472730 37 1 -0.001593432 0.000419674 0.010178133 38 6 0.033600331 0.041758351 0.037207502 39 1 -0.001813339 -0.001870826 0.000235406 40 1 -0.000345030 0.001284742 -0.001120595 ------------------------------------------------------------------- Cartesian Forces: Max 0.096204740 RMS 0.017513481 Leave Link 716 at Thu May 7 16:14:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086123456 RMS 0.010964137 Search for a local minimum. Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00523 0.00526 0.00540 0.00567 0.00713 Eigenvalues --- 0.00886 0.01080 0.01099 0.01362 0.01524 Eigenvalues --- 0.01741 0.01869 0.01992 0.02152 0.02193 Eigenvalues --- 0.02852 0.03099 0.03465 0.03666 0.03693 Eigenvalues --- 0.03721 0.03893 0.04147 0.04543 0.04794 Eigenvalues --- 0.04876 0.04909 0.04975 0.04979 0.04981 Eigenvalues --- 0.05037 0.05362 0.05783 0.06150 0.06540 Eigenvalues --- 0.06907 0.07187 0.07627 0.08253 0.08301 Eigenvalues --- 0.08350 0.08391 0.08414 0.08417 0.08423 Eigenvalues --- 0.08572 0.08995 0.09490 0.10223 0.10339 Eigenvalues --- 0.11874 0.12154 0.12198 0.12227 0.12265 Eigenvalues --- 0.12278 0.12564 0.13795 0.14614 0.14859 Eigenvalues --- 0.15272 0.15934 0.15948 0.16025 0.17466 Eigenvalues --- 0.20472 0.21831 0.21897 0.21913 0.21927 Eigenvalues --- 0.22795 0.23960 0.27032 0.29513 0.29912 Eigenvalues --- 0.30072 0.30339 0.30433 0.30567 0.30639 Eigenvalues --- 0.30667 0.30766 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.32840 0.34835 0.36481 Eigenvalues --- 0.36484 0.36490 0.36536 0.38974 0.42489 Eigenvalues --- 0.43648 0.45148 0.59772 5.111661000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 82.71 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.02254441 RMS(Int)= 0.00063234 Iteration 2 RMS(Cart)= 0.00064180 RMS(Int)= 0.00027629 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00027629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R3 2.87185 0.00050 0.00000 -0.00289 -0.00287 2.86898 R4 2.80791 0.00183 0.00000 0.00481 0.00483 2.81274 R5 2.12063 0.00000 0.00000 0.00000 0.00000 2.12064 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.86574 -0.00150 0.00000 -0.00307 -0.00304 2.86270 R8 2.12099 0.00000 0.00000 -0.00001 -0.00001 2.12098 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.85783 -0.00270 0.00000 -0.00359 -0.00361 2.85422 R11 2.12534 0.00000 0.00000 0.00000 0.00000 2.12534 R12 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 R13 2.86466 -0.00160 0.00000 -0.00147 -0.00145 2.86321 R14 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R15 2.11998 0.00000 0.00000 -0.00001 -0.00001 2.11997 R16 2.86501 -0.00305 0.00000 -0.00278 -0.00281 2.86220 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12007 0.00000 0.00000 0.00001 0.00001 2.12008 R19 2.86339 -0.00141 0.00000 -0.00151 -0.00152 2.86186 R20 2.12532 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.85792 -0.00256 0.00000 -0.00305 -0.00309 2.85483 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86656 -0.00121 0.00000 -0.00192 -0.00194 2.86463 R26 2.12062 0.00000 0.00000 0.00001 0.00001 2.12062 R27 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 R28 2.87368 0.00094 0.00000 0.00076 0.00074 2.87442 R29 2.12541 0.00000 0.00000 0.00001 0.00001 2.12542 R30 2.12397 0.00000 0.00000 -0.00001 -0.00001 2.12396 R31 2.91939 -0.01387 0.00000 0.01828 0.01830 2.93769 R32 2.85751 -0.04521 0.00000 -0.03737 -0.03712 2.82038 R33 2.88261 -0.05034 0.00000 -0.03546 -0.03520 2.84741 R34 3.19226 -0.08159 0.00000 -0.00662 -0.00657 3.18569 R35 2.03010 -0.00092 0.00000 -0.00002 -0.00002 2.03007 R36 3.22249 -0.08612 0.00000 0.01775 0.01781 3.24030 R37 2.02904 -0.00096 0.00000 -0.00080 -0.00080 2.02824 R38 2.74718 -0.05903 0.00000 -0.03399 -0.03432 2.71285 R39 2.02107 0.00203 0.00000 0.00038 0.00038 2.02145 R40 2.73502 -0.05573 0.00000 -0.02663 -0.02692 2.70810 R41 2.02239 0.00148 0.00000 -0.00035 -0.00035 2.02204 A1 1.87424 0.00076 0.00000 0.00178 0.00180 1.87604 A2 1.88703 -0.00201 0.00000 -0.00319 -0.00323 1.88381 A3 1.91853 -0.00100 0.00000 -0.00040 -0.00040 1.91813 A4 1.90017 -0.00137 0.00000 0.00228 0.00227 1.90244 A5 1.91249 -0.00256 0.00000 -0.00045 -0.00049 1.91199 A6 1.96882 0.00596 0.00000 0.00007 0.00014 1.96896 A7 1.90347 -0.00022 0.00000 -0.00081 -0.00084 1.90263 A8 1.88710 0.00041 0.00000 0.00447 0.00447 1.89157 A9 1.97184 -0.00033 0.00000 -0.00807 -0.00802 1.96382 A10 1.87305 -0.00005 0.00000 0.00133 0.00134 1.87439 A11 1.92024 0.00086 0.00000 0.00188 0.00187 1.92211 A12 1.90530 -0.00067 0.00000 0.00169 0.00165 1.90695 A13 1.91158 -0.00007 0.00000 -0.00075 -0.00075 1.91083 A14 1.90275 0.00072 0.00000 0.00026 0.00024 1.90299 A15 1.96776 -0.00108 0.00000 0.00075 0.00079 1.96856 A16 1.86987 -0.00017 0.00000 0.00028 0.00029 1.87015 A17 1.90890 0.00005 0.00000 -0.00225 -0.00228 1.90662 A18 1.90039 0.00060 0.00000 0.00171 0.00171 1.90210 A19 1.90599 -0.00072 0.00000 0.00124 0.00122 1.90721 A20 1.90329 0.00092 0.00000 -0.00110 -0.00108 1.90221 A21 1.96595 -0.00032 0.00000 0.00037 0.00039 1.96633 A22 1.86429 -0.00005 0.00000 -0.00053 -0.00052 1.86377 A23 1.92026 -0.00028 0.00000 0.00133 0.00134 1.92160 A24 1.90121 0.00048 0.00000 -0.00141 -0.00142 1.89979 A25 1.90149 0.00239 0.00000 -0.00012 -0.00011 1.90137 A26 1.93043 0.00152 0.00000 0.00073 0.00076 1.93119 A27 1.95326 -0.00655 0.00000 0.00004 -0.00004 1.95322 A28 1.86050 -0.00102 0.00000 -0.00154 -0.00155 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-0.00490 -0.00488 -1.17932 D81 0.80353 0.00177 0.00000 -0.00106 -0.00103 0.80250 D82 0.92766 0.00051 0.00000 -0.00408 -0.00408 0.92358 D83 2.96565 -0.00073 0.00000 -0.00511 -0.00509 2.96056 D84 -1.33957 0.00086 0.00000 -0.00128 -0.00124 -1.34081 D85 -1.09678 0.00066 0.00000 -0.00311 -0.00312 -1.09990 D86 0.94121 -0.00057 0.00000 -0.00414 -0.00413 0.93708 D87 2.91918 0.00102 0.00000 -0.00031 -0.00028 2.91889 D88 1.92006 0.00928 0.00000 -0.04259 -0.04273 1.87733 D89 -2.75517 -0.00809 0.00000 0.00118 0.00132 -2.75385 D90 -0.12952 0.00779 0.00000 -0.03924 -0.03935 -0.16887 D91 1.47843 -0.00957 0.00000 0.00453 0.00470 1.48313 D92 -2.39592 0.00987 0.00000 -0.03758 -0.03772 -2.43364 D93 -0.78796 -0.00750 0.00000 0.00619 0.00632 -0.78164 D94 -3.11086 0.00693 0.00000 0.00786 0.00799 -3.10288 D95 -0.20715 0.00513 0.00000 0.08954 0.09021 -0.11693 D96 1.26634 0.00237 0.00000 -0.02883 -0.02872 1.23762 D97 -2.11313 0.00056 0.00000 0.05285 0.05351 -2.05962 D98 3.07634 -0.00479 0.00000 -0.00721 -0.00715 3.06918 D99 0.19769 -0.00387 0.00000 -0.10669 -0.10735 0.09035 D100 -1.27215 -0.00289 0.00000 0.03246 0.03246 -1.23969 D101 2.13239 -0.00197 0.00000 -0.06702 -0.06773 2.06466 D102 -0.78187 -0.00961 0.00000 0.01251 0.01251 -0.76936 D103 2.31015 -0.00569 0.00000 -0.02420 -0.02409 2.28606 D104 2.57617 -0.00644 0.00000 -0.06488 -0.06428 2.51188 D105 -0.61500 -0.00252 0.00000 -0.10158 -0.10088 -0.71588 D106 0.80422 0.01019 0.00000 -0.01415 -0.01408 0.79014 D107 -2.34918 0.00631 0.00000 0.00842 0.00841 -2.34077 D108 -2.57314 0.00706 0.00000 0.07842 0.07781 -2.49533 D109 0.55665 0.00318 0.00000 0.10098 0.10031 0.65695 D110 3.08764 0.00246 0.00000 0.01108 0.01099 3.09864 D111 -0.00016 -0.00300 0.00000 0.01029 0.01038 0.01022 D112 -0.00049 -0.00182 0.00000 0.05131 0.05159 0.05110 D113 -3.08829 -0.00729 0.00000 0.05052 0.05097 -3.03732 D114 -3.10219 -0.00189 0.00000 -0.01118 -0.01114 -3.11334 D115 -0.01429 0.00358 0.00000 -0.01036 -0.01050 -0.02479 D116 0.05186 0.00222 0.00000 -0.03482 -0.03505 0.01681 D117 3.13976 0.00769 0.00000 -0.03400 -0.03440 3.10536 Item Value Threshold Converged? Maximum Force 0.086123 0.000450 NO RMS Force 0.010964 0.000300 NO Maximum Displacement 0.166150 0.001800 NO RMS Displacement 0.022566 0.001200 NO Predicted change in Energy=-4.237906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:14:11 2009, MaxMem= 157286400 cpu: 0.3 (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 2.390650 4.465070 1.277602 2 1 0 1.985783 3.649034 1.936046 3 1 0 1.519256 4.926162 0.736258 4 6 0 3.322131 3.827597 0.262272 5 1 0 3.597399 4.592036 -0.511794 6 1 0 2.765584 3.005273 -0.261240 7 6 0 4.572536 3.257583 0.899778 8 1 0 4.360746 2.995535 1.970387 9 1 0 4.849457 2.305851 0.374841 10 6 0 5.744195 4.209011 0.842619 11 1 0 5.437210 5.202219 1.271813 12 1 0 6.015523 4.389847 -0.230753 13 6 0 6.961828 3.680168 1.572939 14 1 0 7.522108 2.987127 0.892156 15 1 0 6.655285 3.072326 2.464616 16 6 0 7.889705 4.796003 2.006539 17 1 0 8.927818 4.388155 2.123242 18 1 0 7.942944 5.576756 1.202644 19 6 0 7.444826 5.411542 3.316767 20 1 0 6.323572 5.371074 3.394421 21 1 0 7.853420 4.805741 4.167894 22 6 0 7.896453 6.845873 3.461614 23 1 0 9.016292 6.877815 3.515824 24 1 0 7.592850 7.422344 2.547697 25 6 0 7.311897 7.512949 4.690938 26 1 0 7.103033 6.740249 5.477457 27 1 0 8.065247 8.227735 5.116979 28 6 0 6.036399 8.296870 4.422142 29 1 0 5.647472 8.680883 5.405132 30 1 0 6.279338 9.188575 3.782527 31 6 0 5.342907 7.203772 3.561408 32 6 0 4.213544 6.532511 4.269542 33 6 0 4.285476 7.801621 2.669883 34 6 0 3.394843 5.282480 3.489127 35 1 0 3.946527 6.678539 5.299801 36 6 0 3.489272 6.756670 1.567926 37 1 0 4.064938 8.844772 2.546703 38 6 0 3.064352 5.499584 2.109080 39 1 0 3.240038 4.374630 4.033286 40 1 0 3.356215 7.071373 0.553929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124002 0.000000 3 H 1.124716 1.813338 0.000000 4 C 1.518198 2.149239 2.163763 0.000000 5 H 2.162014 3.078713 2.447030 1.122193 0.000000 6 H 2.153977 2.418797 2.497629 1.122509 1.809008 7 C 2.522183 2.813961 3.483305 1.514874 2.173521 8 H 2.553578 2.463470 3.650268 2.165341 3.048399 9 H 3.394545 3.527340 4.252869 2.158959 2.753255 10 C 3.391319 3.954089 4.286692 2.519657 2.567075 11 H 3.134478 3.842647 3.964012 2.717042 2.634100 12 H 3.926894 4.634934 4.630244 2.795274 2.442783 13 C 4.647468 4.989372 5.645717 3.871301 4.061649 14 H 5.353947 5.672629 6.310182 4.329313 4.466559 15 H 4.640674 4.734577 5.727366 4.065792 4.529812 16 C 5.557021 6.014715 6.497167 4.984276 4.980712 17 H 6.592086 6.983780 7.556452 5.933057 5.949651 18 H 5.662988 6.304106 6.473373 5.029489 4.774173 19 C 5.531609 5.900336 6.481281 5.369863 5.489277 20 H 4.557373 4.889652 5.508651 4.604490 4.826742 21 H 6.189645 6.383438 7.205016 6.061619 6.329207 22 C 6.383730 6.890803 7.195937 6.345881 6.272928 23 H 7.397980 7.896124 8.230461 7.232765 7.128176 24 H 6.117312 6.786102 6.811812 6.031949 5.773626 25 C 6.720053 7.133496 7.475671 7.008077 7.028347 26 H 6.709827 6.948630 7.546420 7.069436 7.264669 27 H 7.816617 8.248801 8.540556 8.088667 8.053760 28 C 6.153236 6.647597 6.734389 6.681779 6.634624 29 H 6.739174 7.124748 7.275883 7.443830 7.478735 30 H 6.611205 7.247801 7.078580 7.062389 6.838286 31 C 4.629480 5.152499 5.271555 5.134822 5.143825 32 C 4.068042 4.326958 4.724791 4.916238 5.196754 33 C 4.081836 4.803237 4.433864 4.745260 4.571428 34 C 2.562695 2.658131 3.350086 3.540419 4.065109 35 H 4.847502 4.933282 5.457874 5.821893 6.184660 36 C 2.557869 3.471800 2.814853 3.211252 3.003759 37 H 4.857535 5.629518 5.011358 5.562592 5.259159 38 C 1.488438 2.148904 2.144942 2.504534 2.824316 39 H 2.885036 2.549130 3.759744 3.811369 4.564288 40 H 2.872079 3.937098 2.830123 3.257040 2.709437 6 7 8 9 10 6 H 0.000000 7 C 2.162568 0.000000 8 H 2.743136 1.122376 0.000000 9 H 2.288300 1.121623 1.805621 0.000000 10 C 3.397001 1.510386 2.158314 2.154389 0.000000 11 H 3.783439 2.160481 2.552692 3.088521 1.124682 12 H 3.532715 2.154607 3.086650 2.463634 1.121805 13 C 4.629056 2.518022 2.718881 2.790393 1.515147 14 H 4.894403 2.961955 3.340189 2.806210 2.157876 15 H 4.750217 2.611682 2.348419 2.866297 2.180140 16 C 5.882700 3.820375 3.961887 4.255162 2.510474 17 H 6.750648 4.662997 4.777123 4.901625 3.436211 18 H 5.963265 4.102430 4.481548 4.577525 2.614352 19 C 6.362984 4.327981 4.142630 5.003617 3.234136 20 H 5.623180 3.708938 3.394665 4.548239 2.863174 21 H 6.981761 4.882783 4.506069 5.446145 3.982759 22 C 7.411860 5.521526 5.436000 6.278865 4.294693 23 H 8.266447 6.300535 6.255764 6.937661 4.997515 24 H 7.120614 5.402144 5.511481 6.198871 4.080480 25 C 8.093960 6.323381 6.042991 7.197651 5.308791 26 H 8.105317 6.283910 5.817437 7.125951 5.453011 27 H 9.180728 7.395013 7.141448 8.240017 6.309324 28 C 7.786738 6.320155 6.076436 7.326785 5.441411 29 H 8.522065 7.132032 6.765820 8.159760 6.389328 30 H 8.181182 6.811760 6.731908 7.812091 5.807365 31 C 6.235594 4.821842 4.604916 5.864071 4.064657 32 C 5.921654 4.712679 4.221136 5.782537 4.414221 33 C 5.822930 4.885075 4.857307 5.982372 4.286444 34 C 4.432481 3.491690 2.910268 4.546977 3.698080 35 H 6.768507 5.608478 4.982078 6.647624 5.403392 36 C 4.235865 3.723372 3.881699 4.804513 3.478694 37 H 6.608525 5.846939 5.884999 6.934691 5.216712 38 C 3.453877 2.960338 2.823143 4.048964 3.232810 39 H 4.532461 3.583605 2.722764 4.500478 4.059384 40 H 4.188856 4.017965 4.430338 4.997204 3.738837 11 12 13 14 15 11 H 0.000000 12 H 1.803358 0.000000 13 C 2.175264 2.156952 0.000000 14 H 3.065546 2.344855 1.121465 0.000000 15 H 2.728173 3.067600 1.121842 1.797574 0.000000 16 C 2.592212 2.946693 1.514613 2.156156 2.169030 17 H 3.684016 3.744698 2.160833 2.335481 2.648084 18 H 2.534514 2.679241 2.167199 2.641909 3.085905 19 C 2.873356 3.958746 2.504372 3.429649 2.611794 20 H 2.306429 3.768235 2.565996 3.658008 2.501762 21 H 3.792433 4.785283 2.965745 3.761327 2.709504 22 C 3.680313 4.817005 3.802934 4.651039 4.095627 23 H 4.544561 5.406611 4.268556 4.924801 4.600123 24 H 3.347181 4.404973 3.918191 4.734655 4.450683 25 C 4.532587 5.971382 4.953250 5.912529 5.010667 26 H 4.777860 6.268232 4.962792 5.940247 4.767741 27 H 5.553883 6.894127 5.870103 6.753376 5.966679 28 C 4.456508 6.075747 5.503482 6.546869 5.613447 29 H 5.406444 7.093070 6.435867 7.503337 6.412350 30 H 4.785801 6.261294 5.974162 6.953896 6.267912 31 C 3.042590 4.769808 4.357832 5.445541 4.471480 32 C 3.500488 5.300075 4.791722 5.909575 4.603557 33 C 3.168277 4.800724 5.035129 6.067574 5.293804 34 C 3.015657 4.637053 4.354602 5.389547 4.069998 35 H 4.541623 6.332920 5.654358 6.770423 5.327327 36 C 2.509674 3.901159 4.639346 5.561464 4.939846 37 H 4.095933 5.600482 6.001110 7.000111 6.327540 38 C 2.533751 3.926289 4.334517 5.259746 4.348883 39 H 3.624666 5.087787 4.515231 5.488897 3.977517 40 H 2.887843 3.857230 5.053622 5.843811 5.525121 16 17 18 19 20 16 C 0.000000 17 H 1.121445 0.000000 18 H 1.121899 1.797290 0.000000 19 C 1.514432 2.161270 2.178287 0.000000 20 H 2.170184 3.060086 2.732867 1.124668 0.000000 21 H 2.161682 2.347193 3.065157 1.121767 1.805075 22 C 2.513813 2.982504 2.591479 1.510713 2.157198 23 H 2.807326 2.854035 2.862802 2.158491 3.088000 24 H 2.697895 3.341946 2.310395 2.157940 2.556505 25 C 3.862857 4.355296 4.039216 2.514345 2.691723 26 H 4.055394 4.484746 4.509234 2.559466 2.611750 27 H 4.634915 4.944579 4.729129 3.399504 3.763129 28 C 4.639607 5.378039 4.625916 3.395680 3.114315 29 H 5.627641 6.321312 5.706637 4.275552 3.931272 30 H 5.004208 5.728150 4.740107 3.980109 3.837433 31 C 3.834208 4.779917 3.869256 2.773085 2.085275 32 C 4.653043 5.606179 4.922170 3.550427 2.562614 33 C 4.739645 5.788083 4.525471 4.014029 3.253667 34 C 4.757995 5.768819 5.099002 4.055703 2.931599 35 H 5.471579 6.336375 5.828548 4.216136 3.315159 36 C 4.837397 5.957854 4.621777 4.529263 3.645438 37 H 5.595816 6.609717 5.246461 4.878905 4.229258 38 C 4.877456 5.967890 4.962685 4.544756 3.505871 39 H 5.089663 5.999942 5.619161 4.389628 3.302913 40 H 5.276354 6.380060 4.867524 5.206251 4.445742 21 22 23 24 25 21 H 0.000000 22 C 2.159357 0.000000 23 H 2.463931 1.121605 0.000000 24 H 3.088615 1.122380 1.805538 0.000000 25 C 2.809946 1.515894 2.165468 2.163476 0.000000 26 H 2.453641 2.168939 2.743626 3.047732 1.122186 27 H 3.557481 2.162930 2.300101 2.733683 1.122481 28 C 3.943880 2.547118 3.422703 2.588606 1.521078 29 H 4.627493 3.493200 4.262568 3.678771 2.155099 30 H 4.672844 2.864664 3.591888 2.523825 2.167743 31 C 3.524351 2.580436 3.688100 2.477424 2.290928 32 C 4.029983 3.783486 4.873778 3.895672 3.276984 33 C 4.893828 3.818305 4.893838 3.331292 3.650647 34 C 4.535075 4.765443 5.843500 4.805057 4.665047 35 H 4.477990 4.359914 5.378178 4.628498 3.520323 36 C 5.441667 4.797630 5.861478 4.271115 4.993759 37 H 5.770149 4.417371 5.415166 3.803876 4.112693 38 C 5.258831 5.195291 6.269293 4.939300 5.362954 39 H 4.635436 5.302458 6.316551 5.517474 5.182818 40 H 6.198281 5.396225 6.391147 4.695463 5.740841 26 27 28 29 30 26 H 0.000000 27 H 1.807875 0.000000 28 C 2.162052 2.145647 0.000000 29 H 2.426922 2.476694 1.124722 0.000000 30 H 3.089589 2.427642 1.123950 1.813795 0.000000 31 C 2.642753 3.298399 1.554560 2.382002 2.205728 32 C 3.138688 4.292731 2.541466 2.821562 3.399905 33 C 4.116748 4.522888 2.526146 3.179578 2.671535 34 C 4.453001 5.756483 4.115201 4.504948 4.864563 35 H 3.162104 4.404235 2.785111 2.629390 3.747586 36 C 5.323906 5.974893 4.123908 4.804640 4.313129 37 H 4.716816 4.794739 2.775631 3.271374 2.559107 38 C 5.403347 6.441988 4.691282 5.259005 5.171577 39 H 4.754421 6.269246 4.832682 5.120695 5.698622 40 H 6.195920 6.658346 4.862952 5.601299 4.842627 31 32 33 34 35 31 C 0.000000 32 C 1.492483 0.000000 33 C 1.506785 2.043214 0.000000 34 C 2.737068 1.685793 2.794720 0.000000 35 H 2.290798 1.074269 2.879699 2.351994 0.000000 36 C 2.758592 2.805984 1.714693 2.423462 3.760595 37 H 2.314241 2.887353 1.073300 3.745279 3.505158 38 C 3.194578 2.656159 2.665524 1.435580 3.514095 39 H 3.556512 2.379072 3.833547 1.069703 2.722349 40 H 3.606855 3.851126 2.423644 3.437590 4.798550 36 37 38 39 40 36 C 0.000000 37 H 2.376881 0.000000 38 C 1.433064 3.518944 0.000000 39 H 3.437184 4.782526 2.235835 0.000000 40 H 1.070015 2.760141 2.230292 4.403618 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7152871 0.4430449 0.3103872 Leave Link 202 at Thu May 7 16:14:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:14:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 547.905142517 ECS= 6.115986701 EG= 0.745078362 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 554.766207580 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.2060590885 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 Leave Link 301 at Thu May 7 16:14:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:14:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:14:15 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 16:14:15 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.263919588595172 DIIS: error= 2.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.263919588595172 IErMin= 1 ErrMin= 2.96D-03 ErrMax= 2.96D-03 EMaxC= 1.00D-01 BMatC= 6.28D-04 BMatP= 6.28D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.91D-04 MaxDP=1.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.261446444927060 Delta-E= -0.002473143668 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.261446444927060 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 6.28D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.547D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D+00 0.154D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=7.27D-03 DE=-2.47D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.260796007009049 Delta-E= -0.000650437918 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.260796007009049 IErMin= 3 ErrMin= 2.66D-04 ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 6.14D-06 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.242D+00-0.832D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.241D+00-0.830D+00 0.159D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.17D-03 DE=-6.50D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.260743680081987 Delta-E= -0.000052326927 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.260743680081987 IErMin= 4 ErrMin= 6.70D-05 ErrMax= 6.70D-05 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 6.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.843D-01-0.319D+00 0.125D+01 Coeff: -0.193D-01 0.843D-01-0.319D+00 0.125D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=4.83D-04 DE=-5.23D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.260739629127443 Delta-E= -0.000004050955 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.260739629127443 IErMin= 5 ErrMin= 4.22D-05 ErrMax= 4.22D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.632D-01-0.664D-01-0.510D+00 0.153D+01 Coeff: -0.195D-01 0.632D-01-0.664D-01-0.510D+00 0.153D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=5.21D-04 DE=-4.05D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.260737771726440 Delta-E= -0.000001857401 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.260737771726440 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 4.73D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01-0.547D-01 0.999D-01 0.402D-01-0.743D+00 0.164D+01 Coeff: 0.158D-01-0.547D-01 0.999D-01 0.402D-01-0.743D+00 0.164D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=4.45D-04 DE=-1.86D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.260736635736180 Delta-E= -0.000001135990 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.260736635736180 IErMin= 7 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 4.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.393D-03 0.474D-03 0.266D-01-0.281D-01-0.817D+00 Coeff-Com: 0.182D+01 Coeff: -0.157D-03 0.393D-03 0.474D-03 0.266D-01-0.281D-01-0.817D+00 Coeff: 0.182D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=4.92D-04 DE=-1.14D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.260735652317294 Delta-E= -0.000000983419 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.260735652317294 IErMin= 8 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.371D-02-0.396D-02-0.132D-01 0.778D-01-0.205D+00 Coeff-Com: -0.430D+00 0.157D+01 Coeff: -0.123D-02 0.371D-02-0.396D-02-0.132D-01 0.778D-01-0.205D+00 Coeff: -0.430D+00 0.157D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=4.23D-04 DE=-9.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.260734998347971 Delta-E= -0.000000653969 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.260734998347971 IErMin= 9 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.565D-02-0.650D-02-0.291D-01 0.121D+00-0.130D+00 Coeff-Com: -0.270D+00-0.235D+00 0.155D+01 Coeff: -0.178D-02 0.565D-02-0.650D-02-0.291D-01 0.121D+00-0.130D+00 Coeff: -0.270D+00-0.235D+00 0.155D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=4.34D-04 DE=-6.54D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.260734524444274 Delta-E= -0.000000473904 Rises=F Damp=F DIIS: error= 7.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.260734524444274 IErMin=10 ErrMin= 7.38D-06 ErrMax= 7.38D-06 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-03 0.832D-03 0.383D-02-0.387D-01 0.757D-01-0.378D-01 Coeff-Com: 0.133D+00-0.622D+00 0.170D+00 0.132D+01 Coeff: -0.422D-03 0.832D-03 0.383D-02-0.387D-01 0.757D-01-0.378D-01 Coeff: 0.133D+00-0.622D+00 0.170D+00 0.132D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.02D-04 DE=-4.74D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.260734298174612 Delta-E= -0.000000226270 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.260734298174612 IErMin=11 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 9.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-03 0.148D-02-0.216D-02 0.699D-03-0.109D-02-0.113D-02 Coeff-Com: 0.909D-01-0.129D+00-0.417D+00 0.114D+00 0.134D+01 Coeff: -0.447D-03 0.148D-02-0.216D-02 0.699D-03-0.109D-02-0.113D-02 Coeff: 0.909D-01-0.129D+00-0.417D+00 0.114D+00 0.134D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.91D-04 DE=-2.26D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.260734190559333 Delta-E= -0.000000107615 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.260734190559333 IErMin=12 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 4.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03 0.693D-03 0.356D-04-0.506D-02 0.444D-02-0.280D-01 Coeff-Com: 0.163D+00-0.156D+00-0.657D-01-0.242D+00 0.395D+00 0.934D+00 Coeff: -0.213D-03 0.693D-03 0.356D-04-0.506D-02 0.444D-02-0.280D-01 Coeff: 0.163D+00-0.156D+00-0.657D-01-0.242D+00 0.395D+00 0.934D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=8.19D-05 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.260734169424040 Delta-E= -0.000000021135 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.260734169424040 IErMin=13 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04-0.471D-05-0.493D-03 0.616D-02-0.137D-01 0.376D-04 Coeff-Com: -0.192D-01 0.418D-01 0.515D-02 0.410D-02-0.205D+00-0.106D+00 Coeff-Com: 0.129D+01 Coeff: -0.112D-04-0.471D-05-0.493D-03 0.616D-02-0.137D-01 0.376D-04 Coeff: -0.192D-01 0.418D-01 0.515D-02 0.410D-02-0.205D+00-0.106D+00 Coeff: 0.129D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=7.38D-05 DE=-2.11D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.260734164419205 Delta-E= -0.000000005005 Rises=F Damp=F DIIS: error= 9.91D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.260734164419205 IErMin=14 ErrMin= 9.91D-07 ErrMax= 9.91D-07 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.387D-03-0.952D-03 0.335D-02-0.537D-02-0.225D-02 Coeff-Com: 0.746D-02 0.550D-02 0.528D-02-0.143D-01-0.520D-01-0.126D+00 Coeff-Com: 0.362D+00 0.817D+00 Coeff: -0.113D-03 0.387D-03-0.952D-03 0.335D-02-0.537D-02-0.225D-02 Coeff: 0.746D-02 0.550D-02 0.528D-02-0.143D-01-0.520D-01-0.126D+00 Coeff: 0.362D+00 0.817D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=9.84D-06 DE=-5.00D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.260734163796087 Delta-E= -0.000000000623 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.260734163796087 IErMin=15 ErrMin= 3.52D-07 ErrMax= 3.52D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.148D-04-0.167D-03 0.174D-02-0.400D-02 0.253D-02 Coeff-Com: -0.138D-02 0.225D-02 0.281D-02 0.206D-03 0.224D-01 0.251D-01 Coeff-Com: -0.204D+00-0.185D+00 0.134D+01 Coeff: -0.117D-05 0.148D-04-0.167D-03 0.174D-02-0.400D-02 0.253D-02 Coeff: -0.138D-02 0.225D-02 0.281D-02 0.206D-03 0.224D-01 0.251D-01 Coeff: -0.204D+00-0.185D+00 0.134D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=4.15D-06 DE=-6.23D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.260734163683537 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.260734163683537 IErMin=16 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-04 0.231D-03-0.451D-03 0.445D-03 0.337D-03-0.933D-03 Coeff-Com: 0.278D-02-0.198D-02-0.139D-02-0.151D-02-0.904D-02-0.108D-01 Coeff-Com: 0.800D-01 0.998D-01-0.867D+00 0.171D+01 Coeff: -0.681D-04 0.231D-03-0.451D-03 0.445D-03 0.337D-03-0.933D-03 Coeff: 0.278D-02-0.198D-02-0.139D-02-0.151D-02-0.904D-02-0.108D-01 Coeff: 0.800D-01 0.998D-01-0.867D+00 0.171D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.03D-06 DE=-1.13D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.260734163656935 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.260734163656935 IErMin=17 ErrMin= 6.99D-08 ErrMax= 6.99D-08 EMaxC= 1.00D-01 BMatC= 3.53D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-05 0.101D-04-0.495D-04 0.379D-03-0.845D-03 0.116D-02 Coeff-Com: -0.116D-02 0.397D-03 0.836D-04 0.450D-03 0.164D-02 0.396D-02 Coeff-Com: -0.231D-01-0.272D-01 0.295D+00-0.895D+00 0.164D+01 Coeff: -0.249D-05 0.101D-04-0.495D-04 0.379D-03-0.845D-03 0.116D-02 Coeff: -0.116D-02 0.397D-03 0.836D-04 0.450D-03 0.164D-02 0.396D-02 Coeff: -0.231D-01-0.272D-01 0.295D+00-0.895D+00 0.164D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.35D-06 DE=-2.66D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.260734163655229 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.260734163655229 IErMin=18 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 6.32D-14 BMatP= 3.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-05 0.261D-04-0.488D-04 0.212D-04 0.119D-03-0.185D-03 Coeff-Com: 0.120D-03-0.510D-04-0.263D-03 0.722D-04-0.357D-04 0.168D-03 Coeff-Com: 0.425D-03 0.234D-03-0.125D-01 0.101D+00-0.590D+00 0.150D+01 Coeff: -0.764D-05 0.261D-04-0.488D-04 0.212D-04 0.119D-03-0.185D-03 Coeff: 0.120D-03-0.510D-04-0.263D-03 0.722D-04-0.357D-04 0.168D-03 Coeff: 0.425D-03 0.234D-03-0.125D-01 0.101D+00-0.590D+00 0.150D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=5.55D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.260734163652273 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.65D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.260734163652273 IErMin=19 ErrMin= 8.65D-09 ErrMax= 8.65D-09 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 6.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.67D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.78D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.140D-04 0.605D-04-0.153D-04-0.153D-04-0.381D-04-0.273D-04 Coeff-Com: -0.127D-04-0.567D-04 0.283D-03 0.617D-03-0.385D-02 0.174D-01 Coeff-Com: -0.253D-01-0.304D+00 0.131D+01 Coeff: -0.140D-04 0.605D-04-0.153D-04-0.153D-04-0.381D-04-0.273D-04 Coeff: -0.127D-04-0.567D-04 0.283D-03 0.617D-03-0.385D-02 0.174D-01 Coeff: -0.253D-01-0.304D+00 0.131D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.91D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.260734163651250 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.48D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.260734163651250 IErMin=16 ErrMin= 2.48D-09 ErrMax= 2.48D-09 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 1.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.20D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.327D-05 0.228D-05-0.969D-05-0.771D-05 0.314D-05-0.490D-04 Coeff-Com: -0.711D-05 0.218D-03 0.158D-03-0.221D-02 0.512D-02 0.696D-02 Coeff-Com: -0.220D-01-0.270D+00 0.128D+01 Coeff: 0.327D-05 0.228D-05-0.969D-05-0.771D-05 0.314D-05-0.490D-04 Coeff: -0.711D-05 0.218D-03 0.158D-03-0.221D-02 0.512D-02 0.696D-02 Coeff: -0.220D-01-0.270D+00 0.128D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=6.53D-08 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=4.46D-09 MaxDP=6.53D-08 DE=-1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.260734163651 A.U. after 21 cycles Convg = 0.4459D-08 -V/T = 1.0018 KE=-1.431033539140D+02 PE=-1.082570306762D+03 EE= 5.837283357510D+02 Leave Link 502 at Thu May 7 16:14:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:14:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:14:16 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8120794497 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:14:16 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.880D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:14:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:14:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.791984301989 Leave Link 401 at Thu May 7 16:14:17 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:14:22 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000342 CU -0.000658 UV -0.000544 TOTAL -230.495632 ITN= 1 MaxIt= 64 E= -230.4940875998 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4957189393 DE=-1.63D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4958902454 DE=-1.71D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4959058344 DE=-1.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4958830293 DE= 2.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4958646412 DE= 1.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4958526421 DE= 1.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4958451325 DE= 7.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4958406877 DE= 4.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4958380478 DE= 2.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4958365282 DE= 1.52D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4958356554 DE= 8.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4958351656 DE= 4.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4958348941 DE= 2.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4958347478 DE= 1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4958346715 DE= 7.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4958346338 DE= 3.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4958346170 DE= 1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4958346110 DE= 5.98D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5086592693 ( 2) 0.8334164 ( 5)-0.2781878 ( 8) 0.2394148 ( 24)-0.1708172 ( 51) 0.1492404 ( 79)-0.1445070 ( 35) 0.1184601 ( 90)-0.1095604 ( 28) 0.1011412 ( 61)-0.1009062 ( 38) 0.0715791 ( 107)-0.0679029 ( 16)-0.0648154 ( 63) 0.0619327 ( 36)-0.0531212 ( 59)-0.0529099 ( 46) 0.0518404 ( 42) 0.0516328 ( 112) 0.0431440 ( 37)-0.0387911 ( 47)-0.0383556 ( 150)-0.0373212 ( 4)-0.0371131 ( 43)-0.0348021 ( 125)-0.0324837 ( 126) 0.0321351 ( 53) 0.0285567 ( 58)-0.0263050 ( 105)-0.0261262 ( 134)-0.0256789 ( 174) 0.0255481 ( 128) 0.0253044 ( 62)-0.0250898 ( 120)-0.0247530 ( 170) 0.0240713 ( 52) 0.0221961 ( 132)-0.0208053 ( 48)-0.0198469 ( 64) 0.0194296 ( 153) 0.0190399 ( 129)-0.0175621 ( 33) 0.0169744 ( 172) 0.0168265 ( 165) 0.0161238 ( 136)-0.0151920 ( 76) 0.0150653 ( 137) 0.0143431 ( 145)-0.0138875 ( 116)-0.0133436 ( 144)-0.0121390 ( ( 2) EIGENVALUE -230.4958346104 ( 3) 0.7750281 ( 7) 0.2731418 ( 26) 0.2668353 ( 14)-0.2472928 ( 29)-0.2206987 ( 12)-0.1944107 ( 55) 0.1531634 ( 110)-0.0910636 ( 44)-0.0875694 ( 57)-0.0791789 ( 60) 0.0775458 ( 13) 0.0760216 ( 21)-0.0674297 ( 34) 0.0624511 ( 66) 0.0612943 ( 119) 0.0498088 ( 75)-0.0492777 ( 88) 0.0475911 ( 40)-0.0473460 ( 124)-0.0433982 ( 130)-0.0431425 ( 146) 0.0409260 ( 157) 0.0401314 ( 50) 0.0371651 ( 22)-0.0332465 ( 85)-0.0311642 ( 103) 0.0295309 ( 158) 0.0289668 ( 72) 0.0287429 ( 97)-0.0286534 ( 74) 0.0278694 ( 108)-0.0275506 ( 10) 0.0266597 ( 122)-0.0258019 ( 30) 0.0249509 ( 92) 0.0247620 ( 100)-0.0243533 ( 143)-0.0238103 ( 98)-0.0237029 ( 141)-0.0232291 ( 67)-0.0202629 ( 56) 0.0201725 ( 27) 0.0196422 ( 17)-0.0178037 ( 83) 0.0170931 ( 149)-0.0170462 ( 8)-0.0166657 ( 117) 0.0166040 ( 19) 0.0161819 ( 68) 0.0148782 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172095D+01 2 0.342243D-02 0.190815D+01 3 0.392831D+00 0.496472D-01 0.281251D+00 4 0.907559D-02 0.137127D-02 0.593378D-02 0.162731D+01 5 -0.139283D-01 0.220142D-02 0.979226D-02 0.473890D+00 0.367368D+00 6 -0.553957D-01 -0.257174D-02 0.285771D-01 0.108983D-03 -0.569523D-03 6 6 0.949728D-01 Density Matrix for State 1 1 2 3 4 5 1 0.179957D+01 2 -0.342253D-02 0.189347D+01 3 -0.392832D+00 -0.496467D-01 0.102605D+01 4 -0.907606D-02 -0.137074D-02 -0.593374D-02 0.935977D+00 5 0.139293D-01 -0.220122D-02 -0.979316D-02 -0.473890D+00 0.233789D+00 6 0.553956D-01 0.257150D-02 -0.285771D-01 -0.108587D-03 0.569514D-03 6 6 0.111146D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.176026D+01 2 -0.472753D-07 0.190081D+01 3 -0.815054D-06 0.228158D-06 0.653649D+00 4 -0.234915D-06 0.262508D-06 0.205516D-07 0.128164D+01 5 0.500933D-06 0.993021D-07 -0.448635D-06 -0.692785D-07 0.300579D+00 6 -0.328988D-07 -0.119375D-06 0.262016D-07 0.198100D-06 -0.405256D-08 6 6 0.103059D+00 MCSCF converged. Leave Link 510 at Thu May 7 16:17:38 2009, MaxMem= 157286400 cpu: 196.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:17:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:17:39 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0128247 Derivative Coupling 0.0000244163 0.0005532655 -0.0006836496 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000161171 0.0019649063 -0.0024949171 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0041548342 0.0324136527 -0.0408503906 -0.0368943267 -0.0402839119 0.0040196980 0.0325143855 0.0024978744 0.0420440861 0.0147463132 0.0077491686 0.0291299863 0.0015841093 0.0027817126 -0.0026897947 -0.0155090671 -0.0290208522 -0.0006233967 -0.0017807865 0.0018933053 -0.0028456665 0.0013098502 0.0189962711 -0.0247945816 -0.0052087755 0.0011081132 0.0004932177 0.0050429300 -0.0006535056 -0.0007045913 Unscaled Gradient Difference -0.0001799529 0.0003073504 0.0003336919 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0028841375 0.0006698671 0.0004077053 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1045117811 -0.0351675874 -0.0200653903 -0.0271757727 0.0856613460 -0.0475272358 -0.0335484172 -0.0255060437 0.0878203755 -0.0029699895 -0.0199132378 -0.0096441516 -0.0166055979 0.0180940886 -0.0090723978 -0.0010904248 -0.0109499741 -0.0154996435 -0.0179291057 -0.0040774390 0.0188182121 -0.0141882417 0.0001986483 0.0014199277 0.0063478145 -0.0042769349 -0.0042180411 0.0057120444 -0.0050400835 -0.0027730524 Gradient of iOther State -0.0017057807 -0.0010965460 -0.0014239102 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0035495121 0.0246999119 0.0162948386 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0312797935 -0.0355123062 -0.0160314641 0.0274780616 0.0481403269 0.0698864906 0.0260781450 0.0875521414 0.0356705524 -0.0325920976 -0.0672432550 -0.0005704488 -0.0017860565 -0.0063114490 0.0010266276 -0.0281496937 -0.0187295776 -0.0723841276 -0.0019011525 -0.0009106322 -0.0076224294 -0.0277200308 -0.0306554613 -0.0254066234 0.0036883039 0.0013715449 -0.0001797328 0.0017809955 -0.0013046977 0.0007402272 Gradient of iVec State. -0.0018857336 -0.0007891956 -0.0010902183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006653746 0.0253697791 0.0167025439 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1357915746 -0.0706798936 -0.0360968545 0.0003022889 0.1338016729 0.0223592549 -0.0074702722 0.0620460977 0.1234909279 -0.0355620871 -0.0871564929 -0.0102146003 -0.0183916544 0.0117826396 -0.0080457702 -0.0292401185 -0.0296795517 -0.0878837712 -0.0198302581 -0.0049880712 0.0111957828 -0.0419082725 -0.0304568130 -0.0239866958 0.0100361184 -0.0029053900 -0.0043977739 0.0074930400 -0.0063447812 -0.0020328253 The angle between DerCp and UGrDif has cos=-0.008 and it is: 1.579 rad or : 90.45 degrees. The length**2 of DerCp is:0.0119 and GrDif is:0.0350 But the length of DerCp is:0.1089 and GrDif is:0.1870 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1089) and UGrDif(L=0.1870) is 90.45 degs Angle of Force (L=0.2936) and UGrDif(L=0.1870) is 38.64 degs Angle of Force (L=0.2936) and DerCp (L=0.1089) is 91.10 degs Projected Gradient of iVec State. -0.0016642229 -0.0011465464 -0.0015234807 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0042023366 0.0246177009 0.0161146655 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077906409 -0.0264161657 -0.0129339771 0.0323230713 0.0273473723 0.0807766483 0.0348116572 0.0934084825 0.0172921632 -0.0314004794 -0.0624665861 0.0026377108 0.0020252036 -0.0103053994 0.0029835367 -0.0284499315 -0.0172764665 -0.0689008178 0.0020907785 0.0000782496 -0.0119785604 -0.0244651332 -0.0300305890 -0.0266019865 0.0020690685 0.0023778579 0.0007915803 0.0006670105 -0.0001879101 0.0013425177 Projected Ivec Gradient: RMS= 0.01674 MAX= 0.09341 Leave Link 1003 at Thu May 7 16:18:44 2009, MaxMem= 157286400 cpu: 64.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.135791575 RMS 0.026805335 Leave Link 716 at Thu May 7 16:18:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:18:47 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 82.686579484 ECS= 1.851355811 EG= 0.239843701 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 84.777778996 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.0622008306 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 Leave Link 301 at Thu May 7 16:18:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:18:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:18:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:18:50 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.333301765645359 DIIS: error= 2.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.333301765645359 IErMin= 1 ErrMin= 2.74D-03 ErrMax= 2.74D-03 EMaxC= 1.00D-01 BMatC= 4.93D-04 BMatP= 4.93D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.58D-03 MaxDP=1.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.331283024405138 Delta-E= -0.002018741240 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.331283024405138 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 4.93D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: -0.568D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.561D+00 0.156D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=7.39D-03 DE=-2.02D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.330719265836365 Delta-E= -0.000563758569 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.330719265836365 IErMin= 3 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.279D+00-0.926D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.923D+00 0.164D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=2.18D-03 DE=-5.64D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.330672607483066 Delta-E= -0.000046658353 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.330672607483066 IErMin= 4 ErrMin= 5.39D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.197D+00-0.476D+00 0.133D+01 Coeff: -0.550D-01 0.197D+00-0.476D+00 0.133D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=4.27D-04 DE=-4.67D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.330669461425629 Delta-E= -0.000003146057 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.330669461425629 IErMin= 5 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 7.65D-08 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.145D-01 0.296D-01-0.640D+00 0.160D+01 Coeff: -0.584D-02 0.145D-01 0.296D-01-0.640D+00 0.160D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.24D-05 MaxDP=4.52D-04 DE=-3.15D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.330667959065423 Delta-E= -0.000001502360 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.330667959065423 IErMin= 6 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 7.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01-0.738D-01 0.104D+00 0.308D+00-0.155D+01 0.219D+01 Coeff: 0.226D-01-0.738D-01 0.104D+00 0.308D+00-0.155D+01 0.219D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.98D-05 MaxDP=5.21D-04 DE=-1.50D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.330666798681094 Delta-E= -0.000001160384 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.330666798681094 IErMin= 7 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.664D-01-0.110D+00-0.265D-01 0.778D+00-0.210D+01 Coeff-Com: 0.241D+01 Coeff: -0.202D-01 0.664D-01-0.110D+00-0.265D-01 0.778D+00-0.210D+01 Coeff: 0.241D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=5.86D-04 DE=-1.16D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.330665887014760 Delta-E= -0.000000911666 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.330665887014760 IErMin= 8 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.961D-02 0.162D-01-0.316D-02-0.192D+00 0.953D+00 Coeff-Com: -0.218D+01 0.241D+01 Coeff: 0.288D-02-0.961D-02 0.162D-01-0.316D-02-0.192D+00 0.953D+00 Coeff: -0.218D+01 0.241D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.66D-05 MaxDP=5.49D-04 DE=-9.12D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.330665352230795 Delta-E= -0.000000534784 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.330665352230795 IErMin= 9 ErrMin= 6.06D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 9.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.435D-02-0.109D-01 0.393D-01-0.480D-01-0.431D-01 Coeff-Com: 0.457D+00-0.141D+01 0.201D+01 Coeff: -0.129D-02 0.435D-02-0.109D-01 0.393D-01-0.480D-01-0.431D-01 Coeff: 0.457D+00-0.141D+01 0.201D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.64D-05 MaxDP=3.68D-04 DE=-5.35D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.330665177573408 Delta-E= -0.000000174657 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.330665177573408 IErMin=10 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.710D-02-0.107D-01 0.603D-02 0.307D-01-0.110D+00 Coeff-Com: 0.154D+00 0.415D-01-0.677D+00 0.156D+01 Coeff: -0.228D-02 0.710D-02-0.107D-01 0.603D-02 0.307D-01-0.110D+00 Coeff: 0.154D+00 0.415D-01-0.677D+00 0.156D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=1.32D-04 DE=-1.75D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.330665154051403 Delta-E= -0.000000023522 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.330665154051403 IErMin=11 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 7.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.123D-02 0.230D-03 0.149D-01-0.559D-01 0.997D-01 Coeff-Com: -0.105D+00 0.336D-01 0.149D+00-0.649D+00 0.151D+01 Coeff: 0.476D-03-0.123D-02 0.230D-03 0.149D-01-0.559D-01 0.997D-01 Coeff: -0.105D+00 0.336D-01 0.149D+00-0.649D+00 0.151D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.09D-06 MaxDP=3.67D-05 DE=-2.35D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.330665151440627 Delta-E= -0.000000002611 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.330665151440627 IErMin=12 ErrMin= 6.20D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.978D-03-0.180D-02 0.526D-02-0.478D-02-0.123D-01 Coeff-Com: 0.330D-01-0.946D-02-0.601D-01 0.222D+00-0.819D+00 0.165D+01 Coeff: -0.322D-03 0.978D-03-0.180D-02 0.526D-02-0.478D-02-0.123D-01 Coeff: 0.330D-01-0.946D-02-0.601D-01 0.222D+00-0.819D+00 0.165D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.04D-05 DE=-2.61D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.330665151025613 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.330665151025613 IErMin=13 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.273D-03 0.210D-03 0.133D-02-0.754D-02 0.181D-01 Coeff-Com: -0.248D-01 0.871D-02 0.322D-01-0.130D+00 0.436D+00-0.118D+01 Coeff-Com: 0.185D+01 Coeff: 0.103D-03-0.273D-03 0.210D-03 0.133D-02-0.754D-02 0.181D-01 Coeff: -0.248D-01 0.871D-02 0.322D-01-0.130D+00 0.436D+00-0.118D+01 Coeff: 0.185D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=5.73D-06 DE=-4.15D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.330665150950892 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.330665150950892 IErMin=14 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 4.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04 0.235D-03-0.335D-03 0.562D-04 0.256D-02-0.806D-02 Coeff-Com: 0.124D-01-0.584D-02-0.138D-01 0.590D-01-0.199D+00 0.582D+00 Coeff-Com: -0.115D+01 0.172D+01 Coeff: -0.792D-04 0.235D-03-0.335D-03 0.562D-04 0.256D-02-0.806D-02 Coeff: 0.124D-01-0.584D-02-0.138D-01 0.590D-01-0.199D+00 0.582D+00 Coeff: -0.115D+01 0.172D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.48D-06 DE=-7.47D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.330665150946061 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.330665150946061 IErMin=15 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04-0.858D-04 0.120D-03 0.305D-04-0.106D-02 0.297D-02 Coeff-Com: -0.433D-02 0.211D-02 0.457D-02-0.201D-01 0.711D-01-0.212D+00 Coeff-Com: 0.437D+00-0.813D+00 0.153D+01 Coeff: 0.289D-04-0.858D-04 0.120D-03 0.305D-04-0.106D-02 0.297D-02 Coeff: -0.433D-02 0.211D-02 0.457D-02-0.201D-01 0.711D-01-0.212D+00 Coeff: 0.437D+00-0.813D+00 0.153D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=1.85D-07 DE=-4.83D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.330665150945933 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.73D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.330665150945933 IErMin=16 ErrMin= 4.73D-09 ErrMax= 4.73D-09 EMaxC= 1.00D-01 BMatC= 1.80D-15 BMatP= 1.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.09D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.126D-05 0.390D-05 0.203D-04-0.119D-04-0.142D-03 0.383D-03 Coeff-Com: -0.282D-03-0.608D-03 0.329D-02-0.134D-01 0.429D-01-0.945D-01 Coeff-Com: 0.207D+00-0.624D+00 0.148D+01 Coeff: -0.126D-05 0.390D-05 0.203D-04-0.119D-04-0.142D-03 0.383D-03 Coeff: -0.282D-03-0.608D-03 0.329D-02-0.134D-01 0.429D-01-0.945D-01 Coeff: 0.207D+00-0.624D+00 0.148D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=4.47D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.34D-09 MaxDP=4.47D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.330665150946 A.U. after 17 cycles Convg = 0.9339D-08 -V/T = 1.0067 KE=-4.906363816847D+01 PE=-1.627174621471D+02 EE= 9.604956463590D+01 Leave Link 502 at Thu May 7 16:18:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:18:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.330665150946 ONIOM: gridpoint 2 method: high system: model energy: -230.495834610387 ONIOM: gridpoint 3 method: low system: real energy: 0.260734163651 ONIOM: extrapolated energy = -230.565765597681 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1093) and UGrDif(L=0.1865) is 90.47 degs Angle of Force (L=0.2909) and UGrDif(L=0.1865) is 38.55 degs Angle of Force (L=0.2909) and DerCp (L=0.1093) is 91.06 degs Conical Intersection: SCoef= 0.13751092 EDif= -0.01282466 (' Scaled Projected Gradient of iVec State. ') -0.0012235038 -0.0007992191 -0.0010665184 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0027416107 0.0178856949 0.0117133149 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0238591599 -0.0247553319 -0.0112244632 0.0285293470 0.0397978870 0.0739263917 0.0298829190 0.0897311417 0.0297944799 -0.0318741216 -0.0653558127 0.0011586567 -0.0003687806 -0.0077109946 0.0016867702 -0.0285580526 -0.0187605789 -0.0711287516 -0.0004830371 -0.0005143129 -0.0092622873 -0.0269771617 -0.0303665768 -0.0267265650 0.0029986868 0.0017590628 0.0001831912 0.0014729341 -0.0009109594 0.0009457809 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:18:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223504 0.000799219 0.001066518 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.002741611 -0.017885695 -0.011713315 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.023859160 0.024755332 0.011224463 32 6 -0.028529347 -0.039797887 -0.073926392 33 6 -0.029882919 -0.089731142 -0.029794480 34 6 0.031874122 0.065355813 -0.001158657 35 1 0.000368781 0.007710995 -0.001686770 36 6 0.028558053 0.018760579 0.071128752 37 1 0.000483037 0.000514313 0.009262287 38 6 0.026977162 0.030366577 0.026726565 39 1 -0.002998687 -0.001759063 -0.000183191 40 1 -0.001472934 0.000910959 -0.000945781 ------------------------------------------------------------------- Cartesian Forces: Max 0.089731142 RMS 0.016712197 Leave Link 716 at Thu May 7 16:18:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087923959 RMS 0.010018827 Search for a local minimum. Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.00520 0.00527 0.00540 0.00567 0.00716 Eigenvalues --- 0.00882 0.01047 0.01075 0.01235 0.01503 Eigenvalues --- 0.01740 0.01917 0.02028 0.02154 0.02192 Eigenvalues --- 0.02854 0.03088 0.03448 0.03671 0.03690 Eigenvalues --- 0.03724 0.03879 0.04149 0.04531 0.04791 Eigenvalues --- 0.04876 0.04911 0.04975 0.04978 0.04980 Eigenvalues --- 0.05035 0.05366 0.05805 0.06050 0.06540 Eigenvalues --- 0.06941 0.07210 0.07590 0.08246 0.08304 Eigenvalues --- 0.08347 0.08352 0.08374 0.08421 0.08422 Eigenvalues --- 0.08595 0.08926 0.09478 0.09997 0.10507 Eigenvalues --- 0.11883 0.12149 0.12199 0.12221 0.12264 Eigenvalues --- 0.12273 0.12549 0.13829 0.14517 0.15379 Eigenvalues --- 0.15724 0.15932 0.16003 0.16202 0.17631 Eigenvalues --- 0.20435 0.21835 0.21889 0.21904 0.21926 Eigenvalues --- 0.22829 0.23955 0.27119 0.29488 0.29911 Eigenvalues --- 0.30077 0.30340 0.30433 0.30567 0.30639 Eigenvalues --- 0.30668 0.30766 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.34584 0.35109 0.36481 Eigenvalues --- 0.36484 0.36490 0.36615 0.38882 0.42520 Eigenvalues --- 0.44879 0.48004 0.64471 2.928591000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 81.17 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.02239557 RMS(Int)= 0.00063086 Iteration 2 RMS(Cart)= 0.00065709 RMS(Int)= 0.00025971 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00025971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.86898 0.00057 0.00000 -0.00317 -0.00316 2.86582 R4 2.81274 0.00129 0.00000 0.00443 0.00445 2.81719 R5 2.12064 0.00000 0.00000 0.00000 0.00000 2.12064 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.86270 -0.00143 0.00000 -0.00395 -0.00393 2.85877 R8 2.12098 0.00000 0.00000 -0.00001 -0.00001 2.12098 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.85422 -0.00266 0.00000 -0.00482 -0.00485 2.84936 R11 2.12534 0.00000 0.00000 0.00000 0.00000 2.12534 R12 2.11990 0.00000 0.00000 0.00000 0.00000 2.11991 R13 2.86321 -0.00153 0.00000 -0.00204 -0.00201 2.86120 R14 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R15 2.11997 0.00000 0.00000 -0.00001 -0.00001 2.11996 R16 2.86220 -0.00301 0.00000 -0.00388 -0.00391 2.85830 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12008 0.00000 0.00000 0.00001 0.00001 2.12009 R19 2.86186 -0.00143 0.00000 -0.00214 -0.00215 2.85972 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.85483 -0.00255 0.00000 -0.00415 -0.00419 2.85064 R23 2.11953 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R25 2.86463 -0.00125 0.00000 -0.00265 -0.00266 2.86197 R26 2.12062 0.00000 0.00000 0.00001 0.00001 2.12063 R27 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 R28 2.87442 0.00085 0.00000 0.00100 0.00096 2.87539 R29 2.12542 0.00000 0.00000 0.00001 0.00001 2.12542 R30 2.12396 0.00000 0.00000 -0.00001 -0.00001 2.12394 R31 2.93769 -0.01729 0.00000 0.01250 0.01253 2.95022 R32 2.82038 -0.03529 0.00000 -0.03327 -0.03302 2.78737 R33 2.84741 -0.04001 0.00000 -0.03155 -0.03132 2.81609 R34 3.18569 -0.08045 0.00000 -0.02385 -0.02382 3.16187 R35 2.03007 -0.00066 0.00000 0.00019 0.00019 2.03026 R36 3.24030 -0.08792 0.00000 0.00017 0.00024 3.24054 R37 2.02824 -0.00066 0.00000 -0.00063 -0.00063 2.02762 R38 2.71285 -0.04655 0.00000 -0.03028 -0.03060 2.68225 R39 2.02145 0.00183 0.00000 0.00061 0.00061 2.02206 R40 2.70810 -0.04415 0.00000 -0.02396 -0.02422 2.68387 R41 2.02204 0.00135 0.00000 -0.00024 -0.00024 2.02179 A1 1.87604 0.00078 0.00000 0.00174 0.00175 1.87778 A2 1.88381 -0.00204 0.00000 -0.00382 -0.00386 1.87995 A3 1.91813 -0.00103 0.00000 -0.00036 -0.00035 1.91778 A4 1.90244 -0.00142 0.00000 0.00152 0.00152 1.90396 A5 1.91199 -0.00260 0.00000 -0.00182 -0.00187 1.91013 A6 1.96896 0.00610 0.00000 0.00272 0.00279 1.97174 A7 1.90263 -0.00024 0.00000 -0.00082 -0.00086 1.90177 A8 1.89157 0.00031 0.00000 0.00461 0.00461 1.89618 A9 1.96382 -0.00012 0.00000 -0.00843 -0.00836 1.95546 A10 1.87439 -0.00002 0.00000 0.00140 0.00140 1.87580 A11 1.92211 0.00079 0.00000 0.00257 0.00257 1.92468 A12 1.90695 -0.00073 0.00000 0.00113 0.00108 1.90804 A13 1.91083 -0.00008 0.00000 -0.00065 -0.00064 1.91018 A14 1.90299 0.00068 0.00000 0.00027 0.00024 1.90323 A15 1.96856 -0.00101 0.00000 0.00042 0.00046 1.96901 A16 1.87015 -0.00016 0.00000 0.00042 0.00042 1.87058 A17 1.90662 0.00007 0.00000 -0.00233 -0.00236 1.90427 A18 1.90210 0.00054 0.00000 0.00189 0.00190 1.90400 A19 1.90721 -0.00069 0.00000 0.00131 0.00128 1.90849 A20 1.90221 0.00085 0.00000 -0.00127 -0.00126 1.90095 A21 1.96633 -0.00023 0.00000 0.00072 0.00076 1.96709 A22 1.86377 -0.00004 0.00000 -0.00067 -0.00066 1.86311 A23 1.92160 -0.00029 0.00000 0.00149 0.00150 1.92309 A24 1.89979 0.00044 0.00000 -0.00172 -0.00174 1.89805 A25 1.90137 0.00235 0.00000 0.00049 0.00050 1.90187 A26 1.93119 0.00150 0.00000 0.00086 0.00091 1.93210 A27 1.95322 -0.00644 0.00000 -0.00129 -0.00140 1.95182 A28 1.85895 -0.00101 0.00000 -0.00166 -0.00167 1.85728 A29 1.89969 0.00266 0.00000 -0.00025 -0.00020 1.89949 A30 1.91668 0.00126 0.00000 0.00180 0.00182 1.91849 A31 1.90600 0.00267 0.00000 0.00125 0.00132 1.90731 A32 1.91414 0.00134 0.00000 0.00103 0.00100 1.91514 A33 1.94674 -0.00660 0.00000 -0.00256 -0.00263 1.94411 A34 1.85848 -0.00103 0.00000 -0.00178 -0.00179 1.85670 A35 1.90680 0.00242 0.00000 0.00181 0.00181 1.90860 A36 1.92945 0.00151 0.00000 0.00032 0.00036 1.92982 A37 1.91557 -0.00029 0.00000 0.00144 0.00146 1.91702 A38 1.90703 0.00041 0.00000 -0.00041 -0.00042 1.90661 A39 1.96171 -0.00020 0.00000 -0.00230 -0.00231 1.95939 A40 1.86640 -0.00003 0.00000 0.00024 0.00024 1.86664 A41 1.90243 -0.00066 0.00000 0.00109 0.00105 1.90348 A42 1.90826 0.00078 0.00000 0.00006 0.00010 1.90837 A43 1.90726 0.00039 0.00000 0.00022 0.00027 1.90753 A44 1.90573 0.00018 0.00000 -0.00020 -0.00025 1.90548 A45 1.96089 -0.00096 0.00000 -0.00008 -0.00008 1.96081 A46 1.87004 -0.00015 0.00000 0.00007 0.00007 1.87012 A47 1.91058 0.00065 0.00000 -0.00015 -0.00016 1.91042 A48 1.90711 -0.00008 0.00000 0.00014 0.00015 1.90726 A49 1.91468 0.00046 0.00000 0.00008 0.00015 1.91484 A50 1.90627 -0.00092 0.00000 -0.00178 -0.00178 1.90449 A51 1.98979 0.00079 0.00000 0.00387 0.00374 1.99354 A52 1.87273 0.00012 0.00000 -0.00047 -0.00049 1.87224 A53 1.89933 -0.00039 0.00000 -0.00178 -0.00179 1.89753 A54 1.87725 -0.00010 0.00000 -0.00015 -0.00006 1.87718 A55 1.88755 -0.00235 0.00000 -0.00781 -0.00773 1.87982 A56 1.90519 -0.00205 0.00000 0.00157 0.00158 1.90677 A57 1.68055 0.00686 0.00000 0.01146 0.01130 1.69185 A58 1.87678 0.00105 0.00000 0.00103 0.00100 1.87778 A59 2.17697 -0.00261 0.00000 -0.00528 -0.00526 2.17171 A60 1.91686 -0.00077 0.00000 0.00020 0.00024 1.91710 A61 1.97264 0.00669 0.00000 0.03145 0.03038 2.00302 A62 1.94086 0.01026 0.00000 0.02833 0.02728 1.96813 A63 1.49888 -0.01865 0.00000 0.01840 0.01791 1.51679 A64 2.07298 0.01000 0.00000 0.01541 0.01509 2.08807 A65 2.19195 -0.01087 0.00000 0.00451 0.00322 2.19517 A66 2.00871 0.00059 0.00000 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0.00534 0.00534 0.90721 D63 3.02059 -0.00129 0.00000 0.00532 0.00530 3.02589 D64 3.01711 0.00014 0.00000 0.00417 0.00419 3.02129 D65 -1.22580 0.00029 0.00000 0.00427 0.00429 -1.22151 D66 0.89292 -0.00033 0.00000 0.00425 0.00425 0.89717 D67 0.98251 0.00011 0.00000 0.00322 0.00324 0.98575 D68 3.02279 0.00026 0.00000 0.00332 0.00334 3.02613 D69 -1.14168 -0.00036 0.00000 0.00331 0.00331 -1.13837 D70 0.48476 0.00053 0.00000 0.00352 0.00358 0.48834 D71 2.53283 0.00040 0.00000 0.00196 0.00204 2.53487 D72 -1.65015 0.00013 0.00000 0.00305 0.00316 -1.64699 D73 -1.63754 0.00021 0.00000 0.00340 0.00340 -1.63414 D74 0.41054 0.00008 0.00000 0.00184 0.00186 0.41240 D75 2.51074 -0.00018 0.00000 0.00293 0.00298 2.51372 D76 2.60269 0.00007 0.00000 0.00332 0.00332 2.60601 D77 -1.63242 -0.00007 0.00000 0.00176 0.00177 -1.63065 D78 0.46778 -0.00033 0.00000 0.00285 0.00289 0.47067 D79 3.06689 0.00135 0.00000 0.00007 0.00007 3.06697 D80 -1.17932 0.00019 0.00000 -0.00218 -0.00216 -1.18147 D81 0.80250 0.00172 0.00000 0.00335 0.00342 0.80592 D82 0.92358 0.00051 0.00000 -0.00138 -0.00138 0.92221 D83 2.96056 -0.00066 0.00000 -0.00363 -0.00360 2.95696 D84 -1.34081 0.00088 0.00000 0.00190 0.00197 -1.33883 D85 -1.09990 0.00062 0.00000 0.00018 0.00016 -1.09974 D86 0.93708 -0.00055 0.00000 -0.00207 -0.00207 0.93501 D87 2.91889 0.00099 0.00000 0.00346 0.00351 2.92241 D88 1.87733 0.00770 0.00000 -0.04902 -0.04928 1.82805 D89 -2.75385 -0.00652 0.00000 -0.00125 -0.00101 -2.75486 D90 -0.16887 0.00628 0.00000 -0.04584 -0.04606 -0.21493 D91 1.48313 -0.00794 0.00000 0.00192 0.00222 1.48535 D92 -2.43364 0.00825 0.00000 -0.04222 -0.04248 -2.47612 D93 -0.78164 -0.00597 0.00000 0.00555 0.00579 -0.77585 D94 -3.10288 0.00596 0.00000 0.01520 0.01548 -3.08740 D95 -0.11693 0.00394 0.00000 0.10002 0.10044 -0.01649 D96 1.23762 0.00217 0.00000 -0.02635 -0.02615 1.21147 D97 -2.05962 0.00015 0.00000 0.05847 0.05881 -2.00081 D98 3.06918 -0.00387 0.00000 -0.01178 -0.01186 3.05732 D99 0.09035 -0.00236 0.00000 -0.11498 -0.11535 -0.02500 D100 -1.23969 -0.00307 0.00000 0.03174 0.03161 -1.20808 D101 2.06466 -0.00156 0.00000 -0.07146 -0.07187 1.99279 D102 -0.76936 -0.00788 0.00000 0.01602 0.01597 -0.75339 D103 2.28606 -0.00442 0.00000 -0.01571 -0.01571 2.27036 D104 2.51188 -0.00494 0.00000 -0.06103 -0.06067 2.45121 D105 -0.71588 -0.00149 0.00000 -0.09276 -0.09235 -0.80823 D106 0.79014 0.00831 0.00000 -0.02176 -0.02159 0.76854 D107 -2.34077 0.00498 0.00000 0.00356 0.00356 -2.33720 D108 -2.49533 0.00546 0.00000 0.07060 0.07029 -2.42504 D109 0.65695 0.00213 0.00000 0.09593 0.09545 0.75240 D110 3.09864 0.00217 0.00000 0.01038 0.01031 3.10895 D111 0.01022 -0.00289 0.00000 -0.00006 -0.00010 0.01012 D112 0.05110 -0.00177 0.00000 0.04580 0.04596 0.09706 D113 -3.03732 -0.00684 0.00000 0.03536 0.03555 -3.00177 D114 -3.11334 -0.00160 0.00000 -0.00890 -0.00893 -3.12226 D115 -0.02479 0.00347 0.00000 0.00157 0.00151 -0.02328 D116 0.01681 0.00197 0.00000 -0.03616 -0.03636 -0.01955 D117 3.10536 0.00703 0.00000 -0.02569 -0.02593 3.07943 Item Value Threshold Converged? Maximum Force 0.087924 0.000450 NO RMS Force 0.010019 0.000300 NO Maximum Displacement 0.155323 0.001800 NO RMS Displacement 0.022424 0.001200 NO Predicted change in Energy=-5.318850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:18:51 2009, MaxMem= 157286400 cpu: 0.3 (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 2.403108 4.469187 1.279397 2 1 0 2.003756 3.652202 1.940030 3 1 0 1.528174 4.933911 0.746944 4 6 0 3.322207 3.828336 0.257425 5 1 0 3.596636 4.593186 -0.516535 6 1 0 2.761971 3.007174 -0.263970 7 6 0 4.569378 3.256865 0.895028 8 1 0 4.351813 2.982763 1.961449 9 1 0 4.853199 2.311989 0.361463 10 6 0 5.734966 4.212705 0.859064 11 1 0 5.422095 5.198651 1.300579 12 1 0 6.010438 4.410233 -0.210305 13 6 0 6.951783 3.678108 1.584325 14 1 0 7.508121 2.984616 0.900772 15 1 0 6.646406 3.068002 2.474849 16 6 0 7.882793 4.789385 2.015695 17 1 0 8.918570 4.377656 2.139315 18 1 0 7.945256 5.565917 1.208378 19 6 0 7.431893 5.412428 3.318987 20 1 0 6.309648 5.384447 3.387252 21 1 0 7.826882 4.804909 4.175295 22 6 0 7.898702 6.839752 3.461804 23 1 0 9.018580 6.859243 3.520888 24 1 0 7.605560 7.417002 2.544971 25 6 0 7.317051 7.516078 4.685706 26 1 0 7.099344 6.748457 5.474803 27 1 0 8.077207 8.224367 5.110501 28 6 0 6.048697 8.312023 4.415551 29 1 0 5.670289 8.697746 5.401976 30 1 0 6.298806 9.201957 3.776246 31 6 0 5.325561 7.228182 3.555506 32 6 0 4.235569 6.515703 4.248287 33 6 0 4.276321 7.802752 2.666865 34 6 0 3.429788 5.275184 3.466377 35 1 0 3.928293 6.674572 5.265446 36 6 0 3.478360 6.756374 1.567334 37 1 0 3.983612 8.832447 2.593995 38 6 0 3.085783 5.503256 2.108327 39 1 0 3.322231 4.351867 3.996356 40 1 0 3.350224 7.073726 0.553664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124002 0.000000 3 H 1.124715 1.814500 0.000000 4 C 1.516528 2.144877 2.163441 0.000000 5 H 2.159921 3.075294 2.447654 1.122195 0.000000 6 H 2.155979 2.418382 2.501303 1.122508 1.809942 7 C 2.512009 2.798345 3.476109 1.512796 2.173589 8 H 2.544032 2.441717 3.640733 2.163049 3.050272 9 H 3.391025 3.522410 4.251925 2.157330 2.748399 10 C 3.368047 3.924867 4.269638 2.516171 2.570894 11 H 3.105938 3.805975 3.941982 2.715780 2.645901 12 H 3.903270 4.609995 4.613161 2.789976 2.440018 13 C 4.627012 4.960865 5.629724 3.867436 4.063004 14 H 5.329959 5.641256 6.291516 4.318291 4.460490 15 H 4.625797 4.709726 5.715205 4.067601 4.536040 16 C 5.538196 5.988488 6.481651 4.981373 4.982151 17 H 6.572601 6.955620 7.540959 5.929801 5.951720 18 H 5.650068 6.284827 6.464619 5.029522 4.778287 19 C 5.508022 5.870655 6.457420 5.363956 5.485579 20 H 4.532307 4.861670 5.480575 4.598054 4.819345 21 H 6.157618 6.343023 7.172444 6.049422 6.320845 22 C 6.370560 6.872166 7.182362 6.346730 6.275509 23 H 7.382487 7.873499 8.216316 7.230854 7.129746 24 H 6.112021 6.776421 6.806854 6.038088 5.780850 25 C 6.710687 7.120350 7.462743 7.011982 7.031934 26 H 6.697099 6.931554 7.528822 7.072122 7.267069 27 H 7.808593 8.236710 8.529804 8.092432 8.057575 28 C 6.155743 6.648585 6.730932 6.695312 6.645888 29 H 6.749136 7.133446 7.279621 7.462643 7.495079 30 H 6.618900 7.253890 7.081795 7.079410 6.853499 31 C 4.618816 5.141186 5.250891 5.142929 5.149165 32 C 4.044806 4.302172 4.700155 4.897260 5.177629 33 C 4.067757 4.787474 4.412330 4.744651 4.571358 34 C 2.546877 2.645255 3.335853 3.521692 4.044323 35 H 4.804009 4.888451 5.404381 5.792122 6.154142 36 C 2.543679 3.456768 2.792425 3.211487 3.005974 37 H 4.823298 5.584124 4.963805 5.562207 5.272236 38 C 1.490795 2.150699 2.145614 2.507407 2.824729 39 H 2.870613 2.540942 3.757139 3.775406 4.527662 40 H 2.864846 3.929607 2.817096 3.259002 2.712770 6 7 8 9 10 6 H 0.000000 7 C 2.161560 0.000000 8 H 2.735084 1.122372 0.000000 9 H 2.290783 1.121623 1.805901 0.000000 10 C 3.399002 1.507819 2.154326 2.153564 0.000000 11 H 3.785056 2.159197 2.548022 3.088430 1.124684 12 H 3.538926 2.151435 3.083054 2.463483 1.121808 13 C 4.628270 2.515638 2.717641 2.786705 1.514081 14 H 4.887031 2.951333 3.329762 2.791395 2.157318 15 H 4.753280 2.616400 2.352871 2.872898 2.179869 16 C 5.881834 3.818800 3.966692 4.248813 2.506694 17 H 6.749646 4.660461 4.778350 4.894382 3.435343 18 H 5.965017 4.102008 4.489169 4.567946 2.615070 19 C 6.358538 4.326202 4.151274 5.000933 3.220267 20 H 5.618618 3.710300 3.410883 4.551554 2.845167 21 H 6.970815 4.875236 4.505268 5.440841 3.965376 22 C 7.413236 5.523569 5.450491 6.275973 4.284552 23 H 8.264911 6.298227 6.263997 6.928916 4.987143 24 H 7.127208 5.408091 5.530809 6.197124 4.075405 25 C 8.098041 6.329284 6.063428 7.200846 5.297023 26 H 8.108238 6.290173 5.837212 7.132577 5.440277 27 H 9.184540 7.399402 7.160272 8.240376 6.297161 28 C 7.800123 6.335384 6.107622 7.339295 5.436123 29 H 8.540718 7.150368 6.799753 8.176325 6.384185 30 H 8.198042 6.829089 6.764809 7.824460 5.806936 31 C 6.243181 4.839557 4.638188 5.881666 4.065897 32 C 5.902689 4.687835 4.210084 5.758479 4.363350 33 C 5.820706 4.887778 4.871920 5.982988 4.276006 34 C 4.416485 3.461808 2.893119 4.521848 3.638789 35 H 6.736807 5.585003 4.972446 6.628471 5.361069 36 C 4.233603 3.726778 3.893377 4.805920 3.473351 37 H 6.602589 5.858048 5.895294 6.946708 5.236339 38 C 3.458768 2.952866 2.824410 4.044685 3.200680 39 H 4.502497 3.517477 2.659951 4.440430 3.960209 40 H 4.189441 4.021354 4.440835 4.997001 3.737072 11 12 13 14 15 11 H 0.000000 12 H 1.802920 0.000000 13 C 2.175434 2.154724 0.000000 14 H 3.068111 2.347324 1.121467 0.000000 15 H 2.723512 3.068565 1.121837 1.796448 0.000000 16 C 2.594981 2.933350 1.512546 2.154211 2.168557 17 H 3.688204 3.738851 2.160007 2.337502 2.643957 18 H 2.551417 2.663041 2.166137 2.636063 3.087158 19 C 2.856389 3.934568 2.499485 3.427514 2.612642 20 H 2.275187 3.739122 2.564075 3.657610 2.512331 21 H 3.768558 4.763268 2.957804 3.759997 2.702201 22 C 3.673920 4.790875 3.797048 4.644730 4.094927 23 H 4.541150 5.382227 4.259289 4.915204 4.592920 24 H 3.352180 4.379111 3.915302 4.728523 4.454065 25 C 4.518895 5.943435 4.947929 5.907316 5.012288 26 H 4.758068 6.242872 4.958290 5.937622 4.769762 27 H 5.542570 6.865138 5.862505 6.745418 5.965061 28 C 4.448457 6.051774 5.504959 6.547126 5.623463 29 H 5.396918 7.070796 6.435328 7.501888 6.419883 30 H 4.787902 6.239900 5.978612 6.956014 6.280117 31 C 3.035294 4.753022 4.374149 5.460681 4.496616 32 C 3.439688 5.240439 4.746205 5.863790 4.565508 33 C 3.156086 4.774353 5.034152 6.064491 5.298305 34 C 2.943778 4.574482 4.300840 5.334963 4.025098 35 H 4.486642 6.280637 5.627694 6.743984 5.308759 36 C 2.505147 3.882756 4.641194 5.559625 4.946128 37 H 4.116629 5.614988 6.032967 7.034650 6.350866 38 C 2.490702 3.889005 4.307169 5.230565 4.329300 39 H 3.520467 4.992581 4.409705 5.382722 3.874717 40 H 2.892479 3.841169 5.056057 5.842038 5.531870 16 17 18 19 20 16 C 0.000000 17 H 1.121444 0.000000 18 H 1.121902 1.796092 0.000000 19 C 1.513296 2.161617 2.177561 0.000000 20 H 2.170266 3.062262 2.730502 1.124667 0.000000 21 H 2.160380 2.349371 3.065248 1.121767 1.805236 22 C 2.509081 2.975067 2.588967 1.508496 2.156053 23 H 2.799987 2.842010 2.858744 2.156760 3.087263 24 H 2.694691 3.335592 2.308330 2.155824 2.553449 25 C 3.857963 4.347259 4.036035 2.511265 2.691597 26 H 4.051812 4.478366 4.507366 2.557949 2.615724 27 H 4.627604 4.932851 4.723487 3.396020 3.762844 28 C 4.640280 5.375561 4.628606 3.394603 3.113871 29 H 5.624710 6.313435 5.707021 4.270293 3.930119 30 H 5.007928 5.728576 4.746107 3.981645 3.837292 31 C 3.854631 4.800084 3.890364 2.790974 2.096686 32 C 4.611603 5.563228 4.889266 3.506750 2.514542 33 C 4.744581 5.793105 4.537808 4.012050 3.240613 34 C 4.708475 5.717812 5.056930 4.007169 2.883018 35 H 5.454621 6.320711 5.815919 4.202014 3.295889 36 C 4.844492 5.965010 4.636723 4.528233 3.634621 37 H 5.646627 6.663761 5.318343 4.910477 4.234194 38 C 4.850722 5.940483 4.942501 4.512496 3.470313 39 H 4.991309 5.896463 5.533453 4.298015 3.218989 40 H 5.282038 6.386670 4.880211 5.202589 4.431825 21 22 23 24 25 21 H 0.000000 22 C 2.157501 0.000000 23 H 2.463469 1.121604 0.000000 24 H 3.087065 1.122379 1.805584 0.000000 25 C 2.805509 1.514487 2.164124 2.162360 0.000000 26 H 2.448553 2.167826 2.741080 3.047478 1.122191 27 H 3.553866 2.160376 2.297089 2.730611 1.122480 28 C 3.939481 2.549458 3.425083 2.593059 1.521589 29 H 4.616256 3.490306 4.257891 3.680769 2.149700 30 H 4.672075 2.870289 3.598706 2.531740 2.169361 31 C 3.537371 2.603980 3.711563 2.501046 2.307870 32 C 3.978652 3.760599 4.850187 3.882070 3.269192 33 C 4.885582 3.831573 4.910050 3.353729 3.661140 34 C 4.478634 4.734880 5.809200 4.782619 4.649643 35 H 4.459043 4.364007 5.384107 4.634057 3.539479 36 C 5.433168 4.809927 5.875456 4.292550 5.003693 37 H 5.787253 4.477930 5.486672 3.889010 4.149687 38 C 5.219010 5.175164 6.247568 4.927623 5.347707 39 H 4.530910 5.236354 6.241906 5.463376 5.142569 40 H 6.189039 5.403765 6.401615 4.710735 5.745012 26 27 28 29 30 26 H 0.000000 27 H 1.807551 0.000000 28 C 2.161160 2.146040 0.000000 29 H 2.418105 2.470283 1.124726 0.000000 30 H 3.089599 2.428710 1.123943 1.814459 0.000000 31 C 2.657092 3.313902 1.561190 2.384933 2.211723 32 C 3.124055 4.291983 2.557768 2.854948 3.419902 33 C 4.118922 4.538265 2.541374 3.197654 2.697952 34 C 4.435082 5.744504 4.120923 4.525518 4.873072 35 H 3.178813 4.431632 2.810638 2.673280 3.771568 36 C 5.327279 5.988190 4.139929 4.824723 4.337635 37 H 4.727563 4.843561 2.802407 3.278381 2.625714 38 C 5.384455 6.428982 4.689490 5.266171 5.175506 39 H 4.711266 6.232765 4.826197 5.135738 5.694894 40 H 6.195103 6.665816 4.871274 5.614826 4.858861 31 32 33 34 35 31 C 0.000000 32 C 1.475010 0.000000 33 C 1.490208 2.039376 0.000000 34 C 2.723252 1.673187 2.782883 0.000000 35 H 2.276563 1.074370 2.854214 2.333119 0.000000 36 C 2.754557 2.796212 1.714822 2.408868 3.726280 37 H 2.301955 2.857879 1.072968 3.704308 3.434551 38 C 3.175895 2.631823 2.648967 1.419386 3.471197 39 H 3.532827 2.362169 3.819220 1.070028 2.715300 40 H 3.596786 3.839983 2.419659 3.424176 4.763862 36 37 38 39 40 36 C 0.000000 37 H 2.370526 0.000000 38 C 1.420244 3.482167 0.000000 39 H 3.421429 4.741270 2.224019 0.000000 40 H 1.069887 2.767170 2.225597 4.388784 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7209102 0.4438594 0.3113290 Leave Link 202 at Thu May 7 16:18:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:18:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 548.828790427 ECS= 6.162355941 EG= 0.741666134 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 555.732812502 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.1726640101 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 Leave Link 301 at Thu May 7 16:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:18:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:18:55 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 16:18:56 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.250418761550009 DIIS: error= 2.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.250418761550009 IErMin= 1 ErrMin= 2.96D-03 ErrMax= 2.96D-03 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.01D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.247823848192638 Delta-E= -0.002594913357 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.247823848192638 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.554D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D+00 0.155D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.43D-04 MaxDP=7.22D-03 DE=-2.59D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.247145566857512 Delta-E= -0.000678281335 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.247145566857512 IErMin= 3 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.244D+00-0.831D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.244D+00-0.829D+00 0.159D+01 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=2.00D-03 DE=-6.78D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.247095916176932 Delta-E= -0.000049650681 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.247095916176932 IErMin= 4 ErrMin= 5.62D-05 ErrMax= 5.62D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 6.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.164D+00-0.447D+00 0.133D+01 Coeff: -0.439D-01 0.164D+00-0.447D+00 0.133D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=4.27D-04 DE=-4.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.247092420682179 Delta-E= -0.000003495495 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.247092420682179 IErMin= 5 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.567D-01-0.708D-01-0.392D+00 0.142D+01 Coeff: -0.177D-01 0.567D-01-0.708D-01-0.392D+00 0.142D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=4.27D-04 DE=-3.50D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.247090985461341 Delta-E= -0.000001435221 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.247090985461341 IErMin= 6 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 8.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.503D-01 0.971D-01 0.138D-01-0.741D+00 0.167D+01 Coeff: 0.147D-01-0.503D-01 0.971D-01 0.138D-01-0.741D+00 0.167D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=4.01D-04 DE=-1.44D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.247090010897068 Delta-E= -0.000000974564 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.247090010897068 IErMin= 7 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-03 0.274D-02-0.360D-02 0.243D-01-0.357D-01-0.839D+00 Coeff-Com: 0.185D+01 Coeff: -0.853D-03 0.274D-02-0.360D-02 0.243D-01-0.357D-01-0.839D+00 Coeff: 0.185D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=4.63D-04 DE=-9.75D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.247089138640035 Delta-E= -0.000000872257 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.247089138640035 IErMin= 8 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.435D-02-0.570D-02-0.140D-01 0.912D-01-0.240D+00 Coeff-Com: -0.470D+00 0.164D+01 Coeff: -0.133D-02 0.435D-02-0.570D-02-0.140D-01 0.912D-01-0.240D+00 Coeff: -0.470D+00 0.164D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=4.22D-04 DE=-8.72D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.247088552329728 Delta-E= -0.000000586310 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.247088552329728 IErMin= 9 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-04 0.177D-03 0.225D-02-0.160D-01 0.412D-01-0.140D-01 Coeff-Com: -0.302D+00-0.209D+00 0.150D+01 Coeff: -0.704D-04 0.177D-03 0.225D-02-0.160D-01 0.412D-01-0.140D-01 Coeff: -0.302D+00-0.209D+00 0.150D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.83D-04 DE=-5.86D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.247088203432782 Delta-E= -0.000000348897 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.247088203432782 IErMin=10 ErrMin= 6.20D-06 ErrMax= 6.20D-06 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.206D-02 0.592D-02-0.215D-01 0.345D-01-0.477D-01 Coeff-Com: 0.242D+00-0.688D+00 0.178D+00 0.130D+01 Coeff: 0.598D-03-0.206D-02 0.592D-02-0.215D-01 0.345D-01-0.477D-01 Coeff: 0.242D+00-0.688D+00 0.178D+00 0.130D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.55D-04 DE=-3.49D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.247088056600433 Delta-E= -0.000000146832 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.247088056600433 IErMin=11 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 6.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.536D-03-0.726D-03 0.343D-02-0.112D-01 0.302D-01 Coeff-Com: 0.875D-02-0.529D-02-0.433D+00 0.699D-01 0.134D+01 Coeff: -0.197D-03 0.536D-03-0.726D-03 0.343D-02-0.112D-01 0.302D-01 Coeff: 0.875D-02-0.529D-02-0.433D+00 0.699D-01 0.134D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.17D-04 DE=-1.47D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.247088001594875 Delta-E= -0.000000055006 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.247088001594875 IErMin=12 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04-0.382D-03 0.141D-02 0.216D-02-0.216D-01 0.208D-01 Coeff-Com: 0.106D+00-0.101D+00-0.877D-01-0.227D+00 0.333D+00 0.974D+00 Coeff: 0.616D-04-0.382D-03 0.141D-02 0.216D-02-0.216D-01 0.208D-01 Coeff: 0.106D+00-0.101D+00-0.877D-01-0.227D+00 0.333D+00 0.974D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=5.65D-05 DE=-5.50D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.247087992834167 Delta-E= -0.000000008761 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.247087992834167 IErMin=13 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.129D-04-0.281D-03 0.287D-02-0.782D-02-0.503D-02 Coeff-Com: -0.999D-02 0.298D-01 0.154D-01 0.280D-01-0.176D+00-0.144D+00 Coeff-Com: 0.127D+01 Coeff: 0.211D-04-0.129D-04-0.281D-03 0.287D-02-0.782D-02-0.503D-02 Coeff: -0.999D-02 0.298D-01 0.154D-01 0.280D-01-0.176D+00-0.144D+00 Coeff: 0.127D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.87D-05 DE=-8.76D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.247087991812009 Delta-E= -0.000000001022 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.247087991812009 IErMin=14 ErrMin= 3.84D-07 ErrMax= 3.84D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-04 0.243D-03-0.505D-03 0.149D-02-0.251D-02-0.283D-02 Coeff-Com: 0.110D-01-0.293D-02 0.115D-02-0.935D-02 0.595D-02-0.407D-01 Coeff-Com: -0.793D-01 0.112D+01 Coeff: -0.716D-04 0.243D-03-0.505D-03 0.149D-02-0.251D-02-0.283D-02 Coeff: 0.110D-01-0.293D-02 0.115D-02-0.935D-02 0.595D-02-0.407D-01 Coeff: -0.793D-01 0.112D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=2.48D-06 DE=-1.02D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.247087991715148 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.247087991715148 IErMin=15 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-04 0.603D-04-0.152D-03 0.625D-03-0.140D-02 0.852D-03 Coeff-Com: -0.767D-03 0.137D-02 0.553D-03 0.123D-02 0.513D-02 0.130D-01 Coeff-Com: -0.474D-01-0.334D+00 0.136D+01 Coeff: -0.179D-04 0.603D-04-0.152D-03 0.625D-03-0.140D-02 0.852D-03 Coeff: -0.767D-03 0.137D-02 0.553D-03 0.123D-02 0.513D-02 0.130D-01 Coeff: -0.474D-01-0.334D+00 0.136D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.60D-06 DE=-9.69D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.247087991690933 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.247087991690933 IErMin=16 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 4.19D-13 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.972D-04-0.204D-03 0.447D-03-0.535D-03 0.387D-03 Coeff-Com: 0.160D-03-0.283D-03-0.256D-04-0.923D-03-0.151D-02-0.297D-02 Coeff-Com: 0.747D-02 0.965D-01-0.622D+00 0.152D+01 Coeff: -0.284D-04 0.972D-04-0.204D-03 0.447D-03-0.535D-03 0.387D-03 Coeff: 0.160D-03-0.283D-03-0.256D-04-0.923D-03-0.151D-02-0.297D-02 Coeff: 0.747D-02 0.965D-01-0.622D+00 0.152D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=1.15D-06 DE=-2.42D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.247087991686726 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.247087991686726 IErMin=17 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 7.26D-14 BMatP= 4.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-05 0.218D-04-0.498D-04 0.128D-03-0.183D-03 0.544D-04 Coeff-Com: 0.187D-03-0.240D-03-0.117D-03 0.922D-04 0.621D-04 0.412D-03 Coeff-Com: 0.415D-04-0.260D-02 0.827D-01-0.596D+00 0.152D+01 Coeff: -0.630D-05 0.218D-04-0.498D-04 0.128D-03-0.183D-03 0.544D-04 Coeff: 0.187D-03-0.240D-03-0.117D-03 0.922D-04 0.621D-04 0.412D-03 Coeff: 0.415D-04-0.260D-02 0.827D-01-0.596D+00 0.152D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=5.81D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.247087991686271 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.247087991686271 IErMin=18 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 7.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.72D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.72D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.72D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.348D-04-0.112D-03 0.178D-03-0.650D-04-0.288D-04-0.443D-04 Coeff-Com: 0.128D-04 0.468D-05 0.779D-04-0.253D-03-0.148D-02-0.693D-02 Coeff-Com: 0.181D+00-0.879D+00 0.171D+01 Coeff: 0.348D-04-0.112D-03 0.178D-03-0.650D-04-0.288D-04-0.443D-04 Coeff: 0.128D-04 0.468D-05 0.779D-04-0.253D-03-0.148D-02-0.693D-02 Coeff: 0.181D+00-0.879D+00 0.171D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.76D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.247087991684907 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.15D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.247087991684907 IErMin=16 ErrMin= 5.15D-09 ErrMax= 5.15D-09 EMaxC= 1.00D-01 BMatC= 2.92D-15 BMatP= 1.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.394D-05 0.197D-04-0.408D-04 0.967D-05 0.189D-04-0.374D-05 Coeff-Com: -0.819D-04 0.103D-03-0.113D-04-0.798D-03 0.229D-02-0.789D-02 Coeff-Com: 0.845D-01-0.547D+00 0.147D+01 Coeff: -0.394D-05 0.197D-04-0.408D-04 0.967D-05 0.189D-04-0.374D-05 Coeff: -0.819D-04 0.103D-03-0.113D-04-0.798D-03 0.229D-02-0.789D-02 Coeff: 0.845D-01-0.547D+00 0.147D+01 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=9.69D-08 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=6.42D-09 MaxDP=9.69D-08 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.247087991685 A.U. after 20 cycles Convg = 0.6418D-08 -V/T = 1.0017 KE=-1.431670519854D+02 PE=-1.084364900654D+03 EE= 5.846063766212D+02 Leave Link 502 at Thu May 7 16:18:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:18:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:18:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9104860892 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:18:56 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.701D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:18:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:18:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.805556387229 Leave Link 401 at Thu May 7 16:18:57 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:19:03 2009, MaxMem= 157286400 cpu: 2.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000366 CU -0.000609 UV -0.000565 TOTAL -230.501584 ITN= 1 MaxIt= 64 E= -230.5000432425 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5015591860 DE=-1.52D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5017683886 DE=-2.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5018123697 DE=-4.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5018114733 DE= 8.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5017990565 DE= 1.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5017902017 DE= 8.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5017845517 DE= 5.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5017813070 DE= 3.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5017794204 DE= 1.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5017784066 DE= 1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5017778707 DE= 5.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5017776142 DE= 2.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5017775046 DE= 1.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5017774729 DE= 3.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5017774778 DE=-4.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5147289018 ( 2) 0.8352635 ( 5)-0.2804824 ( 8) 0.2383572 ( 24)-0.1690461 ( 51) 0.1508167 ( 79)-0.1462417 ( 35) 0.1172738 ( 90)-0.1084202 ( 61)-0.1005757 ( 28) 0.0998859 ( 38) 0.0704533 ( 16)-0.0648153 ( 107)-0.0641108 ( 63) 0.0588055 ( 59)-0.0511006 ( 36)-0.0495484 ( 46) 0.0495148 ( 42) 0.0476542 ( 112) 0.0425062 ( 47)-0.0385329 ( 37)-0.0369896 ( 150)-0.0368467 ( 43)-0.0351119 ( 4)-0.0344859 ( 125)-0.0326528 ( 126) 0.0314063 ( 53) 0.0281983 ( 105)-0.0254992 ( 58)-0.0254498 ( 134)-0.0249089 ( 174) 0.0248842 ( 128) 0.0240243 ( 170) 0.0236380 ( 62)-0.0233621 ( 120)-0.0224220 ( 52) 0.0219354 ( 132)-0.0204315 ( 64) 0.0190327 ( 153) 0.0188702 ( 48)-0.0182403 ( 129)-0.0166571 ( 172) 0.0162896 ( 33) 0.0160599 ( 165) 0.0157245 ( 76) 0.0144922 ( 136)-0.0144546 ( 137) 0.0133006 ( 116)-0.0131147 ( 145)-0.0130313 ( 144)-0.0117432 ( ( 2) EIGENVALUE -230.5017774983 ( 3) 0.7795410 ( 7) 0.2742345 ( 26) 0.2653474 ( 14)-0.2476350 ( 29)-0.2176296 ( 12)-0.1913171 ( 55) 0.1507381 ( 110)-0.0901468 ( 44)-0.0874328 ( 57)-0.0795106 ( 60) 0.0769127 ( 13) 0.0722624 ( 21)-0.0661301 ( 34) 0.0616655 ( 66) 0.0572396 ( 119) 0.0481594 ( 75)-0.0479225 ( 40)-0.0471107 ( 88) 0.0470476 ( 130)-0.0426657 ( 124)-0.0412986 ( 146) 0.0400444 ( 157) 0.0389384 ( 50) 0.0357492 ( 22)-0.0315650 ( 85)-0.0312340 ( 97)-0.0282864 ( 103) 0.0279353 ( 158) 0.0279145 ( 72) 0.0275771 ( 74) 0.0268203 ( 108)-0.0261039 ( 122)-0.0254692 ( 98)-0.0252277 ( 100)-0.0234426 ( 92) 0.0233460 ( 10) 0.0232908 ( 30) 0.0231339 ( 143)-0.0225111 ( 141)-0.0224634 ( 67)-0.0192973 ( 56) 0.0188328 ( 27) 0.0183062 ( 8)-0.0173454 ( 83) 0.0159657 ( 17)-0.0159362 ( 149)-0.0158944 ( 117) 0.0158502 ( 19) 0.0150965 ( 166) 0.0143406 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172871D+01 2 0.444293D-02 0.191260D+01 3 0.391106D+00 0.452379D-01 0.272984D+00 4 0.837376D-02 0.181581D-02 0.203728D-01 0.163118D+01 5 -0.110304D-01 0.269529D-02 0.161968D-01 0.476828D+00 0.363868D+00 6 -0.515955D-01 -0.245209D-02 0.278566D-01 0.686961D-03 -0.345374D-03 6 6 0.906626D-01 Density Matrix for State 1 1 2 3 4 5 1 0.180226D+01 2 -0.444348D-02 0.189748D+01 3 -0.391112D+00 -0.452362D-01 0.102507D+01 4 -0.837489D-02 -0.181478D-02 -0.203733D-01 0.934591D+00 5 0.110338D-01 -0.269446D-02 -0.161990D-01 -0.476829D+00 0.234256D+00 6 0.515948D-01 0.245108D-02 -0.278563D-01 -0.685965D-03 0.345475D-03 6 6 0.106341D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.176549D+01 2 -0.276714D-06 0.190504D+01 3 -0.307430D-05 0.849892D-06 0.649028D+00 4 -0.563109D-06 0.516097D-06 -0.224517D-06 0.128288D+01 5 0.168148D-05 0.412301D-06 -0.109198D-05 -0.642127D-06 0.299062D+00 6 -0.360862D-06 -0.502377D-06 0.154822D-06 0.498157D-06 0.504428D-07 6 6 0.985018D-01 MCSCF converged. Leave Link 510 at Thu May 7 16:22:17 2009, MaxMem= 157286400 cpu: 192.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:22:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:22:17 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0129514 Derivative Coupling -0.0000179033 0.0005457160 -0.0006330090 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000463604 0.0018267130 -0.0022533743 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0029771672 0.0346868222 -0.0420370708 -0.0342987587 -0.0441048316 0.0039657229 0.0306210637 0.0028348026 0.0438602560 0.0144231423 0.0078877138 0.0288300230 0.0008882055 0.0033892674 -0.0031120291 -0.0143723903 -0.0286485698 -0.0005998073 -0.0007367351 0.0023100989 -0.0037767348 0.0009213262 0.0188698962 -0.0243053472 -0.0053762726 0.0010520593 0.0007841055 0.0050175157 -0.0006496880 -0.0007227349 Unscaled Gradient Difference -0.0001523861 0.0003045220 0.0002940451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0023632084 0.0002707853 0.0000749119 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1087676827 -0.0322823306 -0.0213909070 -0.0316452173 0.0835922471 -0.0436663438 -0.0335390628 -0.0242950642 0.0865906770 -0.0012908073 -0.0202925794 -0.0087207274 -0.0177964957 0.0178413797 -0.0098184263 -0.0001137449 -0.0103196780 -0.0162439643 -0.0185228671 -0.0056212870 0.0185866874 -0.0153623921 0.0001851554 0.0018523046 0.0062765193 -0.0041506522 -0.0046943054 0.0057419796 -0.0052324981 -0.0028639518 Gradient of iOther State -0.0026837435 -0.0012398465 -0.0016049356 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0078642506 0.0260330773 0.0176646999 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0134729294 -0.0350946220 -0.0151514542 0.0353079535 0.0486792894 0.0615753102 0.0324683314 0.0812069175 0.0390229010 -0.0352546986 -0.0645752301 -0.0112591528 -0.0028438274 -0.0062776761 0.0005975815 -0.0330574296 -0.0272321277 -0.0701183231 -0.0029128514 -0.0012975297 -0.0072295035 -0.0194980944 -0.0209321388 -0.0144465054 0.0047023119 0.0014229298 0.0002121383 0.0024348683 -0.0006930430 0.0007372437 Gradient of iVec State. -0.0028361296 -0.0009353245 -0.0013108905 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0055010422 0.0263038626 0.0177396117 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1222406121 -0.0673769526 -0.0365423612 0.0036627362 0.1322715365 0.0179089664 -0.0010707314 0.0569118534 0.1256135781 -0.0365455059 -0.0848678095 -0.0199798802 -0.0206403232 0.0115637035 -0.0092208448 -0.0331711745 -0.0375518057 -0.0863622875 -0.0214357185 -0.0069188167 0.0113571839 -0.0348604865 -0.0207469834 -0.0125942007 0.0109788312 -0.0027277224 -0.0044821671 0.0081768479 -0.0059255411 -0.0021267081 The angle between DerCp and UGrDif has cos=-0.007 and it is: 1.578 rad or : 90.41 degrees. The length**2 of DerCp is:0.0122 and GrDif is:0.0351 But the length of DerCp is:0.1103 and GrDif is:0.1875 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1103) and UGrDif(L=0.1875) is 90.41 degs Angle of Force (L=0.2845) and UGrDif(L=0.1875) is 38.61 degs Angle of Force (L=0.2845) and DerCp (L=0.1103) is 91.78 degs Projected Gradient of iVec State. -0.0026566197 -0.0012605214 -0.0017011655 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0083000952 0.0261028931 0.0175026287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0065315523 -0.0268185320 -0.0139426785 0.0389299412 0.0302547402 0.0699457265 0.0407104983 0.0859053608 0.0258251607 -0.0340666545 -0.0602878973 -0.0077439835 0.0005197198 -0.0093683168 0.0022164353 -0.0339812847 -0.0271992007 -0.0671409468 0.0004787576 -0.0001016615 -0.0109297242 -0.0165844288 -0.0197258365 -0.0163885818 0.0031831547 0.0022629575 0.0011355148 0.0016983733 0.0002360147 0.0012216145 Projected Ivec Gradient: RMS= 0.01620 MAX= 0.08591 Leave Link 1003 at Thu May 7 16:23:21 2009, MaxMem= 157286400 cpu: 64.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.132271537 RMS 0.025974384 Leave Link 716 at Thu May 7 16:23:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:23:22 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.012825984 ECS= 1.892042705 EG= 0.237311849 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.142180539 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.4266023735 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 Leave Link 301 at Thu May 7 16:23:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:23:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:23:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:23:25 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.320111330739252 DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.320111330739252 IErMin= 1 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 4.90D-04 BMatP= 4.90D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.57D-03 MaxDP=1.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.318108620371419 Delta-E= -0.002002710368 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.318108620371419 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 8.69D-05 BMatP= 4.90D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.577D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.569D+00 0.157D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.20D-03 MaxDP=7.35D-03 DE=-2.00D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.317545434050714 Delta-E= -0.000563186321 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317545434050714 IErMin= 3 ErrMin= 2.48D-04 ErrMax= 2.48D-04 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 8.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.282D+00-0.926D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.281D+00-0.924D+00 0.164D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.12D-04 MaxDP=2.02D-03 DE=-5.63D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.317501754798670 Delta-E= -0.000043679252 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.317501754798670 IErMin= 4 ErrMin= 4.58D-05 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 5.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-01 0.276D+00-0.596D+00 0.140D+01 Coeff: -0.805D-01 0.276D+00-0.596D+00 0.140D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.58D-05 MaxDP=3.95D-04 DE=-4.37D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.317499046025560 Delta-E= -0.000002708773 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.317499046025560 IErMin= 5 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.115D-01 0.191D-01-0.512D+00 0.149D+01 Coeff: -0.469D-02 0.115D-01 0.191D-01-0.512D+00 0.149D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=7.21D-05 MaxDP=3.90D-04 DE=-2.71D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.317497812211670 Delta-E= -0.000001233814 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.317497812211670 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.612D-01 0.833D-01 0.349D+00-0.182D+01 0.243D+01 Coeff: 0.191D-01-0.612D-01 0.833D-01 0.349D+00-0.182D+01 0.243D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.47D-05 MaxDP=5.38D-04 DE=-1.23D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.317496625527454 Delta-E= -0.000001186684 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.317496625527454 IErMin= 7 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.749D-01-0.126D+00-0.603D-01 0.110D+01-0.259D+01 Coeff-Com: 0.262D+01 Coeff: -0.229D-01 0.749D-01-0.126D+00-0.603D-01 0.110D+01-0.259D+01 Coeff: 0.262D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=6.51D-04 DE=-1.19D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.317495675160970 Delta-E= -0.000000950366 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.317495675160970 IErMin= 8 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-02-0.130D-01 0.219D-01 0.109D-01-0.224D+00 0.799D+00 Coeff-Com: -0.175D+01 0.215D+01 Coeff: 0.412D-02-0.130D-01 0.219D-01 0.109D-01-0.224D+00 0.799D+00 Coeff: -0.175D+01 0.215D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=5.19D-04 DE=-9.50D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.317495270081395 Delta-E= -0.000000405080 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.317495270081395 IErMin= 9 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.544D-02-0.929D-02-0.120D-01 0.700D-01-0.101D+00 Coeff-Com: 0.345D+00-0.112D+01 0.182D+01 Coeff: -0.163D-02 0.544D-02-0.929D-02-0.120D-01 0.700D-01-0.101D+00 Coeff: 0.345D+00-0.112D+01 0.182D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.62D-05 MaxDP=2.55D-04 DE=-4.05D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.317495188327186 Delta-E= -0.000000081754 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.317495188327186 IErMin=10 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-03 0.204D-02-0.484D-02 0.226D-01-0.547D-01 0.694D-01 Coeff-Com: -0.103D+00 0.201D+00-0.555D+00 0.142D+01 Coeff: -0.624D-03 0.204D-02-0.484D-02 0.226D-01-0.547D-01 0.694D-01 Coeff: -0.103D+00 0.201D+00-0.555D+00 0.142D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=7.51D-05 DE=-8.18D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.317495180818014 Delta-E= -0.000000007509 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.317495180818014 IErMin=11 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.804D-03-0.211D-02 0.115D-01-0.283D-01 0.198D-01 Coeff-Com: 0.361D-01-0.916D-01 0.159D+00-0.553D+00 0.145D+01 Coeff: -0.214D-03 0.804D-03-0.211D-02 0.115D-01-0.283D-01 0.198D-01 Coeff: 0.361D-01-0.916D-01 0.159D+00-0.553D+00 0.145D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.51D-05 DE=-7.51D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.317495180105894 Delta-E= -0.000000000712 Rises=F Damp=F DIIS: error= 4.19D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.317495180105894 IErMin=12 ErrMin= 4.19D-07 ErrMax= 4.19D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 5.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-03 0.624D-03-0.108D-02 0.277D-03 0.243D-02-0.148D-02 Coeff-Com: -0.199D-01 0.516D-01-0.863D-01 0.262D+00-0.958D+00 0.175D+01 Coeff: -0.206D-03 0.624D-03-0.108D-02 0.277D-03 0.243D-02-0.148D-02 Coeff: -0.199D-01 0.516D-01-0.863D-01 0.262D+00-0.958D+00 0.175D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=6.11D-06 DE=-7.12D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.317495179950413 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.317495179950413 IErMin=13 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-05 0.883D-04-0.428D-03 0.385D-02-0.109D-01 0.122D-01 Coeff-Com: 0.490D-02-0.288D-01 0.513D-01-0.153D+00 0.576D+00-0.142D+01 Coeff-Com: 0.196D+01 Coeff: -0.974D-05 0.883D-04-0.428D-03 0.385D-02-0.109D-01 0.122D-01 Coeff: 0.490D-02-0.288D-01 0.513D-01-0.153D+00 0.576D+00-0.142D+01 Coeff: 0.196D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=4.08D-06 DE=-1.55D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.317495179918694 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.317495179918694 IErMin=14 ErrMin= 5.09D-08 ErrMax= 5.09D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-04 0.804D-04-0.195D-04-0.150D-02 0.498D-02-0.660D-02 Coeff-Com: -0.144D-02 0.130D-01-0.245D-01 0.792D-01-0.300D+00 0.768D+00 Coeff-Com: -0.131D+01 0.178D+01 Coeff: -0.340D-04 0.804D-04-0.195D-04-0.150D-02 0.498D-02-0.660D-02 Coeff: -0.144D-02 0.130D-01-0.245D-01 0.792D-01-0.300D+00 0.768D+00 Coeff: -0.131D+01 0.178D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.21D-06 DE=-3.17D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.317495179915596 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.317495179915596 IErMin=15 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 1.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-05 0.264D-04-0.873D-04 0.554D-03-0.145D-02 0.206D-02 Coeff-Com: -0.612D-03-0.143D-02 0.379D-02-0.135D-01 0.527D-01-0.146D+00 Coeff-Com: 0.298D+00-0.711D+00 0.152D+01 Coeff: -0.574D-05 0.264D-04-0.873D-04 0.554D-03-0.145D-02 0.206D-02 Coeff: -0.612D-03-0.143D-02 0.379D-02-0.135D-01 0.527D-01-0.146D+00 Coeff: 0.298D+00-0.711D+00 0.152D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=3.23D-07 DE=-3.10D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.317495179915426 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.15D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.317495179915426 IErMin=16 ErrMin= 6.15D-09 ErrMax= 6.15D-09 EMaxC= 1.00D-01 BMatC= 2.95D-15 BMatP= 2.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.48D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.140D-05 0.115D-04-0.114D-03 0.327D-03-0.613D-03 0.529D-03 Coeff-Com: -0.409D-03 0.136D-04 0.951D-03-0.387D-02 0.137D-01-0.404D-01 Coeff-Com: 0.198D+00-0.827D+00 0.166D+01 Coeff: -0.140D-05 0.115D-04-0.114D-03 0.327D-03-0.613D-03 0.529D-03 Coeff: -0.409D-03 0.136D-04 0.951D-03-0.387D-02 0.137D-01-0.404D-01 Coeff: 0.198D+00-0.827D+00 0.166D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.28D-07 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.317495179915284 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.41D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.317495179915284 IErMin=16 ErrMin= 2.41D-09 ErrMax= 2.41D-09 EMaxC= 1.00D-01 BMatC= 3.53D-16 BMatP= 2.95D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.65D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.243D-05 0.358D-04-0.120D-03 0.251D-03-0.348D-03 0.509D-03 Coeff-Com: -0.623D-03 0.143D-02-0.476D-02 0.102D-01-0.132D-01-0.244D-01 Coeff-Com: 0.244D+00-0.868D+00 0.166D+01 Coeff: -0.243D-05 0.358D-04-0.120D-03 0.251D-03-0.348D-03 0.509D-03 Coeff: -0.623D-03 0.143D-02-0.476D-02 0.102D-01-0.132D-01-0.244D-01 Coeff: 0.244D+00-0.868D+00 0.166D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=3.77D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.88D-09 MaxDP=3.77D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.317495179915 A.U. after 18 cycles Convg = 0.5881D-08 -V/T = 1.0065 KE=-4.911707267244D+01 PE=-1.633309373956D+02 EE= 9.633890287449D+01 Leave Link 502 at Thu May 7 16:23:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:23:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.317495179915 ONIOM: gridpoint 2 method: high system: model energy: -230.501777498284 ONIOM: gridpoint 3 method: low system: real energy: 0.247087991685 ONIOM: extrapolated energy = -230.572184686514 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1108) and UGrDif(L=0.1871) is 90.43 degs Angle of Force (L=0.2822) and UGrDif(L=0.1871) is 38.30 degs Angle of Force (L=0.2822) and DerCp (L=0.1108) is 91.72 degs Conical Intersection: SCoef= 0.13846688 EDif= -0.01295140 (' Scaled Projected Gradient of iVec State. ') -0.0019385366 -0.0008830911 -0.0011996958 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0057680887 0.0189177293 0.0126840942 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0109394196 -0.0242783520 -0.0119408260 0.0346216650 0.0421778474 0.0637942444 0.0358746199 0.0824802704 0.0378152462 -0.0343061214 -0.0631709565 -0.0090854517 -0.0019844231 -0.0068750972 0.0008493949 -0.0339393742 -0.0285338090 -0.0694209516 -0.0021209016 -0.0009008073 -0.0083029172 -0.0194861146 -0.0201126698 -0.0164880175 0.0040867171 0.0016755164 0.0004727649 0.0024849614 -0.0004965806 0.0008221151 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:23:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001938537 0.000883091 0.001199696 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.005768089 -0.018917729 -0.012684094 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.010939420 0.024278352 0.011940826 32 6 -0.034621665 -0.042177847 -0.063794244 33 6 -0.035874620 -0.082480270 -0.037815246 34 6 0.034306121 0.063170957 0.009085452 35 1 0.001984423 0.006875097 -0.000849395 36 6 0.033939374 0.028533809 0.069420952 37 1 0.002120902 0.000900807 0.008302917 38 6 0.019486115 0.020112670 0.016488018 39 1 -0.004086717 -0.001675516 -0.000472765 40 1 -0.002484961 0.000496581 -0.000822115 ------------------------------------------------------------------- Cartesian Forces: Max 0.082480270 RMS 0.016130060 Leave Link 716 at Thu May 7 16:23:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087916240 RMS 0.009087182 Search for a local minimum. Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.00517 0.00527 0.00539 0.00567 0.00718 Eigenvalues --- 0.00879 0.01029 0.01059 0.01137 0.01494 Eigenvalues --- 0.01740 0.01923 0.02096 0.02174 0.02197 Eigenvalues --- 0.02848 0.03078 0.03430 0.03674 0.03687 Eigenvalues --- 0.03731 0.03864 0.04158 0.04514 0.04789 Eigenvalues --- 0.04875 0.04911 0.04973 0.04977 0.04981 Eigenvalues --- 0.05033 0.05370 0.05798 0.05966 0.06534 Eigenvalues --- 0.06993 0.07231 0.07543 0.08226 0.08268 Eigenvalues --- 0.08296 0.08351 0.08353 0.08424 0.08431 Eigenvalues --- 0.08630 0.08855 0.09476 0.09811 0.10703 Eigenvalues --- 0.11906 0.12137 0.12193 0.12214 0.12259 Eigenvalues --- 0.12277 0.12543 0.13864 0.14420 0.15542 Eigenvalues --- 0.15892 0.15942 0.16033 0.16629 0.17859 Eigenvalues --- 0.20400 0.21840 0.21874 0.21897 0.21924 Eigenvalues --- 0.22853 0.23956 0.27191 0.29451 0.29905 Eigenvalues --- 0.30079 0.30336 0.30433 0.30566 0.30640 Eigenvalues --- 0.30667 0.30766 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.34751 0.35893 0.36481 Eigenvalues --- 0.36485 0.36491 0.36741 0.38636 0.42503 Eigenvalues --- 0.44849 0.51682 0.73571 1.790341000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.44 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.02355926 RMS(Int)= 0.00067114 Iteration 2 RMS(Cart)= 0.00070276 RMS(Int)= 0.00025663 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00025663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.86582 0.00062 0.00000 -0.00332 -0.00331 2.86251 R4 2.81719 0.00071 0.00000 0.00382 0.00384 2.82104 R5 2.12064 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.85877 -0.00132 0.00000 -0.00456 -0.00453 2.85424 R8 2.12098 0.00000 0.00000 -0.00001 -0.00001 2.12097 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.84936 -0.00255 0.00000 -0.00579 -0.00583 2.84354 R11 2.12534 0.00000 0.00000 0.00000 0.00000 2.12535 R12 2.11991 0.00000 0.00000 0.00001 0.00001 2.11991 R13 2.86120 -0.00141 0.00000 -0.00242 -0.00239 2.85881 R14 2.11926 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.11996 0.00000 0.00000 -0.00001 -0.00001 2.11995 R16 2.85830 -0.00288 0.00000 -0.00472 -0.00476 2.85354 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12009 0.00000 0.00000 0.00001 0.00001 2.12009 R19 2.85972 -0.00141 0.00000 -0.00261 -0.00261 2.85710 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.85064 -0.00247 0.00000 -0.00500 -0.00505 2.84560 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12099 0.00000 0.00000 0.00000 0.00000 2.12098 R25 2.86197 -0.00125 0.00000 -0.00320 -0.00321 2.85875 R26 2.12063 0.00000 0.00000 0.00001 0.00001 2.12064 R27 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 R28 2.87539 0.00073 0.00000 0.00112 0.00108 2.87647 R29 2.12542 0.00000 0.00000 0.00001 0.00001 2.12543 R30 2.12394 0.00000 0.00000 -0.00001 -0.00001 2.12393 R31 2.95022 -0.01991 0.00000 0.00726 0.00729 2.95751 R32 2.78737 -0.02519 0.00000 -0.02767 -0.02747 2.75989 R33 2.81609 -0.02960 0.00000 -0.02707 -0.02683 2.78926 R34 3.16187 -0.07743 0.00000 -0.03815 -0.03816 3.12370 R35 2.03026 -0.00036 0.00000 0.00056 0.00056 2.03082 R36 3.24054 -0.08792 0.00000 -0.01650 -0.01639 3.22415 R37 2.02762 -0.00028 0.00000 -0.00014 -0.00014 2.02748 R38 2.68225 -0.03390 0.00000 -0.02570 -0.02602 2.65623 R39 2.02206 0.00162 0.00000 0.00083 0.00083 2.02289 R40 2.68387 -0.03275 0.00000 -0.02144 -0.02166 2.66221 R41 2.02179 0.00122 0.00000 -0.00005 -0.00005 2.02174 A1 1.87778 0.00078 0.00000 0.00170 0.00171 1.87949 A2 1.87995 -0.00202 0.00000 -0.00429 -0.00432 1.87563 A3 1.91778 -0.00104 0.00000 -0.00029 -0.00027 1.91751 A4 1.90396 -0.00143 0.00000 0.00086 0.00086 1.90483 A5 1.91013 -0.00257 0.00000 -0.00298 -0.00303 1.90709 A6 1.97174 0.00609 0.00000 0.00489 0.00495 1.97670 A7 1.90177 -0.00026 0.00000 -0.00079 -0.00083 1.90094 A8 1.89618 0.00020 0.00000 0.00459 0.00458 1.90076 A9 1.95546 0.00009 0.00000 -0.00850 -0.00842 1.94704 A10 1.87580 0.00002 0.00000 0.00142 0.00142 1.87722 A11 1.92468 0.00070 0.00000 0.00317 0.00317 1.92785 A12 1.90804 -0.00076 0.00000 0.00053 0.00048 1.90852 A13 1.91018 -0.00008 0.00000 -0.00052 -0.00051 1.90968 A14 1.90323 0.00063 0.00000 0.00021 0.00018 1.90341 A15 1.96901 -0.00093 0.00000 0.00020 0.00022 1.96924 A16 1.87058 -0.00014 0.00000 0.00052 0.00052 1.87110 A17 1.90427 0.00009 0.00000 -0.00234 -0.00236 1.90190 A18 1.90400 0.00047 0.00000 0.00197 0.00198 1.90597 A19 1.90849 -0.00066 0.00000 0.00140 0.00136 1.90985 A20 1.90095 0.00074 0.00000 -0.00153 -0.00153 1.89942 A21 1.96709 -0.00011 0.00000 0.00118 0.00124 1.96833 A22 1.86311 -0.00002 0.00000 -0.00079 -0.00078 1.86233 A23 1.92309 -0.00030 0.00000 0.00164 0.00164 1.92473 A24 1.89805 0.00037 0.00000 -0.00207 -0.00211 1.89594 A25 1.90187 0.00226 0.00000 0.00095 0.00096 1.90283 A26 1.93210 0.00144 0.00000 0.00105 0.00112 1.93322 A27 1.95182 -0.00619 0.00000 -0.00251 -0.00263 1.94919 A28 1.85728 -0.00097 0.00000 -0.00171 -0.00173 1.85555 A29 1.89949 0.00252 0.00000 0.00005 0.00010 1.89960 A30 1.91849 0.00125 0.00000 0.00219 0.00221 1.92070 A31 1.90731 0.00256 0.00000 0.00196 0.00203 1.90934 A32 1.91514 0.00125 0.00000 0.00098 0.00094 1.91608 A33 1.94411 -0.00626 0.00000 -0.00373 -0.00377 1.94034 A34 1.85670 -0.00098 0.00000 -0.00184 -0.00185 1.85484 A35 1.90860 0.00231 0.00000 0.00252 0.00251 1.91111 A36 1.92982 0.00143 0.00000 0.00025 0.00030 1.93011 A37 1.91702 -0.00028 0.00000 0.00146 0.00149 1.91851 A38 1.90661 0.00042 0.00000 -0.00029 -0.00030 1.90630 A39 1.95939 -0.00023 0.00000 -0.00261 -0.00264 1.95675 A40 1.86664 -0.00004 0.00000 0.00027 0.00026 1.86690 A41 1.90348 -0.00063 0.00000 0.00094 0.00090 1.90438 A42 1.90837 0.00077 0.00000 0.00037 0.00043 1.90879 A43 1.90753 0.00042 0.00000 0.00030 0.00036 1.90789 A44 1.90548 0.00015 0.00000 -0.00017 -0.00024 1.90524 A45 1.96081 -0.00095 0.00000 -0.00034 -0.00032 1.96050 A46 1.87012 -0.00015 0.00000 0.00013 0.00013 1.87025 A47 1.91042 0.00065 0.00000 -0.00009 -0.00011 1.91031 A48 1.90726 -0.00008 0.00000 0.00019 0.00020 1.90746 A49 1.91484 0.00052 0.00000 0.00038 0.00046 1.91529 A50 1.90449 -0.00082 0.00000 -0.00242 -0.00244 1.90205 A51 1.99354 0.00050 0.00000 0.00465 0.00454 1.99808 A52 1.87224 0.00008 0.00000 -0.00061 -0.00063 1.87161 A53 1.89753 -0.00033 0.00000 -0.00186 -0.00189 1.89564 A54 1.87718 0.00002 0.00000 -0.00044 -0.00034 1.87684 A55 1.87982 -0.00213 0.00000 -0.00915 -0.00906 1.87077 A56 1.90677 -0.00193 0.00000 0.00148 0.00149 1.90826 A57 1.69185 0.00634 0.00000 0.01446 0.01428 1.70613 A58 1.87778 0.00096 0.00000 0.00097 0.00093 1.87871 A59 2.17171 -0.00242 0.00000 -0.00645 -0.00644 2.16528 A60 1.91710 -0.00069 0.00000 0.00008 0.00013 1.91723 A61 2.00302 0.00465 0.00000 0.03115 0.03003 2.03305 A62 1.96813 0.00852 0.00000 0.02846 0.02734 1.99547 A63 1.51679 -0.01481 0.00000 0.01707 0.01668 1.53346 A64 2.08807 0.00756 0.00000 0.01268 0.01237 2.10044 A65 2.19517 -0.01023 0.00000 -0.00212 -0.00314 2.19203 A66 1.99800 0.00254 0.00000 -0.00629 -0.00731 1.99069 A67 2.06544 0.00982 0.00000 0.01127 0.01048 2.07593 A68 2.21754 -0.01267 0.00000 -0.00037 -0.00238 2.21515 A69 1.99885 0.00275 0.00000 -0.00578 -0.00778 1.99106 A70 2.03165 -0.00270 0.00000 0.00056 0.00057 2.03221 A71 2.04508 0.00394 0.00000 -0.00501 -0.00514 2.03995 A72 2.19961 -0.00087 0.00000 0.00182 0.00167 2.20128 A73 2.00730 -0.00038 0.00000 -0.00524 -0.00508 2.00222 A74 2.07400 0.00095 0.00000 -0.00521 -0.00541 2.06859 A75 2.20125 -0.00047 0.00000 0.00963 0.00941 2.21066 A76 2.13120 0.00238 0.00000 -0.00372 -0.00367 2.12753 A77 2.12562 0.00201 0.00000 -0.00587 -0.00582 2.11979 A78 2.02555 -0.00421 0.00000 0.01012 0.00994 2.03549 D1 2.97741 -0.00038 0.00000 0.00791 0.00791 2.98532 D2 0.93868 -0.00037 0.00000 0.00411 0.00411 0.94280 D3 -1.17116 0.00039 0.00000 0.00575 0.00579 -1.16537 D4 0.94407 0.00056 0.00000 0.00778 0.00779 0.95186 D5 -1.09465 0.00057 0.00000 0.00398 0.00399 -1.09066 D6 3.07869 0.00133 0.00000 0.00562 0.00567 3.08436 D7 -1.18446 0.00077 0.00000 0.00768 0.00770 -1.17675 D8 3.06000 0.00078 0.00000 0.00388 0.00391 3.06392 D9 0.95016 0.00154 0.00000 0.00552 0.00559 0.95575 D10 0.23966 -0.00130 0.00000 0.00728 0.00734 0.24700 D11 -2.94713 0.00333 0.00000 0.02221 0.02220 -2.92492 D12 2.29796 -0.00251 0.00000 0.00740 0.00746 2.30541 D13 -0.88883 0.00213 0.00000 0.02234 0.02232 -0.86652 D14 -1.86016 -0.00205 0.00000 0.00968 0.00974 -1.85043 D15 1.23623 0.00258 0.00000 0.02462 0.02460 1.26083 D16 0.46944 -0.00022 0.00000 0.01716 0.01718 0.48663 D17 2.51060 -0.00007 0.00000 0.01761 0.01762 2.52822 D18 -1.65420 0.00035 0.00000 0.02038 0.02041 -1.63379 D19 2.59096 0.00001 0.00000 0.01259 0.01260 2.60356 D20 -1.65107 0.00015 0.00000 0.01303 0.01305 -1.63803 D21 0.46731 0.00058 0.00000 0.01581 0.01583 0.48314 D22 -1.63352 -0.00001 0.00000 0.01652 0.01652 -1.61700 D23 0.40763 0.00013 0.00000 0.01697 0.01697 0.42460 D24 2.52602 0.00055 0.00000 0.01974 0.01975 2.54577 D25 0.92485 -0.00036 0.00000 0.00199 0.00201 0.92686 D26 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0.00000 -0.01392 -0.01388 -0.71109 D45 1.44562 -0.00183 0.00000 -0.01545 -0.01540 1.43021 D46 -0.62476 -0.00066 0.00000 -0.01374 -0.01374 -0.63850 D47 1.40483 0.00033 0.00000 -0.01428 -0.01427 1.39056 D48 -2.73552 -0.00123 0.00000 -0.01581 -0.01580 -2.75132 D49 1.40294 0.00032 0.00000 -0.01454 -0.01452 1.38841 D50 -2.85066 0.00130 0.00000 -0.01509 -0.01506 -2.86571 D51 -0.70782 -0.00026 0.00000 -0.01661 -0.01658 -0.72441 D52 -0.56675 0.00099 0.00000 -0.00520 -0.00515 -0.57190 D53 1.47551 0.00103 0.00000 -0.00420 -0.00415 1.47136 D54 -2.68774 0.00214 0.00000 -0.00567 -0.00556 -2.69330 D55 -2.67675 0.00027 0.00000 -0.00694 -0.00693 -2.68368 D56 -0.63449 0.00031 0.00000 -0.00595 -0.00593 -0.64043 D57 1.48544 0.00143 0.00000 -0.00741 -0.00734 1.47810 D58 1.56764 -0.00074 0.00000 -0.00635 -0.00635 1.56129 D59 -2.67328 -0.00070 0.00000 -0.00536 -0.00535 -2.67863 D60 -0.55335 0.00041 0.00000 -0.00682 -0.00676 -0.56011 D61 -1.13317 -0.00080 0.00000 0.00490 0.00491 -1.12826 D62 0.90721 -0.00066 0.00000 0.00513 0.00514 0.91234 D63 3.02589 -0.00129 0.00000 0.00503 0.00502 3.03091 D64 3.02129 0.00014 0.00000 0.00412 0.00415 3.02544 D65 -1.22151 0.00029 0.00000 0.00435 0.00437 -1.21714 D66 0.89717 -0.00034 0.00000 0.00425 0.00425 0.90142 D67 0.98575 0.00011 0.00000 0.00306 0.00308 0.98883 D68 3.02613 0.00026 0.00000 0.00328 0.00330 3.02944 D69 -1.13837 -0.00038 0.00000 0.00319 0.00319 -1.13518 D70 0.48834 0.00054 0.00000 0.00351 0.00358 0.49192 D71 2.53487 0.00046 0.00000 0.00158 0.00167 2.53654 D72 -1.64699 0.00022 0.00000 0.00236 0.00248 -1.64451 D73 -1.63414 0.00019 0.00000 0.00342 0.00342 -1.63071 D74 0.41240 0.00010 0.00000 0.00149 0.00151 0.41391 D75 2.51372 -0.00013 0.00000 0.00227 0.00232 2.51604 D76 2.60601 0.00004 0.00000 0.00321 0.00321 2.60922 D77 -1.63065 -0.00005 0.00000 0.00128 0.00130 -1.62935 D78 0.47067 -0.00028 0.00000 0.00205 0.00211 0.47278 D79 3.06697 0.00126 0.00000 0.00322 0.00323 3.07020 D80 -1.18147 0.00020 0.00000 0.00013 0.00016 -1.18132 D81 0.80592 0.00164 0.00000 0.00694 0.00704 0.81296 D82 0.92221 0.00049 0.00000 0.00091 0.00091 0.92312 D83 2.95696 -0.00058 0.00000 -0.00219 -0.00216 2.95479 D84 -1.33883 0.00087 0.00000 0.00463 0.00472 -1.33411 D85 -1.09974 0.00056 0.00000 0.00282 0.00281 -1.09693 D86 0.93501 -0.00050 0.00000 -0.00028 -0.00027 0.93474 D87 2.92241 0.00094 0.00000 0.00654 0.00662 2.92902 D88 1.82805 0.00613 0.00000 -0.05341 -0.05376 1.77429 D89 -2.75486 -0.00501 0.00000 -0.00303 -0.00272 -2.75758 D90 -0.21493 0.00483 0.00000 -0.05034 -0.05062 -0.26555 D91 1.48535 -0.00631 0.00000 0.00004 0.00042 1.48576 D92 -2.47612 0.00663 0.00000 -0.04531 -0.04564 -2.52177 D93 -0.77585 -0.00451 0.00000 0.00507 0.00540 -0.77045 D94 -3.08740 0.00493 0.00000 0.02103 0.02144 -3.06596 D95 -0.01649 0.00267 0.00000 0.09876 0.09897 0.08247 D96 1.21147 0.00192 0.00000 -0.02323 -0.02292 1.18855 D97 -2.00081 -0.00034 0.00000 0.05449 0.05461 -1.94620 D98 3.05732 -0.00298 0.00000 -0.01458 -0.01476 3.04256 D99 -0.02500 -0.00096 0.00000 -0.12610 -0.12618 -0.15118 D100 -1.20808 -0.00320 0.00000 0.03100 0.03082 -1.17726 D101 1.99279 -0.00118 0.00000 -0.08052 -0.08060 1.91219 D102 -0.75339 -0.00618 0.00000 0.01519 0.01514 -0.73825 D103 2.27036 -0.00313 0.00000 -0.00722 -0.00729 2.26306 D104 2.45121 -0.00362 0.00000 -0.05415 -0.05395 2.39726 D105 -0.80823 -0.00057 0.00000 -0.07656 -0.07639 -0.88462 D106 0.76854 0.00647 0.00000 -0.02684 -0.02660 0.74194 D107 -2.33720 0.00365 0.00000 -0.00380 -0.00378 -2.34098 D108 -2.42504 0.00414 0.00000 0.07107 0.07104 -2.35400 D109 0.75240 0.00132 0.00000 0.09411 0.09387 0.84627 D110 3.10895 0.00189 0.00000 0.00909 0.00903 3.11797 D111 0.01012 -0.00263 0.00000 -0.00467 -0.00479 0.00533 D112 0.09706 -0.00181 0.00000 0.03428 0.03435 0.13140 D113 -3.00177 -0.00633 0.00000 0.02052 0.02053 -2.98124 D114 -3.12226 -0.00126 0.00000 -0.00511 -0.00520 -3.12747 D115 -0.02328 0.00326 0.00000 0.00865 0.00860 -0.01468 D116 -0.01955 0.00183 0.00000 -0.03049 -0.03060 -0.05015 D117 3.07943 0.00635 0.00000 -0.01672 -0.01679 3.06264 Item Value Threshold Converged? Maximum Force 0.087916 0.000450 NO RMS Force 0.009087 0.000300 NO Maximum Displacement 0.169626 0.001800 NO RMS Displacement 0.023585 0.001200 NO Predicted change in Energy=-6.269554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:23:26 2009, MaxMem= 157286400 cpu: 0.3 (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 2.419850 4.474585 1.282714 2 1 0 2.028221 3.654940 1.944675 3 1 0 1.540172 4.941180 0.759801 4 6 0 3.326695 3.833027 0.252868 5 1 0 3.600910 4.600316 -0.518754 6 1 0 2.762729 3.014651 -0.268884 7 6 0 4.569375 3.257158 0.889596 8 1 0 4.345202 2.968007 1.950656 9 1 0 4.859694 2.320712 0.344782 10 6 0 5.729004 4.215993 0.878449 11 1 0 5.410805 5.193181 1.335365 12 1 0 6.008616 4.433631 -0.185933 13 6 0 6.944956 3.672885 1.596163 14 1 0 7.496070 2.979488 0.908292 15 1 0 6.641206 3.059453 2.484950 16 6 0 7.879545 4.778575 2.025328 17 1 0 8.912578 4.362687 2.157667 18 1 0 7.952766 5.550122 1.214140 19 6 0 7.420146 5.410193 3.319891 20 1 0 6.297028 5.394229 3.376693 21 1 0 7.800204 4.802331 4.182689 22 6 0 7.900760 6.830409 3.459557 23 1 0 9.020386 6.838341 3.525662 24 1 0 7.619373 7.406834 2.538532 25 6 0 7.319394 7.516908 4.675804 26 1 0 7.091824 6.755532 5.468170 27 1 0 8.085569 8.219235 5.099679 28 6 0 6.058653 8.324650 4.401827 29 1 0 5.692204 8.714547 5.391127 30 1 0 6.316587 9.211063 3.760754 31 6 0 5.302765 7.253038 3.547630 32 6 0 4.251295 6.501415 4.227671 33 6 0 4.258671 7.806367 2.663151 34 6 0 3.464955 5.273796 3.448566 35 1 0 3.910267 6.672123 5.232391 36 6 0 3.461960 6.763191 1.573207 37 1 0 3.893850 8.815238 2.649467 38 6 0 3.107130 5.509915 2.109922 39 1 0 3.397142 4.338221 3.964318 40 1 0 3.330510 7.085190 0.561456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124003 0.000000 3 H 1.124714 1.815635 0.000000 4 C 1.514776 2.140084 2.162556 0.000000 5 H 2.157776 3.071737 2.448986 1.122197 0.000000 6 H 2.157876 2.418535 2.502869 1.122508 1.810889 7 C 2.501424 2.780087 3.468262 1.510397 2.173810 8 H 2.534345 2.416674 3.630391 2.160579 3.052276 9 H 3.386992 3.515261 4.249507 2.155372 2.743506 10 C 3.343770 3.891968 4.252798 2.511793 2.574619 11 H 3.076518 3.765543 3.921298 2.713914 2.658000 12 H 3.877866 4.581418 4.595543 2.783159 2.436309 13 C 4.606252 4.929104 5.614247 3.862888 4.063945 14 H 5.305045 5.606040 6.272400 4.306018 4.453741 15 H 4.611704 4.682534 5.704172 4.070207 4.543115 16 C 5.518347 5.958779 6.466502 4.976356 4.981049 17 H 6.552372 6.923918 7.526025 5.925444 5.952606 18 H 5.636899 6.263036 6.457444 5.027224 4.779508 19 C 5.479819 5.834808 6.430251 5.352609 5.475186 20 H 4.501445 4.826854 5.448033 4.584595 4.803526 21 H 6.120905 6.296110 7.136066 6.032854 6.307016 22 C 6.350506 6.845815 7.163445 6.339497 6.268092 23 H 7.361062 7.843719 8.197732 7.222271 7.122975 24 H 6.100016 6.759464 6.797059 6.035183 5.776814 25 C 6.691362 7.097209 7.441026 7.005354 7.022611 26 H 6.674437 6.904257 7.502097 7.065169 7.257734 27 H 7.790507 8.214518 8.510136 8.085622 8.048325 28 C 6.147581 6.639892 6.717804 6.697173 6.642535 29 H 6.750158 7.134593 7.275084 7.471718 7.498473 30 H 6.615093 7.249739 7.074727 7.082936 6.851866 31 C 4.600092 5.122344 5.222431 5.143616 5.144776 32 C 4.016840 4.272768 4.670187 4.875883 5.154195 33 C 4.048165 4.767123 4.384321 4.739775 4.564639 34 C 2.534146 2.635638 3.323384 3.508192 4.026374 35 H 4.759251 4.842991 5.349540 5.761655 6.120764 36 C 2.531422 3.443082 2.770311 3.216745 3.012248 37 H 4.783509 5.532267 4.911106 5.557677 5.281004 38 C 1.492828 2.152273 2.145144 2.511734 2.825089 39 H 2.857394 2.533728 3.752443 3.746338 4.495348 40 H 2.857406 3.921206 2.800255 3.266772 2.722970 6 7 8 9 10 6 H 0.000000 7 C 2.159828 0.000000 8 H 2.726308 1.122368 0.000000 9 H 2.292466 1.121623 1.806246 0.000000 10 C 3.399763 1.504736 2.149885 2.152345 0.000000 11 H 3.785752 2.157522 2.542733 3.088050 1.124686 12 H 3.543469 2.147619 3.078963 2.462946 1.121811 13 C 4.626305 2.513057 2.716844 2.782561 1.512818 14 H 4.877653 2.939897 3.318828 2.775249 2.156932 15 H 4.756910 2.622351 2.359124 2.880945 2.179573 16 C 5.878490 3.815996 3.971814 4.240852 2.501331 17 H 6.747296 4.657641 4.780053 4.886930 3.434103 18 H 5.963594 4.100042 4.497142 4.555432 2.614900 19 C 6.348974 4.320740 4.158648 4.995206 3.201049 20 H 5.607486 3.706415 3.424874 4.550266 2.819949 21 H 6.956182 4.865211 4.503749 5.434571 3.943560 22 C 7.406797 5.520050 5.462318 6.267956 4.267764 23 H 8.256964 6.291679 6.270364 6.916526 4.971684 24 H 7.124595 5.407522 5.546979 6.188457 4.063352 25 C 8.092185 6.327989 6.079864 7.197800 5.276863 26 H 8.102410 6.290049 5.853391 7.134363 5.419601 27 H 9.178333 7.396664 7.175102 8.234555 6.276793 28 C 7.802227 6.342964 6.134963 7.344684 5.422538 29 H 8.550226 7.162934 6.831835 8.187783 6.372017 30 H 8.201427 6.837052 6.792537 7.827409 5.796866 31 C 6.243516 4.854901 4.672124 5.897659 4.065692 32 C 5.881527 4.665740 4.204591 5.738053 4.315561 33 C 5.813365 4.892580 4.891305 5.985689 4.270577 34 C 4.406392 3.440189 2.887080 4.505494 3.584741 35 H 6.705071 5.563837 4.967839 6.612481 5.319510 36 C 4.234829 3.739781 3.914844 4.816462 3.479999 37 H 6.591132 5.869049 5.906112 6.958685 5.259026 38 C 3.464632 2.949961 2.831869 4.044529 3.172536 39 H 4.480437 3.463632 2.613645 4.394365 3.869769 40 H 4.192985 4.036866 4.462137 5.008552 3.753072 11 12 13 14 15 11 H 0.000000 12 H 1.802399 0.000000 13 C 2.175531 2.152053 0.000000 14 H 3.071019 2.350399 1.121468 0.000000 15 H 2.718129 3.069552 1.121831 1.795282 0.000000 16 C 2.596656 2.917025 1.510030 2.152101 2.167975 17 H 3.691655 3.732357 2.159317 2.341084 2.639065 18 H 2.569760 2.643194 2.164633 2.628739 3.088458 19 C 2.832471 3.903446 2.493047 3.424894 2.613399 20 H 2.234465 3.701113 2.559907 3.655363 2.522864 21 H 3.737546 4.736094 2.949104 3.759911 2.695036 22 C 3.659588 4.755455 3.788899 4.637059 4.093463 23 H 4.531338 5.350638 4.248587 4.905600 4.585147 24 H 3.350469 4.342486 3.909638 4.719563 4.456388 25 C 4.494547 5.904340 4.939727 5.900300 5.012852 26 H 4.727245 6.207532 4.951437 5.934173 4.771128 27 H 5.520999 6.825118 5.851917 6.735739 5.962075 28 C 4.430462 6.015819 5.504199 6.545358 5.633479 29 H 5.378514 7.037753 6.433467 7.499376 6.428573 30 H 4.779783 6.204437 5.979274 6.954152 6.290894 31 C 3.024699 4.731467 4.395738 5.480868 4.528451 32 C 3.379553 5.181102 4.709696 5.826733 4.538266 33 C 3.149471 4.749204 5.043835 6.071164 5.314265 34 C 2.873752 4.515050 4.254965 5.288357 3.990042 35 H 4.430090 6.226729 5.605972 6.722452 5.296965 36 C 2.513861 3.873872 4.656370 5.570687 4.965536 37 H 4.140931 5.631182 6.071449 7.075567 6.379975 38 C 2.450955 3.853306 4.285737 5.206704 4.316839 39 H 3.420116 4.904436 4.317154 5.290242 3.787839 40 H 2.916549 3.842084 5.077270 5.859093 5.555816 16 17 18 19 20 16 C 0.000000 17 H 1.121443 0.000000 18 H 1.121906 1.794849 0.000000 19 C 1.511913 2.162264 2.176569 0.000000 20 H 2.170155 3.064507 2.728077 1.124666 0.000000 21 H 2.158949 2.351888 3.065085 1.121767 1.805411 22 C 2.503494 2.967886 2.585293 1.505825 2.154399 23 H 2.791981 2.830529 2.853499 2.154696 3.086151 24 H 2.690504 3.329304 2.304896 2.153320 2.549841 25 C 3.851916 4.339165 4.031442 2.507369 2.690481 26 H 4.047471 4.472168 4.504555 2.555941 2.618993 27 H 4.618682 4.920604 4.715848 3.391335 3.761412 28 C 4.640909 5.373853 4.631093 3.393863 3.113694 29 H 5.621827 6.305931 5.707097 4.265508 3.930429 30 H 5.010138 5.728508 4.750244 3.982312 3.836158 31 C 3.883318 4.828755 3.920154 2.816246 2.114935 32 C 4.580687 5.530519 4.866952 3.472240 2.476904 33 C 4.762884 5.811480 4.564714 4.020930 3.237662 34 C 4.664703 5.672137 5.020903 3.959634 2.835544 35 H 5.442972 6.309559 5.809219 4.191584 3.282264 36 C 4.863966 5.984417 4.665598 4.533072 3.628255 37 H 5.707009 6.727162 5.403327 4.947581 4.243516 38 C 4.828867 5.917909 4.927903 4.480634 3.434173 39 H 4.903624 5.803845 5.457645 4.212953 3.141623 40 H 5.306328 6.412441 4.914029 5.209578 4.425510 21 22 23 24 25 21 H 0.000000 22 C 2.155489 0.000000 23 H 2.462897 1.121604 0.000000 24 H 3.085350 1.122377 1.805670 0.000000 25 C 2.800583 1.512786 2.162556 2.161026 0.000000 26 H 2.443207 2.166682 2.738530 3.047176 1.122197 27 H 3.549301 2.157080 2.293094 2.727052 1.122478 28 C 3.935448 2.552251 3.427629 2.598096 1.522163 29 H 4.605369 3.486927 4.251694 3.682580 2.143310 30 H 4.670767 2.875384 3.604941 2.538961 2.170967 31 C 3.556187 2.633618 3.740743 2.531522 2.325768 32 C 3.934930 3.743906 4.832242 3.875168 3.262711 33 C 4.886275 3.853773 4.935071 3.386662 3.674587 34 C 4.422172 4.701014 5.772050 4.757857 4.625405 35 H 4.441802 4.369443 5.390164 4.642644 3.556065 36 C 5.429063 4.823461 5.891844 4.316273 5.007394 37 H 5.806358 4.544350 5.563920 3.984398 4.186413 38 C 5.178995 5.152097 6.223796 4.913486 5.324936 39 H 4.432836 5.171881 6.169593 5.410775 5.098463 40 H 6.188937 5.417664 6.420447 4.733565 5.746776 26 27 28 29 30 26 H 0.000000 27 H 1.807136 0.000000 28 C 2.160246 2.146276 0.000000 29 H 2.408861 2.461397 1.124731 0.000000 30 H 3.089642 2.430173 1.123936 1.815076 0.000000 31 C 2.671463 3.329623 1.565046 2.384565 2.215201 32 C 3.109987 4.291033 2.573142 2.885793 3.438841 33 C 4.123002 4.555467 2.555689 3.212734 2.722668 34 C 4.407780 5.722925 4.116271 4.535742 4.871482 35 H 3.191372 4.454696 2.834827 2.715141 3.795037 36 C 5.324163 5.994483 4.145125 4.833042 4.350441 37 H 4.734397 4.891755 2.828040 3.280384 2.694678 38 C 5.357908 6.408114 4.678360 5.264844 5.169561 39 H 4.664294 6.191338 4.813176 5.143473 5.684116 40 H 6.191284 6.670241 4.871085 5.617662 4.865337 31 32 33 34 35 31 C 0.000000 32 C 1.460473 0.000000 33 C 1.476011 2.037321 0.000000 34 C 2.702732 1.652993 2.767811 0.000000 35 H 2.261622 1.074664 2.829998 2.309903 0.000000 36 C 2.743513 2.781682 1.706148 2.394844 3.687669 37 H 2.287402 2.823521 1.072894 3.655725 3.356294 38 C 3.150603 2.603276 2.627889 1.405617 3.427181 39 H 3.507305 2.340586 3.803065 1.070466 2.705255 40 H 3.582625 3.824888 2.408049 3.410957 4.724868 36 37 38 39 40 36 C 0.000000 37 H 2.357066 0.000000 38 C 1.408783 3.440233 0.000000 39 H 3.406184 4.692466 2.212636 0.000000 40 H 1.069861 2.769514 2.220166 4.373756 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7239453 0.4459780 0.3123852 Leave Link 202 at Thu May 7 16:23:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:23:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 549.786667680 ECS= 6.212875610 EG= 0.738474317 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 556.738017607 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 644.1778691156 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 Leave Link 301 at Thu May 7 16:23:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:23:28 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:23:29 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 16:23:29 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.235656531278210 DIIS: error= 2.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.235656531278210 IErMin= 1 ErrMin= 2.97D-03 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 7.18D-04 BMatP= 7.18D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.21D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.232858271095438 Delta-E= -0.002798260183 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.232858271095438 IErMin= 2 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 7.18D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: -0.561D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.554D+00 0.155D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=7.35D-03 DE=-2.80D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.232131385749767 Delta-E= -0.000726885346 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.232131385749767 IErMin= 3 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.243D+00-0.816D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.242D+00-0.814D+00 0.157D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.02D-03 DE=-7.27D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.232082331932134 Delta-E= -0.000049053818 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.232082331932134 IErMin= 4 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 6.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-01 0.246D+00-0.598D+00 0.142D+01 Coeff: -0.693D-01 0.246D+00-0.598D+00 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=4.19D-04 DE=-4.91D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.232078922983192 Delta-E= -0.000003408949 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.232078922983192 IErMin= 5 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.444D-01-0.567D-01-0.316D+00 0.134D+01 Coeff: -0.141D-01 0.444D-01-0.567D-01-0.316D+00 0.134D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.26D-04 DE=-3.41D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.232077761964661 Delta-E= -0.000001161019 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.232077761964661 IErMin= 6 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 7.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.385D-01 0.734D-01 0.448D-01-0.848D+00 0.176D+01 Coeff: 0.114D-01-0.385D-01 0.734D-01 0.448D-01-0.848D+00 0.176D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.42D-04 DE=-1.16D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.232076916586266 Delta-E= -0.000000845378 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.232076916586266 IErMin= 7 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.896D-02-0.208D-01 0.804D-01-0.117D+00-0.762D+00 Coeff-Com: 0.181D+01 Coeff: -0.258D-02 0.896D-02-0.208D-01 0.804D-01-0.117D+00-0.762D+00 Coeff: 0.181D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=3.87D-04 DE=-8.45D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.232076219023497 Delta-E= -0.000000697563 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.232076219023497 IErMin= 8 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.489D-02-0.122D-01 0.540D-01-0.107D+00-0.430D-01 Coeff-Com: -0.435D+00 0.154D+01 Coeff: -0.137D-02 0.489D-02-0.122D-01 0.540D-01-0.107D+00-0.430D-01 Coeff: -0.435D+00 0.154D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=3.31D-04 DE=-6.98D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.232075793301533 Delta-E= -0.000000425722 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.232075793301533 IErMin= 9 ErrMin= 9.69D-06 ErrMax= 9.69D-06 EMaxC= 1.00D-01 BMatC= 8.84D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-03 0.283D-02-0.614D-02 0.261D-01-0.615D-01 0.132D+00 Coeff-Com: -0.437D+00-0.164D+00 0.151D+01 Coeff: -0.884D-03 0.283D-02-0.614D-02 0.261D-01-0.615D-01 0.132D+00 Coeff: -0.437D+00-0.164D+00 0.151D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=3.24D-04 DE=-4.26D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.232075526148947 Delta-E= -0.000000267153 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.232075526148947 IErMin=10 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 8.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.853D-03-0.219D-02 0.158D-01-0.607D-01 0.118D+00 Coeff-Com: 0.404D-01-0.581D+00 0.201D+00 0.127D+01 Coeff: -0.205D-03 0.853D-03-0.219D-02 0.158D-01-0.607D-01 0.118D+00 Coeff: 0.404D-01-0.581D+00 0.201D+00 0.127D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.11D-04 DE=-2.67D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.232075420053207 Delta-E= -0.000000106096 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.232075420053207 IErMin=11 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 5.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-03 0.107D-02-0.222D-02 0.478D-02-0.126D-01 0.369D-01 Coeff-Com: 0.179D-01-0.837D-01-0.340D+00 0.849D-01 0.129D+01 Coeff: -0.283D-03 0.107D-02-0.222D-02 0.478D-02-0.126D-01 0.369D-01 Coeff: 0.179D-01-0.837D-01-0.340D+00 0.849D-01 0.129D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.79D-04 DE=-1.06D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.232075381963114 Delta-E= -0.000000038090 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.232075381963114 IErMin=12 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 9.23D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04 0.221D-04 0.532D-03 0.183D-02-0.194D-01 0.307D-01 Coeff-Com: 0.496D-01-0.620D-01-0.338D-01-0.245D+00 0.259D+00 0.102D+01 Coeff: -0.214D-04 0.221D-04 0.532D-03 0.183D-02-0.194D-01 0.307D-01 Coeff: 0.496D-01-0.620D-01-0.338D-01-0.245D+00 0.259D+00 0.102D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.95D-05 DE=-3.81D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.232075376515354 Delta-E= -0.000000005448 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.232075376515354 IErMin=13 ErrMin= 8.33D-07 ErrMax= 8.33D-07 EMaxC= 1.00D-01 BMatC= 7.98D-11 BMatP= 9.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.631D-03 0.119D-02-0.161D-02 0.118D-02-0.109D-01 Coeff-Com: 0.529D-02 0.161D-01 0.113D-01 0.245D-01-0.147D+00-0.150D+00 Coeff-Com: 0.125D+01 Coeff: 0.185D-03-0.631D-03 0.119D-02-0.161D-02 0.118D-02-0.109D-01 Coeff: 0.529D-02 0.161D-01 0.113D-01 0.245D-01-0.147D+00-0.150D+00 Coeff: 0.125D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=1.55D-05 DE=-5.45D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.232075376062994 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.232075376062994 IErMin=14 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 8.35D-12 BMatP= 7.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-05-0.468D-05 0.436D-04 0.244D-03-0.172D-02 0.116D-02 Coeff-Com: 0.305D-02-0.275D-02 0.154D-02-0.994D-02 0.346D-01 0.436D-02 Coeff-Com: -0.325D+00 0.129D+01 Coeff: 0.196D-05-0.468D-05 0.436D-04 0.244D-03-0.172D-02 0.116D-02 Coeff: 0.305D-02-0.275D-02 0.154D-02-0.994D-02 0.346D-01 0.436D-02 Coeff: -0.325D+00 0.129D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.74D-06 DE=-4.52D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.232075376011380 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.232075376011380 IErMin=15 ErrMin= 9.79D-08 ErrMax= 9.79D-08 EMaxC= 1.00D-01 BMatC= 9.23D-13 BMatP= 8.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.448D-04 0.832D-04-0.142D-03 0.285D-03-0.579D-03 Coeff-Com: -0.190D-03 0.116D-02 0.422D-03 0.230D-02-0.691D-02 0.104D-02 Coeff-Com: 0.527D-01-0.466D+00 0.142D+01 Coeff: 0.127D-04-0.448D-04 0.832D-04-0.142D-03 0.285D-03-0.579D-03 Coeff: -0.190D-03 0.116D-02 0.422D-03 0.230D-02-0.691D-02 0.104D-02 Coeff: 0.527D-01-0.466D+00 0.142D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.46D-06 DE=-5.16D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.232075376002285 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.232075376002285 IErMin=16 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 9.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-06-0.288D-05 0.186D-04-0.853D-04 0.118D-03 0.139D-03 Coeff-Com: -0.176D-03-0.618D-04-0.503D-03-0.602D-03 0.178D-02-0.556D-03 Coeff-Com: -0.119D-01 0.110D+00-0.572D+00 0.147D+01 Coeff: 0.400D-06-0.288D-05 0.186D-04-0.853D-04 0.118D-03 0.139D-03 Coeff: -0.176D-03-0.618D-04-0.503D-03-0.602D-03 0.178D-02-0.556D-03 Coeff: -0.119D-01 0.110D+00-0.572D+00 0.147D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.80D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.232075376001603 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.232075376001603 IErMin=17 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 1.44D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-05-0.132D-04 0.266D-04-0.546D-04 0.910D-04-0.355D-04 Coeff-Com: -0.323D-04-0.155D-04 0.829D-04 0.302D-04-0.234D-03 0.377D-03 Coeff-Com: 0.713D-03-0.827D-02 0.836D-01-0.507D+00 0.143D+01 Coeff: 0.399D-05-0.132D-04 0.266D-04-0.546D-04 0.910D-04-0.355D-04 Coeff: -0.323D-04-0.155D-04 0.829D-04 0.302D-04-0.234D-03 0.377D-03 Coeff: 0.713D-03-0.827D-02 0.836D-01-0.507D+00 0.143D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=8.65D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=8.65D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.232075376002 A.U. after 18 cycles Convg = 0.8653D-08 -V/T = 1.0016 KE=-1.432337330000D+02 PE=-1.086227879029D+03 EE= 5.855158182899D+02 Leave Link 502 at Thu May 7 16:23:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:23:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:23:29 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.1731752862 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:23:30 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.531D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:23:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:23:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.819342981805 Leave Link 401 at Thu May 7 16:23:31 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:23:36 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000409 CU -0.000592 UV -0.000591 TOTAL -230.508679 ITN= 1 MaxIt= 64 E= -230.5070874926 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5087528056 DE=-1.67D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5089443176 DE=-1.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5089568683 DE=-1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5089353565 DE= 2.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5089169252 DE= 1.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5089053226 DE= 1.16D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5088979586 DE= 7.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5088938152 DE= 4.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5088914538 DE= 2.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5088902056 DE= 1.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5088895634 DE= 6.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5088892661 DE= 2.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5088891482 DE= 1.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5088891224 DE= 2.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5088891388 DE=-1.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5088891718 DE=-3.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5088892081 DE=-3.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5088892418 DE=-3.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5088892707 DE=-2.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5088892942 DE=-2.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5088893128 DE=-1.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5088893272 DE=-1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5088893382 DE=-1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5088893465 DE=-8.29D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5214930169 ( 2) 0.8363365 ( 5)-0.2815214 ( 8) 0.2384369 ( 24)-0.1668420 ( 51) 0.1520798 ( 79)-0.1482128 ( 35) 0.1172825 ( 90)-0.1068575 ( 61)-0.1016285 ( 28) 0.0985393 ( 38) 0.0693600 ( 16)-0.0646772 ( 107)-0.0611797 ( 63) 0.0566160 ( 59)-0.0501407 ( 46) 0.0482439 ( 36)-0.0466821 ( 42) 0.0446575 ( 112) 0.0417917 ( 47)-0.0385720 ( 150)-0.0365868 ( 37)-0.0355476 ( 43)-0.0351418 ( 125)-0.0327097 ( 4)-0.0322753 ( 126) 0.0307732 ( 53) 0.0283546 ( 105)-0.0251968 ( 58)-0.0247679 ( 134)-0.0245752 ( 174) 0.0244153 ( 170) 0.0232335 ( 128) 0.0230205 ( 62)-0.0220047 ( 52) 0.0216012 ( 120)-0.0208947 ( 132)-0.0201138 ( 153) 0.0187908 ( 64) 0.0187676 ( 48)-0.0171898 ( 129)-0.0161788 ( 172) 0.0160038 ( 165) 0.0154490 ( 33) 0.0152418 ( 76) 0.0140612 ( 136)-0.0138531 ( 12)-0.0130557 ( 116)-0.0129622 ( 26) 0.0129528 ( 3)-0.0128122 ( ( 2) EIGENVALUE -230.5088893527 ( 3) 0.7841095 ( 7) 0.2718350 ( 26) 0.2644864 ( 14)-0.2461632 ( 29)-0.2165649 ( 12)-0.1902062 ( 55) 0.1479050 ( 110)-0.0890582 ( 44)-0.0868779 ( 57)-0.0791561 ( 60) 0.0764031 ( 13) 0.0691989 ( 21)-0.0641248 ( 34) 0.0609068 ( 66) 0.0546545 ( 40)-0.0470489 ( 75)-0.0470084 ( 119) 0.0469028 ( 88) 0.0464547 ( 130)-0.0416541 ( 124)-0.0396579 ( 146) 0.0389950 ( 157) 0.0379093 ( 50) 0.0347843 ( 85)-0.0311754 ( 22)-0.0301280 ( 97)-0.0278738 ( 158) 0.0271181 ( 103) 0.0269333 ( 98)-0.0266602 ( 72) 0.0264444 ( 74) 0.0263186 ( 122)-0.0251266 ( 108)-0.0250817 ( 100)-0.0226451 ( 92) 0.0222451 ( 141)-0.0219177 ( 30) 0.0216084 ( 8)-0.0215195 ( 143)-0.0213426 ( 10) 0.0208172 ( 67)-0.0187165 ( 56) 0.0177839 ( 27) 0.0174706 ( 117) 0.0155017 ( 83) 0.0151479 ( 149)-0.0151376 ( 17)-0.0142610 ( 5)-0.0142445 ( 166) 0.0138974 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.173277D+01 2 0.579654D-02 0.191657D+01 3 0.390002D+00 0.409198D-01 0.268572D+00 4 0.106012D-01 0.195029D-02 0.239789D-01 0.163790D+01 5 -0.132961D-01 0.387715D-02 0.198970D-01 0.476457D+00 0.357305D+00 6 -0.489569D-01 -0.222820D-02 0.276994D-01 0.803099D-04 -0.320812D-03 6 6 0.868840D-01 Density Matrix for State 1 1 2 3 4 5 1 0.180230D+01 2 -0.579655D-02 0.190103D+01 3 -0.390002D+00 -0.409198D-01 0.102448D+01 4 -0.106013D-01 -0.195022D-02 -0.239789D-01 0.934593D+00 5 0.132962D-01 -0.387710D-02 -0.198971D-01 -0.476457D+00 0.235440D+00 6 0.489569D-01 0.222817D-02 -0.276994D-01 -0.802504D-04 0.320814D-03 6 6 0.102163D+00 Final State Averaged Density Matrix 1 2 3 4 5 1 0.176754D+01 2 -0.449101D-08 0.190880D+01 3 -0.540480D-07 0.115027D-07 0.646525D+00 4 -0.525860D-07 0.375076D-07 0.320360D-07 0.128625D+01 5 0.580866D-07 0.254938D-07 -0.617452D-07 -0.272678D-07 0.296373D+00 6 -0.268692D-07 -0.114053D-07 0.995349D-08 0.297304D-07 0.120238D-08 6 6 0.945233D-01 MCSCF converged. Leave Link 510 at Thu May 7 16:27:09 2009, MaxMem= 157286400 cpu: 213.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:27:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:27:10 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0126037 Derivative Coupling -0.0000704029 0.0005413382 -0.0005732663 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001365415 0.0016808276 -0.0020014135 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0025774200 0.0364049337 -0.0428915734 -0.0316897096 -0.0470389919 0.0030463966 0.0280606559 0.0029422067 0.0462823414 0.0142637068 0.0080808989 0.0290035241 0.0001844472 0.0039580823 -0.0035550583 -0.0132608523 -0.0287973059 -0.0008452053 0.0001813842 0.0028637738 -0.0045417005 0.0003996535 0.0190828337 -0.0241675662 -0.0055706479 0.0009946941 0.0010634308 0.0050608865 -0.0007132913 -0.0008199095 Unscaled Gradient Difference -0.0000959779 0.0002807466 0.0002483064 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016255314 -0.0003450811 -0.0003443331 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1115444141 -0.0297968999 -0.0212493803 -0.0341383490 0.0821091034 -0.0395489533 -0.0340768420 -0.0226393439 0.0840197399 -0.0003594031 -0.0209449610 -0.0089580064 -0.0190752934 0.0176020933 -0.0105508107 0.0009506217 -0.0090740549 -0.0169718488 -0.0188275726 -0.0073608719 0.0183451971 -0.0165018726 -0.0004261984 0.0031210577 0.0064745573 -0.0040662277 -0.0051367033 0.0057312489 -0.0053383045 -0.0029742653 Gradient of iOther State -0.0035885686 -0.0013228281 -0.0017417635 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0116371926 0.0266291977 0.0183028001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0025492733 -0.0340968615 -0.0147712542 0.0400126032 0.0481080289 0.0526406671 0.0384270354 0.0740332021 0.0419657778 -0.0365962152 -0.0600748354 -0.0198060876 -0.0035620343 -0.0061214139 0.0000878826 -0.0371766179 -0.0349464507 -0.0664716454 -0.0037602703 -0.0018014801 -0.0065930496 -0.0113661228 -0.0117667286 -0.0048283115 0.0054900858 0.0014658929 0.0004822546 0.0030321853 -0.0001057233 0.0007327296 Gradient of iVec State. -0.0036845465 -0.0010420816 -0.0014934571 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0100116612 0.0262841166 0.0179584671 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1089951408 -0.0638937614 -0.0360206345 0.0058742542 0.1302171323 0.0130917139 0.0043501934 0.0513938582 0.1259855177 -0.0369556184 -0.0810197963 -0.0287640939 -0.0226373276 0.0114806793 -0.0104629281 -0.0362259962 -0.0440205056 -0.0834434943 -0.0225878429 -0.0091623520 0.0117521475 -0.0278679954 -0.0121929270 -0.0017072538 0.0119646432 -0.0026003348 -0.0046544486 0.0087634342 -0.0054440278 -0.0022415357 The angle between DerCp and UGrDif has cos=-0.009 and it is: 1.580 rad or : 90.54 degrees. The length**2 of DerCp is:0.0125 and GrDif is:0.0348 But the length of DerCp is:0.1119 and GrDif is:0.1867 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1119) and UGrDif(L=0.1867) is 90.54 degs Angle of Force (L=0.2752) and UGrDif(L=0.1867) is 39.05 degs Angle of Force (L=0.2752) and DerCp (L=0.1119) is 92.03 degs Projected Gradient of iVec State. -0.0035795438 -0.0013260719 -0.0018172612 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0118629297 0.0267951564 0.0182144462 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0185083142 -0.0272729614 -0.0146581675 0.0427636426 0.0329820706 0.0585724675 0.0452940593 0.0775115203 0.0330058738 -0.0355595221 -0.0564868902 -0.0165078792 -0.0007897050 -0.0083946368 0.0013688292 -0.0382296095 -0.0356217497 -0.0640747009 -0.0010239899 -0.0005388917 -0.0095605611 -0.0089512298 -0.0103876825 -0.0069482450 0.0041688495 0.0021228173 0.0012987885 0.0025524332 0.0006173195 0.0011064097 Projected Ivec Gradient: RMS= 0.01581 MAX= 0.07751 Leave Link 1003 at Thu May 7 16:28:17 2009, MaxMem= 157286400 cpu: 66.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.130217132 RMS 0.025125157 Leave Link 716 at Thu May 7 16:28:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:28:18 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.399886507 ECS= 1.934968688 EG= 0.234990178 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 85.569845372 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.8542672066 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 Leave Link 301 at Thu May 7 16:28:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:28:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:28:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:28:21 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.305967085599860 DIIS: error= 3.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.305967085599860 IErMin= 1 ErrMin= 3.01D-03 ErrMax= 3.01D-03 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.58D-03 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.303911802074623 Delta-E= -0.002055283525 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.303911802074623 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 8.98D-05 BMatP= 5.04D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.584D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.576D+00 0.158D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=7.48D-03 DE=-2.06D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.303331591028311 Delta-E= -0.000580211046 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.303331591028311 IErMin= 3 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 5.08D-06 BMatP= 8.98D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.279D+00-0.913D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.279D+00-0.911D+00 0.163D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=2.06D-03 DE=-5.80D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.303288888676406 Delta-E= -0.000042702352 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.303288888676406 IErMin= 4 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 5.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-01 0.330D+00-0.687D+00 0.145D+01 Coeff: -0.979D-01 0.330D+00-0.687D+00 0.145D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=9.48D-05 MaxDP=3.72D-04 DE=-4.27D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.303286313679806 Delta-E= -0.000002574997 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.303286313679806 IErMin= 5 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-02 0.289D-01-0.225D-01-0.381D+00 0.138D+01 Coeff: -0.986D-02 0.289D-01-0.225D-01-0.381D+00 0.138D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=3.10D-04 DE=-2.57D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.303285270352831 Delta-E= -0.000001043327 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.303285270352831 IErMin= 6 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 5.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01-0.533D-01 0.710D-01 0.384D+00-0.208D+01 0.266D+01 Coeff: 0.169D-01-0.533D-01 0.710D-01 0.384D+00-0.208D+01 0.266D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=9.47D-05 MaxDP=4.93D-04 DE=-1.04D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.303284156267580 Delta-E= -0.000001114085 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.303284156267580 IErMin= 7 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.747D-01-0.129D+00-0.112D+00 0.152D+01-0.303D+01 Coeff-Com: 0.270D+01 Coeff: -0.227D-01 0.747D-01-0.129D+00-0.112D+00 0.152D+01-0.303D+01 Coeff: 0.270D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=5.92D-04 DE=-1.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.303283345056443 Delta-E= -0.000000811211 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.303283345056443 IErMin= 8 ErrMin= 9.18D-06 ErrMax= 9.18D-06 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-02-0.287D-01 0.462D-01 0.639D-01-0.652D+00 0.145D+01 Coeff-Com: -0.206D+01 0.217D+01 Coeff: 0.901D-02-0.287D-01 0.462D-01 0.639D-01-0.652D+00 0.145D+01 Coeff: -0.206D+01 0.217D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=4.18D-04 DE=-8.11D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.303283059719760 Delta-E= -0.000000285337 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.303283059719760 IErMin= 9 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.401D-02-0.696D-02 0.108D-01-0.272D-01 0.146D-01 Coeff-Com: 0.155D+00-0.820D+00 0.167D+01 Coeff: -0.126D-02 0.401D-02-0.696D-02 0.108D-01-0.272D-01 0.146D-01 Coeff: 0.155D+00-0.820D+00 0.167D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=2.07D-04 DE=-2.85D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.303283004841106 Delta-E= -0.000000054879 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.303283004841106 IErMin=10 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.473D-02 0.763D-02 0.461D-02-0.738D-01 0.150D+00 Coeff-Com: -0.147D+00 0.181D+00-0.588D+00 0.147D+01 Coeff: 0.156D-02-0.473D-02 0.763D-02 0.461D-02-0.738D-01 0.150D+00 Coeff: -0.147D+00 0.181D+00-0.588D+00 0.147D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=6.01D-05 DE=-5.49D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.303282999946063 Delta-E= -0.000000004895 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.303282999946063 IErMin=11 ErrMin= 5.77D-07 ErrMax= 5.77D-07 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.680D-03-0.546D-03-0.698D-02 0.369D-01-0.612D-01 Coeff-Com: 0.568D-01-0.546D-01 0.139D+00-0.576D+00 0.147D+01 Coeff: -0.259D-03 0.680D-03-0.546D-03-0.698D-02 0.369D-01-0.612D-01 Coeff: 0.568D-01-0.546D-01 0.139D+00-0.576D+00 0.147D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.24D-05 DE=-4.90D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.303282999597002 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.303282999597002 IErMin=12 ErrMin= 2.24D-07 ErrMax= 2.24D-07 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.759D-03 0.126D-02-0.458D-03-0.734D-02 0.165D-01 Coeff-Com: -0.171D-01 0.185D-01-0.549D-01 0.232D+00-0.760D+00 0.157D+01 Coeff: 0.249D-03-0.759D-03 0.126D-02-0.458D-03-0.734D-02 0.165D-01 Coeff: -0.171D-01 0.185D-01-0.549D-01 0.232D+00-0.760D+00 0.157D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=2.64D-06 DE=-3.49D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.303282999560224 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 7.75D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.303282999560224 IErMin=13 ErrMin= 7.75D-08 ErrMax= 7.75D-08 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 3.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-04 0.226D-03-0.278D-03-0.128D-02 0.805D-02-0.135D-01 Coeff-Com: 0.116D-01-0.981D-02 0.264D-01-0.117D+00 0.397D+00-0.109D+01 Coeff-Com: 0.178D+01 Coeff: -0.794D-04 0.226D-03-0.278D-03-0.128D-02 0.805D-02-0.135D-01 Coeff: 0.116D-01-0.981D-02 0.264D-01-0.117D+00 0.397D+00-0.109D+01 Coeff: 0.178D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=1.38D-06 DE=-3.68D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.303282999553716 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.303282999553716 IErMin=14 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 4.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-04-0.233D-03 0.372D-03 0.177D-03-0.362D-02 0.706D-02 Coeff-Com: -0.667D-02 0.574D-02-0.158D-01 0.727D-01-0.251D+00 0.723D+00 Coeff-Com: -0.148D+01 0.195D+01 Coeff: 0.768D-04-0.233D-03 0.372D-03 0.177D-03-0.362D-02 0.706D-02 Coeff: -0.667D-02 0.574D-02-0.158D-01 0.727D-01-0.251D+00 0.723D+00 Coeff: -0.148D+01 0.195D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=8.52D-08 MaxDP=5.10D-07 DE=-6.51D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.303282999552664 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.303282999552664 IErMin=15 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 7.73D-15 BMatP= 6.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04 0.903D-04-0.127D-03-0.272D-03 0.226D-02-0.397D-02 Coeff-Com: 0.350D-02-0.291D-02 0.855D-02-0.398D-01 0.137D+00-0.404D+00 Coeff-Com: 0.879D+00-0.142D+01 0.184D+01 Coeff: -0.309D-04 0.903D-04-0.127D-03-0.272D-03 0.226D-02-0.397D-02 Coeff: 0.350D-02-0.291D-02 0.855D-02-0.398D-01 0.137D+00-0.404D+00 Coeff: 0.879D+00-0.142D+01 0.184D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.63D-07 DE=-1.05D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.303282999552636 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.68D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.303282999552636 IErMin=16 ErrMin= 3.68D-09 ErrMax= 3.68D-09 EMaxC= 1.00D-01 BMatC= 9.85D-16 BMatP= 7.73D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.91D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.908D-06-0.216D-05-0.183D-04 0.445D-04-0.184D-04-0.527D-04 Coeff-Com: 0.410D-04-0.629D-03 0.396D-02-0.146D-01 0.467D-01-0.120D+00 Coeff-Com: 0.265D+00-0.738D+00 0.156D+01 Coeff: 0.908D-06-0.216D-05-0.183D-04 0.445D-04-0.184D-04-0.527D-04 Coeff: 0.410D-04-0.629D-03 0.396D-02-0.146D-01 0.467D-01-0.120D+00 Coeff: 0.265D+00-0.738D+00 0.156D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=7.41D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.303282999552650 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.60D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.303282999552636 IErMin=16 ErrMin= 1.60D-09 ErrMax= 1.60D-09 EMaxC= 1.00D-01 BMatC= 1.22D-16 BMatP= 9.85D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.53D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.631D-06 0.123D-04-0.328D-04 0.371D-04-0.849D-05 0.241D-04 Coeff-Com: 0.933D-04-0.853D-03 0.349D-02-0.119D-01 0.327D-01-0.789D-01 Coeff-Com: 0.300D+00-0.982D+00 0.174D+01 Coeff: -0.631D-06 0.123D-04-0.328D-04 0.371D-04-0.849D-05 0.241D-04 Coeff: 0.933D-04-0.853D-03 0.349D-02-0.119D-01 0.327D-01-0.789D-01 Coeff: 0.300D+00-0.982D+00 0.174D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=2.88D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=3.24D-09 MaxDP=2.88D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.303282999553 A.U. after 18 cycles Convg = 0.3238D-08 -V/T = 1.0062 KE=-4.917221833418D+01 PE=-1.640661506637D+02 EE= 9.668738479082D+01 Leave Link 502 at Thu May 7 16:28:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:28:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.303282999553 ONIOM: gridpoint 2 method: high system: model energy: -230.508889352717 ONIOM: gridpoint 3 method: low system: real energy: 0.232075376002 ONIOM: extrapolated energy = -230.580096976268 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1123) and UGrDif(L=0.1864) is 90.56 degs Angle of Force (L=0.2733) and UGrDif(L=0.1864) is 38.49 degs Angle of Force (L=0.2733) and DerCp (L=0.1123) is 91.95 degs Conical Intersection: SCoef= 0.13520985 EDif= -0.01260366 (' Scaled Projected Gradient of iVec State. ') -0.0026001736 -0.0009347773 -0.0012896184 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0084314600 0.0193576285 0.0131589503 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004770714 -0.0240236963 -0.0122591388 0.0383767018 0.0441209426 0.0533007456 0.0406305197 0.0744880723 0.0439539481 -0.0356752791 -0.0593095970 -0.0178368910 -0.0033262436 -0.0060736728 -0.0000167358 -0.0380400421 -0.0366907045 -0.0663267233 -0.0035275847 -0.0015310139 -0.0071003064 -0.0121385049 -0.0108918422 -0.0069100850 0.0050560560 0.0015775570 0.0006109033 0.0032901618 -0.0000888964 0.0007149513 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:28:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002600174 0.000934777 0.001289618 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.008431460 -0.019357629 -0.013158950 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000477071 0.024023696 0.012259139 32 6 -0.038376702 -0.044120943 -0.053300746 33 6 -0.040630520 -0.074488072 -0.043953948 34 6 0.035675279 0.059309597 0.017836891 35 1 0.003326244 0.006073673 0.000016736 36 6 0.038040042 0.036690704 0.066326723 37 1 0.003527585 0.001531014 0.007100306 38 6 0.012138505 0.010891842 0.006910085 39 1 -0.005056056 -0.001577557 -0.000610903 40 1 -0.003290162 0.000088896 -0.000714951 ------------------------------------------------------------------- Cartesian Forces: Max 0.074488072 RMS 0.015683117 Leave Link 716 at Thu May 7 16:28:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086036647 RMS 0.008209674 Search for a local minimum. Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- 0.00513 0.00528 0.00538 0.00567 0.00719 Eigenvalues --- 0.00876 0.01017 0.01052 0.01107 0.01489 Eigenvalues --- 0.01744 0.01925 0.02122 0.02202 0.02254 Eigenvalues --- 0.02838 0.03072 0.03414 0.03673 0.03682 Eigenvalues --- 0.03738 0.03850 0.04173 0.04495 0.04787 Eigenvalues --- 0.04873 0.04909 0.04971 0.04977 0.04982 Eigenvalues --- 0.05030 0.05372 0.05730 0.05943 0.06523 Eigenvalues --- 0.07048 0.07245 0.07508 0.08189 0.08196 Eigenvalues --- 0.08276 0.08328 0.08348 0.08425 0.08444 Eigenvalues --- 0.08673 0.08787 0.09461 0.09698 0.10913 Eigenvalues --- 0.11934 0.12118 0.12183 0.12204 0.12256 Eigenvalues --- 0.12286 0.12547 0.13903 0.14319 0.15615 Eigenvalues --- 0.15869 0.15966 0.16021 0.17005 0.18119 Eigenvalues --- 0.20368 0.21846 0.21854 0.21891 0.21923 Eigenvalues --- 0.22881 0.23958 0.27254 0.29394 0.29895 Eigenvalues --- 0.30079 0.30328 0.30433 0.30563 0.30640 Eigenvalues --- 0.30666 0.30766 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.34767 0.36175 0.36480 Eigenvalues --- 0.36486 0.36492 0.36814 0.38225 0.42481 Eigenvalues --- 0.44765 0.53449 0.77494 1.347281000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.42 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02461788 RMS(Int)= 0.00066532 Iteration 2 RMS(Cart)= 0.00072171 RMS(Int)= 0.00024449 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00024449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.86251 0.00065 0.00000 -0.00343 -0.00343 2.85909 R4 2.82104 0.00014 0.00000 0.00316 0.00318 2.82422 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.85424 -0.00118 0.00000 -0.00504 -0.00500 2.84923 R8 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.84354 -0.00239 0.00000 -0.00663 -0.00667 2.83687 R11 2.12535 0.00000 0.00000 0.00001 0.00001 2.12535 R12 2.11991 0.00000 0.00000 0.00001 0.00001 2.11992 R13 2.85881 -0.00126 0.00000 -0.00270 -0.00267 2.85615 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.11995 0.00000 0.00000 -0.00001 -0.00001 2.11994 R16 2.85354 -0.00268 0.00000 -0.00545 -0.00548 2.84806 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12009 0.00000 0.00000 0.00001 0.00001 2.12010 R19 2.85710 -0.00134 0.00000 -0.00300 -0.00300 2.85410 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.84560 -0.00233 0.00000 -0.00573 -0.00578 2.83982 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R25 2.85875 -0.00121 0.00000 -0.00367 -0.00367 2.85508 R26 2.12064 0.00000 0.00000 0.00001 0.00001 2.12066 R27 2.12118 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.87647 0.00062 0.00000 0.00121 0.00117 2.87764 R29 2.12543 0.00000 0.00000 0.00001 0.00001 2.12544 R30 2.12393 0.00000 0.00000 -0.00002 -0.00002 2.12392 R31 2.95751 -0.02180 0.00000 0.00243 0.00245 2.95996 R32 2.75989 -0.01555 0.00000 -0.02208 -0.02190 2.73799 R33 2.78926 -0.01962 0.00000 -0.02323 -0.02300 2.76626 R34 3.12370 -0.07264 0.00000 -0.04992 -0.04994 3.07377 R35 2.03082 -0.00008 0.00000 0.00087 0.00087 2.03169 R36 3.22415 -0.08604 0.00000 -0.03193 -0.03183 3.19233 R37 2.02748 0.00015 0.00000 0.00052 0.00052 2.02800 R38 2.65623 -0.02169 0.00000 -0.02126 -0.02156 2.63467 R39 2.02289 0.00140 0.00000 0.00105 0.00105 2.02394 R40 2.66221 -0.02186 0.00000 -0.01944 -0.01962 2.64259 R41 2.02174 0.00111 0.00000 0.00019 0.00019 2.02194 A1 1.87949 0.00075 0.00000 0.00168 0.00168 1.88118 A2 1.87563 -0.00195 0.00000 -0.00460 -0.00463 1.87100 A3 1.91751 -0.00104 0.00000 -0.00022 -0.00020 1.91732 A4 1.90483 -0.00140 0.00000 0.00017 0.00018 1.90501 A5 1.90709 -0.00247 0.00000 -0.00401 -0.00406 1.90303 A6 1.97670 0.00591 0.00000 0.00682 0.00687 1.98357 A7 1.90094 -0.00026 0.00000 -0.00080 -0.00084 1.90010 A8 1.90076 0.00009 0.00000 0.00452 0.00451 1.90527 A9 1.94704 0.00027 0.00000 -0.00837 -0.00829 1.93874 A10 1.87722 0.00005 0.00000 0.00141 0.00141 1.87863 A11 1.92785 0.00060 0.00000 0.00362 0.00362 1.93147 A12 1.90852 -0.00076 0.00000 0.00000 -0.00005 1.90847 A13 1.90968 -0.00007 0.00000 -0.00031 -0.00030 1.90938 A14 1.90341 0.00058 0.00000 0.00010 0.00006 1.90347 A15 1.96924 -0.00086 0.00000 -0.00009 -0.00006 1.96918 A16 1.87110 -0.00013 0.00000 0.00062 0.00062 1.87173 A17 1.90190 0.00012 0.00000 -0.00227 -0.00230 1.89960 A18 1.90597 0.00039 0.00000 0.00200 0.00201 1.90798 A19 1.90985 -0.00062 0.00000 0.00148 0.00143 1.91129 A20 1.89942 0.00060 0.00000 -0.00186 -0.00186 1.89755 A21 1.96833 0.00005 0.00000 0.00178 0.00185 1.97019 A22 1.86233 0.00000 0.00000 -0.00093 -0.00091 1.86142 A23 1.92473 -0.00032 0.00000 0.00177 0.00177 1.92650 A24 1.89594 0.00030 0.00000 -0.00249 -0.00254 1.89340 A25 1.90283 0.00213 0.00000 0.00134 0.00134 1.90416 A26 1.93322 0.00136 0.00000 0.00132 0.00140 1.93462 A27 1.94919 -0.00583 0.00000 -0.00375 -0.00388 1.94531 A28 1.85555 -0.00092 0.00000 -0.00172 -0.00174 1.85380 A29 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0.00000 0.00492 0.00494 0.91728 D63 3.03091 -0.00125 0.00000 0.00471 0.00471 3.03562 D64 3.02544 0.00015 0.00000 0.00408 0.00412 3.02956 D65 -1.21714 0.00029 0.00000 0.00444 0.00447 -1.21267 D66 0.90142 -0.00034 0.00000 0.00423 0.00425 0.90567 D67 0.98883 0.00011 0.00000 0.00294 0.00297 0.99180 D68 3.02944 0.00025 0.00000 0.00330 0.00332 3.03275 D69 -1.13518 -0.00038 0.00000 0.00309 0.00309 -1.13209 D70 0.49192 0.00054 0.00000 0.00366 0.00374 0.49566 D71 2.53654 0.00050 0.00000 0.00141 0.00151 2.53805 D72 -1.64451 0.00030 0.00000 0.00198 0.00212 -1.64240 D73 -1.63071 0.00016 0.00000 0.00355 0.00355 -1.62716 D74 0.41391 0.00011 0.00000 0.00130 0.00132 0.41523 D75 2.51604 -0.00009 0.00000 0.00187 0.00193 2.51797 D76 2.60922 0.00002 0.00000 0.00320 0.00321 2.61243 D77 -1.62935 -0.00003 0.00000 0.00096 0.00099 -1.62836 D78 0.47278 -0.00023 0.00000 0.00153 0.00159 0.47438 D79 3.07020 0.00115 0.00000 0.00564 0.00565 3.07585 D80 -1.18132 0.00021 0.00000 0.00185 0.00189 -1.17942 D81 0.81296 0.00154 0.00000 0.00980 0.00993 0.82290 D82 0.92312 0.00046 0.00000 0.00264 0.00264 0.92576 D83 2.95479 -0.00048 0.00000 -0.00115 -0.00112 2.95368 D84 -1.33411 0.00085 0.00000 0.00681 0.00692 -1.32719 D85 -1.09693 0.00049 0.00000 0.00485 0.00483 -1.09210 D86 0.93474 -0.00045 0.00000 0.00106 0.00108 0.93582 D87 2.92902 0.00088 0.00000 0.00902 0.00911 2.93814 D88 1.77429 0.00461 0.00000 -0.05728 -0.05767 1.71662 D89 -2.75758 -0.00358 0.00000 -0.00475 -0.00441 -2.76199 D90 -0.26555 0.00345 0.00000 -0.05419 -0.05450 -0.32005 D91 1.48576 -0.00474 0.00000 -0.00166 -0.00123 1.48453 D92 -2.52177 0.00506 0.00000 -0.04799 -0.04836 -2.57013 D93 -0.77045 -0.00313 0.00000 0.00453 0.00490 -0.76555 D94 -3.06596 0.00388 0.00000 0.02465 0.02512 -3.04084 D95 0.08247 0.00153 0.00000 0.10369 0.10373 0.18620 D96 1.18855 0.00165 0.00000 -0.02117 -0.02081 1.16774 D97 -1.94620 -0.00070 0.00000 0.05787 0.05779 -1.88841 D98 3.04256 -0.00218 0.00000 -0.01879 -0.01906 3.02349 D99 -0.15118 0.00042 0.00000 -0.12614 -0.12596 -0.27714 D100 -1.17726 -0.00322 0.00000 0.02827 0.02798 -1.14928 D101 1.91219 -0.00062 0.00000 -0.07908 -0.07892 1.83328 D102 -0.73825 -0.00445 0.00000 0.01668 0.01663 -0.72162 D103 2.26306 -0.00179 0.00000 0.00590 0.00581 2.26887 D104 2.39726 -0.00241 0.00000 -0.05373 -0.05370 2.34355 D105 -0.88462 0.00025 0.00000 -0.06451 -0.06452 -0.94914 D106 0.74194 0.00473 0.00000 -0.02615 -0.02591 0.71603 D107 -2.34098 0.00242 0.00000 -0.00691 -0.00685 -2.34783 D108 -2.35400 0.00293 0.00000 0.06799 0.06815 -2.28585 D109 0.84627 0.00062 0.00000 0.08723 0.08721 0.93347 D110 3.11797 0.00159 0.00000 0.00630 0.00626 3.12423 D111 0.00533 -0.00230 0.00000 -0.00820 -0.00833 -0.00301 D112 0.13140 -0.00188 0.00000 0.01824 0.01824 0.14965 D113 -2.98124 -0.00577 0.00000 0.00375 0.00365 -2.97759 D114 -3.12747 -0.00091 0.00000 -0.00312 -0.00320 -3.13066 D115 -0.01468 0.00296 0.00000 0.01135 0.01135 -0.00333 D116 -0.05015 0.00173 0.00000 -0.02465 -0.02467 -0.07482 D117 3.06264 0.00560 0.00000 -0.01019 -0.01013 3.05251 Item Value Threshold Converged? Maximum Force 0.086037 0.000450 NO RMS Force 0.008210 0.000300 NO Maximum Displacement 0.175054 0.001800 NO RMS Displacement 0.024661 0.001200 NO Predicted change in Energy=-7.006173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:28:24 2009, MaxMem= 157286400 cpu: 0.3 (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 2.439935 4.481579 1.286883 2 1 0 2.057131 3.657691 1.948739 3 1 0 1.555061 4.948976 0.773542 4 6 0 3.335208 3.841816 0.248497 5 1 0 3.610206 4.613406 -0.518547 6 1 0 2.767670 3.027808 -0.276206 7 6 0 4.572010 3.258766 0.883858 8 1 0 4.340184 2.952018 1.938307 9 1 0 4.868521 2.332210 0.325634 10 6 0 5.725853 4.218965 0.900886 11 1 0 5.402867 5.185873 1.375958 12 1 0 6.009533 4.459795 -0.157411 13 6 0 6.941068 3.664989 1.608497 14 1 0 7.485626 2.972229 0.914786 15 1 0 6.639706 3.047335 2.495163 16 6 0 7.879636 4.764379 2.034958 17 1 0 8.909723 4.344415 2.177023 18 1 0 7.964242 5.530207 1.219463 19 6 0 7.410193 5.405444 3.319380 20 1 0 6.286413 5.400315 3.363705 21 1 0 7.775162 4.798875 4.189570 22 6 0 7.902496 6.818857 3.454342 23 1 0 9.021641 6.816910 3.528545 24 1 0 7.632866 7.392610 2.528150 25 6 0 7.319543 7.516142 4.661243 26 1 0 7.082488 6.762046 5.457788 27 1 0 8.090771 8.213739 5.083760 28 6 0 6.065889 8.334225 4.382033 29 1 0 5.712897 8.730061 5.373871 30 1 0 6.330913 9.215792 3.737196 31 6 0 5.275534 7.276986 3.538813 32 6 0 4.262290 6.487242 4.208814 33 6 0 4.233015 7.811227 2.660993 34 6 0 3.498920 5.276622 3.435906 35 1 0 3.889589 6.672854 5.200042 36 6 0 3.443104 6.774859 1.585939 37 1 0 3.801216 8.792481 2.709850 38 6 0 3.127612 5.519062 2.114102 39 1 0 3.459267 4.331878 3.938867 40 1 0 3.303072 7.102675 0.577102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124004 0.000000 3 H 1.124713 1.816749 0.000000 4 C 1.512963 2.134996 2.161111 0.000000 5 H 2.155572 3.068051 2.450658 1.122200 0.000000 6 H 2.159655 2.419091 2.502655 1.122507 1.811827 7 C 2.490672 2.760024 3.459908 1.507749 2.174133 8 H 2.524848 2.389648 3.619589 2.158048 3.054375 9 H 3.382575 3.506463 4.245833 2.153115 2.738585 10 C 3.318918 3.856494 4.236111 2.506598 2.578049 11 H 3.046790 3.722549 3.901876 2.711618 2.670300 12 H 3.850777 4.549805 4.576930 2.774648 2.431210 13 C 4.585898 4.895780 5.599540 3.857861 4.064290 14 H 5.279734 5.568436 6.252926 4.292562 4.445985 15 H 4.599464 4.655224 5.695071 4.074114 4.551142 16 C 5.498176 5.927374 6.451783 4.969345 4.977069 17 H 6.532176 6.890699 7.511745 5.920054 5.951751 18 H 5.623356 6.239561 6.450913 5.022090 4.776906 19 C 5.448673 5.795565 6.400955 5.336736 5.458655 20 H 4.466840 4.788079 5.412795 4.565419 4.780502 21 H 6.082016 6.246560 7.097988 6.013419 6.288690 22 C 6.324581 6.813817 7.139543 6.324582 6.250730 23 H 7.334689 7.809023 8.174903 7.207316 7.107602 24 H 6.081231 6.736034 6.781571 6.022858 5.760914 25 C 6.663741 7.066704 7.411735 6.989129 7.001092 26 H 6.644568 6.870565 7.468724 7.050289 7.238093 27 H 7.763841 8.184787 8.482462 8.069006 8.026438 28 C 6.129467 6.622766 6.695423 6.687636 6.624995 29 H 6.742800 7.129172 7.262729 7.471131 7.489243 30 H 6.599736 7.235764 7.056751 7.072828 6.833415 31 C 4.574507 5.097622 5.187319 5.137260 5.131292 32 C 3.985140 4.239932 4.636426 4.851996 5.126834 33 C 4.023663 4.742746 4.350447 4.731006 4.552299 34 C 2.524251 2.628946 3.312721 3.499292 4.011227 35 H 4.713385 4.797924 5.292984 5.730612 6.084542 36 C 2.520896 3.430639 2.749281 3.225390 3.021369 37 H 4.739387 5.476056 4.854588 5.548379 5.284288 38 C 1.494511 2.153597 2.143599 2.517287 2.825589 39 H 2.845078 2.526089 3.745143 3.724833 4.468846 40 H 2.849374 3.911735 2.780747 3.277532 2.737013 6 7 8 9 10 6 H 0.000000 7 C 2.157483 0.000000 8 H 2.717096 1.122364 0.000000 9 H 2.293390 1.121623 1.806658 0.000000 10 C 3.399301 1.501208 2.145105 2.150762 0.000000 11 H 3.785651 2.155511 2.536857 3.087410 1.124689 12 H 3.546036 2.143172 3.074435 2.462084 1.121814 13 C 4.623349 2.510489 2.716929 2.778037 1.511407 14 H 4.866278 2.927836 3.307841 2.757892 2.156698 15 H 4.761673 2.629900 2.367905 2.890563 2.179349 16 C 5.872764 3.812125 3.977652 4.231318 2.494469 17 H 6.743634 4.654747 4.782933 4.879337 3.432389 18 H 5.958471 4.096256 4.505285 4.539780 2.613662 19 C 6.335172 4.312224 4.165527 4.986720 3.177081 20 H 5.591002 3.697980 3.437111 4.544619 2.788421 21 H 6.939367 4.853849 4.503126 5.427983 3.918087 22 C 7.392935 5.511241 5.471826 6.254904 4.244685 23 H 8.242910 6.281240 6.275531 6.900694 4.951376 24 H 7.112387 5.400111 5.559544 6.172546 4.044343 25 C 8.077320 6.320034 6.092798 7.188753 5.248953 26 H 8.089554 6.284609 5.867137 7.131908 5.391946 27 H 9.162888 7.387328 7.186549 8.222836 6.248799 28 C 7.793298 6.342648 6.157760 7.342495 5.400867 29 H 8.550639 7.169164 6.860993 8.193300 6.352775 30 H 8.191169 6.835308 6.814241 7.820553 5.777459 31 C 6.236928 4.867220 4.705513 5.911090 4.063611 32 C 5.858070 4.644816 4.202271 5.719344 4.269600 33 C 5.801334 4.898778 4.913825 5.989774 4.269764 34 C 4.401326 3.425816 2.890383 4.496572 3.536127 35 H 6.673407 5.545371 4.968559 6.599951 5.279790 36 C 4.238418 3.759024 3.942466 4.832940 3.494687 37 H 6.573903 5.877956 5.915807 6.968409 5.281441 38 C 3.471236 2.951055 2.844460 4.047889 3.148492 39 H 4.466067 3.423865 2.585009 4.363499 3.792030 40 H 4.197539 4.059549 4.489591 5.027046 3.780276 11 12 13 14 15 11 H 0.000000 12 H 1.801792 0.000000 13 C 2.175599 2.148931 0.000000 14 H 3.074213 2.353999 1.121469 0.000000 15 H 2.712146 3.070555 1.121825 1.794105 0.000000 16 C 2.597369 2.897678 1.507129 2.149844 2.167362 17 H 3.694293 3.724782 2.158806 2.346101 2.633745 18 H 2.589150 2.619628 2.162700 2.620143 3.089735 19 C 2.802580 3.865770 2.485233 3.421738 2.614128 20 H 2.185813 3.655065 2.553564 3.651153 2.532923 21 H 3.700536 4.704112 2.939957 3.760941 2.688526 22 C 3.637920 4.710971 3.778674 4.628139 4.091338 23 H 4.515466 5.311785 4.236741 4.896187 4.577247 24 H 3.342174 4.295213 3.901219 4.707907 4.457451 25 C 4.460594 5.854640 4.928883 5.891576 5.012417 26 H 4.686874 6.162958 4.942551 5.929933 4.772032 27 H 5.490045 6.774475 5.838698 6.724579 5.958033 28 C 4.403203 5.968327 5.500928 6.541288 5.642761 29 H 5.351700 6.994158 6.429728 7.495241 6.437338 30 H 4.762033 6.155547 5.976209 6.948485 6.299831 31 C 3.011130 4.705039 4.421159 5.504630 4.565098 32 C 3.319570 5.121262 4.680023 5.796191 4.519034 33 C 3.148388 4.725623 5.062865 6.086429 5.339881 34 C 2.806534 4.458959 4.217247 5.249772 3.964752 35 H 4.373184 6.172041 5.590883 6.707423 5.293761 36 C 2.531727 3.871091 4.680551 5.590387 4.993936 37 H 4.165593 5.645353 6.112514 7.118459 6.411694 38 C 2.415089 3.819330 4.270325 5.188160 4.311548 39 H 3.327971 4.826978 4.242441 5.215868 3.721495 40 H 2.953208 3.853473 5.110428 5.887985 5.590873 16 17 18 19 20 16 C 0.000000 17 H 1.121442 0.000000 18 H 1.121910 1.793588 0.000000 19 C 1.510325 2.163181 2.175359 0.000000 20 H 2.169872 3.066741 2.725758 1.124666 0.000000 21 H 2.157420 2.354593 3.064659 1.121766 1.805591 22 C 2.497209 2.961235 2.580527 1.502769 2.152254 23 H 2.783498 2.819994 2.847026 2.152382 3.084701 24 H 2.685467 3.323424 2.300222 2.150455 2.545648 25 C 3.844903 4.331267 4.025597 2.502771 2.688435 26 H 4.042510 4.466223 4.500925 2.553537 2.621685 27 H 4.608455 4.908306 4.706394 3.385668 3.758942 28 C 4.641362 5.372899 4.633369 3.393250 3.113430 29 H 5.618695 6.298684 5.706726 4.260848 3.931525 30 H 5.011111 5.728414 4.752924 3.982232 3.833972 31 C 3.918689 4.864337 3.957243 2.847383 2.138792 32 C 4.558410 5.506226 4.853513 3.445385 2.447998 33 C 4.793021 5.841628 4.604685 4.039274 3.243878 34 C 4.627713 5.632992 4.991596 3.915129 2.791170 35 H 5.438797 6.305713 5.809772 4.187825 3.276622 36 C 4.891469 6.011686 4.703632 4.540696 3.624118 37 H 5.771880 6.794560 5.494950 4.986809 4.255645 38 C 4.812228 5.900556 4.918688 4.450405 3.399063 39 H 4.832349 5.728152 5.396847 4.140788 3.076544 40 H 5.342088 6.449983 4.961027 5.221984 4.423065 21 22 23 24 25 21 H 0.000000 22 C 2.153393 0.000000 23 H 2.462342 1.121603 0.000000 24 H 3.083509 1.122375 1.805801 0.000000 25 C 2.795283 1.510844 2.160802 2.159517 0.000000 26 H 2.437666 2.165510 2.735928 3.046851 1.122203 27 H 3.544077 2.153171 2.288305 2.723062 1.122477 28 C 3.931585 2.555402 3.430329 2.603639 1.522783 29 H 4.594533 3.483050 4.244191 3.684179 2.136059 30 H 4.669011 2.880135 3.610843 2.545755 2.172571 31 C 3.579477 2.667948 3.774266 2.567454 2.344145 32 C 3.897592 3.732332 4.819011 3.873643 3.257319 33 C 4.894653 3.883207 4.967117 3.428101 3.689815 34 C 4.368352 4.665867 5.734240 4.731906 4.595004 35 H 4.430635 4.378608 5.399315 4.655016 3.572957 36 C 5.426799 4.835189 5.907247 4.338604 5.003377 37 H 5.825008 4.611937 5.641452 4.083405 4.220854 38 C 5.140618 5.126912 6.198760 4.896828 5.296087 39 H 4.348320 5.114891 6.106042 5.364432 5.055996 40 H 6.193303 5.432657 6.441638 4.757916 5.743100 26 27 28 29 30 26 H 0.000000 27 H 1.806639 0.000000 28 C 2.159275 2.146412 0.000000 29 H 2.399147 2.450518 1.124736 0.000000 30 H 3.089688 2.431963 1.123928 1.815649 0.000000 31 C 2.685649 3.345134 1.566344 2.381208 2.216337 32 C 3.096607 4.289941 2.587339 2.914079 3.456387 33 C 4.128238 4.573194 2.568060 3.223975 2.744484 34 C 4.374524 5.694486 4.102855 4.536920 4.860866 35 H 3.204527 4.476358 2.857547 2.754410 3.816611 36 C 5.313803 5.992156 4.138691 4.829410 4.350345 37 H 4.737149 4.936666 2.852181 3.279547 2.762970 38 C 5.326002 6.380681 4.658553 5.255502 5.153774 39 H 4.619586 6.150647 4.796838 5.146076 5.669184 40 H 6.182322 6.668319 4.860799 5.609334 4.859967 31 32 33 34 35 31 C 0.000000 32 C 1.448883 0.000000 33 C 1.463841 2.037044 0.000000 34 C 2.677388 1.626567 2.750201 0.000000 35 H 2.246219 1.075123 2.803677 2.283476 0.000000 36 C 2.724638 2.762837 1.689307 2.381220 3.643007 37 H 2.271018 2.788120 1.073171 3.602749 3.271343 38 C 3.119883 2.571514 2.602888 1.394206 3.381548 39 H 3.483179 2.315882 3.786492 1.071021 2.693679 40 H 3.562685 3.806335 2.389443 3.397879 4.679778 36 37 38 39 40 36 C 0.000000 37 H 2.337138 0.000000 38 C 1.398398 3.394691 0.000000 39 H 3.391857 4.639439 2.202083 0.000000 40 H 1.069964 2.766262 2.213816 4.359263 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7247161 0.4493047 0.3135773 Leave Link 202 at Thu May 7 16:28:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:28:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 550.790265873 ECS= 6.267186318 EG= 0.735415414 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.792867605 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 645.2327191135 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 Leave Link 301 at Thu May 7 16:28:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:28:28 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:28:28 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 16:28:28 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.219997345055845 DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.219997345055845 IErMin= 1 ErrMin= 3.06D-03 ErrMax= 3.06D-03 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 7.71D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.35D-04 MaxDP=9.40D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.217034131190303 Delta-E= -0.002963213866 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.217034131190303 IErMin= 2 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 7.71D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: -0.558D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D+00 0.155D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.64D-04 MaxDP=6.94D-03 DE=-2.96D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.216279736460479 Delta-E= -0.000754394730 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.216279736460479 IErMin= 3 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.238D+00-0.804D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.238D+00-0.802D+00 0.156D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.94D-03 DE=-7.54D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.216230001692225 Delta-E= -0.000049734768 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.216230001692225 IErMin= 4 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 6.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-01 0.314D+00-0.729D+00 0.150D+01 Coeff: -0.894D-01 0.314D+00-0.729D+00 0.150D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=5.52D-04 DE=-4.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.216225854093523 Delta-E= -0.000004147599 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.216225854093523 IErMin= 5 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 8.83D-08 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.344D-01-0.374D-01-0.326D+00 0.134D+01 Coeff: -0.111D-01 0.344D-01-0.374D-01-0.326D+00 0.134D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=3.38D-04 DE=-4.15D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.216224352349059 Delta-E= -0.000001501744 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.216224352349059 IErMin= 6 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 8.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-02-0.294D-01 0.545D-01 0.808D-01-0.996D+00 0.188D+01 Coeff: 0.873D-02-0.294D-01 0.545D-01 0.808D-01-0.996D+00 0.188D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=4.19D-04 DE=-1.50D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.216223163130280 Delta-E= -0.000001189219 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.216223163130280 IErMin= 7 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.113D-01-0.280D-01 0.106D+00-0.230D+00-0.530D+00 Coeff-Com: 0.167D+01 Coeff: -0.317D-02 0.113D-01-0.280D-01 0.106D+00-0.230D+00-0.530D+00 Coeff: 0.167D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=4.24D-04 DE=-1.19D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.216222315541700 Delta-E= -0.000000847589 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.216222315541700 IErMin= 8 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.710D-02-0.173D-01 0.594D-01-0.105D+00-0.895D-01 Coeff-Com: -0.352D+00 0.150D+01 Coeff: -0.200D-02 0.710D-02-0.173D-01 0.594D-01-0.105D+00-0.895D-01 Coeff: -0.352D+00 0.150D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.50D-04 DE=-8.48D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.216221820194051 Delta-E= -0.000000495348 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.216221820194051 IErMin= 9 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.542D-02-0.117D-01 0.206D-01-0.838D-02 0.776D-01 Coeff-Com: -0.473D+00 0.218D-02 0.139D+01 Coeff: -0.153D-02 0.542D-02-0.117D-01 0.206D-01-0.838D-02 0.776D-01 Coeff: -0.473D+00 0.218D-02 0.139D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=3.08D-04 DE=-4.95D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.216221542402423 Delta-E= -0.000000277792 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.216221542402423 IErMin=10 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.354D-02-0.722D-02 0.158D-01-0.386D-01 0.119D+00 Coeff-Com: -0.702D-01-0.417D+00 0.987D-01 0.130D+01 Coeff: -0.104D-02 0.354D-02-0.722D-02 0.158D-01-0.386D-01 0.119D+00 Coeff: -0.702D-01-0.417D+00 0.987D-01 0.130D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.18D-04 DE=-2.78D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.216221427587129 Delta-E= -0.000000114815 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.216221427587129 IErMin=11 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.547D-03 0.156D-02-0.176D-02-0.261D-02 0.584D-01 Coeff-Com: -0.203D-01-0.952D-01-0.258D+00 0.774D-01 0.124D+01 Coeff: 0.159D-03-0.547D-03 0.156D-02-0.176D-02-0.261D-02 0.584D-01 Coeff: -0.203D-01-0.952D-01-0.258D+00 0.774D-01 0.124D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=1.48D-04 DE=-1.15D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.216221390407441 Delta-E= -0.000000037180 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.216221390407441 IErMin=12 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03-0.168D-02 0.389D-02-0.624D-02-0.771D-02 0.412D-01 Coeff-Com: 0.245D-03-0.290D-01-0.244D-01-0.197D+00 0.453D-01 0.117D+01 Coeff: 0.481D-03-0.168D-02 0.389D-02-0.624D-02-0.771D-02 0.412D-01 Coeff: 0.245D-03-0.290D-01-0.244D-01-0.197D+00 0.453D-01 0.117D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=6.49D-05 DE=-3.72D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.216221383568268 Delta-E= -0.000000006839 Rises=F Damp=F DIIS: error= 8.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.216221383568268 IErMin=13 ErrMin= 8.46D-07 ErrMax= 8.46D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 7.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-04-0.346D-03 0.745D-03-0.652D-04-0.509D-02 0.330D-02 Coeff-Com: 0.942D-02 0.296D-02 0.177D-02 0.585D-02-0.136D+00-0.901D-01 Coeff-Com: 0.121D+01 Coeff: 0.962D-04-0.346D-03 0.745D-03-0.652D-04-0.509D-02 0.330D-02 Coeff: 0.942D-02 0.296D-02 0.177D-02 0.585D-02-0.136D+00-0.901D-01 Coeff: 0.121D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.77D-05 DE=-6.84D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.216221382822482 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.216221382822482 IErMin=14 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-04-0.282D-03 0.580D-03-0.716D-03-0.887D-03-0.157D-04 Coeff-Com: 0.871D-03 0.112D-02 0.317D-02 0.597D-03 0.281D-01-0.369D-01 Coeff-Com: -0.297D+00 0.130D+01 Coeff: 0.845D-04-0.282D-03 0.580D-03-0.716D-03-0.887D-03-0.157D-04 Coeff: 0.871D-03 0.112D-02 0.317D-02 0.597D-03 0.281D-01-0.369D-01 Coeff: -0.297D+00 0.130D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.78D-06 DE=-7.46D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.216221382715048 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.216221382715048 IErMin=15 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-05-0.154D-04 0.467D-04-0.231D-03 0.825D-03-0.106D-02 Coeff-Com: 0.967D-04 0.824D-03 0.218D-04 0.784D-03-0.995D-02 0.127D-01 Coeff-Com: 0.725D-01-0.602D+00 0.153D+01 Coeff: 0.357D-05-0.154D-04 0.467D-04-0.231D-03 0.825D-03-0.106D-02 Coeff: 0.967D-04 0.824D-03 0.218D-04 0.784D-03-0.995D-02 0.127D-01 Coeff: 0.725D-01-0.602D+00 0.153D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.86D-06 DE=-1.07D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.216221382692083 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 8.00D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.216221382692083 IErMin=16 ErrMin= 8.00D-08 ErrMax= 8.00D-08 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-04-0.635D-04 0.137D-03-0.268D-03 0.459D-03-0.400D-03 Coeff-Com: 0.195D-03-0.569D-03 0.598D-04 0.345D-03 0.130D-02-0.398D-02 Coeff-Com: -0.184D-01 0.162D+00-0.717D+00 0.158D+01 Coeff: 0.186D-04-0.635D-04 0.137D-03-0.268D-03 0.459D-03-0.400D-03 Coeff: 0.195D-03-0.569D-03 0.598D-04 0.345D-03 0.130D-02-0.398D-02 Coeff: -0.184D-01 0.162D+00-0.717D+00 0.158D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=1.00D-06 DE=-2.30D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.216221382685490 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.216221382685490 IErMin=17 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 6.24D-14 BMatP= 3.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-05-0.252D-04 0.596D-04-0.166D-03 0.283D-03-0.219D-04 Coeff-Com: -0.174D-03 0.122D-03-0.219D-03-0.405D-03 0.255D-03 0.935D-03 Coeff-Com: 0.133D-03-0.819D-02 0.113D+00-0.634D+00 0.153D+01 Coeff: 0.719D-05-0.252D-04 0.596D-04-0.166D-03 0.283D-03-0.219D-04 Coeff: -0.174D-03 0.122D-03-0.219D-03-0.405D-03 0.255D-03 0.935D-03 Coeff: 0.133D-03-0.819D-02 0.113D+00-0.634D+00 0.153D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=5.07D-07 DE=-6.59D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.216221382686967 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= 0.216221382685490 IErMin=18 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 6.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.23D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.24D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.25D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.195D-04 0.101D-03-0.980D-04 0.202D-04-0.486D-04 0.156D-04 Coeff-Com: 0.536D-04-0.264D-03-0.155D-03 0.136D-02-0.371D-02 0.878D-02 Coeff-Com: 0.645D-01-0.562D+00 0.149D+01 Coeff: -0.195D-04 0.101D-03-0.980D-04 0.202D-04-0.486D-04 0.156D-04 Coeff: 0.536D-04-0.264D-03-0.155D-03 0.136D-02-0.371D-02 0.878D-02 Coeff: 0.645D-01-0.562D+00 0.149D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.27D-07 DE= 1.48D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.216221382684353 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.10D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.216221382684353 IErMin=16 ErrMin= 4.10D-09 ErrMax= 4.10D-09 EMaxC= 1.00D-01 BMatC= 2.01D-15 BMatP= 1.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.44D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.932D-05-0.330D-04 0.344D-04-0.182D-04-0.692D-05 0.293D-04 Coeff-Com: -0.602D-04 0.178D-04 0.184D-03-0.171D-02 0.452D-02 0.344D-02 Coeff-Com: -0.165D-01-0.284D+00 0.129D+01 Coeff: 0.932D-05-0.330D-04 0.344D-04-0.182D-04-0.692D-05 0.293D-04 Coeff: -0.602D-04 0.178D-04 0.184D-03-0.171D-02 0.452D-02 0.344D-02 Coeff: -0.165D-01-0.284D+00 0.129D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=9.08D-08 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=5.80D-09 MaxDP=9.08D-08 DE=-2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.216221382684 A.U. after 20 cycles Convg = 0.5802D-08 -V/T = 1.0015 KE=-1.433032651126D+02 PE=-1.088182866769D+03 EE= 5.864696341508D+02 Leave Link 502 at Thu May 7 16:28:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:28:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:28:29 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.5816555917 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:28:29 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.369D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:28:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:28:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.833033433502 Leave Link 401 at Thu May 7 16:28:31 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:28:35 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000423 CU -0.000594 UV -0.000591 TOTAL -230.516662 ITN= 1 MaxIt= 64 E= -230.5150544140 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5167459032 DE=-1.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5169314820 DE=-1.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5169123729 DE= 1.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5168880090 DE= 2.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5168674304 DE= 2.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5168551246 DE= 1.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5168474297 DE= 7.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5168431493 DE= 4.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5168407386 DE= 2.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5168394866 DE= 1.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5168388577 DE= 6.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5168385798 DE= 2.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5168384810 DE= 9.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5168384720 DE= 9.01D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5288247795 ( 2) 0.8361714 ( 5)-0.2813475 ( 8)-0.2402324 ( 24)-0.1641404 ( 51)-0.1534009 ( 79)-0.1507110 ( 35)-0.1184929 ( 90)-0.1049557 ( 61)-0.1041162 ( 28) 0.0970369 ( 38) 0.0683048 ( 16) 0.0646824 ( 107) 0.0588592 ( 63)-0.0551268 ( 59) 0.0498475 ( 46)-0.0477546 ( 36) 0.0441857 ( 42)-0.0422962 ( 112) 0.0410187 ( 47) 0.0386631 ( 150)-0.0365456 ( 43)-0.0350143 ( 37)-0.0342737 ( 125) 0.0327597 ( 4)-0.0303291 ( 126)-0.0303272 ( 53)-0.0289204 ( 3)-0.0263524 ( 105) 0.0252702 ( 134)-0.0246464 ( 58) 0.0243178 ( 174) 0.0241310 ( 170)-0.0228977 ( 128)-0.0222005 ( 52)-0.0211362 ( 62)-0.0209339 ( 120)-0.0199249 ( 132) 0.0198727 ( 153) 0.0188195 ( 64)-0.0186947 ( 48)-0.0165211 ( 129) 0.0160397 ( 172) 0.0159414 ( 165)-0.0153004 ( 7)-0.0148110 ( 33) 0.0144812 ( 12) 0.0144590 ( 76) 0.0137372 ( 136)-0.0133479 ( 26)-0.0132553 ( ( 2) EIGENVALUE -230.5168385019 ( 3) 0.7875201 ( 7) 0.2668947 ( 26)-0.2650261 ( 14)-0.2435632 ( 29)-0.2174113 ( 12) 0.1912024 ( 55) 0.1447605 ( 110)-0.0878107 ( 44)-0.0862254 ( 57)-0.0783177 ( 60) 0.0762896 ( 13) 0.0667893 ( 21) 0.0621231 ( 34)-0.0605986 ( 66)-0.0532863 ( 40)-0.0468456 ( 75) 0.0463456 ( 88)-0.0460635 ( 119) 0.0460547 ( 130)-0.0402600 ( 124) 0.0383033 ( 146) 0.0378691 ( 157)-0.0371386 ( 50) 0.0342452 ( 85) 0.0311419 ( 22)-0.0289379 ( 98)-0.0279457 ( 97) 0.0275067 ( 158) 0.0265718 ( 103) 0.0264069 ( 74)-0.0262792 ( 2) 0.0253332 ( 72)-0.0252322 ( 122)-0.0248511 ( 108) 0.0244767 ( 8) 0.0240161 ( 100)-0.0219993 ( 141) 0.0216353 ( 5)-0.0216268 ( 92)-0.0215254 ( 30)-0.0202823 ( 143) 0.0202627 ( 10) 0.0190499 ( 67)-0.0184232 ( 27)-0.0170214 ( 56) 0.0169846 ( 117) 0.0155220 ( 149)-0.0147073 ( 83)-0.0145739 ( 166) 0.0134639 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.173282D+01 2 -0.752341D-02 0.191999D+01 3 -0.390738D+00 0.366732D-01 0.268926D+00 4 -0.106965D-01 0.265725D-02 0.511225D-01 0.164489D+01 5 0.824790D-02 0.359800D-02 0.320303D-01 0.472045D+00 0.349785D+00 6 0.470992D-01 -0.187640D-02 0.280969D-01 0.982139D-03 -0.259338D-03 6 6 0.835947D-01 Density Matrix for State 1 1 2 3 4 5 1 0.179943D+01 2 0.752478D-02 0.190425D+01 3 0.390745D+00 -0.366709D-01 0.102383D+01 4 0.106979D-01 -0.265653D-02 -0.511245D-01 0.936390D+00 5 -0.825239D-02 -0.359609D-02 -0.320314D-01 -0.472047D+00 0.237684D+00 6 -0.470980D-01 0.187568D-02 -0.280971D-01 -0.981565D-03 0.259784D-03 6 6 0.984149D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.176612D+01 2 0.681397D-06 0.191212D+01 3 0.350504D-05 0.114585D-05 0.646380D+00 4 0.675547D-06 0.359785D-06 -0.103664D-05 0.129064D+01 5 -0.224379D-05 0.958441D-06 -0.545560D-06 -0.744979D-06 0.293735D+00 6 0.594756D-06 -0.357476D-06 -0.110449D-06 0.286825D-06 0.222873D-06 6 6 0.910048D-01 MCSCF converged. Leave Link 510 at Thu May 7 16:31:50 2009, MaxMem= 157286400 cpu: 194.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:31:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:31:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0119863 Derivative Coupling -0.0001040750 0.0005241426 -0.0005197123 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001787732 0.0015097965 -0.0017456246 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005859739 0.0380625070 -0.0429119959 -0.0283469027 -0.0505025358 0.0021658074 0.0258844329 0.0033081373 0.0472336102 0.0142226180 0.0086605525 0.0297613998 -0.0002165487 0.0041483748 -0.0038254405 -0.0122201899 -0.0291898639 -0.0009395876 0.0011262664 0.0036115766 -0.0053290281 0.0000682210 0.0195725775 -0.0243824151 -0.0058959841 0.0010177013 0.0014064495 0.0050749613 -0.0007229664 -0.0009134628 Unscaled Gradient Difference -0.0000072772 0.0002578317 0.0001676895 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006904522 -0.0010048755 -0.0010261029 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1129450903 -0.0248581898 -0.0229159118 -0.0371211510 0.0781168684 -0.0350562457 -0.0328276125 -0.0209573193 0.0835636802 0.0006957174 -0.0211934066 -0.0081552580 -0.0202889851 0.0175022629 -0.0115587389 0.0010993276 -0.0093559197 -0.0177055983 -0.0189212197 -0.0090356159 0.0179611019 -0.0175199717 -0.0000998728 0.0033173188 0.0065389675 -0.0039441730 -0.0054357542 0.0060975666 -0.0054275905 -0.0031561806 Gradient of iOther State -0.0043672154 -0.0013886829 -0.0018323051 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0147862901 0.0265757962 0.0182753797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0166539230 -0.0339491954 -0.0132748220 0.0430147075 0.0471855508 0.0429807023 0.0424582643 0.0662474287 0.0426808655 -0.0368763198 -0.0539004502 -0.0268579658 -0.0041779017 -0.0057766978 -0.0004644088 -0.0395449889 -0.0408087452 -0.0613273219 -0.0044164880 -0.0025083151 -0.0056858785 -0.0038056284 -0.0035596443 0.0041233949 0.0061575005 0.0013956040 0.0006252855 0.0034257027 0.0004873512 0.0007570743 Gradient of iVec State. -0.0043744926 -0.0011308512 -0.0016646157 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0140958379 0.0255709207 0.0172492768 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0962911672 -0.0588073851 -0.0361907338 0.0058935565 0.1253024192 0.0079244566 0.0096306518 0.0452901094 0.1262445457 -0.0361806024 -0.0750938568 -0.0350132238 -0.0244668867 0.0117255651 -0.0120231477 -0.0384456614 -0.0501646649 -0.0790329202 -0.0233377077 -0.0115439309 0.0122752234 -0.0213256000 -0.0036595171 0.0074407137 0.0126964680 -0.0025485689 -0.0048104687 0.0095232694 -0.0049402394 -0.0023991063 The angle between DerCp and UGrDif has cos=-0.005 and it is: 1.576 rad or : 90.28 degrees. The length**2 of DerCp is:0.0128 and GrDif is:0.0341 But the length of DerCp is:0.1134 and GrDif is:0.1847 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1134) and UGrDif(L=0.1847) is 90.28 degs Angle of Force (L=0.2647) and UGrDif(L=0.1847) is 39.76 degs Angle of Force (L=0.2647) and DerCp (L=0.1134) is 92.40 degs Projected Gradient of iVec State. -0.0043757338 -0.0013681410 -0.0018954668 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0148401883 0.0268116189 0.0182238888 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0280188296 -0.0280520453 -0.0147739439 0.0442465879 0.0347986496 0.0467169240 0.0480781734 0.0686600376 0.0384336932 -0.0356820262 -0.0509880606 -0.0233873270 -0.0021462524 -0.0071770497 0.0003638584 -0.0407426857 -0.0424584549 -0.0596211031 -0.0024037009 -0.0012738261 -0.0079753057 -0.0020285631 -0.0018092313 0.0016200756 0.0049722636 0.0018847892 0.0012998125 0.0032605785 0.0009717136 0.0009948940 Projected Ivec Gradient: RMS= 0.01543 MAX= 0.06866 Leave Link 1003 at Thu May 7 16:32:59 2009, MaxMem= 157286400 cpu: 68.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.126244546 RMS 0.024161353 Leave Link 716 at Thu May 7 16:32:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:33:00 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 83.840756992 ECS= 1.979858457 EG= 0.232763959 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.053379408 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3378012428 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 Leave Link 301 at Thu May 7 16:33:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:33:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:33:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:33:05 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.291079294685744 DIIS: error= 3.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.291079294685744 IErMin= 1 ErrMin= 3.10D-03 ErrMax= 3.10D-03 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.59D-03 MaxDP=9.44D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.288998976537570 Delta-E= -0.002080318148 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.288998976537570 IErMin= 2 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 9.07D-05 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: -0.575D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.157D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=7.05D-03 DE=-2.08D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.288420898229788 Delta-E= -0.000578078308 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.288420898229788 IErMin= 3 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 9.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.273D+00-0.906D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.904D+00 0.163D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=4.08D-04 MaxDP=2.03D-03 DE=-5.78D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.288377192913458 Delta-E= -0.000043705316 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.288377192913458 IErMin= 4 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 5.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.428D+00-0.866D+00 0.156D+01 Coeff: -0.126D+00 0.428D+00-0.866D+00 0.156D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=5.26D-04 DE=-4.37D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.288373828555635 Delta-E= -0.000003364358 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.288373828555635 IErMin= 5 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.814D-02 0.491D-01-0.459D+00 0.142D+01 Coeff: 0.112D-02-0.814D-02 0.491D-01-0.459D+00 0.142D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.64D-05 MaxDP=3.50D-04 DE=-3.36D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.288372378788239 Delta-E= -0.000001449767 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.288372378788239 IErMin= 6 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 7.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-02-0.247D-01 0.175D-01 0.455D+00-0.235D+01 0.290D+01 Coeff: 0.800D-02-0.247D-01 0.175D-01 0.455D+00-0.235D+01 0.290D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=6.54D-04 DE=-1.45D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.288370698580224 Delta-E= -0.000001680208 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.288370698580224 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 4.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.502D-01-0.849D-01-0.931D-01 0.124D+01-0.241D+01 Coeff-Com: 0.232D+01 Coeff: -0.153D-01 0.502D-01-0.849D-01-0.931D-01 0.124D+01-0.241D+01 Coeff: 0.232D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=6.13D-04 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.288369800459861 Delta-E= -0.000000898120 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.288369800459861 IErMin= 8 ErrMin= 9.26D-06 ErrMax= 9.26D-06 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-02-0.196D-01 0.334D-01-0.223D-01-0.166D+00 0.632D+00 Coeff-Com: -0.149D+01 0.202D+01 Coeff: 0.637D-02-0.196D-01 0.334D-01-0.223D-01-0.166D+00 0.632D+00 Coeff: -0.149D+01 0.202D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=4.05D-04 DE=-8.98D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.288369489953865 Delta-E= -0.000000310506 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.288369489953865 IErMin= 9 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 6.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.164D-02 0.704D-02-0.537D-01 0.164D+00-0.162D+00 Coeff-Com: 0.265D+00-0.991D+00 0.177D+01 Coeff: 0.288D-03-0.164D-02 0.704D-02-0.537D-01 0.164D+00-0.162D+00 Coeff: 0.265D+00-0.991D+00 0.177D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.08D-04 DE=-3.11D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.288369419750580 Delta-E= -0.000000070203 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.288369419750580 IErMin=10 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.672D-02 0.130D-01-0.183D-01 0.682D-02 0.985D-02 Coeff-Com: -0.438D-01 0.200D+00-0.790D+00 0.163D+01 Coeff: 0.202D-02-0.672D-02 0.130D-01-0.183D-01 0.682D-02 0.985D-02 Coeff: -0.438D-01 0.200D+00-0.790D+00 0.163D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.61D-05 DE=-7.02D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.288369409069389 Delta-E= -0.000000010681 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.288369409069389 IErMin=11 ErrMin= 8.19D-07 ErrMax= 8.19D-07 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.468D-03 0.796D-03-0.217D-02 0.745D-02-0.149D-01 Coeff-Com: 0.442D-01-0.104D+00 0.261D+00-0.732D+00 0.154D+01 Coeff: 0.137D-03-0.468D-03 0.796D-03-0.217D-02 0.745D-02-0.149D-01 Coeff: 0.442D-01-0.104D+00 0.261D+00-0.732D+00 0.154D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=1.92D-05 DE=-1.07D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.288369408172358 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.288369408172358 IErMin=12 ErrMin= 4.23D-07 ErrMax= 4.23D-07 EMaxC= 1.00D-01 BMatC= 7.99D-12 BMatP= 5.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.723D-03 0.161D-02-0.408D-02 0.758D-02-0.273D-02 Coeff-Com: -0.182D-01 0.474D-01-0.999D-01 0.275D+00-0.823D+00 0.162D+01 Coeff: 0.211D-03-0.723D-03 0.161D-02-0.408D-02 0.758D-02-0.273D-02 Coeff: -0.182D-01 0.474D-01-0.999D-01 0.275D+00-0.823D+00 0.162D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=4.74D-06 DE=-8.97D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.288369408060206 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.288369408060206 IErMin=13 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 7.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-04 0.149D-03-0.386D-03 0.119D-02-0.275D-02 0.818D-03 Coeff-Com: 0.911D-02-0.231D-01 0.524D-01-0.151D+00 0.447D+00-0.121D+01 Coeff-Com: 0.188D+01 Coeff: -0.418D-04 0.149D-03-0.386D-03 0.119D-02-0.275D-02 0.818D-03 Coeff: 0.911D-02-0.231D-01 0.524D-01-0.151D+00 0.447D+00-0.121D+01 Coeff: 0.188D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=2.51D-06 DE=-1.12D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.288369408039102 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.288369408039102 IErMin=14 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.849D-04 0.236D-03-0.942D-03 0.276D-02-0.214D-02 Coeff-Com: -0.340D-02 0.994D-02-0.235D-01 0.701D-01-0.213D+00 0.617D+00 Coeff-Com: -0.119D+01 0.174D+01 Coeff: 0.230D-04-0.849D-04 0.236D-03-0.942D-03 0.276D-02-0.214D-02 Coeff: -0.340D-02 0.994D-02-0.235D-01 0.701D-01-0.213D+00 0.617D+00 Coeff: -0.119D+01 0.174D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=7.01D-07 DE=-2.11D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.288369408037625 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.55D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.288369408037625 IErMin=15 ErrMin= 8.55D-09 ErrMax= 8.55D-09 EMaxC= 1.00D-01 BMatC= 7.78D-15 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-05 0.121D-04-0.470D-04 0.272D-03-0.932D-03 0.912D-03 Coeff-Com: 0.501D-03-0.199D-02 0.533D-02-0.165D-01 0.524D-01-0.157D+00 Coeff-Com: 0.345D+00-0.727D+00 0.150D+01 Coeff: -0.276D-05 0.121D-04-0.470D-04 0.272D-03-0.932D-03 0.912D-03 Coeff: 0.501D-03-0.199D-02 0.533D-02-0.165D-01 0.524D-01-0.157D+00 Coeff: 0.345D+00-0.727D+00 0.150D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.23D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.288369408037397 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.71D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.288369408037397 IErMin=16 ErrMin= 2.71D-09 ErrMax= 2.71D-09 EMaxC= 1.00D-01 BMatC= 6.88D-16 BMatP= 7.78D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.76D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.809D-06 0.798D-05-0.769D-04 0.292D-03-0.338D-03 0.538D-04 Coeff-Com: 0.104D-03-0.424D-03 0.167D-02-0.709D-02 0.232D-01-0.626D-01 Coeff-Com: 0.176D+00-0.624D+00 0.149D+01 Coeff: -0.809D-06 0.798D-05-0.769D-04 0.292D-03-0.338D-03 0.538D-04 Coeff: 0.104D-03-0.424D-03 0.167D-02-0.709D-02 0.232D-01-0.626D-01 Coeff: 0.176D+00-0.624D+00 0.149D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=3.94D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=7.74D-09 MaxDP=3.94D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.288369408037 A.U. after 17 cycles Convg = 0.7744D-08 -V/T = 1.0059 KE=-4.922852175172D+01 PE=-1.649094339087D+02 EE= 9.708852382563D+01 Leave Link 502 at Thu May 7 16:33:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:33:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.288369408037 ONIOM: gridpoint 2 method: high system: model energy: -230.516838501920 ONIOM: gridpoint 3 method: low system: real energy: 0.216221382684 ONIOM: extrapolated energy = -230.588986527273 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1137) and UGrDif(L=0.1847) is 90.29 degs Angle of Force (L=0.2631) and UGrDif(L=0.1847) is 38.94 degs Angle of Force (L=0.2631) and DerCp (L=0.1137) is 92.30 degs Conical Intersection: SCoef= 0.12980177 EDif= -0.01198628 (' Scaled Projected Gradient of iVec State. ') -0.0031677852 -0.0009693659 -0.0013551645 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106816777 0.0193131548 0.0131070986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0100266508 -0.0239490838 -0.0123736130 0.0398201077 0.0446920214 0.0423847378 0.0438961351 0.0660595991 0.0484852212 -0.0356709553 -0.0536457017 -0.0245487616 -0.0046458091 -0.0050416118 -0.0010407134 -0.0405430248 -0.0434583397 -0.0617984512 -0.0047417260 -0.0024064631 -0.0057335512 -0.0053966228 -0.0022940594 0.0016400676 0.0058091740 0.0013933114 0.0006224505 0.0039854793 0.0003065387 0.0006106792 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:33:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003167785 0.000969366 0.001355165 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.010681678 -0.019313155 -0.013107099 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.010026651 0.023949084 0.012373613 32 6 -0.039820108 -0.044692021 -0.042384738 33 6 -0.043896135 -0.066059599 -0.048485221 34 6 0.035670955 0.053645702 0.024548762 35 1 0.004645809 0.005041612 0.001040713 36 6 0.040543025 0.043458340 0.061798451 37 1 0.004741726 0.002406463 0.005733551 38 6 0.005396623 0.002294059 -0.001640068 39 1 -0.005809174 -0.001393311 -0.000622451 40 1 -0.003985479 -0.000306539 -0.000610679 ------------------------------------------------------------------- Cartesian Forces: Max 0.066059599 RMS 0.015226898 Leave Link 716 at Thu May 7 16:33:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082206801 RMS 0.007376926 Search for a local minimum. Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.00510 0.00529 0.00538 0.00568 0.00718 Eigenvalues --- 0.00874 0.01034 0.01066 0.01121 0.01487 Eigenvalues --- 0.01749 0.01927 0.02124 0.02215 0.02352 Eigenvalues --- 0.02828 0.03066 0.03402 0.03667 0.03675 Eigenvalues --- 0.03747 0.03839 0.04192 0.04476 0.04786 Eigenvalues --- 0.04872 0.04907 0.04969 0.04979 0.04984 Eigenvalues --- 0.05029 0.05372 0.05635 0.05954 0.06508 Eigenvalues --- 0.07093 0.07230 0.07520 0.08111 0.08157 Eigenvalues --- 0.08244 0.08301 0.08342 0.08423 0.08463 Eigenvalues --- 0.08722 0.08723 0.09405 0.09678 0.11130 Eigenvalues --- 0.11958 0.12094 0.12171 0.12193 0.12260 Eigenvalues --- 0.12303 0.12557 0.13942 0.14197 0.15591 Eigenvalues --- 0.15856 0.15963 0.16006 0.17225 0.18397 Eigenvalues --- 0.20337 0.21825 0.21852 0.21886 0.21921 Eigenvalues --- 0.22930 0.23959 0.27298 0.29286 0.29878 Eigenvalues --- 0.30079 0.30315 0.30432 0.30560 0.30641 Eigenvalues --- 0.30665 0.30766 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.34764 0.36260 0.36436 Eigenvalues --- 0.36486 0.36492 0.36567 0.37752 0.42450 Eigenvalues --- 0.44682 0.54059 0.64281 1.382741000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 74.83 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.02693043 RMS(Int)= 0.00067605 Iteration 2 RMS(Cart)= 0.00077826 RMS(Int)= 0.00022970 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00022970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.85909 0.00065 0.00000 -0.00358 -0.00358 2.85550 R4 2.82422 -0.00043 0.00000 0.00244 0.00245 2.82667 R5 2.12065 0.00000 0.00000 0.00001 0.00001 2.12066 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.84923 -0.00103 0.00000 -0.00554 -0.00549 2.84374 R8 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.83687 -0.00217 0.00000 -0.00755 -0.00758 2.82929 R11 2.12535 0.00000 0.00000 0.00001 0.00001 2.12536 R12 2.11992 0.00000 0.00000 0.00001 0.00001 2.11993 R13 2.85615 -0.00109 0.00000 -0.00299 -0.00295 2.85320 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.11994 0.00000 0.00000 -0.00001 -0.00001 2.11993 R16 2.84806 -0.00243 0.00000 -0.00624 -0.00626 2.84180 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11922 R18 2.12010 0.00000 0.00000 0.00001 0.00001 2.12011 R19 2.85410 -0.00125 0.00000 -0.00342 -0.00341 2.85069 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.83982 -0.00213 0.00000 -0.00650 -0.00655 2.83327 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R25 2.85508 -0.00114 0.00000 -0.00416 -0.00415 2.85093 R26 2.12066 0.00000 0.00000 0.00001 0.00001 2.12067 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.87764 0.00051 0.00000 0.00133 0.00128 2.87892 R29 2.12544 0.00000 0.00000 0.00001 0.00001 2.12545 R30 2.12392 0.00000 0.00000 -0.00002 -0.00002 2.12390 R31 2.95996 -0.02302 0.00000 -0.00245 -0.00244 2.95752 R32 2.73799 -0.00668 0.00000 -0.01745 -0.01732 2.72067 R33 2.76626 -0.01013 0.00000 -0.01981 -0.01959 2.74666 R34 3.07377 -0.06580 0.00000 -0.06047 -0.06051 3.01325 R35 2.03169 0.00022 0.00000 0.00126 0.00126 2.03295 R36 3.19233 -0.08221 0.00000 -0.04806 -0.04796 3.14437 R37 2.02800 0.00055 0.00000 0.00121 0.00121 2.02920 R38 2.63467 -0.01032 0.00000 -0.01812 -0.01840 2.61627 R39 2.02394 0.00115 0.00000 0.00124 0.00124 2.02518 R40 2.64259 -0.01135 0.00000 -0.01804 -0.01819 2.62440 R41 2.02194 0.00100 0.00000 0.00056 0.00056 2.02249 A1 1.88118 0.00071 0.00000 0.00167 0.00166 1.88284 A2 1.87100 -0.00182 0.00000 -0.00496 -0.00499 1.86601 A3 1.91732 -0.00101 0.00000 -0.00015 -0.00011 1.91720 A4 1.90501 -0.00133 0.00000 -0.00054 -0.00052 1.90449 A5 1.90303 -0.00230 0.00000 -0.00512 -0.00516 1.89787 A6 1.98357 0.00558 0.00000 0.00888 0.00890 1.99247 A7 1.90010 -0.00024 0.00000 -0.00080 -0.00084 1.89925 A8 1.90527 -0.00001 0.00000 0.00446 0.00446 1.90973 A9 1.93874 0.00041 0.00000 -0.00827 -0.00820 1.93055 A10 1.87863 0.00007 0.00000 0.00140 0.00140 1.88004 A11 1.93147 0.00049 0.00000 0.00412 0.00413 1.93559 A12 1.90847 -0.00073 0.00000 -0.00057 -0.00062 1.90785 A13 1.90938 -0.00006 0.00000 -0.00008 -0.00006 1.90932 A14 1.90347 0.00052 0.00000 -0.00003 -0.00008 1.90340 A15 1.96918 -0.00078 0.00000 -0.00038 -0.00035 1.96883 A16 1.87173 -0.00012 0.00000 0.00073 0.00074 1.87246 A17 1.89960 0.00015 0.00000 -0.00221 -0.00225 1.89735 A18 1.90798 0.00032 0.00000 0.00204 0.00205 1.91004 A19 1.91129 -0.00056 0.00000 0.00157 0.00152 1.91280 A20 1.89755 0.00046 0.00000 -0.00225 -0.00226 1.89530 A21 1.97019 0.00020 0.00000 0.00247 0.00256 1.97274 A22 1.86142 0.00003 0.00000 -0.00107 -0.00105 1.86036 A23 1.92650 -0.00033 0.00000 0.00194 0.00193 1.92843 A24 1.89340 0.00022 0.00000 -0.00299 -0.00304 1.89036 A25 1.90416 0.00196 0.00000 0.00175 0.00174 1.90590 A26 1.93462 0.00125 0.00000 0.00164 0.00174 1.93636 A27 1.94531 -0.00534 0.00000 -0.00516 -0.00529 1.94002 A28 1.85380 -0.00084 0.00000 -0.00173 -0.00175 1.85205 A29 1.89995 0.00208 0.00000 0.00056 0.00062 1.90057 A30 1.92333 0.00119 0.00000 0.00309 0.00312 1.92644 A31 1.91208 0.00217 0.00000 0.00346 0.00353 1.91561 A32 1.91688 0.00097 0.00000 0.00070 0.00062 1.91750 A33 1.93553 -0.00516 0.00000 -0.00594 -0.00593 1.92960 A34 1.85297 -0.00082 0.00000 -0.00190 -0.00190 1.85107 A35 1.91423 0.00194 0.00000 0.00383 0.00378 1.91801 A36 1.93036 0.00115 0.00000 0.00014 0.00018 1.93053 A37 1.92001 -0.00022 0.00000 0.00149 0.00154 1.92155 A38 1.90611 0.00041 0.00000 -0.00008 -0.00009 1.90601 A39 1.95386 -0.00031 0.00000 -0.00311 -0.00318 1.95068 A40 1.86717 -0.00005 0.00000 0.00028 0.00027 1.86744 A41 1.90508 -0.00053 0.00000 0.00049 0.00045 1.90552 A42 1.90956 0.00072 0.00000 0.00109 0.00117 1.91073 A43 1.90836 0.00043 0.00000 0.00051 0.00057 1.90893 A44 1.90497 0.00007 0.00000 -0.00019 -0.00031 1.90466 A45 1.95996 -0.00083 0.00000 -0.00083 -0.00074 1.95922 A46 1.87045 -0.00013 0.00000 0.00027 0.00028 1.87073 A47 1.91023 0.00058 0.00000 -0.00004 -0.00010 1.91013 A48 1.90771 -0.00009 0.00000 0.00034 0.00034 1.90805 A49 1.91600 0.00057 0.00000 0.00083 0.00093 1.91693 A50 1.89907 -0.00059 0.00000 -0.00353 -0.00357 1.89550 A51 2.00328 0.00002 0.00000 0.00614 0.00602 2.00930 A52 1.87086 0.00001 0.00000 -0.00090 -0.00092 1.86994 A53 1.89362 -0.00021 0.00000 -0.00215 -0.00220 1.89142 A54 1.87631 0.00019 0.00000 -0.00085 -0.00072 1.87559 A55 1.86059 -0.00163 0.00000 -0.01160 -0.01144 1.84915 A56 1.90970 -0.00157 0.00000 0.00146 0.00145 1.91115 A57 1.72288 0.00500 0.00000 0.01966 0.01940 1.74228 A58 1.87958 0.00073 0.00000 0.00084 0.00078 1.88036 A59 2.15785 -0.00194 0.00000 -0.00852 -0.00849 2.14936 A60 1.91723 -0.00053 0.00000 -0.00020 -0.00014 1.91709 A61 2.06217 0.00069 0.00000 0.02885 0.02771 2.08988 A62 2.02177 0.00481 0.00000 0.02683 0.02574 2.04752 A63 1.54898 -0.00691 0.00000 0.01383 0.01357 1.56255 A64 2.11082 0.00264 0.00000 0.00802 0.00769 2.11851 A65 2.18299 -0.00826 0.00000 -0.01327 -0.01402 2.16897 A66 1.98657 0.00576 0.00000 0.00061 -0.00018 1.98639 A67 2.08373 0.00589 0.00000 0.00550 0.00483 2.08856 A68 2.20552 -0.01057 0.00000 -0.01475 -0.01626 2.18926 A69 1.98425 0.00500 0.00000 -0.00310 -0.00479 1.97946 A70 2.03316 -0.00196 0.00000 0.00149 0.00154 2.03470 A71 2.03841 0.00448 0.00000 0.00181 0.00177 2.04018 A72 2.20031 -0.00215 0.00000 -0.00340 -0.00341 2.19690 A73 1.99991 0.00271 0.00000 0.00005 0.00020 2.00011 A74 2.06379 0.00063 0.00000 -0.00332 -0.00345 2.06035 A75 2.21645 -0.00318 0.00000 0.00223 0.00213 2.21858 A76 2.12538 0.00268 0.00000 -0.00081 -0.00079 2.12459 A77 2.11550 0.00285 0.00000 -0.00253 -0.00249 2.11301 A78 2.04222 -0.00548 0.00000 0.00353 0.00337 2.04559 D1 2.99532 -0.00039 0.00000 0.01240 0.01240 3.00773 D2 0.94906 -0.00033 0.00000 0.00867 0.00868 0.95773 D3 -1.15677 0.00033 0.00000 0.01169 0.01173 -1.14504 D4 0.96231 0.00046 0.00000 0.01340 0.01341 0.97572 D5 -1.08396 0.00052 0.00000 0.00967 0.00968 -1.07428 D6 3.09340 0.00118 0.00000 0.01269 0.01274 3.10614 D7 -1.16589 0.00059 0.00000 0.01433 0.01436 -1.15153 D8 3.07103 0.00065 0.00000 0.01060 0.01063 3.08166 D9 0.96520 0.00131 0.00000 0.01362 0.01369 0.97889 D10 0.25436 -0.00071 0.00000 0.00782 0.00781 0.26217 D11 -2.90219 0.00250 0.00000 0.02304 0.02311 -2.87908 D12 2.31228 -0.00180 0.00000 0.00672 0.00671 2.31900 D13 -0.84426 0.00141 0.00000 0.02195 0.02201 -0.82225 D14 -1.84161 -0.00140 0.00000 0.00832 0.00831 -1.83330 D15 1.28503 0.00181 0.00000 0.02355 0.02360 1.30864 D16 0.50337 -0.00027 0.00000 0.01634 0.01637 0.51975 D17 2.54559 -0.00015 0.00000 0.01716 0.01718 2.56277 D18 -1.61386 0.00010 0.00000 0.01947 0.01951 -1.59435 D19 2.61612 0.00004 0.00000 0.01256 0.01258 2.62870 D20 -1.62485 0.00016 0.00000 0.01338 0.01339 -1.61146 D21 0.49889 0.00040 0.00000 0.01569 0.01572 0.51460 D22 -1.60057 -0.00004 0.00000 0.01641 0.01642 -1.58415 D23 0.44165 0.00008 0.00000 0.01722 0.01723 0.45888 D24 2.56538 0.00033 0.00000 0.01954 0.01955 2.58494 D25 0.92973 -0.00029 0.00000 0.00387 0.00389 0.93362 D26 -1.09784 -0.00026 0.00000 0.00555 0.00558 -1.09225 D27 3.08356 -0.00098 0.00000 0.00928 0.00934 3.09289 D28 -1.19304 0.00019 0.00000 0.00578 0.00578 -1.18727 D29 3.06257 0.00022 0.00000 0.00746 0.00747 3.07004 D30 0.96078 -0.00050 0.00000 0.01119 0.01122 0.97200 D31 3.05091 0.00007 0.00000 0.00502 0.00502 3.05593 D32 1.02335 0.00010 0.00000 0.00669 0.00671 1.03006 D33 -1.07844 -0.00062 0.00000 0.01042 0.01046 -1.06798 D34 1.39046 0.00110 0.00000 -0.02524 -0.02521 1.36524 D35 -0.64495 0.00023 0.00000 -0.02514 -0.02513 -0.67008 D36 -2.79409 0.00160 0.00000 -0.02664 -0.02663 -2.82072 D37 -2.74735 0.00027 0.00000 -0.01998 -0.01995 -2.76730 D38 1.50043 -0.00060 0.00000 -0.01988 -0.01987 1.48057 D39 -0.64871 0.00077 0.00000 -0.02138 -0.02136 -0.67008 D40 -0.71371 0.00024 0.00000 -0.02193 -0.02191 -0.73562 D41 -2.74911 -0.00062 0.00000 -0.02183 -0.02183 -2.77094 D42 1.38493 0.00075 0.00000 -0.02333 -0.02333 1.36160 D43 -2.75614 -0.00102 0.00000 -0.01888 -0.01882 -2.77496 D44 -0.72731 -0.00020 0.00000 -0.01877 -0.01871 -0.74603 D45 1.41162 -0.00155 0.00000 -0.02212 -0.02204 1.38958 D46 -0.65503 -0.00057 0.00000 -0.01957 -0.01956 -0.67459 D47 1.37380 0.00025 0.00000 -0.01946 -0.01946 1.35435 D48 -2.77045 -0.00110 0.00000 -0.02280 -0.02278 -2.79323 D49 1.37146 0.00027 0.00000 -0.01958 -0.01956 1.35191 D50 -2.88289 0.00110 0.00000 -0.01948 -0.01945 -2.90234 D51 -0.74396 -0.00025 0.00000 -0.02282 -0.02277 -0.76673 D52 -0.57539 0.00086 0.00000 -0.00150 -0.00144 -0.57683 D53 1.46894 0.00092 0.00000 -0.00035 -0.00028 1.46867 D54 -2.69677 0.00190 0.00000 -0.00107 -0.00094 -2.69771 D55 -2.68955 0.00021 0.00000 -0.00451 -0.00451 -2.69406 D56 -0.64521 0.00026 0.00000 -0.00336 -0.00334 -0.64855 D57 1.47225 0.00125 0.00000 -0.00408 -0.00400 1.46825 D58 1.55570 -0.00064 0.00000 -0.00458 -0.00457 1.55112 D59 -2.68315 -0.00059 0.00000 -0.00343 -0.00341 -2.68656 D60 -0.56568 0.00040 0.00000 -0.00415 -0.00407 -0.56975 D61 -1.12367 -0.00071 0.00000 0.00442 0.00445 -1.11922 D62 0.91728 -0.00058 0.00000 0.00492 0.00494 0.92222 D63 3.03562 -0.00118 0.00000 0.00466 0.00467 3.04029 D64 3.02956 0.00015 0.00000 0.00425 0.00429 3.03385 D65 -1.21267 0.00028 0.00000 0.00475 0.00478 -1.20789 D66 0.90567 -0.00033 0.00000 0.00449 0.00451 0.91018 D67 0.99180 0.00010 0.00000 0.00301 0.00305 0.99485 D68 3.03275 0.00023 0.00000 0.00351 0.00353 3.03629 D69 -1.13209 -0.00038 0.00000 0.00326 0.00327 -1.12882 D70 0.49566 0.00052 0.00000 0.00364 0.00374 0.49940 D71 2.53805 0.00051 0.00000 0.00099 0.00111 2.53916 D72 -1.64240 0.00034 0.00000 0.00140 0.00155 -1.64084 D73 -1.62716 0.00013 0.00000 0.00357 0.00358 -1.62358 D74 0.41523 0.00012 0.00000 0.00092 0.00094 0.41617 D75 2.51797 -0.00005 0.00000 0.00133 0.00139 2.51936 D76 2.61243 0.00000 0.00000 0.00308 0.00310 2.61554 D77 -1.62836 -0.00001 0.00000 0.00043 0.00047 -1.62789 D78 0.47438 -0.00018 0.00000 0.00084 0.00092 0.47529 D79 3.07585 0.00101 0.00000 0.00783 0.00785 3.08370 D80 -1.17942 0.00020 0.00000 0.00330 0.00335 -1.17607 D81 0.82290 0.00139 0.00000 0.01258 0.01273 0.83563 D82 0.92576 0.00042 0.00000 0.00409 0.00409 0.92986 D83 2.95368 -0.00040 0.00000 -0.00044 -0.00040 2.95327 D84 -1.32719 0.00079 0.00000 0.00884 0.00898 -1.31821 D85 -1.09210 0.00042 0.00000 0.00668 0.00666 -1.08543 D86 0.93582 -0.00039 0.00000 0.00215 0.00216 0.93798 D87 2.93814 0.00079 0.00000 0.01143 0.01155 2.94968 D88 1.71662 0.00311 0.00000 -0.06145 -0.06187 1.65475 D89 -2.76199 -0.00221 0.00000 -0.00764 -0.00729 -2.76928 D90 -0.32005 0.00211 0.00000 -0.05818 -0.05849 -0.37854 D91 1.48453 -0.00321 0.00000 -0.00438 -0.00391 1.48062 D92 -2.57013 0.00351 0.00000 -0.05073 -0.05113 -2.62125 D93 -0.76555 -0.00181 0.00000 0.00307 0.00345 -0.76210 D94 -3.04084 0.00285 0.00000 0.02890 0.02942 -3.01141 D95 0.18620 0.00042 0.00000 0.09950 0.09942 0.28562 D96 1.16774 0.00119 0.00000 -0.01846 -0.01806 1.14968 D97 -1.88841 -0.00124 0.00000 0.05215 0.05195 -1.83646 D98 3.02349 -0.00144 0.00000 -0.02471 -0.02502 2.99847 D99 -0.27714 0.00170 0.00000 -0.12552 -0.12512 -0.40226 D100 -1.14928 -0.00318 0.00000 0.02297 0.02264 -1.12664 D101 1.83328 -0.00005 0.00000 -0.07784 -0.07746 1.75581 D102 -0.72162 -0.00266 0.00000 0.01793 0.01786 -0.70376 D103 2.26887 -0.00042 0.00000 0.01694 0.01686 2.28573 D104 2.34355 -0.00113 0.00000 -0.04593 -0.04602 2.29753 D105 -0.94914 0.00112 0.00000 -0.04691 -0.04702 -0.99616 D106 0.71603 0.00302 0.00000 -0.02260 -0.02235 0.69368 D107 -2.34783 0.00123 0.00000 -0.00944 -0.00936 -2.35719 D108 -2.28585 0.00168 0.00000 0.06712 0.06746 -2.21839 D109 0.93347 -0.00012 0.00000 0.08029 0.08045 1.01393 D110 3.12423 0.00126 0.00000 0.00344 0.00339 3.12763 D111 -0.00301 -0.00189 0.00000 -0.01113 -0.01129 -0.01430 D112 0.14965 -0.00187 0.00000 0.00395 0.00393 0.15357 D113 -2.97759 -0.00502 0.00000 -0.01061 -0.01076 -2.98836 D114 -3.13066 -0.00055 0.00000 -0.00195 -0.00202 -3.13268 D115 -0.00333 0.00257 0.00000 0.01255 0.01258 0.00925 D116 -0.07482 0.00166 0.00000 -0.01677 -0.01670 -0.09153 D117 3.05251 0.00479 0.00000 -0.00227 -0.00210 3.05040 Item Value Threshold Converged? Maximum Force 0.082207 0.000450 NO RMS Force 0.007377 0.000300 NO Maximum Displacement 0.183525 0.001800 NO RMS Displacement 0.026989 0.001200 NO Predicted change in Energy=-7.628968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:33:06 2009, MaxMem= 157286400 cpu: 0.3 (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 2.463590 4.490938 1.291328 2 1 0 2.090532 3.661289 1.951553 3 1 0 1.573205 4.958022 0.787319 4 6 0 3.348182 3.855351 0.244022 5 1 0 3.625475 4.633027 -0.516023 6 1 0 2.777210 3.047517 -0.286463 7 6 0 4.577239 3.261921 0.877910 8 1 0 4.336155 2.935056 1.924202 9 1 0 4.879646 2.346785 0.304225 10 6 0 5.725650 4.221264 0.927032 11 1 0 5.398474 5.176199 1.423002 12 1 0 6.013712 4.488441 -0.123734 13 6 0 6.939989 3.653843 1.622053 14 1 0 7.476541 2.962139 0.921086 15 1 0 6.641605 3.031207 2.506231 16 6 0 7.883024 4.746153 2.045143 17 1 0 8.909888 4.322196 2.198244 18 1 0 7.979816 5.505221 1.224692 19 6 0 7.401831 5.397997 3.317615 20 1 0 6.277596 5.402304 3.348404 21 1 0 7.751622 4.794828 4.196361 22 6 0 7.903454 6.805085 3.445601 23 1 0 9.021923 6.795237 3.528805 24 1 0 7.645293 7.373842 2.513084 25 6 0 7.317183 7.514158 4.641228 26 1 0 7.071212 6.768652 5.443145 27 1 0 8.092597 8.208418 5.061571 28 6 0 6.069955 8.341017 4.355467 29 1 0 5.732224 8.744540 5.349525 30 1 0 6.341098 9.216424 3.704823 31 6 0 5.243372 7.300543 3.528687 32 6 0 4.268522 6.474009 4.191483 33 6 0 4.197828 7.817229 2.661247 34 6 0 3.531452 5.284279 3.427385 35 1 0 3.871392 6.672868 5.171315 36 6 0 3.422087 6.791530 1.605395 37 1 0 3.704099 8.763753 2.776961 38 6 0 3.147116 5.531469 2.120501 39 1 0 3.510043 4.332190 3.918873 40 1 0 3.267237 7.126414 0.600742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124005 0.000000 3 H 1.124712 1.817852 0.000000 4 C 1.511067 2.129556 2.159074 0.000000 5 H 2.153296 3.064189 2.452781 1.122203 0.000000 6 H 2.161307 2.420115 2.500534 1.122506 1.812758 7 C 2.479699 2.737866 3.450969 1.504843 2.174589 8 H 2.515512 2.360294 3.608156 2.155467 3.056611 9 H 3.377734 3.495821 4.240812 2.150529 2.733615 10 C 3.293398 3.818022 4.219613 2.500549 2.581219 11 H 3.016697 3.676519 3.883861 2.708934 2.682980 12 H 3.821750 4.514680 4.557261 2.764253 2.424556 13 C 4.565989 4.860644 5.585699 3.852357 4.064010 14 H 5.253950 5.528089 6.233043 4.277802 4.437101 15 H 4.589402 4.627843 5.688229 4.079637 4.560361 16 C 5.477557 5.893950 6.437455 4.960076 4.969819 17 H 6.511968 6.855747 7.498127 5.913501 5.948856 18 H 5.609096 6.213862 6.444795 5.013563 4.769812 19 C 5.414316 5.752580 6.369369 5.315900 5.435332 20 H 4.428182 4.744874 5.374741 4.540013 4.749667 21 H 6.041096 6.194514 7.058401 5.991150 6.265607 22 C 6.291922 6.775373 7.109863 6.300915 6.222010 23 H 7.302590 7.768753 8.147054 7.184988 7.082192 24 H 6.054244 6.704755 6.759046 5.999465 5.731187 25 C 6.627145 7.028288 7.374261 6.962417 6.966123 26 H 6.607249 6.830380 7.428538 7.027030 7.207336 27 H 7.727878 8.146985 8.446109 8.041606 7.990505 28 C 6.100649 6.596549 6.663114 6.665825 6.592124 29 H 6.726519 7.116711 7.242160 7.460159 7.466431 30 H 6.571928 7.211157 7.026992 7.048105 6.796888 31 C 4.541678 5.066747 5.145156 5.123487 5.108123 32 C 3.949841 4.203845 4.599052 4.825644 5.095424 33 C 3.993554 4.713406 4.309909 4.718193 4.534510 34 C 2.516437 2.624581 3.303198 3.494169 3.997929 35 H 4.668728 4.754780 5.238490 5.700032 6.047086 36 C 2.511986 3.419250 2.729352 3.237274 3.033302 37 H 4.690726 5.414797 4.794055 5.534877 5.283259 38 C 1.495807 2.154643 2.140890 2.524078 2.826179 39 H 2.832712 2.517035 3.734921 3.709192 4.446587 40 H 2.840508 3.900822 2.757984 3.291451 2.755445 6 7 8 9 10 6 H 0.000000 7 C 2.154492 0.000000 8 H 2.707396 1.122359 0.000000 9 H 2.293506 1.121623 1.807144 0.000000 10 C 3.397579 1.497197 2.139947 2.148786 0.000000 11 H 3.784782 2.153140 2.530305 3.086491 1.124692 12 H 3.546503 2.138013 3.069405 2.460883 1.121817 13 C 4.619393 2.507976 2.718069 2.773100 1.509848 14 H 4.852749 2.915080 3.296817 2.739169 2.156629 15 H 4.767908 2.639369 2.379727 2.902027 2.179238 16 C 5.864391 3.807045 3.984342 4.219958 2.485949 17 H 6.738569 4.651808 4.787305 4.871592 3.430094 18 H 5.949034 4.090255 4.513461 4.520402 2.611209 19 C 6.316743 4.300384 4.172055 4.975121 3.147884 20 H 5.568661 3.684535 3.447442 4.534036 2.750008 21 H 6.920518 4.841346 4.504095 5.421243 3.888708 22 C 7.370616 5.496431 5.478813 6.236032 4.214517 23 H 8.221807 6.266321 6.279504 6.880777 4.925442 24 H 7.088920 5.384668 5.567764 6.148103 4.017380 25 C 8.052600 6.304869 6.102207 7.173069 5.212618 26 H 8.069306 6.273630 5.878771 7.124912 5.356772 27 H 9.137270 7.370793 7.194601 8.204519 6.212427 28 C 7.772440 6.333942 6.175883 7.332135 5.370762 29 H 8.541226 7.168573 6.887086 8.192265 6.326019 30 H 8.166215 6.823397 6.829787 7.803323 5.748611 31 C 6.222986 4.876558 4.738660 5.921923 4.059946 32 C 5.832397 4.625211 4.203490 5.702475 4.225485 33 C 5.784229 4.906636 4.939432 5.995514 4.274659 34 C 4.400528 3.418102 2.902750 4.494510 3.492316 35 H 6.642872 5.528662 4.973026 6.589396 5.240475 36 C 4.244128 3.784409 3.976123 4.855232 3.517506 37 H 6.551263 5.885484 5.924559 6.976661 5.305009 38 C 3.478552 2.956371 2.862466 4.054963 3.128873 39 H 4.457833 3.395856 2.571606 4.345495 3.724558 40 H 4.202934 4.089893 4.523451 5.052982 3.819706 11 12 13 14 15 11 H 0.000000 12 H 1.801089 0.000000 13 C 2.175652 2.145302 0.000000 14 H 3.077717 2.358202 1.121471 0.000000 15 H 2.705504 3.071563 1.121819 1.792923 0.000000 16 C 2.597112 2.874852 1.503816 2.147426 2.166741 17 H 3.695991 3.715785 2.158517 2.352737 2.628044 18 H 2.609772 2.591845 2.160263 2.610120 3.090938 19 C 2.766260 3.820609 2.475944 3.417943 2.614953 20 H 2.128650 3.600073 2.544832 3.644688 2.542412 21 H 3.657085 4.666629 2.930470 3.763223 2.683102 22 C 3.608199 4.655976 3.766154 4.617755 4.088622 23 H 4.492780 5.264189 4.223566 4.886823 4.569408 24 H 3.326577 4.235612 3.889703 4.693193 4.457120 25 C 4.416387 5.793001 4.915255 5.880963 5.011135 26 H 4.636325 6.108012 4.931531 5.924766 4.772685 27 H 5.449021 6.711735 5.822623 6.711675 5.953037 28 C 4.366499 5.908363 5.495281 6.534966 5.651596 29 H 5.316205 6.939033 6.424013 7.489317 6.446198 30 H 4.734836 6.092525 5.969834 6.939345 6.307443 31 C 2.995130 4.673492 4.451088 5.532484 4.607353 32 C 3.259691 5.060560 4.657472 5.772358 4.508268 33 C 3.154337 4.704719 5.092461 6.111466 5.376066 34 C 2.741350 4.405158 4.187561 5.218965 3.949419 35 H 4.315304 6.115456 5.579253 6.695600 5.295135 36 C 2.559037 3.874355 4.713915 5.618818 5.031584 37 H 4.192214 5.659208 6.157595 7.164797 6.447040 38 C 2.383555 3.787066 4.261434 5.175324 4.314111 39 H 3.241588 4.757673 4.183308 5.157216 3.673527 40 H 3.003601 3.876453 5.156640 5.929759 5.638081 16 17 18 19 20 16 C 0.000000 17 H 1.121441 0.000000 18 H 1.121914 1.792313 0.000000 19 C 1.508520 2.164387 2.173911 0.000000 20 H 2.169429 3.068951 2.723655 1.124665 0.000000 21 H 2.155777 2.357421 3.063910 1.121766 1.805771 22 C 2.490161 2.955258 2.574474 1.499301 2.149570 23 H 2.774362 2.810494 2.838849 2.149786 3.082878 24 H 2.679596 3.318264 2.294255 2.147210 2.540731 25 C 3.836885 4.323598 4.018411 2.497450 2.685528 26 H 4.036826 4.460410 4.496350 2.550664 2.623866 27 H 4.596742 4.895848 4.694852 3.378906 3.755455 28 C 4.641968 5.373058 4.635845 3.392993 3.113410 29 H 5.615334 6.291681 5.706058 4.256242 3.933504 30 H 5.011526 5.729043 4.754942 3.981893 3.831263 31 C 3.961511 4.907542 4.002462 2.884992 2.169201 32 C 4.544985 5.490499 4.849134 3.426233 2.428109 33 C 4.836503 5.884993 4.659668 4.068064 3.260289 34 C 4.597429 5.600354 4.968764 3.873605 2.749814 35 H 5.438601 6.304860 5.815357 4.186347 3.275234 36 C 4.927160 6.046904 4.751044 4.551044 3.622425 37 H 5.842951 6.867502 5.595474 5.029299 4.271858 38 C 4.801169 5.888797 4.915094 4.421934 3.365165 39 H 4.775479 5.667362 5.349157 4.079641 3.021578 40 H 5.390493 6.500397 5.022547 5.240581 4.425433 21 22 23 24 25 21 H 0.000000 22 C 2.151238 0.000000 23 H 2.461896 1.121603 0.000000 24 H 3.081564 1.122372 1.805985 0.000000 25 C 2.789516 1.508649 2.158812 2.157855 0.000000 26 H 2.431750 2.164287 2.733254 3.046487 1.122209 27 H 3.538000 2.148599 2.282564 2.718709 1.122475 28 C 3.927947 2.559035 3.433209 2.609883 1.523461 29 H 4.583446 3.478599 4.235200 3.685653 2.127820 30 H 4.667086 2.884911 3.616622 2.552699 2.174237 31 C 3.607729 2.707104 3.812188 2.608840 2.363063 32 C 3.866737 3.725410 4.810109 3.876765 3.252463 33 C 4.911306 3.920626 5.006897 3.479017 3.707095 34 C 4.317490 4.628993 5.695485 4.703818 4.558238 35 H 4.419700 4.387834 5.407475 4.669035 3.586396 36 C 5.426306 4.844501 5.920953 4.358722 4.991017 37 H 5.843757 4.681671 5.720103 4.187421 4.253393 38 C 5.104244 5.099091 6.172016 4.876685 5.260663 39 H 4.275749 5.063719 6.049758 5.322423 5.014084 40 H 6.202779 5.448943 6.465264 4.783895 5.733928 26 27 28 29 30 26 H 0.000000 27 H 1.806032 0.000000 28 C 2.158215 2.146450 0.000000 29 H 2.388679 2.437561 1.124742 0.000000 30 H 3.089728 2.434048 1.123919 1.816163 0.000000 31 C 2.699825 3.360364 1.565053 2.374774 2.215091 32 C 3.083593 4.288214 2.599571 2.939183 3.471779 33 C 4.134587 4.591711 2.578681 3.231272 2.764128 34 C 4.335499 5.659081 4.080316 4.528954 4.840749 35 H 3.212774 4.493164 2.877848 2.790390 3.836629 36 C 5.295750 5.980501 4.120074 4.813470 4.336858 37 H 4.735654 4.978630 2.875354 3.275935 2.831891 38 C 5.288583 6.346158 4.629430 5.237672 5.127425 39 H 4.576208 6.109885 4.776448 5.143314 5.649463 40 H 6.168232 6.659867 4.840294 5.589762 4.842735 31 32 33 34 35 31 C 0.000000 32 C 1.439718 0.000000 33 C 1.453472 2.037366 0.000000 34 C 2.646933 1.594546 2.728894 0.000000 35 H 2.230366 1.075792 2.777871 2.255002 0.000000 36 C 2.697263 2.739548 1.663928 2.367153 3.596074 37 H 2.252874 2.749977 1.073809 3.543952 3.183193 38 C 3.083326 2.536710 2.573150 1.384472 3.336890 39 H 3.459450 2.288448 3.768311 1.071677 2.679171 40 H 3.536707 3.784392 2.364087 3.384254 4.632585 36 37 38 39 40 36 C 0.000000 37 H 2.311225 0.000000 38 C 1.388775 3.344970 0.000000 39 H 3.377613 4.580433 2.191832 0.000000 40 H 1.070258 2.758198 2.206342 4.344724 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7231210 0.4539949 0.3149220 Leave Link 202 at Thu May 7 16:33:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:33:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 551.862709306 ECS= 6.327239580 EG= 0.732332268 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 558.922281154 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 646.3621326625 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 Leave Link 301 at Thu May 7 16:33:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:33:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:33:16 2009, MaxMem= 157286400 cpu: 0.1 (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 Thu May 7 16:33:16 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.203730390205351 DIIS: error= 3.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.203730390205351 IErMin= 1 ErrMin= 3.16D-03 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 8.73D-04 BMatP= 8.73D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.70D-04 MaxDP=8.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.200412954870330 Delta-E= -0.003317435335 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.200412954870330 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 8.73D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.554D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.546D+00 0.155D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=6.63D-03 DE=-3.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.199583310758044 Delta-E= -0.000829644112 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.199583310758044 IErMin= 3 ErrMin= 2.94D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.234D+00-0.794D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.234D+00-0.792D+00 0.156D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.92D-03 DE=-8.30D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.199529329085522 Delta-E= -0.000053981673 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.199529329085522 IErMin= 4 ErrMin= 7.05D-05 ErrMax= 7.05D-05 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 6.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.356D+00-0.819D+00 0.156D+01 Coeff: -0.101D+00 0.356D+00-0.819D+00 0.156D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.67D-05 MaxDP=6.30D-04 DE=-5.40D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.199524311971800 Delta-E= -0.000005017114 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.199524311971800 IErMin= 5 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.849D-02 0.185D-01-0.404D+00 0.138D+01 Coeff: -0.373D-02 0.849D-02 0.185D-01-0.404D+00 0.138D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=3.88D-04 DE=-5.02D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.199522541428451 Delta-E= -0.000001770543 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.199522541428451 IErMin= 6 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 5.17D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-02-0.193D-01 0.339D-01 0.111D+00-0.105D+01 0.192D+01 Coeff: 0.576D-02-0.193D-01 0.339D-01 0.111D+00-0.105D+01 0.192D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=4.65D-04 DE=-1.77D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.199521197004401 Delta-E= -0.000001344424 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.199521197004401 IErMin= 7 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 5.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.151D-01-0.381D-01 0.134D+00-0.318D+00-0.320D+00 Coeff-Com: 0.153D+01 Coeff: -0.416D-02 0.151D-01-0.381D-01 0.134D+00-0.318D+00-0.320D+00 Coeff: 0.153D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=4.07D-04 DE=-1.34D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.199520372564280 Delta-E= -0.000000824440 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.199520372564280 IErMin= 8 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.528D-02-0.116D-01 0.342D-01-0.532D-01-0.133D+00 Coeff-Com: -0.328D+00 0.149D+01 Coeff: -0.156D-02 0.528D-02-0.116D-01 0.342D-01-0.532D-01-0.133D+00 Coeff: -0.328D+00 0.149D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.47D-04 DE=-8.24D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.199519884647430 Delta-E= -0.000000487917 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.199519884647430 IErMin= 9 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.447D-02-0.107D-01 0.308D-01-0.628D-01 0.172D+00 Coeff-Com: -0.533D+00 0.411D-01 0.136D+01 Coeff: -0.129D-02 0.447D-02-0.107D-01 0.308D-01-0.628D-01 0.172D+00 Coeff: -0.533D+00 0.411D-01 0.136D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.73D-04 DE=-4.88D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.199519621045511 Delta-E= -0.000000263602 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.199519621045511 IErMin=10 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.113D-02-0.229D-02 0.889D-02-0.395D-01 0.161D+00 Coeff-Com: -0.188D+00-0.309D+00 0.369D-01 0.133D+01 Coeff: -0.275D-03 0.113D-02-0.229D-02 0.889D-02-0.395D-01 0.161D+00 Coeff: -0.188D+00-0.309D+00 0.369D-01 0.133D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.17D-04 DE=-2.64D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.199519497336496 Delta-E= -0.000000123709 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.199519497336496 IErMin=11 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.411D-03 0.984D-03 0.137D-03-0.150D-01 0.936D-01 Coeff-Com: -0.638D-01-0.854D-01-0.231D+00 0.580D-01 0.124D+01 Coeff: 0.165D-03-0.411D-03 0.984D-03 0.137D-03-0.150D-01 0.936D-01 Coeff: -0.638D-01-0.854D-01-0.231D+00 0.580D-01 0.124D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=1.36D-04 DE=-1.24D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.199519456759504 Delta-E= -0.000000040577 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.199519456759504 IErMin=12 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 7.18D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-03-0.270D-02 0.582D-02-0.792D-02-0.345D-02 0.330D-01 Coeff-Com: -0.151D-02-0.142D-01-0.675D-01-0.148D+00 0.767D-02 0.120D+01 Coeff: 0.786D-03-0.270D-02 0.582D-02-0.792D-02-0.345D-02 0.330D-01 Coeff: -0.151D-02-0.142D-01-0.675D-01-0.148D+00 0.767D-02 0.120D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=7.12D-05 DE=-4.06D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.199519447937178 Delta-E= -0.000000008822 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.199519447937178 IErMin=13 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 7.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-04-0.144D-03 0.278D-03 0.155D-02-0.111D-01 0.126D-01 Coeff-Com: 0.309D-02 0.814D-02 0.522D-02-0.166D-01-0.134D+00-0.650D-01 Coeff-Com: 0.120D+01 Coeff: 0.297D-04-0.144D-03 0.278D-03 0.155D-02-0.111D-01 0.126D-01 Coeff: 0.309D-02 0.814D-02 0.522D-02-0.166D-01-0.134D+00-0.650D-01 Coeff: 0.120D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.99D-05 DE=-8.82D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.199519446798718 Delta-E= -0.000000001138 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.199519446798718 IErMin=14 ErrMin= 4.33D-07 ErrMax= 4.33D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-04-0.125D-03 0.239D-03-0.775D-04-0.178D-02 0.678D-03 Coeff-Com: -0.171D-02 0.300D-02 0.731D-02 0.823D-02 0.171D-01-0.699D-01 Coeff-Com: -0.266D+00 0.130D+01 Coeff: 0.379D-04-0.125D-03 0.239D-03-0.775D-04-0.178D-02 0.678D-03 Coeff: -0.171D-02 0.300D-02 0.731D-02 0.823D-02 0.171D-01-0.699D-01 Coeff: -0.266D+00 0.130D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=3.45D-06 DE=-1.14D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.199519446648878 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.199519446648878 IErMin=15 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.417D-04-0.828D-04 0.120D-03 0.177D-03-0.550D-03 Coeff-Com: 0.256D-03 0.921D-03-0.147D-02-0.734D-03-0.812D-02 0.221D-01 Coeff-Com: 0.709D-01-0.574D+00 0.149D+01 Coeff: -0.127D-04 0.417D-04-0.828D-04 0.120D-03 0.177D-03-0.550D-03 Coeff: 0.256D-03 0.921D-03-0.147D-02-0.734D-03-0.812D-02 0.221D-01 Coeff: 0.709D-01-0.574D+00 0.149D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.56D-06 DE=-1.50D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.199519446626027 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.199519446626027 IErMin=16 ErrMin= 6.55D-08 ErrMax= 6.55D-08 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04-0.543D-04 0.119D-03-0.271D-03 0.535D-03-0.364D-03 Coeff-Com: 0.182D-03-0.737D-03 0.692D-03 0.164D-03 0.187D-02-0.787D-02 Coeff-Com: -0.226D-01 0.184D+00-0.772D+00 0.162D+01 Coeff: 0.157D-04-0.543D-04 0.119D-03-0.271D-03 0.535D-03-0.364D-03 Coeff: 0.182D-03-0.737D-03 0.692D-03 0.164D-03 0.187D-02-0.787D-02 Coeff: -0.226D-01 0.184D+00-0.772D+00 0.162D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=1.06D-06 DE=-2.29D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.199519446618524 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.199519446618524 IErMin=17 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 5.50D-14 BMatP= 4.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-05-0.163D-04 0.366D-04-0.682D-04 0.714D-04 0.394D-04 Coeff-Com: -0.923D-04-0.240D-04-0.111D-03-0.178D-03-0.293D-03 0.974D-03 Coeff-Com: 0.330D-02-0.212D-01 0.131D+00-0.576D+00 0.146D+01 Coeff: 0.459D-05-0.163D-04 0.366D-04-0.682D-04 0.714D-04 0.394D-04 Coeff: -0.923D-04-0.240D-04-0.111D-03-0.178D-03-0.293D-03 0.974D-03 Coeff: 0.330D-02-0.212D-01 0.131D+00-0.576D+00 0.146D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=4.60D-07 DE=-7.50D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.199519446615113 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.199519446615113 IErMin=18 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 9.53D-15 BMatP= 5.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.59D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.59D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.60D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.720D-05 0.378D-04-0.690D-04 0.951D-04-0.456D-04-0.460D-04 Coeff-Com: -0.271D-04-0.676D-04 0.114D-03 0.499D-03-0.103D-02 0.591D-02 Coeff-Com: 0.370D-01-0.448D+00 0.141D+01 Coeff: -0.720D-05 0.378D-04-0.690D-04 0.951D-04-0.456D-04-0.460D-04 Coeff: -0.271D-04-0.676D-04 0.114D-03 0.499D-03-0.103D-02 0.591D-02 Coeff: 0.370D-01-0.448D+00 0.141D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.52D-07 DE=-3.41D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.199519446616137 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.17D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.199519446615113 IErMin=16 ErrMin= 4.17D-09 ErrMax= 4.17D-09 EMaxC= 1.00D-01 BMatC= 1.53D-15 BMatP= 9.53D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.64D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.671D-05-0.225D-04 0.153D-04 0.632D-06 0.282D-04-0.385D-04 Coeff-Com: -0.300D-04-0.349D-05 0.840D-04-0.692D-03 0.139D-02 0.971D-02 Coeff-Com: -0.387D-01-0.280D+00 0.131D+01 Coeff: 0.671D-05-0.225D-04 0.153D-04 0.632D-06 0.282D-04-0.385D-04 Coeff: -0.300D-04-0.349D-05 0.840D-04-0.692D-03 0.139D-02 0.971D-02 Coeff: -0.387D-01-0.280D+00 0.131D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=6.41D-08 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=4.77D-09 MaxDP=6.41D-08 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.199519446616 A.U. after 20 cycles Convg = 0.4767D-08 -V/T = 1.0014 KE=-1.433775726751D+02 PE=-1.090274327570D+03 EE= 5.874892870290D+02 Leave Link 502 at Thu May 7 16:33:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:33:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:33:18 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.1771603981 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:33:18 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.210D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:33:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:33:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.846978891458 Leave Link 401 at Thu May 7 16:33:19 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:33:21 2009, MaxMem= 157286400 cpu: 2.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000454 CU -0.000645 UV -0.000606 TOTAL -230.525272 ITN= 1 MaxIt= 64 E= -230.5235671095 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5251976072 DE=-1.63D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5255499553 DE=-3.52D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5255399010 DE= 1.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5255250706 DE= 1.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5255066516 DE= 1.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5254959146 DE= 1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5254889826 DE= 6.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5254851725 DE= 3.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5254830225 DE= 2.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5254819238 DE= 1.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5254813814 DE= 5.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5254811529 DE= 2.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5254810812 DE= 7.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5254810868 DE=-5.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5366673921 ( 2) 0.8348306 ( 5)-0.2796826 ( 8)-0.2436627 ( 24)-0.1607826 ( 51)-0.1542395 ( 79)-0.1533345 ( 35)-0.1205047 ( 61)-0.1077708 ( 90)-0.1025781 ( 28) 0.0952531 ( 38) 0.0671629 ( 16) 0.0646882 ( 107) 0.0571542 ( 63)-0.0542646 ( 59) 0.0501701 ( 46)-0.0480024 ( 3)-0.0465938 ( 36) 0.0420958 ( 42)-0.0405062 ( 112) 0.0400894 ( 47) 0.0387386 ( 150)-0.0365933 ( 43)-0.0346789 ( 37)-0.0331353 ( 125) 0.0326662 ( 126)-0.0299981 ( 53)-0.0298763 ( 4)-0.0286201 ( 105) 0.0256276 ( 134)-0.0250199 ( 58) 0.0240397 ( 174) 0.0239294 ( 7)-0.0229956 ( 170)-0.0225244 ( 128)-0.0215477 ( 52)-0.0205532 ( 62)-0.0201380 ( 132) 0.0196184 ( 120)-0.0195177 ( 153) 0.0188832 ( 64)-0.0187623 ( 12) 0.0164955 ( 48)-0.0162246 ( 129) 0.0161795 ( 172) 0.0160333 ( 165)-0.0151963 ( 23) 0.0141418 ( 33) 0.0137482 ( 76) 0.0135058 ( 26)-0.0132274 ( ( 2) EIGENVALUE -230.5254811240 ( 3) 0.7898635 ( 26)-0.2661817 ( 7) 0.2591803 ( 14)-0.2393164 ( 29)-0.2200132 ( 12) 0.1943528 ( 55) 0.1410622 ( 110)-0.0862845 ( 44)-0.0852679 ( 57)-0.0768750 ( 60) 0.0763496 ( 13) 0.0650511 ( 34)-0.0607095 ( 21) 0.0600962 ( 66)-0.0530064 ( 40)-0.0464923 ( 75) 0.0459832 ( 88)-0.0457395 ( 119) 0.0454762 ( 2) 0.0454261 ( 130)-0.0384127 ( 124) 0.0372929 ( 146) 0.0365466 ( 157)-0.0364543 ( 50) 0.0340537 ( 5)-0.0328282 ( 85) 0.0310265 ( 98)-0.0291489 ( 22)-0.0279888 ( 8) 0.0277065 ( 97) 0.0270742 ( 74)-0.0266296 ( 103) 0.0263481 ( 158) 0.0261983 ( 122)-0.0245828 ( 108) 0.0241932 ( 72)-0.0239866 ( 141) 0.0215785 ( 100)-0.0214731 ( 92)-0.0211853 ( 143) 0.0192818 ( 30)-0.0191870 ( 67)-0.0184190 ( 10) 0.0178979 ( 27)-0.0169121 ( 56) 0.0163974 ( 117) 0.0158650 ( 149)-0.0145703 ( 83)-0.0142508 ( 1)-0.0138043 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172933D+01 2 -0.952242D-02 0.192308D+01 3 -0.393497D+00 0.325555D-01 0.274247D+00 4 -0.106821D-01 0.374921D-02 0.922099D-01 0.165235D+01 5 -0.299628D-03 0.259484D-02 0.494053D-01 0.462948D+00 0.340411D+00 6 0.457958D-01 -0.143212D-02 0.289741D-01 0.261413D-02 -0.226363D-03 6 6 0.805812D-01 Density Matrix for State 1 1 2 3 4 5 1 0.179423D+01 2 0.952379D-02 0.190737D+01 3 0.393503D+00 -0.325536D-01 0.102282D+01 4 0.106831D-01 -0.374871D-02 -0.922125D-01 0.940556D+00 5 0.295730D-03 -0.259276D-02 -0.494053D-01 -0.462949D+00 0.240187D+00 6 -0.457945D-01 0.143177D-02 -0.289744D-01 -0.261415D-02 0.226725D-03 6 6 0.948511D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.176178D+01 2 0.685252D-06 0.191522D+01 3 0.290346D-05 0.954170D-06 0.648531D+00 4 0.485353D-06 0.248961D-06 -0.133454D-05 0.129645D+01 5 -0.194865D-05 0.104029D-05 0.763356D-08 -0.511223D-06 0.290299D+00 6 0.677509D-06 -0.172543D-06 -0.186661D-06 -0.116989D-07 0.181141D-06 6 6 0.877162D-01 MCSCF converged. Leave Link 510 at Thu May 7 16:36:23 2009, MaxMem= 157286400 cpu: 179.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:36:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:36:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0111863 Derivative Coupling -0.0001271250 0.0005011740 -0.0004718343 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002414279 0.0013572275 -0.0014557864 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021402137 0.0393019430 -0.0421991978 -0.0249155363 -0.0538051359 0.0008482851 0.0240147589 0.0037836116 0.0470263067 0.0144206034 0.0095351776 0.0311478637 -0.0002670679 0.0039962129 -0.0038736987 -0.0112157285 -0.0299404626 -0.0009175800 0.0018989426 0.0044770342 -0.0059136839 -0.0001832989 0.0203884511 -0.0249753740 -0.0063486305 0.0010884990 0.0017950187 0.0051047239 -0.0006837323 -0.0010103192 Unscaled Gradient Difference 0.0001084523 0.0002270226 0.0000667006 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003839256 -0.0017270265 -0.0018749439 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1129211084 -0.0183141682 -0.0255748831 -0.0396395182 0.0727294450 -0.0307292297 -0.0306821251 -0.0193491191 0.0848035818 0.0015427165 -0.0212598301 -0.0069530356 -0.0215162924 0.0175654852 -0.0126760271 0.0006447847 -0.0106069821 -0.0184260404 -0.0186542132 -0.0106674369 0.0174418232 -0.0184879032 0.0007127442 0.0029638851 0.0065684328 -0.0038139702 -0.0056132675 0.0068106318 -0.0054961640 -0.0034285634 Gradient of iOther State -0.0050009053 -0.0014546284 -0.0018727154 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0172746299 0.0258443576 0.0175775312 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0289029723 -0.0341115476 -0.0111252119 0.0434620657 0.0448702665 0.0326059227 0.0448461630 0.0574901012 0.0408640613 -0.0356204792 -0.0453708182 -0.0321842756 -0.0046056492 -0.0052458009 -0.0009806797 -0.0398850147 -0.0449476680 -0.0542859799 -0.0050008611 -0.0034740944 -0.0043951301 0.0031222066 0.0041107283 0.0123932631 0.0066681556 0.0012250254 0.0006423076 0.0036426610 0.0010640784 0.0007609065 Gradient of iVec State. -0.0048924531 -0.0012276058 -0.0018060148 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0176585556 0.0241173311 0.0157025873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0840181361 -0.0524257158 -0.0367000950 0.0038225475 0.1175997116 0.0018766930 0.0141640380 0.0381409821 0.1256676431 -0.0340777628 -0.0666306483 -0.0391373112 -0.0261219417 0.0123196844 -0.0136567068 -0.0392402300 -0.0555546501 -0.0727120203 -0.0236550742 -0.0141415313 0.0130466930 -0.0153656966 0.0048234725 0.0153571482 0.0132365884 -0.0025889447 -0.0049709599 0.0104532928 -0.0044320856 -0.0026676568 The angle between DerCp and UGrDif has cos= 0.007 and it is: 1.564 rad or : 89.61 degrees. The length**2 of DerCp is:0.0131 and GrDif is:0.0332 But the length of DerCp is:0.1147 and GrDif is:0.1823 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1147) and UGrDif(L=0.1823) is 89.61 degs Angle of Force (L=0.2519) and UGrDif(L=0.1823) is 40.31 degs Angle of Force (L=0.2519) and DerCp (L=0.1147) is 92.55 degs Projected Gradient of iVec State. -0.0050206336 -0.0014122269 -0.0019277897 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0172275459 0.0260857417 0.0175200535 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0352389140 -0.0288345913 -0.0143463627 0.0428863705 0.0350705321 0.0343591251 0.0491239171 0.0589484980 0.0414109386 -0.0341307900 -0.0431817576 -0.0284107788 -0.0034719995 -0.0057591503 -0.0007182018 -0.0411433194 -0.0476404787 -0.0533902940 -0.0037856061 -0.0024092313 -0.0059828102 0.0041013341 0.0062962690 0.0095086691 0.0056206491 0.0015498779 0.0011414679 0.0038314461 0.0012865174 0.0008359829 Projected Ivec Gradient: RMS= 0.01483 MAX= 0.05895 Leave Link 1003 at Thu May 7 16:37:27 2009, MaxMem= 157286400 cpu: 62.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.125667643 RMS 0.022995065 Leave Link 716 at Thu May 7 16:37:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:37:29 2009, MaxMem= 157286400 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.346020215 ECS= 2.028476517 EG= 0.230482147 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.604978879 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.8894007141 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 Leave Link 301 at Thu May 7 16:37:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:37:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:37:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:37:36 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.275536588104046 DIIS: error= 3.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.275536588104046 IErMin= 1 ErrMin= 3.19D-03 ErrMax= 3.19D-03 EMaxC= 1.00D-01 BMatC= 5.61D-04 BMatP= 5.61D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.63D-03 MaxDP=8.82D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.273314983667319 Delta-E= -0.002221604437 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.273314983667319 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 5.61D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 Coeff-Com: -0.565D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.557D+00 0.156D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.24D-03 MaxDP=6.72D-03 DE=-2.22D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.272706280513262 Delta-E= -0.000608703154 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.272706280513262 IErMin= 3 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.269D+00-0.904D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.902D+00 0.163D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=2.04D-03 DE=-6.09D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.272658506061674 Delta-E= -0.000047774452 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.272658506061674 IErMin= 4 ErrMin= 6.47D-05 ErrMax= 6.47D-05 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 5.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D+00 0.477D+00-0.962D+00 0.162D+01 Coeff: -0.139D+00 0.477D+00-0.962D+00 0.162D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=6.15D-04 DE=-4.78D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.272654386124032 Delta-E= -0.000004119938 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.272654386124032 IErMin= 5 ErrMin= 3.20D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 8.57D-08 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.597D-01 0.153D+00-0.617D+00 0.151D+01 Coeff: 0.159D-01-0.597D-01 0.153D+00-0.617D+00 0.151D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=8.68D-05 MaxDP=4.12D-04 DE=-4.12D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.272652637650907 Delta-E= -0.000001748473 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.272652637650907 IErMin= 6 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 8.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.920D-02-0.512D-01 0.512D+00-0.222D+01 0.275D+01 Coeff: -0.156D-02 0.920D-02-0.512D-01 0.512D+00-0.222D+01 0.275D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=6.83D-04 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.272650876031122 Delta-E= -0.000001761620 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.272650876031122 IErMin= 7 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.523D-01-0.893D-01-0.810D-01 0.119D+01-0.234D+01 Coeff-Com: 0.229D+01 Coeff: -0.157D-01 0.523D-01-0.893D-01-0.810D-01 0.119D+01-0.234D+01 Coeff: 0.229D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=5.86D-04 DE=-1.76D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.272650009282586 Delta-E= -0.000000866749 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.272650009282586 IErMin= 8 ErrMin= 9.65D-06 ErrMax= 9.65D-06 EMaxC= 1.00D-01 BMatC= 7.23D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01-0.417D-01 0.768D-01-0.785D-01-0.213D+00 0.856D+00 Coeff-Com: -0.174D+01 0.213D+01 Coeff: 0.127D-01-0.417D-01 0.768D-01-0.785D-01-0.213D+00 0.856D+00 Coeff: -0.174D+01 0.213D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=3.74D-04 DE=-8.67D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.272649693852884 Delta-E= -0.000000315430 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.272649693852884 IErMin= 9 ErrMin= 4.79D-06 ErrMax= 4.79D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 7.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-03-0.333D-02 0.105D-01-0.549D-01 0.197D+00-0.282D+00 Coeff-Com: 0.419D+00-0.118D+01 0.189D+01 Coeff: 0.752D-03-0.333D-02 0.105D-01-0.549D-01 0.197D+00-0.282D+00 Coeff: 0.419D+00-0.118D+01 0.189D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=2.39D-04 DE=-3.15D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.272649604937641 Delta-E= -0.000000088915 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.272649604937641 IErMin=10 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.429D-02 0.607D-02 0.130D-01-0.103D+00 0.164D+00 Coeff-Com: -0.149D+00 0.270D+00-0.786D+00 0.159D+01 Coeff: 0.136D-02-0.429D-02 0.607D-02 0.130D-01-0.103D+00 0.164D+00 Coeff: -0.149D+00 0.270D+00-0.786D+00 0.159D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.34D-05 DE=-8.89D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.272649594410140 Delta-E= -0.000000010528 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.272649594410140 IErMin=11 ErrMin= 8.21D-07 ErrMax= 8.21D-07 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-04-0.196D-03 0.781D-03-0.668D-02 0.277D-01-0.415D-01 Coeff-Com: 0.432D-01-0.778D-01 0.197D+00-0.571D+00 0.143D+01 Coeff: 0.389D-04-0.196D-03 0.781D-03-0.668D-02 0.277D-01-0.415D-01 Coeff: 0.432D-01-0.778D-01 0.197D+00-0.571D+00 0.143D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=1.66D-05 DE=-1.05D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.272649593677542 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.272649593677542 IErMin=12 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 7.98D-12 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.726D-04 0.533D-04 0.149D-02-0.658D-02 0.971D-02 Coeff-Com: -0.140D-01 0.422D-01-0.101D+00 0.255D+00-0.870D+00 0.168D+01 Coeff: 0.272D-04-0.726D-04 0.533D-04 0.149D-02-0.658D-02 0.971D-02 Coeff: -0.140D-01 0.422D-01-0.101D+00 0.255D+00-0.870D+00 0.168D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=8.94D-07 MaxDP=5.13D-06 DE=-7.33D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.272649593569042 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.272649593569042 IErMin=13 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 7.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-05-0.448D-04 0.168D-03-0.147D-02 0.521D-02-0.682D-02 Coeff-Com: 0.757D-02-0.210D-01 0.518D-01-0.139D+00 0.482D+00-0.120D+01 Coeff-Com: 0.182D+01 Coeff: 0.813D-05-0.448D-04 0.168D-03-0.147D-02 0.521D-02-0.682D-02 Coeff: 0.757D-02-0.210D-01 0.518D-01-0.139D+00 0.482D+00-0.120D+01 Coeff: 0.182D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=2.29D-06 DE=-1.08D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.272649593552686 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.272649593552686 IErMin=14 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 8.35D-14 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-05-0.572D-05-0.322D-04 0.724D-03-0.289D-02 0.394D-02 Coeff-Com: -0.436D-02 0.113D-01-0.275D-01 0.731D-01-0.246D+00 0.637D+00 Coeff-Com: -0.119D+01 0.174D+01 Coeff: 0.426D-05-0.572D-05-0.322D-04 0.724D-03-0.289D-02 0.394D-02 Coeff: -0.436D-02 0.113D-01-0.275D-01 0.731D-01-0.246D+00 0.637D+00 Coeff: -0.119D+01 0.174D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=9.42D-08 MaxDP=5.36D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.272649593551662 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.73D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.272649593551662 IErMin=15 ErrMin= 7.73D-09 ErrMax= 7.73D-09 EMaxC= 1.00D-01 BMatC= 4.78D-15 BMatP= 8.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-07-0.413D-05 0.309D-04-0.387D-03 0.148D-02-0.199D-02 Coeff-Com: 0.204D-02-0.492D-02 0.121D-01-0.321D-01 0.107D+00-0.277D+00 Coeff-Com: 0.539D+00-0.951D+00 0.161D+01 Coeff: -0.986D-07-0.413D-05 0.309D-04-0.387D-03 0.148D-02-0.199D-02 Coeff: 0.204D-02-0.492D-02 0.121D-01-0.321D-01 0.107D+00-0.277D+00 Coeff: 0.539D+00-0.951D+00 0.161D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=9.00D-08 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.272649593551535 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.272649593551535 IErMin=16 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 4.78D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.05D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.192D-05-0.131D-04 0.161D-03-0.605D-03 0.804D-03-0.836D-03 Coeff-Com: 0.206D-02-0.513D-02 0.138D-01-0.467D-01 0.120D+00-0.234D+00 Coeff-Com: 0.423D+00-0.872D+00 0.160D+01 Coeff: 0.192D-05-0.131D-04 0.161D-03-0.605D-03 0.804D-03-0.836D-03 Coeff: 0.206D-02-0.513D-02 0.138D-01-0.467D-01 0.120D+00-0.234D+00 Coeff: 0.423D+00-0.872D+00 0.160D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=2.61D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=4.41D-09 MaxDP=2.61D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.272649593552 A.U. after 17 cycles Convg = 0.4409D-08 -V/T = 1.0055 KE=-4.928739312514D+01 PE=-1.658812361907D+02 EE= 9.755187819527D+01 Leave Link 502 at Thu May 7 16:37:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:37:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.272649593552 ONIOM: gridpoint 2 method: high system: model energy: -230.525481124011 ONIOM: gridpoint 3 method: low system: real energy: 0.199519446616 ONIOM: extrapolated energy = -230.598611270946 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1150) and UGrDif(L=0.1825) is 89.61 degs Angle of Force (L=0.2506) and UGrDif(L=0.1825) is 39.20 degs Angle of Force (L=0.2506) and DerCp (L=0.1150) is 92.43 degs Conical Intersection: SCoef= 0.12258932 EDif= -0.01118627 (' Scaled Projected Gradient of iVec State. ') -0.0036251035 -0.0010057185 -0.0013883590 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0125027976 0.0187380575 0.0125358028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0178081738 -0.0239382712 -0.0122161323 0.0385717176 0.0434913589 0.0309121329 0.0455647802 0.0567615775 0.0506733930 -0.0340310472 -0.0456118936 -0.0293476259 -0.0058811839 -0.0038114888 -0.0021187028 -0.0410142339 -0.0486770555 -0.0554499706 -0.0058851215 -0.0036270303 -0.0039987735 0.0006482696 0.0058891641 0.0094377467 0.0063887101 0.0011170696 0.0005034975 0.0045685887 0.0006742304 0.0004569911 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:37:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003625104 0.001005719 0.001388359 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.012502798 -0.018738058 -0.012535803 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.017808174 0.023938271 0.012216132 32 6 -0.038571718 -0.043491359 -0.030912133 33 6 -0.045564780 -0.056761577 -0.050673393 34 6 0.034031047 0.045611894 0.029347626 35 1 0.005881184 0.003811489 0.002118703 36 6 0.041014234 0.048677056 0.055449971 37 1 0.005885121 0.003627030 0.003998774 38 6 -0.000648270 -0.005889164 -0.009437747 39 1 -0.006388710 -0.001117070 -0.000503498 40 1 -0.004568589 -0.000674230 -0.000456991 ------------------------------------------------------------------- Cartesian Forces: Max 0.056761577 RMS 0.014563738 Leave Link 716 at Thu May 7 16:37:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075800059 RMS 0.006545503 Search for a local minimum. Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- 0.00511 0.00529 0.00538 0.00568 0.00717 Eigenvalues --- 0.00873 0.01050 0.01099 0.01209 0.01496 Eigenvalues --- 0.01757 0.01932 0.02124 0.02230 0.02454 Eigenvalues --- 0.02838 0.03058 0.03396 0.03656 0.03660 Eigenvalues --- 0.03756 0.03834 0.04215 0.04456 0.04783 Eigenvalues --- 0.04870 0.04905 0.04967 0.04983 0.04985 Eigenvalues --- 0.05027 0.05361 0.05541 0.05973 0.06488 Eigenvalues --- 0.07112 0.07185 0.07595 0.08034 0.08107 Eigenvalues --- 0.08201 0.08272 0.08335 0.08418 0.08489 Eigenvalues --- 0.08662 0.08780 0.09329 0.09719 0.11340 Eigenvalues --- 0.11971 0.12065 0.12156 0.12179 0.12272 Eigenvalues --- 0.12331 0.12576 0.13964 0.14051 0.15472 Eigenvalues --- 0.15838 0.15965 0.16036 0.17280 0.18663 Eigenvalues --- 0.20305 0.21786 0.21853 0.21884 0.21920 Eigenvalues --- 0.22976 0.23960 0.27323 0.29027 0.29854 Eigenvalues --- 0.30076 0.30292 0.30431 0.30555 0.30641 Eigenvalues --- 0.30663 0.30766 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.34673 0.35317 0.36292 Eigenvalues --- 0.36485 0.36489 0.36513 0.37461 0.42393 Eigenvalues --- 0.44482 0.50779 0.55069 1.544431000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 71.11 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.03049577 RMS(Int)= 0.00062166 Iteration 2 RMS(Cart)= 0.00084675 RMS(Int)= 0.00019517 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00019517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.85550 0.00061 0.00000 -0.00384 -0.00385 2.85165 R4 2.82667 -0.00100 0.00000 0.00151 0.00151 2.82817 R5 2.12066 0.00000 0.00000 0.00001 0.00001 2.12066 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.84374 -0.00085 0.00000 -0.00621 -0.00614 2.83760 R8 2.12095 0.00000 0.00000 -0.00001 -0.00001 2.12094 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.82929 -0.00189 0.00000 -0.00876 -0.00878 2.82051 R11 2.12536 0.00000 0.00000 0.00001 0.00001 2.12537 R12 2.11993 0.00000 0.00000 0.00001 0.00001 2.11993 R13 2.85320 -0.00090 0.00000 -0.00338 -0.00331 2.84989 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11993 0.00000 0.00000 -0.00001 -0.00001 2.11992 R16 2.84180 -0.00209 0.00000 -0.00728 -0.00729 2.83451 R17 2.11922 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12011 0.00000 0.00000 0.00001 0.00001 2.12012 R19 2.85069 -0.00111 0.00000 -0.00398 -0.00395 2.84674 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.83327 -0.00184 0.00000 -0.00753 -0.00757 2.82570 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12098 0.00000 0.00000 0.00000 0.00000 2.12097 R25 2.85093 -0.00103 0.00000 -0.00479 -0.00477 2.84616 R26 2.12067 0.00000 0.00000 0.00001 0.00001 2.12068 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 R28 2.87892 0.00040 0.00000 0.00151 0.00145 2.88037 R29 2.12545 0.00000 0.00000 0.00001 0.00001 2.12547 R30 2.12390 0.00000 0.00000 -0.00002 -0.00002 2.12388 R31 2.95752 -0.02354 0.00000 -0.00861 -0.00862 2.94890 R32 2.72067 0.00147 0.00000 -0.01337 -0.01326 2.70742 R33 2.74666 -0.00113 0.00000 -0.01719 -0.01703 2.72964 R34 3.01325 -0.05635 0.00000 -0.07177 -0.07182 2.94144 R35 2.03295 0.00046 0.00000 0.00161 0.00161 2.03456 R36 3.14437 -0.07580 0.00000 -0.06805 -0.06798 3.07639 R37 2.02920 0.00092 0.00000 0.00199 0.00199 2.03119 R38 2.61627 0.00050 0.00000 -0.01572 -0.01597 2.60030 R39 2.02518 0.00089 0.00000 0.00158 0.00158 2.02675 R40 2.62440 -0.00099 0.00000 -0.01704 -0.01714 2.60726 R41 2.02249 0.00088 0.00000 0.00103 0.00103 2.02353 A1 1.88284 0.00063 0.00000 0.00167 0.00165 1.88450 A2 1.86601 -0.00163 0.00000 -0.00546 -0.00549 1.86052 A3 1.91720 -0.00095 0.00000 -0.00009 -0.00004 1.91716 A4 1.90449 -0.00122 0.00000 -0.00145 -0.00139 1.90309 A5 1.89787 -0.00204 0.00000 -0.00654 -0.00656 1.89131 A6 1.99247 0.00505 0.00000 0.01156 0.01152 2.00399 A7 1.89925 -0.00020 0.00000 -0.00081 -0.00085 1.89840 A8 1.90973 -0.00010 0.00000 0.00444 0.00444 1.91417 A9 1.93055 0.00050 0.00000 -0.00823 -0.00816 1.92238 A10 1.88004 0.00008 0.00000 0.00140 0.00140 1.88144 A11 1.93559 0.00037 0.00000 0.00476 0.00477 1.94036 A12 1.90785 -0.00066 0.00000 -0.00125 -0.00130 1.90655 A13 1.90932 -0.00004 0.00000 0.00024 0.00026 1.90958 A14 1.90340 0.00046 0.00000 -0.00023 -0.00029 1.90311 A15 1.96883 -0.00071 0.00000 -0.00074 -0.00069 1.96814 A16 1.87246 -0.00011 0.00000 0.00088 0.00089 1.87335 A17 1.89735 0.00019 0.00000 -0.00215 -0.00219 1.89516 A18 1.91004 0.00024 0.00000 0.00209 0.00211 1.91214 A19 1.91280 -0.00049 0.00000 0.00170 0.00164 1.91444 A20 1.89530 0.00030 0.00000 -0.00276 -0.00277 1.89253 A21 1.97274 0.00034 0.00000 0.00335 0.00345 1.97619 A22 1.86036 0.00005 0.00000 -0.00126 -0.00124 1.85912 A23 1.92843 -0.00033 0.00000 0.00218 0.00217 1.93060 A24 1.89036 0.00014 0.00000 -0.00365 -0.00372 1.88664 A25 1.90590 0.00173 0.00000 0.00227 0.00224 1.90814 A26 1.93636 0.00110 0.00000 0.00208 0.00219 1.93855 A27 1.94002 -0.00471 0.00000 -0.00699 -0.00711 1.93291 A28 1.85205 -0.00075 0.00000 -0.00174 -0.00177 1.85029 A29 1.90057 0.00177 0.00000 0.00091 0.00096 1.90153 A30 1.92644 0.00111 0.00000 0.00374 0.00376 1.93021 A31 1.91561 0.00188 0.00000 0.00454 0.00461 1.92022 A32 1.91750 0.00080 0.00000 0.00043 0.00032 1.91781 A33 1.92960 -0.00439 0.00000 -0.00742 -0.00735 1.92225 A34 1.85107 -0.00070 0.00000 -0.00195 -0.00194 1.84913 A35 1.91801 0.00168 0.00000 0.00472 0.00464 1.92266 A36 1.93053 0.00096 0.00000 0.00004 0.00008 1.93061 A37 1.92155 -0.00019 0.00000 0.00157 0.00164 1.92319 A38 1.90601 0.00039 0.00000 0.00004 0.00002 1.90604 A39 1.95068 -0.00035 0.00000 -0.00352 -0.00361 1.94707 A40 1.86744 -0.00005 0.00000 0.00029 0.00027 1.86772 A41 1.90552 -0.00045 0.00000 0.00017 0.00012 1.90564 A42 1.91073 0.00067 0.00000 0.00163 0.00173 1.91247 A43 1.90893 0.00039 0.00000 0.00062 0.00068 1.90961 A44 1.90466 0.00003 0.00000 -0.00020 -0.00034 1.90432 A45 1.95922 -0.00072 0.00000 -0.00112 -0.00098 1.95825 A46 1.87073 -0.00011 0.00000 0.00037 0.00039 1.87112 A47 1.91013 0.00051 0.00000 -0.00010 -0.00018 1.90994 A48 1.90805 -0.00009 0.00000 0.00049 0.00050 1.90855 A49 1.91693 0.00054 0.00000 0.00105 0.00119 1.91812 A50 1.89550 -0.00046 0.00000 -0.00431 -0.00435 1.89116 A51 2.00930 -0.00015 0.00000 0.00738 0.00722 2.01652 A52 1.86994 -0.00002 0.00000 -0.00113 -0.00116 1.86878 A53 1.89142 -0.00016 0.00000 -0.00244 -0.00251 1.88891 A54 1.87559 0.00024 0.00000 -0.00113 -0.00097 1.87462 A55 1.84915 -0.00135 0.00000 -0.01342 -0.01321 1.83594 A56 1.91115 -0.00133 0.00000 0.00157 0.00157 1.91272 A57 1.74228 0.00418 0.00000 0.02324 0.02287 1.76516 A58 1.88036 0.00060 0.00000 0.00073 0.00064 1.88100 A59 2.14936 -0.00163 0.00000 -0.00997 -0.00992 2.13944 A60 1.91709 -0.00044 0.00000 -0.00037 -0.00030 1.91678 A61 2.08988 -0.00130 0.00000 0.02756 0.02643 2.11631 A62 2.04752 0.00290 0.00000 0.02688 0.02597 2.07348 A63 1.56255 -0.00280 0.00000 0.01006 0.00980 1.57235 A64 2.11851 0.00025 0.00000 0.00541 0.00518 2.12368 A65 2.16897 -0.00694 0.00000 -0.01845 -0.01899 2.14999 A66 1.98639 0.00691 0.00000 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0.00522 0.00525 0.92746 D63 3.04029 -0.00108 0.00000 0.00497 0.00499 3.04529 D64 3.03385 0.00014 0.00000 0.00475 0.00481 3.03866 D65 -1.20789 0.00026 0.00000 0.00544 0.00548 -1.20242 D66 0.91018 -0.00030 0.00000 0.00520 0.00522 0.91541 D67 0.99485 0.00009 0.00000 0.00338 0.00342 0.99827 D68 3.03629 0.00020 0.00000 0.00407 0.00409 3.04038 D69 -1.12882 -0.00036 0.00000 0.00382 0.00384 -1.12499 D70 0.49940 0.00047 0.00000 0.00353 0.00366 0.50306 D71 2.53916 0.00049 0.00000 0.00028 0.00043 2.53959 D72 -1.64084 0.00036 0.00000 0.00055 0.00075 -1.64009 D73 -1.62358 0.00010 0.00000 0.00357 0.00357 -1.62001 D74 0.41617 0.00011 0.00000 0.00032 0.00035 0.41652 D75 2.51936 -0.00002 0.00000 0.00058 0.00066 2.52002 D76 2.61554 -0.00002 0.00000 0.00289 0.00292 2.61845 D77 -1.62789 0.00000 0.00000 -0.00036 -0.00031 -1.62820 D78 0.47529 -0.00013 0.00000 -0.00009 0.00001 0.47530 D79 3.08370 0.00085 0.00000 0.01025 0.01026 3.09396 D80 -1.17607 0.00018 0.00000 0.00472 0.00478 -1.17129 D81 0.83563 0.00119 0.00000 0.01586 0.01606 0.85169 D82 0.92986 0.00036 0.00000 0.00555 0.00555 0.93541 D83 2.95327 -0.00030 0.00000 0.00002 0.00007 2.95334 D84 -1.31821 0.00071 0.00000 0.01117 0.01134 -1.30687 D85 -1.08543 0.00034 0.00000 0.00870 0.00867 -1.07676 D86 0.93798 -0.00033 0.00000 0.00317 0.00319 0.94117 D87 2.94968 0.00068 0.00000 0.01431 0.01446 2.96415 D88 1.65475 0.00163 0.00000 -0.06645 -0.06688 1.58787 D89 -2.76928 -0.00090 0.00000 -0.01319 -0.01282 -2.78210 D90 -0.37854 0.00082 0.00000 -0.06276 -0.06305 -0.44159 D91 1.48062 -0.00171 0.00000 -0.00950 -0.00899 1.47162 D92 -2.62125 0.00198 0.00000 -0.05369 -0.05409 -2.67534 D93 -0.76210 -0.00055 0.00000 -0.00043 -0.00003 -0.76213 D94 -3.01141 0.00178 0.00000 0.03389 0.03441 -2.97700 D95 0.28562 -0.00061 0.00000 0.09506 0.09488 0.38051 D96 1.14968 0.00060 0.00000 -0.01452 -0.01415 1.13553 D97 -1.83646 -0.00178 0.00000 0.04665 0.04632 -1.79014 D98 2.99847 -0.00075 0.00000 -0.03428 -0.03457 2.96390 D99 -0.40226 0.00296 0.00000 -0.11245 -0.11194 -0.51420 D100 -1.12664 -0.00304 0.00000 0.01324 0.01288 -1.11377 D101 1.75581 0.00067 0.00000 -0.06492 -0.06449 1.69132 D102 -0.70376 -0.00079 0.00000 0.02133 0.02122 -0.68254 D103 2.28573 0.00098 0.00000 0.03088 0.03083 2.31657 D104 2.29753 0.00026 0.00000 -0.03593 -0.03618 2.26135 D105 -0.99616 0.00203 0.00000 -0.02637 -0.02657 -1.02273 D106 0.69368 0.00136 0.00000 -0.01445 -0.01424 0.67944 D107 -2.35719 0.00011 0.00000 -0.00839 -0.00831 -2.36550 D108 -2.21839 0.00020 0.00000 0.05807 0.05851 -2.15988 D109 1.01393 -0.00104 0.00000 0.06413 0.06444 1.07837 D110 3.12763 0.00086 0.00000 -0.00097 -0.00104 3.12658 D111 -0.01430 -0.00145 0.00000 -0.01678 -0.01698 -0.03128 D112 0.15357 -0.00179 0.00000 -0.01268 -0.01273 0.14084 D113 -2.98836 -0.00410 0.00000 -0.02849 -0.02867 -3.01702 D114 -3.13268 -0.00018 0.00000 -0.00195 -0.00198 -3.13465 D115 0.00925 0.00211 0.00000 0.01375 0.01383 0.02308 D116 -0.09153 0.00156 0.00000 -0.00857 -0.00845 -0.09998 D117 3.05040 0.00385 0.00000 0.00713 0.00736 3.05776 Item Value Threshold Converged? Maximum Force 0.075800 0.000450 NO RMS Force 0.006546 0.000300 NO Maximum Displacement 0.187457 0.001800 NO RMS Displacement 0.030610 0.001200 NO Predicted change in Energy=-8.174486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:37:37 2009, MaxMem= 157286400 cpu: 0.3 (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 2.491994 4.503451 1.295939 2 1 0 2.129451 3.666071 1.952253 3 1 0 1.595937 4.969203 0.800830 4 6 0 3.367103 3.875074 0.239297 5 1 0 3.648780 4.661050 -0.510534 6 1 0 2.792915 3.075835 -0.300651 7 6 0 4.585850 3.267154 0.871651 8 1 0 4.333233 2.917006 1.907632 9 1 0 4.893919 2.365473 0.279956 10 6 0 5.729229 4.222624 0.958047 11 1 0 5.398534 5.163237 1.478459 12 1 0 6.022230 4.520275 -0.083124 13 6 0 6.942442 3.638492 1.637204 14 1 0 7.469120 2.948476 0.927141 15 1 0 6.647820 3.009827 2.518362 16 6 0 7.890502 4.722739 2.056097 17 1 0 8.913824 4.295018 2.221914 18 1 0 8.000447 5.473678 1.229838 19 6 0 7.395355 5.387075 3.314196 20 1 0 6.270867 5.398719 3.330281 21 1 0 7.730144 4.790212 4.203033 22 6 0 7.903020 6.788626 3.431822 23 1 0 9.020674 6.773725 3.524666 24 1 0 7.655400 7.349241 2.491551 25 6 0 7.311625 7.510753 4.613851 26 1 0 7.057967 6.775509 5.422828 27 1 0 8.090267 8.203599 5.030540 28 6 0 6.069604 8.344200 4.320556 29 1 0 5.749864 8.757275 5.316645 30 1 0 6.345084 9.212062 3.661695 31 6 0 5.204570 7.323617 3.517276 32 6 0 4.269048 6.461404 4.176081 33 6 0 4.148938 7.823281 2.667310 34 6 0 3.560839 5.297009 3.424117 35 1 0 3.856186 6.672587 5.147732 36 6 0 3.398242 6.813820 1.634021 37 1 0 3.604901 8.732148 2.849829 38 6 0 3.165626 5.547580 2.130109 39 1 0 3.545339 4.339222 3.906492 40 1 0 3.222179 7.157012 0.635099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.818946 0.000000 4 C 1.509029 2.123602 2.156262 0.000000 5 H 2.150892 3.060010 2.455360 1.122206 0.000000 6 H 2.162809 2.421599 2.496169 1.122505 1.813687 7 C 2.468336 2.713066 3.441157 1.501593 2.175197 8 H 2.506220 2.328034 3.595735 2.152822 3.059034 9 H 3.372301 3.482875 4.234076 2.147490 2.728538 10 C 3.266915 3.775791 4.203118 2.493398 2.584031 11 H 2.986069 3.626691 3.867373 2.705845 2.696279 12 H 3.790075 4.475059 4.535965 2.751352 2.415733 13 C 4.546549 4.823370 5.572740 3.846189 4.062834 14 H 5.227403 5.484329 6.212372 4.261250 4.426604 15 H 4.582152 4.600738 5.684240 4.087284 4.571104 16 C 5.456173 5.858074 6.423238 4.947771 4.958186 17 H 6.491593 6.818797 7.485016 5.905356 5.943142 18 H 5.593636 6.185298 6.438656 5.000458 4.756707 19 C 5.375603 5.704952 6.334420 5.288475 5.403008 20 H 4.384055 4.695993 5.332689 4.506387 4.708647 21 H 5.997636 6.139825 7.016802 5.965300 6.236339 22 C 6.250058 6.728563 7.071896 6.265425 6.177970 23 H 7.262578 7.721330 8.111861 7.152530 7.042974 24 H 6.015711 6.662784 6.726084 5.960871 5.682596 25 C 6.578849 6.980015 7.325824 6.922004 6.913506 26 H 6.560608 6.782608 7.379660 6.993140 7.162282 27 H 7.679779 8.099156 8.398100 8.000026 7.935991 28 C 6.057967 6.558853 6.617611 6.628218 6.539527 29 H 6.698867 7.095553 7.210907 7.435920 7.426280 30 H 6.527950 7.172988 6.981461 7.004614 6.737155 31 C 4.499528 5.028250 5.093582 5.100381 5.072771 32 C 3.909824 4.163792 4.556809 4.795923 5.058692 33 C 3.955679 4.676754 4.259968 4.700517 4.510937 34 C 2.510241 2.622063 3.293924 3.493210 3.986685 35 H 4.626281 4.715064 5.187080 5.670804 6.008766 36 C 2.504674 3.408728 2.710189 3.253069 3.048984 37 H 4.640584 5.352357 4.732239 5.519293 5.278996 38 C 1.496605 2.155311 2.136686 2.532398 2.827077 39 H 2.819840 2.505378 3.720508 3.700747 4.429943 40 H 2.830418 3.887880 2.731050 3.308894 2.779260 6 7 8 9 10 6 H 0.000000 7 C 2.150699 0.000000 8 H 2.697095 1.122353 0.000000 9 H 2.292582 1.121623 1.807730 0.000000 10 C 3.394317 1.492550 2.134281 2.146291 0.000000 11 H 3.783084 2.150303 2.522817 3.085211 1.124695 12 H 3.544319 2.131923 3.063705 2.459285 1.121821 13 C 4.614156 2.505493 2.720597 2.767517 1.508095 14 H 4.836381 2.901359 3.285748 2.718530 2.156763 15 H 4.776137 2.651339 2.395604 2.915789 2.179282 16 C 5.852516 3.800311 3.992101 4.206054 2.475263 17 H 6.731661 4.648771 4.793694 4.863536 3.426987 18 H 5.933838 4.081240 4.521552 4.495968 2.607189 19 C 6.292170 4.284088 4.178068 4.959221 3.111810 20 H 5.538556 3.664385 3.455033 4.516753 2.702603 21 H 6.899165 4.827463 4.507412 5.414247 3.854315 22 C 7.336848 5.473469 5.482333 6.209125 4.174840 23 H 8.190996 6.245174 6.281813 6.854994 4.891754 24 H 7.049976 5.358139 5.569781 6.111864 3.979636 25 C 8.014959 6.280291 6.107123 7.148557 5.165334 26 H 8.039681 6.255649 5.888024 7.112009 5.311971 27 H 9.098214 7.344780 7.198327 8.177311 6.165051 28 C 7.736144 6.314497 6.188022 7.311215 5.330076 29 H 8.519174 7.159214 6.909193 8.182666 6.289743 30 H 8.122276 6.798616 6.837544 7.772890 5.708194 31 C 6.199702 4.882319 4.771625 5.929582 4.054760 32 C 5.803635 4.606827 4.208650 5.687434 4.183301 33 C 5.760715 4.916664 4.968160 6.003510 4.287614 34 C 4.404228 3.418486 2.925873 4.500751 3.455101 35 H 6.614533 5.514912 4.982992 6.582049 5.202314 36 C 4.252283 3.817127 4.016744 4.884499 3.550315 37 H 6.525237 5.894201 5.935830 6.985726 5.331736 38 C 3.486693 2.966664 2.886645 4.066431 3.114690 39 H 4.456719 3.382641 2.576610 4.343515 3.671009 40 H 4.209026 4.128746 4.564146 5.087208 3.873012 11 12 13 14 15 11 H 0.000000 12 H 1.800260 0.000000 13 C 2.175707 2.140995 0.000000 14 H 3.081630 2.363192 1.121473 0.000000 15 H 2.698015 3.072547 1.121812 1.791727 0.000000 16 C 2.595690 2.847402 1.499960 2.144787 2.166106 17 H 3.696457 3.704761 2.158531 2.361521 2.621902 18 H 2.632135 2.558552 2.157134 2.598187 3.091999 19 C 2.721641 3.765448 2.464746 3.413244 2.616002 20 H 2.060501 3.533386 2.532967 3.635187 2.551100 21 H 3.605393 4.621793 2.920686 3.767173 2.679423 22 C 3.567908 4.586680 3.750561 4.605263 4.085248 23 H 4.461001 5.204311 4.208473 4.877190 4.561799 24 H 3.301275 4.159237 3.874000 4.674272 4.454935 25 C 4.359064 5.715512 4.898074 5.867794 5.008996 26 H 4.572876 6.039400 4.917842 5.918314 4.773311 27 H 5.395045 6.632738 5.802795 6.696269 5.947012 28 C 4.318146 5.832414 5.486885 6.525929 5.660191 29 H 5.269936 6.869051 6.415799 7.481025 6.455220 30 H 4.696324 6.011719 5.959872 6.926308 6.313998 31 C 2.976851 4.635750 4.487206 5.565864 4.657207 32 C 3.199710 4.998246 4.643465 5.756452 4.507767 33 C 3.170283 4.688706 5.135878 6.149433 5.425489 34 C 2.679665 4.354596 4.168810 5.198573 3.947283 35 H 4.256823 6.056901 5.572658 6.688474 5.303076 36 C 2.598036 3.885132 4.758579 5.657969 5.080568 37 H 4.223139 5.673233 6.209265 7.216632 6.489544 38 C 2.357593 3.756853 4.260506 5.169384 4.326268 39 H 3.163650 4.699448 4.144998 5.119255 3.649600 40 H 3.069676 3.912609 5.217715 5.986114 5.699196 16 17 18 19 20 16 C 0.000000 17 H 1.121440 0.000000 18 H 1.121919 1.791009 0.000000 19 C 1.506429 2.165967 2.172139 0.000000 20 H 2.168805 3.071133 2.721935 1.124664 0.000000 21 H 2.153973 2.360327 3.062692 1.121766 1.805953 22 C 2.482069 2.950200 2.566577 1.495294 2.146177 23 H 2.764151 2.802243 2.827936 2.146801 3.080563 24 H 2.672716 3.314305 2.286639 2.143470 2.534746 25 C 3.827562 4.316173 4.009451 2.491209 2.681682 26 H 4.030119 4.454536 4.490457 2.547138 2.625611 27 H 4.582969 4.882994 4.680371 3.370689 3.750793 28 C 4.643105 5.374919 4.639029 3.393371 3.114002 29 H 5.611684 6.284882 5.705185 4.251552 3.936621 30 H 5.012014 5.731379 4.757065 3.981752 3.828436 31 C 4.014205 4.960739 4.058519 2.931036 2.208435 32 C 4.542271 5.485065 4.855852 3.416259 2.419081 33 C 4.897576 5.945684 4.735091 4.110084 3.289470 34 C 4.576816 5.577071 4.955421 3.837148 2.713558 35 H 5.443879 6.308165 5.827708 4.188092 3.279718 36 C 4.973044 6.091931 4.810367 4.564592 3.623780 37 H 5.922141 6.947450 5.706385 5.076681 4.295341 38 C 4.796904 5.883801 4.918479 4.395273 3.332430 39 H 4.738300 5.626756 5.319724 4.033787 2.980445 40 H 5.453270 6.565349 5.100899 5.265514 4.432843 21 22 23 24 25 21 H 0.000000 22 C 2.149026 0.000000 23 H 2.461701 1.121602 0.000000 24 H 3.079511 1.122370 1.806244 0.000000 25 C 2.783033 1.506124 2.156474 2.156020 0.000000 26 H 2.425104 2.162959 2.730429 3.046060 1.122217 27 H 3.530675 2.143154 2.275490 2.713945 1.122474 28 C 3.924542 2.563410 3.436371 2.617241 1.524228 29 H 4.571568 3.473359 4.224199 3.687110 2.118215 30 H 4.665211 2.890164 3.622574 2.560520 2.176064 31 C 3.642379 2.752299 3.855526 2.656941 2.382683 32 C 3.843539 3.723809 4.806229 3.885007 3.248085 33 C 4.937913 3.968390 5.056722 3.542722 3.726833 34 C 4.271610 4.591243 5.656907 4.674052 4.514923 35 H 4.409460 4.397122 5.414472 4.684782 3.595499 36 C 5.427724 4.850335 5.931938 4.375549 4.967864 37 H 5.864098 4.752875 5.798399 4.295036 4.282918 38 C 5.070053 5.067302 6.142459 4.851257 5.216544 39 H 4.219469 5.021382 6.004322 5.287237 4.974322 40 H 6.217205 5.465129 6.489919 4.810074 5.716570 26 27 28 29 30 26 H 0.000000 27 H 1.805263 0.000000 28 C 2.157002 2.146374 0.000000 29 H 2.376932 2.421962 1.124748 0.000000 30 H 3.089754 2.436472 1.123909 1.816585 0.000000 31 C 2.714154 3.375141 1.560491 2.364413 2.210849 32 C 3.071012 4.285681 2.609175 2.960528 3.484342 33 C 4.141637 4.611244 2.587187 3.233309 2.782188 34 C 4.290771 5.616456 4.047577 4.510758 4.810000 35 H 3.215226 4.503906 2.894431 2.821431 3.853810 36 C 5.267838 5.956754 4.086038 4.782140 4.306612 37 H 4.729951 5.015314 2.896257 3.269049 2.897939 38 C 5.244057 6.302303 4.588271 5.209073 5.087547 39 H 4.535783 6.070688 4.752179 5.134944 5.625217 40 H 6.146639 6.641801 4.806229 5.555800 4.809995 31 32 33 34 35 31 C 0.000000 32 C 1.432703 0.000000 33 C 1.444461 2.036057 0.000000 34 C 2.611067 1.556543 2.701975 0.000000 35 H 2.213677 1.076642 2.749963 2.224925 0.000000 36 C 2.658828 2.710087 1.627957 2.351935 3.546241 37 H 2.233470 2.712253 1.074862 3.483092 3.096012 38 C 3.039052 2.497722 2.536593 1.376022 3.293715 39 H 3.436735 2.258337 3.746808 1.072512 2.661182 40 H 3.502082 3.757440 2.330811 3.369410 4.582629 36 37 38 39 40 36 C 0.000000 37 H 2.280543 0.000000 38 C 1.379703 3.294303 0.000000 39 H 3.362945 4.518615 2.181707 0.000000 40 H 1.070805 2.744551 2.197390 4.329709 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7185544 0.4605181 0.3164661 Leave Link 202 at Thu May 7 16:37:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:37:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.036634701 ECS= 6.397274472 EG= 0.729068367 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.162977539 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6028290479 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 Leave Link 301 at Thu May 7 16:37:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:37:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:37:43 2009, MaxMem= 157286400 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 Thu May 7 16:37:43 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.186514088168792 DIIS: error= 3.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.186514088168792 IErMin= 1 ErrMin= 3.23D-03 ErrMax= 3.23D-03 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.28D-04 MaxDP=8.55D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.182541307158999 Delta-E= -0.003972781010 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.182541307158999 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.544D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.536D+00 0.154D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.18D-04 MaxDP=6.55D-03 DE=-3.97D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.181576626082119 Delta-E= -0.000964681077 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.181576626082119 IErMin= 3 ErrMin= 3.76D-04 ErrMax= 3.76D-04 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: 0.228D+00-0.780D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.227D+00-0.778D+00 0.155D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=1.94D-03 DE=-9.65D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.181514285100093 Delta-E= -0.000062340982 Rises=F Damp=F DIIS: error= 8.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.181514285100093 IErMin= 4 ErrMin= 8.95D-05 ErrMax= 8.95D-05 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 7.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.376D+00-0.870D+00 0.160D+01 Coeff: -0.106D+00 0.376D+00-0.870D+00 0.160D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.35D-05 MaxDP=6.44D-04 DE=-6.23D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.181507813936719 Delta-E= -0.000006471163 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.181507813936719 IErMin= 5 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-02-0.356D-01 0.115D+00-0.557D+00 0.147D+01 Coeff: 0.889D-02-0.356D-01 0.115D+00-0.557D+00 0.147D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=4.87D-04 DE=-6.47D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.181505372638071 Delta-E= -0.000002441299 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.181505372638071 IErMin= 6 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 6.84D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.771D-02 0.101D-01 0.141D+00-0.105D+01 0.190D+01 Coeff: 0.241D-02-0.771D-02 0.101D-01 0.141D+00-0.105D+01 0.190D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=5.46D-04 DE=-2.44D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.181503573243163 Delta-E= -0.000001799395 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.181503573243163 IErMin= 7 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 6.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.137D-01-0.335D-01 0.121D+00-0.310D+00-0.338D+00 Coeff-Com: 0.155D+01 Coeff: -0.379D-02 0.137D-01-0.335D-01 0.121D+00-0.310D+00-0.338D+00 Coeff: 0.155D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=4.79D-04 DE=-1.80D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.181502469077941 Delta-E= -0.000001104165 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.181502469077941 IErMin= 8 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.569D-02-0.125D-01 0.320D-01-0.314D-01-0.201D+00 Coeff-Com: -0.195D+00 0.140D+01 Coeff: -0.165D-02 0.569D-02-0.125D-01 0.320D-01-0.314D-01-0.201D+00 Coeff: -0.195D+00 0.140D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=3.80D-04 DE=-1.10D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.181501867211978 Delta-E= -0.000000601866 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.181501867211978 IErMin= 9 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.612D-02-0.143D-01 0.285D-01-0.256D-01 0.964D-01 Coeff-Com: -0.471D+00-0.554D-01 0.144D+01 Coeff: -0.172D-02 0.612D-02-0.143D-01 0.285D-01-0.256D-01 0.964D-01 Coeff: -0.471D+00-0.554D-01 0.144D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=3.29D-04 DE=-6.02D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.181501529393813 Delta-E= -0.000000337818 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.181501529393813 IErMin=10 ErrMin= 5.83D-06 ErrMax= 5.83D-06 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-03 0.317D-02-0.784D-02 0.196D-01-0.448D-01 0.161D+00 Coeff-Com: -0.184D+00-0.284D+00 0.841D-01 0.125D+01 Coeff: -0.876D-03 0.317D-02-0.784D-02 0.196D-01-0.448D-01 0.161D+00 Coeff: -0.184D+00-0.284D+00 0.841D-01 0.125D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.03D-04 DE=-3.38D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.181501406951270 Delta-E= -0.000000122443 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.181501406951270 IErMin=11 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.400D-02 0.891D-02-0.175D-01 0.244D-01 0.383D-01 Coeff-Com: -0.396D-01-0.613D-01-0.213D+00-0.252D-01 0.129D+01 Coeff: 0.120D-02-0.400D-02 0.891D-02-0.175D-01 0.244D-01 0.383D-01 Coeff: -0.396D-01-0.613D-01-0.213D+00-0.252D-01 0.129D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=1.42D-04 DE=-1.22D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.181501367814349 Delta-E= -0.000000039137 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.181501367814349 IErMin=12 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.819D-03 0.210D-02-0.447D-02-0.145D-02 0.365D-01 Coeff-Com: -0.257D-01-0.167D-01 0.933D-02-0.189D+00 0.378D-01 0.115D+01 Coeff: 0.222D-03-0.819D-03 0.210D-02-0.447D-02-0.145D-02 0.365D-01 Coeff: -0.257D-01-0.167D-01 0.933D-02-0.189D+00 0.378D-01 0.115D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=5.06D-05 DE=-3.91D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.181501361261667 Delta-E= -0.000000006553 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.181501361261667 IErMin=13 ErrMin= 9.48D-07 ErrMax= 9.48D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 7.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-05-0.447D-04 0.259D-03-0.294D-03-0.443D-02 0.340D-02 Coeff-Com: 0.496D-02 0.436D-02 0.931D-02 0.131D-01-0.136D+00-0.142D+00 Coeff-Com: 0.125D+01 Coeff: -0.180D-05-0.447D-04 0.259D-03-0.294D-03-0.443D-02 0.340D-02 Coeff: 0.496D-02 0.436D-02 0.931D-02 0.131D-01-0.136D+00-0.142D+00 Coeff: 0.125D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=9.36D-07 MaxDP=1.32D-05 DE=-6.55D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.181501360496441 Delta-E= -0.000000000765 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.181501360496441 IErMin=14 ErrMin= 3.66D-07 ErrMax= 3.66D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-05 0.406D-04-0.149D-03 0.493D-03-0.988D-03-0.594D-03 Coeff-Com: 0.142D-02-0.649D-03 0.178D-02-0.411D-02 0.291D-01-0.120D-01 Coeff-Com: -0.341D+00 0.133D+01 Coeff: -0.881D-05 0.406D-04-0.149D-03 0.493D-03-0.988D-03-0.594D-03 Coeff: 0.142D-02-0.649D-03 0.178D-02-0.411D-02 0.291D-01-0.120D-01 Coeff: -0.341D+00 0.133D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.42D-06 DE=-7.65D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.181501360401057 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.181501360401057 IErMin=15 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-05-0.255D-04 0.624D-04-0.255D-04-0.132D-03 0.187D-03 Coeff-Com: -0.590D-03 0.987D-03-0.389D-04 0.162D-02-0.102D-01 0.440D-02 Coeff-Com: 0.910D-01-0.636D+00 0.155D+01 Coeff: 0.683D-05-0.255D-04 0.624D-04-0.255D-04-0.132D-03 0.187D-03 Coeff: -0.590D-03 0.987D-03-0.389D-04 0.162D-02-0.102D-01 0.440D-02 Coeff: 0.910D-01-0.636D+00 0.155D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=1.69D-06 DE=-9.54D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.181501360378888 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.181501360378888 IErMin=16 ErrMin= 4.54D-08 ErrMax= 4.54D-08 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-05-0.218D-04 0.463D-04-0.141D-03 0.322D-03-0.158D-03 Coeff-Com: 0.859D-04-0.452D-03 0.436D-04-0.398D-03 0.284D-02-0.247D-02 Coeff-Com: -0.328D-01 0.243D+00-0.880D+00 0.167D+01 Coeff: 0.628D-05-0.218D-04 0.463D-04-0.141D-03 0.322D-03-0.158D-03 Coeff: 0.859D-04-0.452D-03 0.436D-04-0.398D-03 0.284D-02-0.247D-02 Coeff: -0.328D-01 0.243D+00-0.880D+00 0.167D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.22D-08 MaxDP=9.06D-07 DE=-2.22D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.181501360374682 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.181501360374682 IErMin=17 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 2.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-05-0.514D-05 0.113D-04-0.103D-04-0.432D-05 0.420D-05 Coeff-Com: -0.436D-04 0.907D-04-0.103D-03-0.661D-05-0.465D-03 0.838D-03 Coeff-Com: 0.494D-02-0.391D-01 0.184D+00-0.588D+00 0.144D+01 Coeff: 0.141D-05-0.514D-05 0.113D-04-0.103D-04-0.432D-05 0.420D-05 Coeff: -0.436D-04 0.907D-04-0.103D-03-0.661D-05-0.465D-03 0.838D-03 Coeff: 0.494D-02-0.391D-01 0.184D+00-0.588D+00 0.144D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=2.65D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.181501360371726 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.81D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.181501360371726 IErMin=18 ErrMin= 6.81D-09 ErrMax= 6.81D-09 EMaxC= 1.00D-01 BMatC= 4.17D-15 BMatP= 2.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.562D-05 0.242D-04-0.379D-05-0.164D-04-0.247D-04 0.774D-05 Coeff-Com: 0.456D-04-0.518D-04-0.638D-04 0.950D-05 0.166D-02-0.381D-02 Coeff-Com: 0.317D-01-0.395D+00 0.137D+01 Coeff: -0.562D-05 0.242D-04-0.379D-05-0.164D-04-0.247D-04 0.774D-05 Coeff: 0.456D-04-0.518D-04-0.638D-04 0.950D-05 0.166D-02-0.381D-02 Coeff: 0.317D-01-0.395D+00 0.137D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=6.46D-09 MaxDP=9.35D-08 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=6.46D-09 MaxDP=9.35D-08 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.181501360372 A.U. after 19 cycles Convg = 0.6464D-08 -V/T = 1.0013 KE=-1.434602448419D+02 PE=-1.092565650559D+03 EE= 5.886045677134D+02 Leave Link 502 at Thu May 7 16:37:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:37:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:37:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.0540116684 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:37:45 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 2.044D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:37:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:37:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.862155498174 Leave Link 401 at Thu May 7 16:37:46 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:37:49 2009, MaxMem= 157286400 cpu: 2.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000483 CU -0.000759 UV -0.000632 TOTAL -230.534540 ITN= 1 MaxIt= 64 E= -230.5326665200 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5346127539 DE=-1.95D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5348821621 DE=-2.69D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5349508177 DE=-6.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5349350705 DE= 1.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5349259646 DE= 9.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5348929606 DE= 3.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5348716337 DE= 2.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5348584478 DE= 1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5348509824 DE= 7.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5348470263 DE= 3.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5348448668 DE= 2.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5348437315 DE= 1.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5348431425 DE= 5.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5348428535 DE= 2.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5348427213 DE= 1.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5348426705 DE= 5.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5348426590 DE= 1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5348426653 DE=-6.32D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5450543602 ( 2) 0.8303584 ( 5)-0.2735260 ( 8)-0.2494120 ( 24)-0.1559748 ( 79)-0.1542058 ( 51)-0.1535873 ( 35)-0.1229405 ( 61)-0.1111630 ( 90)-0.0990721 ( 3)-0.0988725 ( 28) 0.0927287 ( 38) 0.0654874 ( 16) 0.0640872 ( 107) 0.0562715 ( 63)-0.0540976 ( 59) 0.0511120 ( 46)-0.0493229 ( 36) 0.0407164 ( 42)-0.0394226 ( 7)-0.0392086 ( 47) 0.0386923 ( 112) 0.0385387 ( 150)-0.0363097 ( 43)-0.0337282 ( 37)-0.0322777 ( 125) 0.0321759 ( 53)-0.0312638 ( 126)-0.0297358 ( 4)-0.0274243 ( 105) 0.0263471 ( 134)-0.0254967 ( 58) 0.0239187 ( 174) 0.0235363 ( 29) 0.0233100 ( 14) 0.0223088 ( 170)-0.0219670 ( 128)-0.0210559 ( 120)-0.0199633 ( 52)-0.0198214 ( 62)-0.0198103 ( 132) 0.0192393 ( 64)-0.0189573 ( 153) 0.0187403 ( 55)-0.0185191 ( 129) 0.0165487 ( 48)-0.0164806 ( 172) 0.0160513 ( 23) 0.0154455 ( 165)-0.0150075 ( 76) 0.0133914 ( ( 2) EIGENVALUE -230.5348426782 ( 3) 0.7899825 ( 26)-0.2662562 ( 7) 0.2454338 ( 14)-0.2307263 ( 29)-0.2239248 ( 12) 0.2007995 ( 55) 0.1356244 ( 2) 0.0979507 ( 110)-0.0839313 ( 44)-0.0827006 ( 60) 0.0753657 ( 57)-0.0740106 ( 13) 0.0645223 ( 34)-0.0608967 ( 21) 0.0574361 ( 5)-0.0544552 ( 66)-0.0540965 ( 40)-0.0462669 ( 75) 0.0461677 ( 88)-0.0451531 ( 119) 0.0446813 ( 124) 0.0368405 ( 130)-0.0356350 ( 157)-0.0355351 ( 146) 0.0345875 ( 50) 0.0342686 ( 85) 0.0302546 ( 98)-0.0300633 ( 22)-0.0275719 ( 74)-0.0274302 ( 103) 0.0270854 ( 97) 0.0262722 ( 158) 0.0258246 ( 108) 0.0241644 ( 122)-0.0240042 ( 72)-0.0229138 ( 8) 0.0221340 ( 141) 0.0217612 ( 92)-0.0213761 ( 24)-0.0212020 ( 100)-0.0211409 ( 61)-0.0202631 ( 67)-0.0187162 ( 79)-0.0186545 ( 30)-0.0184753 ( 143) 0.0184143 ( 10) 0.0174895 ( 27)-0.0171181 ( 117) 0.0165959 ( 56) 0.0161256 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172408D+01 2 -0.114083D-01 0.192611D+01 3 -0.398353D+00 0.293542D-01 0.288571D+00 4 0.488458D-03 0.648203D-02 0.200031D+00 0.165925D+01 5 -0.353054D-01 -0.356210D-02 0.841376D-01 0.439784D+00 0.324338D+00 6 0.441245D-01 -0.974175D-03 0.302982D-01 0.932309D-02 0.224845D-03 6 6 0.776449D-01 Density Matrix for State 1 1 2 3 4 5 1 0.178802D+01 2 0.114086D-01 0.191079D+01 3 0.398354D+00 -0.293539D-01 0.101629D+01 4 -0.488373D-03 -0.648176D-02 -0.200031D+00 0.953604D+00 5 0.353049D-01 0.356251D-02 -0.841375D-01 -0.439784D+00 0.240144D+00 6 -0.441240D-01 0.974165D-03 -0.302982D-01 -0.932317D-02 -0.224888D-03 6 6 0.911498D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.175605D+01 2 0.133279D-06 0.191845D+01 3 0.557217D-06 0.146257D-06 0.652429D+00 4 0.423979D-07 0.134569D-06 -0.506550D-07 0.130643D+01 5 -0.262042D-06 0.202231D-06 0.570792D-07 -0.123398D-06 0.282241D+00 6 0.230598D-06 -0.460328D-08 -0.274587D-07 -0.396782D-07 -0.216757D-07 6 6 0.843974D-01 MCSCF converged. Leave Link 510 at Thu May 7 16:41:16 2009, MaxMem= 157286400 cpu: 196.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu May 7 16:41:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu May 7 16:41:18 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0102117 Derivative Coupling -0.0001330954 0.0004676329 -0.0004451735 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003860489 0.0013212378 -0.0010253187 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0093160234 0.0402374807 -0.0397768832 -0.0202491446 -0.0590124131 -0.0002150453 0.0237856352 0.0052920924 0.0427043287 0.0149102711 0.0115022866 0.0335816050 0.0008430007 0.0028891916 -0.0031858952 -0.0102995766 -0.0309366477 -0.0002083610 0.0028660470 0.0056704769 -0.0066794471 0.0001915149 0.0216361513 -0.0261681873 -0.0071684669 0.0013462212 0.0024063882 0.0049558868 -0.0004137107 -0.0009880106 Unscaled Gradient Difference 0.0002320748 0.0002360778 -0.0000969445 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014827949 -0.0023171934 -0.0030107819 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1105069833 -0.0052756699 -0.0346060840 -0.0443553311 0.0592334742 -0.0266357007 -0.0244319956 -0.0171577338 0.0937108844 0.0040371986 -0.0197172444 -0.0010445336 -0.0226128200 0.0180624247 -0.0142470110 -0.0017149830 -0.0172227894 -0.0193223024 -0.0178233497 -0.0115206843 0.0161925932 -0.0196251581 0.0048668104 -0.0015663269 0.0056555231 -0.0035453884 -0.0053681714 0.0086490628 -0.0056420835 -0.0040056211 Gradient of iOther State -0.0054470635 -0.0015565175 -0.0018069933 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0189731123 0.0241596972 0.0160842920 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0388220781 -0.0369307371 -0.0054649050 0.0423913173 0.0434132813 0.0209347863 0.0431461455 0.0466856201 0.0327082202 -0.0332530043 -0.0341941685 -0.0375421459 -0.0049721652 -0.0045365054 -0.0012783515 -0.0366831036 -0.0446918341 -0.0444397146 -0.0055497869 -0.0048775175 -0.0022965201 0.0094714151 0.0100856061 0.0218671557 0.0073992893 0.0007930808 0.0004272304 0.0033459223 0.0016499946 0.0008069459 Gradient of iVec State. -0.0052149887 -0.0013204398 -0.0019039378 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0204559072 0.0218425039 0.0130735101 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0716849052 -0.0422064070 -0.0400709890 -0.0019640139 0.1026467556 -0.0057009145 0.0187141499 0.0295278863 0.1264191045 -0.0292158057 -0.0539114129 -0.0385866795 -0.0275849852 0.0135259193 -0.0155253625 -0.0383980866 -0.0619146235 -0.0637620170 -0.0233731366 -0.0163982018 0.0138960731 -0.0101537431 0.0149524164 0.0203008288 0.0130548124 -0.0027523076 -0.0049409410 0.0119949851 -0.0039920888 -0.0031986752 The angle between DerCp and UGrDif has cos= 0.058 and it is: 1.513 rad or : 86.69 degrees. The length**2 of DerCp is:0.0135 and GrDif is:0.0328 But the length of DerCp is:0.1161 and GrDif is:0.1810 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1161) and UGrDif(L=0.1810) is 86.69 degs Angle of Force (L=0.2352) and UGrDif(L=0.1810) is 40.37 degs Angle of Force (L=0.2352) and DerCp (L=0.1161) is 92.62 degs Projected Gradient of iVec State. -0.0054706151 -0.0014705576 -0.0018884344 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0189072728 0.0243934522 0.0158882045 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0401826854 -0.0296124673 -0.0128210189 0.0385648935 0.0328375557 0.0208142418 0.0474071121 0.0475978483 0.0407784496 -0.0305228696 -0.0321577793 -0.0314241695 -0.0048875658 -0.0039547078 -0.0019025790 -0.0385657209 -0.0503834838 -0.0445367052 -0.0050818047 -0.0038791026 -0.0034645792 0.0094463879 0.0140442501 0.0170925038 0.0061099122 0.0010276387 0.0008494659 0.0042756829 0.0015573534 0.0006146206 Projected Ivec Gradient: RMS= 0.01377 MAX= 0.05038 Leave Link 1003 at Thu May 7 16:42:25 2009, MaxMem= 157286400 cpu: 66.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.126419105 RMS 0.021472517 Leave Link 716 at Thu May 7 16:42:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 16:42:27 2009, MaxMem= 157286400 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.941772889 ECS= 2.084385873 EG= 0.227994787 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.254153549 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.5385753833 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 Leave Link 301 at Thu May 7 16:42:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 16:42:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:42:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 16:42:39 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.258844465906904 DIIS: error= 3.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.258844465906904 IErMin= 1 ErrMin= 3.27D-03 ErrMax= 3.27D-03 EMaxC= 1.00D-01 BMatC= 6.52D-04 BMatP= 6.52D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.73D-03 MaxDP=8.95D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.256331196132010 Delta-E= -0.002513269775 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.256331196132010 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 6.52D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: -0.545D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D+00 0.154D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=6.68D-03 DE=-2.51D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.255662933493198 Delta-E= -0.000668262639 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.255662933493198 IErMin= 3 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.262D+00-0.904D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D+00-0.900D+00 0.164D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=2.13D-03 DE=-6.68D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.255607062763033 Delta-E= -0.000055870730 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.255607062763033 IErMin= 4 ErrMin= 8.23D-05 ErrMax= 8.23D-05 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 6.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D+00 0.502D+00-0.102D+01 0.166D+01 Coeff: -0.142D+00 0.502D+00-0.102D+01 0.166D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=6.14D-04 DE=-5.59D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.255601655758738 Delta-E= -0.000005407004 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.255601655758738 IErMin= 5 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-01-0.151D+00 0.338D+00-0.901D+00 0.167D+01 Coeff: 0.414D-01-0.151D+00 0.338D+00-0.901D+00 0.167D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=5.29D-04 DE=-5.41D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.255599153493733 Delta-E= -0.000002502265 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.255599153493733 IErMin= 6 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.888D-01-0.207D+00 0.720D+00-0.222D+01 0.265D+01 Coeff: -0.242D-01 0.888D-01-0.207D+00 0.720D+00-0.222D+01 0.265D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=7.78D-04 DE=-2.50D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.255596898565486 Delta-E= -0.000002254928 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.255596898565486 IErMin= 7 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 5.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.151D-01-0.236D-01-0.105D+00 0.889D+00-0.195D+01 Coeff-Com: 0.218D+01 Coeff: -0.459D-02 0.151D-01-0.236D-01-0.105D+00 0.889D+00-0.195D+01 Coeff: 0.218D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=6.46D-04 DE=-2.25D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.255595815625696 Delta-E= -0.000001082940 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.255595815625696 IErMin= 8 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 8.85D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-02-0.264D-01 0.500D-01-0.474D-01-0.186D+00 0.754D+00 Coeff-Com: -0.163D+01 0.208D+01 Coeff: 0.795D-02-0.264D-01 0.500D-01-0.474D-01-0.186D+00 0.754D+00 Coeff: -0.163D+01 0.208D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.67D-05 MaxDP=4.15D-04 DE=-1.08D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.255595439424099 Delta-E= -0.000000376202 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.255595439424099 IErMin= 9 ErrMin= 4.56D-06 ErrMax= 4.56D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 8.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-02-0.164D-01 0.353D-01-0.848D-01 0.206D+00-0.267D+00 Coeff-Com: 0.403D+00-0.114D+01 0.186D+01 Coeff: 0.447D-02-0.164D-01 0.353D-01-0.848D-01 0.206D+00-0.267D+00 Coeff: 0.403D+00-0.114D+01 0.186D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=2.42D-04 DE=-3.76D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.255595344331056 Delta-E= -0.000000095093 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.255595344331056 IErMin=10 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.447D-02-0.951D-02 0.175D-01-0.365D-01 0.518D-01 Coeff-Com: -0.103D+00 0.339D+00-0.888D+00 0.162D+01 Coeff: -0.124D-02 0.447D-02-0.951D-02 0.175D-01-0.365D-01 0.518D-01 Coeff: -0.103D+00 0.339D+00-0.888D+00 0.162D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=7.76D-05 DE=-9.51D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.255595333698267 Delta-E= -0.000000010633 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.255595333698267 IErMin=11 ErrMin= 6.83D-07 ErrMax= 6.83D-07 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.182D-02 0.384D-02-0.721D-02 0.165D-01-0.247D-01 Coeff-Com: 0.441D-01-0.108D+00 0.234D+00-0.630D+00 0.147D+01 Coeff: 0.505D-03-0.182D-02 0.384D-02-0.721D-02 0.165D-01-0.247D-01 Coeff: 0.441D-01-0.108D+00 0.234D+00-0.630D+00 0.147D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=1.64D-05 DE=-1.06D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.255595332883900 Delta-E= -0.000000000814 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.255595332883900 IErMin=12 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-03 0.776D-03-0.173D-02 0.407D-02-0.124D-01 0.197D-01 Coeff-Com: -0.299D-01 0.608D-01-0.106D+00 0.258D+00-0.819D+00 0.163D+01 Coeff: -0.206D-03 0.776D-03-0.173D-02 0.407D-02-0.124D-01 0.197D-01 Coeff: -0.299D-01 0.608D-01-0.106D+00 0.258D+00-0.819D+00 0.163D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=4.08D-06 DE=-8.14D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.255595332800397 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.255595332800397 IErMin=13 ErrMin= 7.84D-08 ErrMax= 7.84D-08 EMaxC= 1.00D-01 BMatC= 7.51D-13 BMatP= 6.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-04-0.279D-03 0.619D-03-0.135D-02 0.432D-02-0.744D-02 Coeff-Com: 0.119D-01-0.231D-01 0.391D-01-0.102D+00 0.340D+00-0.927D+00 Coeff-Com: 0.167D+01 Coeff: 0.736D-04-0.279D-03 0.619D-03-0.135D-02 0.432D-02-0.744D-02 Coeff: 0.119D-01-0.231D-01 0.391D-01-0.102D+00 0.340D+00-0.927D+00 Coeff: 0.167D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=1.58D-06 DE=-8.35D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.255595332790151 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.255595332790151 IErMin=14 ErrMin= 2.72D-08 ErrMax= 2.72D-08 EMaxC= 1.00D-01 BMatC= 7.00D-14 BMatP= 7.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.651D-04-0.150D-03 0.338D-03-0.141D-02 0.270D-02 Coeff-Com: -0.441D-02 0.826D-02-0.131D-01 0.354D-01-0.123D+00 0.391D+00 Coeff-Com: -0.966D+00 0.167D+01 Coeff: -0.166D-04 0.651D-04-0.150D-03 0.338D-03-0.141D-02 0.270D-02 Coeff: -0.441D-02 0.826D-02-0.131D-01 0.354D-01-0.123D+00 0.391D+00 Coeff: -0.966D+00 0.167D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=3.57D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.255595332789312 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.85D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.255595332789312 IErMin=15 ErrMin= 7.85D-09 ErrMax= 7.85D-09 EMaxC= 1.00D-01 BMatC= 5.43D-15 BMatP= 7.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-05-0.731D-05 0.186D-04-0.333D-04 0.211D-03-0.474D-03 Coeff-Com: 0.837D-03-0.154D-02 0.208D-02-0.670D-02 0.248D-01-0.941D-01 Coeff-Com: 0.277D+00-0.731D+00 0.153D+01 Coeff: 0.166D-05-0.731D-05 0.186D-04-0.333D-04 0.211D-03-0.474D-03 Coeff: 0.837D-03-0.154D-02 0.208D-02-0.670D-02 0.248D-01-0.941D-01 Coeff: 0.277D+00-0.731D+00 0.153D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.21D-07 DE=-8.38D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.255595332789127 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.40D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.255595332789127 IErMin=16 ErrMin= 2.40D-09 ErrMax= 2.40D-09 EMaxC= 1.00D-01 BMatC= 4.55D-16 BMatP= 5.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.21D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.100D-06-0.254D-06-0.103D-04 0.213D-04-0.111D-04-0.189D-04 Coeff-Com: 0.554D-04 0.127D-03 0.346D-03-0.235D-02 0.168D-01-0.628D-01 Coeff-Com: 0.235D+00-0.764D+00 0.158D+01 Coeff: 0.100D-06-0.254D-06-0.103D-04 0.213D-04-0.111D-04-0.189D-04 Coeff: 0.554D-04 0.127D-03 0.346D-03-0.235D-02 0.168D-01-0.628D-01 Coeff: 0.235D+00-0.764D+00 0.158D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=2.60D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=4.76D-09 MaxDP=2.60D-08 DE=-1.85D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.255595332789 A.U. after 17 cycles Convg = 0.4760D-08 -V/T = 1.0052 KE=-4.935166086464D+01 PE=-1.670325131976D+02 EE= 9.810119401172D+01 Leave Link 502 at Thu May 7 16:42:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:42:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.255595332789 ONIOM: gridpoint 2 method: high system: model energy: -230.534842678182 ONIOM: gridpoint 3 method: low system: real energy: 0.181501360372 ONIOM: extrapolated energy = -230.608936650599 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1164) and UGrDif(L=0.1814) is 86.70 degs Angle of Force (L=0.2343) and UGrDif(L=0.1814) is 38.97 degs Angle of Force (L=0.2343) and DerCp (L=0.1164) is 92.55 degs Conical Intersection: SCoef= 0.11260051 EDif= -0.01021168 (' Scaled Projected Gradient of iVec State. ') -0.0039433377 -0.0010483683 -0.0013732621 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0137931124 0.0174907136 0.0112879037 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0240070176 -0.0235444406 -0.0118449351 0.0342337256 0.0387998327 0.0181885946 0.0449490056 0.0458952513 0.0499292013 -0.0301557241 -0.0341255936 -0.0315967337 -0.0071187775 -0.0021798661 -0.0033006330 -0.0387134656 -0.0520174295 -0.0464413167 -0.0068450001 -0.0050267102 -0.0018542637 0.0060069678 0.0140793710 0.0164684871 0.0066823600 0.0006752989 0.0003152159 0.0051181512 0.0010019408 0.0002217417 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 16:42:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003943338 0.001048368 0.001373262 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.013793112 -0.017490714 -0.011287904 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.024007018 0.023544441 0.011844935 32 6 -0.034233726 -0.038799833 -0.018188595 33 6 -0.044949006 -0.045895251 -0.049929201 34 6 0.030155724 0.034125594 0.031596734 35 1 0.007118778 0.002179866 0.003300633 36 6 0.038713466 0.052017430 0.046441317 37 1 0.006845000 0.005026710 0.001854264 38 6 -0.006006968 -0.014079371 -0.016468487 39 1 -0.006682360 -0.000675299 -0.000315216 40 1 -0.005118151 -0.001001941 -0.000221742 ------------------------------------------------------------------- Cartesian Forces: Max 0.052017430 RMS 0.013445725 Leave Link 716 at Thu May 7 16:42:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065606386 RMS 0.005661556 Search for a local minimum. Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.00513 0.00530 0.00538 0.00568 0.00716 Eigenvalues --- 0.00873 0.01049 0.01160 0.01317 0.01538 Eigenvalues --- 0.01770 0.01943 0.02124 0.02243 0.02531 Eigenvalues --- 0.02908 0.03045 0.03398 0.03623 0.03647 Eigenvalues --- 0.03766 0.03838 0.04242 0.04435 0.04778 Eigenvalues --- 0.04869 0.04903 0.04965 0.04986 0.04988 Eigenvalues --- 0.05028 0.05323 0.05473 0.05989 0.06466 Eigenvalues --- 0.07053 0.07170 0.07722 0.07957 0.08046 Eigenvalues --- 0.08141 0.08239 0.08325 0.08410 0.08523 Eigenvalues --- 0.08610 0.08848 0.09262 0.09797 0.11528 Eigenvalues --- 0.11965 0.12035 0.12138 0.12159 0.12292 Eigenvalues --- 0.12378 0.12604 0.13775 0.14039 0.15339 Eigenvalues --- 0.15847 0.15977 0.16083 0.17140 0.18909 Eigenvalues --- 0.20271 0.21727 0.21848 0.21888 0.21919 Eigenvalues --- 0.22977 0.23959 0.27317 0.28238 0.29823 Eigenvalues --- 0.30071 0.30255 0.30429 0.30547 0.30642 Eigenvalues --- 0.30661 0.30765 0.31090 0.31091 0.31094 Eigenvalues --- 0.31095 0.31163 0.31164 0.31311 0.31313 Eigenvalues --- 0.31323 0.31324 0.31343 0.31345 0.31374 Eigenvalues --- 0.31375 0.31383 0.31385 0.31400 0.31401 Eigenvalues --- 0.31416 0.31417 0.32800 0.34852 0.36313 Eigenvalues --- 0.36484 0.36488 0.36514 0.37329 0.42197 Eigenvalues --- 0.43365 0.45860 0.54824 1.694981000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 66.00 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.03643829 RMS(Int)= 0.00054712 Iteration 2 RMS(Cart)= 0.00098607 RMS(Int)= 0.00014398 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00014398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R3 2.85165 0.00053 0.00000 -0.00414 -0.00417 2.84748 R4 2.82817 -0.00159 0.00000 -0.00007 -0.00010 2.82807 R5 2.12066 0.00000 0.00000 0.00001 0.00001 2.12067 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.83760 -0.00063 0.00000 -0.00694 -0.00684 2.83076 R8 2.12094 0.00000 0.00000 -0.00001 -0.00001 2.12093 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.82051 -0.00149 0.00000 -0.01017 -0.01017 2.81034 R11 2.12537 0.00000 0.00000 0.00001 0.00001 2.12537 R12 2.11993 0.00000 0.00000 0.00001 0.00001 2.11994 R13 2.84989 -0.00067 0.00000 -0.00380 -0.00371 2.84618 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R15 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11990 R16 2.83451 -0.00164 0.00000 -0.00849 -0.00848 2.82603 R17 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 R18 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 R19 2.84674 -0.00091 0.00000 -0.00464 -0.00459 2.84215 R20 2.12531 0.00000 0.00000 0.00000 0.00000 2.12531 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.82570 -0.00145 0.00000 -0.00871 -0.00874 2.81696 R23 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 R24 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 R25 2.84616 -0.00085 0.00000 -0.00553 -0.00549 2.84067 R26 2.12068 0.00000 0.00000 0.00002 0.00002 2.12070 R27 2.12117 0.00000 0.00000 0.00000 0.00000 2.12116 R28 2.88037 0.00028 0.00000 0.00174 0.00166 2.88203 R29 2.12547 0.00000 0.00000 0.00001 0.00001 2.12548 R30 2.12388 0.00000 0.00000 -0.00002 -0.00002 2.12386 R31 2.94890 -0.02321 0.00000 -0.01794 -0.01798 2.93092 R32 2.70742 0.00880 0.00000 -0.00965 -0.00958 2.69784 R33 2.72964 0.00754 0.00000 -0.01359 -0.01350 2.71614 R34 2.94144 -0.04286 0.00000 -0.08215 -0.08222 2.85922 R35 2.03456 0.00068 0.00000 0.00197 0.00197 2.03653 R36 3.07639 -0.06561 0.00000 -0.09438 -0.09432 2.98207 R37 2.03119 0.00110 0.00000 0.00242 0.00242 2.03362 R38 2.60030 0.01085 0.00000 -0.01342 -0.01363 2.58667 R39 2.02675 0.00056 0.00000 0.00195 0.00195 2.02871 R40 2.60726 0.00957 0.00000 -0.01495 -0.01499 2.59227 R41 2.02353 0.00073 0.00000 0.00176 0.00176 2.02529 A1 1.88450 0.00052 0.00000 0.00161 0.00158 1.88608 A2 1.86052 -0.00136 0.00000 -0.00615 -0.00617 1.85434 A3 1.91716 -0.00084 0.00000 0.00000 0.00008 1.91724 A4 1.90309 -0.00103 0.00000 -0.00252 -0.00241 1.90068 A5 1.89131 -0.00165 0.00000 -0.00831 -0.00831 1.88300 A6 2.00399 0.00422 0.00000 0.01492 0.01479 2.01878 A7 1.89840 -0.00013 0.00000 -0.00068 -0.00071 1.89769 A8 1.91417 -0.00017 0.00000 0.00424 0.00425 1.91843 A9 1.92238 0.00049 0.00000 -0.00807 -0.00804 1.91434 A10 1.88144 0.00008 0.00000 0.00137 0.00137 1.88281 A11 1.94036 0.00024 0.00000 0.00564 0.00567 1.94603 A12 1.90655 -0.00053 0.00000 -0.00222 -0.00227 1.90428 A13 1.90958 -0.00003 0.00000 0.00058 0.00060 1.91018 A14 1.90311 0.00039 0.00000 -0.00052 -0.00059 1.90252 A15 1.96814 -0.00061 0.00000 -0.00098 -0.00091 1.96723 A16 1.87335 -0.00009 0.00000 0.00103 0.00104 1.87439 A17 1.89516 0.00022 0.00000 -0.00205 -0.00211 1.89305 A18 1.91214 0.00014 0.00000 0.00205 0.00207 1.91421 A19 1.91444 -0.00038 0.00000 0.00186 0.00179 1.91623 A20 1.89253 0.00013 0.00000 -0.00331 -0.00333 1.88920 A21 1.97619 0.00043 0.00000 0.00422 0.00433 1.98052 A22 1.85912 0.00006 0.00000 -0.00145 -0.00143 1.85769 A23 1.93060 -0.00033 0.00000 0.00247 0.00246 1.93306 A24 1.88664 0.00008 0.00000 -0.00438 -0.00445 1.88219 A25 1.90814 0.00143 0.00000 0.00294 0.00288 1.91102 A26 1.93855 0.00087 0.00000 0.00257 0.00269 1.94123 A27 1.93291 -0.00381 0.00000 -0.00919 -0.00929 1.92362 A28 1.85029 -0.00061 0.00000 -0.00175 -0.00178 1.84851 A29 1.90153 0.00137 0.00000 0.00134 0.00139 1.90292 A30 1.93021 0.00097 0.00000 0.00448 0.00450 1.93471 A31 1.92022 0.00149 0.00000 0.00591 0.00598 1.92619 A32 1.91781 0.00058 0.00000 -0.00001 -0.00017 1.91764 A33 1.92225 -0.00339 0.00000 -0.00916 -0.00902 1.91322 A34 1.84913 -0.00055 0.00000 -0.00197 -0.00195 1.84718 A35 1.92266 0.00133 0.00000 0.00582 0.00571 1.92837 A36 1.93061 0.00070 0.00000 -0.00014 -0.00012 1.93049 A37 1.92319 -0.00014 0.00000 0.00165 0.00174 1.92493 A38 1.90604 0.00036 0.00000 0.00024 0.00023 1.90627 A39 1.94707 -0.00037 0.00000 -0.00408 -0.00421 1.94286 A40 1.86772 -0.00006 0.00000 0.00029 0.00027 1.86799 A41 1.90564 -0.00034 0.00000 -0.00029 -0.00034 1.90530 A42 1.91247 0.00057 0.00000 0.00239 0.00252 1.91499 A43 1.90961 0.00033 0.00000 0.00074 0.00081 1.91043 A44 1.90432 0.00001 0.00000 -0.00023 -0.00042 1.90390 A45 1.95825 -0.00057 0.00000 -0.00143 -0.00123 1.95702 A46 1.87112 -0.00009 0.00000 0.00052 0.00055 1.87167 A47 1.90994 0.00042 0.00000 -0.00020 -0.00031 1.90963 A48 1.90855 -0.00009 0.00000 0.00069 0.00068 1.90923 A49 1.91812 0.00048 0.00000 0.00130 0.00146 1.91958 A50 1.89116 -0.00031 0.00000 -0.00523 -0.00527 1.88589 A51 2.01652 -0.00028 0.00000 0.00892 0.00870 2.02523 A52 1.86878 -0.00004 0.00000 -0.00145 -0.00149 1.86729 A53 1.88891 -0.00009 0.00000 -0.00284 -0.00292 1.88599 A54 1.87462 0.00026 0.00000 -0.00144 -0.00124 1.87338 A55 1.83594 -0.00101 0.00000 -0.01558 -0.01527 1.82067 A56 1.91272 -0.00101 0.00000 0.00178 0.00176 1.91448 A57 1.76516 0.00314 0.00000 0.02736 0.02685 1.79200 A58 1.88100 0.00044 0.00000 0.00052 0.00040 1.88140 A59 2.13944 -0.00123 0.00000 -0.01168 -0.01160 2.12784 A60 1.91678 -0.00033 0.00000 -0.00055 -0.00047 1.91631 A61 2.11631 -0.00338 0.00000 0.02464 0.02370 2.14001 A62 2.07348 0.00106 0.00000 0.02806 0.02756 2.10104 A63 1.57235 0.00137 0.00000 0.00116 0.00083 1.57317 A64 2.12368 -0.00210 0.00000 0.00148 0.00151 2.12519 A65 2.14999 -0.00528 0.00000 -0.02156 -0.02168 2.12830 A66 1.99133 0.00762 0.00000 0.01502 0.01482 2.00614 A67 2.08977 0.00189 0.00000 -0.00093 -0.00105 2.08872 A68 2.16817 -0.00748 0.00000 -0.02442 -0.02455 2.14362 A69 1.98089 0.00638 0.00000 0.01399 0.01356 1.99445 A70 2.03618 -0.00170 0.00000 0.00032 0.00022 2.03639 A71 2.04580 0.00445 0.00000 0.01063 0.01056 2.05636 A72 2.19127 -0.00255 0.00000 -0.00786 -0.00792 2.18335 A73 2.00271 0.00514 0.00000 0.00475 0.00474 2.00745 A74 2.05917 0.00039 0.00000 0.00323 0.00321 2.06238 A75 2.21661 -0.00544 0.00000 -0.00746 -0.00744 2.20917 A76 2.12514 0.00228 0.00000 0.00243 0.00239 2.12753 A77 2.11270 0.00333 0.00000 0.00295 0.00302 2.11572 A78 2.04522 -0.00562 0.00000 -0.00565 -0.00582 2.03941 D1 3.02287 -0.00032 0.00000 0.01935 0.01938 3.04225 D2 0.96915 -0.00024 0.00000 0.01567 0.01571 0.98486 D3 -1.12971 0.00020 0.00000 0.02080 0.02087 -1.10883 D4 0.99256 0.00031 0.00000 0.02200 0.02200 1.01456 D5 -1.06115 0.00038 0.00000 0.01832 0.01833 -1.04283 D6 3.12317 0.00083 0.00000 0.02345 0.02349 -3.13652 D7 -1.13307 0.00031 0.00000 0.02439 0.02441 -1.10866 D8 3.09639 0.00039 0.00000 0.02071 0.02074 3.11713 D9 0.99753 0.00083 0.00000 0.02584 0.02590 1.02344 D10 0.26976 -0.00010 0.00000 0.00753 0.00750 0.27727 D11 -2.85494 0.00138 0.00000 0.02639 0.02649 -2.82845 D12 2.32473 -0.00090 0.00000 0.00463 0.00463 2.32937 D13 -0.79997 0.00057 0.00000 0.02349 0.02362 -0.77635 D14 -1.82642 -0.00060 0.00000 0.00528 0.00527 -1.82116 D15 1.33206 0.00087 0.00000 0.02414 0.02425 1.35631 D16 0.53575 -0.00029 0.00000 0.01468 0.01473 0.55049 D17 2.57983 -0.00020 0.00000 0.01595 0.01599 2.59582 D18 -1.57528 -0.00015 0.00000 0.01753 0.01760 -1.55768 D19 2.64134 0.00003 0.00000 0.01214 0.01216 2.65350 D20 -1.59778 0.00012 0.00000 0.01341 0.01342 -1.58436 D21 0.53030 0.00017 0.00000 0.01499 0.01502 0.54533 D22 -1.56770 -0.00006 0.00000 0.01587 0.01588 -1.55182 D23 0.47638 0.00004 0.00000 0.01713 0.01714 0.49351 D24 2.60446 0.00009 0.00000 0.01872 0.01874 2.62320 D25 0.93899 -0.00021 0.00000 0.00688 0.00691 0.94590 D26 -1.08475 -0.00015 0.00000 0.00945 0.00950 -1.07525 D27 3.10480 -0.00061 0.00000 0.01457 0.01466 3.11946 D28 -1.18024 0.00007 0.00000 0.00822 0.00821 -1.17203 D29 3.07921 0.00013 0.00000 0.01079 0.01080 3.09001 D30 0.98557 -0.00033 0.00000 0.01591 0.01596 1.00153 D31 3.06196 -0.00002 0.00000 0.00701 0.00701 3.06897 D32 1.03823 0.00004 0.00000 0.00958 0.00960 1.04783 D33 -1.05541 -0.00042 0.00000 0.01470 0.01476 -1.04065 D34 1.33653 0.00065 0.00000 -0.03283 -0.03281 1.30371 D35 -0.69927 0.00002 0.00000 -0.03398 -0.03398 -0.73325 D36 -2.85126 0.00087 0.00000 -0.03502 -0.03505 -2.88630 D37 -2.78970 0.00022 0.00000 -0.02538 -0.02533 -2.81503 D38 1.45769 -0.00041 0.00000 -0.02653 -0.02650 1.43119 D39 -0.69430 0.00044 0.00000 -0.02758 -0.02757 -0.72187 D40 -0.76047 0.00016 0.00000 -0.02831 -0.02829 -0.78876 D41 -2.79627 -0.00047 0.00000 -0.02946 -0.02945 -2.82573 D42 1.33493 0.00038 0.00000 -0.03051 -0.03052 1.30441 D43 -2.79745 -0.00069 0.00000 -0.02732 -0.02720 -2.82465 D44 -0.76800 -0.00014 0.00000 -0.02627 -0.02618 -0.79418 D45 1.36306 -0.00111 0.00000 -0.03247 -0.03232 1.33073 D46 -0.69810 -0.00042 0.00000 -0.02852 -0.02850 -0.72659 D47 1.33135 0.00013 0.00000 -0.02747 -0.02748 1.30388 D48 -2.82078 -0.00084 0.00000 -0.03367 -0.03361 -2.85439 D49 1.32895 0.00019 0.00000 -0.02731 -0.02727 1.30169 D50 -2.92478 0.00074 0.00000 -0.02626 -0.02624 -2.95102 D51 -0.79373 -0.00023 0.00000 -0.03246 -0.03238 -0.82611 D52 -0.57537 0.00062 0.00000 0.00553 0.00560 -0.56977 D53 1.47143 0.00068 0.00000 0.00699 0.00708 1.47851 D54 -2.69510 0.00139 0.00000 0.00751 0.00767 -2.68743 D55 -2.69660 0.00011 0.00000 0.00033 0.00033 -2.69627 D56 -0.64980 0.00017 0.00000 0.00179 0.00181 -0.64799 D57 1.46685 0.00088 0.00000 0.00231 0.00241 1.46926 D58 1.54809 -0.00045 0.00000 -0.00070 -0.00067 1.54742 D59 -2.68829 -0.00039 0.00000 0.00076 0.00081 -2.68748 D60 -0.57164 0.00032 0.00000 0.00128 0.00140 -0.57024 D61 -1.11464 -0.00052 0.00000 0.00450 0.00457 -1.11007 D62 0.92746 -0.00044 0.00000 0.00541 0.00545 0.93291 D63 3.04529 -0.00091 0.00000 0.00518 0.00521 3.05050 D64 3.03866 0.00013 0.00000 0.00531 0.00538 3.04404 D65 -1.20242 0.00022 0.00000 0.00622 0.00626 -1.19616 D66 0.91541 -0.00026 0.00000 0.00599 0.00602 0.92143 D67 0.99827 0.00007 0.00000 0.00376 0.00381 1.00208 D68 3.04038 0.00016 0.00000 0.00467 0.00468 3.04506 D69 -1.12499 -0.00032 0.00000 0.00444 0.00445 -1.12054 D70 0.50306 0.00039 0.00000 0.00337 0.00352 0.50658 D71 2.53959 0.00043 0.00000 -0.00064 -0.00046 2.53913 D72 -1.64009 0.00034 0.00000 -0.00048 -0.00024 -1.64033 D73 -1.62001 0.00006 0.00000 0.00351 0.00352 -1.61649 D74 0.41652 0.00009 0.00000 -0.00050 -0.00046 0.41606 D75 2.52002 0.00000 0.00000 -0.00033 -0.00024 2.51978 D76 2.61845 -0.00003 0.00000 0.00261 0.00265 2.62110 D77 -1.62820 0.00001 0.00000 -0.00140 -0.00133 -1.62953 D78 0.47530 -0.00008 0.00000 -0.00124 -0.00111 0.47419 D79 3.09396 0.00064 0.00000 0.01282 0.01284 3.10680 D80 -1.17129 0.00015 0.00000 0.00608 0.00616 -1.16513 D81 0.85169 0.00092 0.00000 0.01960 0.01984 0.87153 D82 0.93541 0.00028 0.00000 0.00699 0.00699 0.94239 D83 2.95334 -0.00020 0.00000 0.00025 0.00032 2.95366 D84 -1.30687 0.00057 0.00000 0.01378 0.01399 -1.29288 D85 -1.07676 0.00024 0.00000 0.01085 0.01081 -1.06595 D86 0.94117 -0.00025 0.00000 0.00411 0.00414 0.94531 D87 2.96415 0.00053 0.00000 0.01763 0.01782 2.98196 D88 1.58787 0.00019 0.00000 -0.06894 -0.06931 1.51856 D89 -2.78210 0.00031 0.00000 -0.02399 -0.02368 -2.80578 D90 -0.44159 -0.00039 0.00000 -0.06457 -0.06476 -0.50636 D91 1.47162 -0.00026 0.00000 -0.01963 -0.01913 1.45249 D92 -2.67534 0.00047 0.00000 -0.05359 -0.05394 -2.72928 D93 -0.76213 0.00060 0.00000 -0.00865 -0.00831 -0.77043 D94 -2.97700 0.00069 0.00000 0.04113 0.04149 -2.93551 D95 0.38051 -0.00163 0.00000 0.06891 0.06880 0.44931 D96 1.13553 -0.00022 0.00000 -0.00485 -0.00458 1.13095 D97 -1.79014 -0.00254 0.00000 0.02293 0.02273 -1.76741 D98 2.96390 -0.00009 0.00000 -0.04475 -0.04486 2.91904 D99 -0.51420 0.00407 0.00000 -0.08376 -0.08331 -0.59751 D100 -1.11377 -0.00283 0.00000 -0.00269 -0.00298 -1.11674 D101 1.69132 0.00134 0.00000 -0.04170 -0.04143 1.64990 D102 -0.68254 0.00104 0.00000 0.02044 0.02032 -0.66222 D103 2.31657 0.00226 0.00000 0.04177 0.04178 2.35835 D104 2.26135 0.00178 0.00000 -0.00911 -0.00932 2.25203 D105 -1.02273 0.00301 0.00000 0.01222 0.01214 -1.01059 D106 0.67944 -0.00036 0.00000 -0.00427 -0.00412 0.67532 D107 -2.36550 -0.00100 0.00000 -0.00908 -0.00905 -2.37455 D108 -2.15988 -0.00162 0.00000 0.03759 0.03800 -2.12189 D109 1.07837 -0.00226 0.00000 0.03277 0.03306 1.11143 D110 3.12658 0.00037 0.00000 -0.00671 -0.00686 3.11972 D111 -0.03128 -0.00097 0.00000 -0.02479 -0.02498 -0.05626 D112 0.14084 -0.00162 0.00000 -0.03181 -0.03183 0.10901 D113 -3.01702 -0.00296 0.00000 -0.04989 -0.04995 -3.06697 D114 -3.13465 0.00025 0.00000 0.00033 0.00038 -3.13428 D115 0.02308 0.00158 0.00000 0.01828 0.01837 0.04145 D116 -0.09998 0.00142 0.00000 0.00645 0.00657 -0.09340 D117 3.05776 0.00276 0.00000 0.02440 0.02457 3.08233 Item Value Threshold Converged? Maximum Force 0.065606 0.000450 NO RMS Force 0.005662 0.000300 NO Maximum Displacement 0.184991 0.001800 NO RMS Displacement 0.036638 0.001200 NO Predicted change in Energy=-8.268247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 16:42:42 2009, MaxMem= 157286400 cpu: 0.3 (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 2.526293 4.519599 1.300403 2 1 0 2.176033 3.671582 1.949692 3 1 0 1.623890 4.981895 0.813654 4 6 0 3.394193 3.903298 0.233897 5 1 0 3.682935 4.700701 -0.501039 6 1 0 2.817502 3.116002 -0.320729 7 6 0 4.599254 3.275500 0.864466 8 1 0 4.331990 2.898151 1.887130 9 1 0 4.912660 2.389934 0.251614 10 6 0 5.738351 4.222684 0.994750 11 1 0 5.405018 5.145992 1.543693 12 1 0 6.037668 4.555610 -0.033870 13 6 0 6.949463 3.617454 1.654556 14 1 0 7.464165 2.929915 0.933392 15 1 0 6.658792 2.981435 2.531732 16 6 0 7.903299 4.692074 2.069070 17 1 0 8.922414 4.260611 2.250374 18 1 0 8.028349 5.433135 1.236063 19 6 0 7.390931 5.371221 3.309336 20 1 0 6.266386 5.387493 3.308803 21 1 0 7.710549 4.784545 4.210456 22 6 0 7.900536 6.768311 3.411993 23 1 0 9.017207 6.752044 3.515787 24 1 0 7.662749 7.316426 2.461871 25 6 0 7.301142 7.505528 4.576853 26 1 0 7.040880 6.782991 5.395141 27 1 0 8.081619 8.199542 4.988126 28 6 0 6.062864 8.342645 4.273785 29 1 0 5.763651 8.767851 5.271154 30 1 0 6.340785 9.201141 3.603789 31 6 0 5.158652 7.345938 3.502746 32 6 0 4.261026 6.452839 4.162127 33 6 0 4.081861 7.827137 2.681255 34 6 0 3.585235 5.316095 3.427011 35 1 0 3.854642 6.669245 5.136512 36 6 0 3.367417 6.843820 1.674838 37 1 0 3.507007 8.702983 2.927268 38 6 0 3.181546 5.568094 2.143591 39 1 0 3.562867 4.354360 3.903524 40 1 0 3.157246 7.197533 0.685226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124006 0.000000 3 H 1.124711 1.819990 0.000000 4 C 1.506822 2.116969 2.152548 0.000000 5 H 2.148444 3.055474 2.459096 1.122210 0.000000 6 H 2.164014 2.423832 2.488592 1.122504 1.814595 7 C 2.456622 2.684510 3.430329 1.497972 2.176107 8 H 2.496775 2.291345 3.581641 2.150107 3.061668 9 H 3.366033 3.466298 4.224945 2.143904 2.723666 10 C 3.240201 3.729040 4.187838 2.485153 2.586623 11 H 2.956115 3.572822 3.854453 2.702456 2.710126 12 H 3.756506 4.430378 4.514582 2.735904 2.405008 13 C 4.528104 4.782852 5.561524 3.839261 4.060815 14 H 5.200420 5.435741 6.191427 4.242810 4.414858 15 H 4.578173 4.572768 5.683650 4.097253 4.583590 16 C 5.434408 5.818697 6.410230 4.931741 4.941357 17 H 6.471466 6.778718 7.473477 5.895343 5.934314 18 H 5.577751 6.153205 6.434216 4.981981 4.736729 19 C 5.331583 5.650891 6.295933 5.252337 5.358898 20 H 4.333037 4.639237 5.286119 4.461768 4.654116 21 H 5.951060 6.081168 6.973136 5.934690 6.198942 22 C 6.196612 6.670681 7.024167 6.214155 6.113508 23 H 7.212745 7.664435 8.068214 7.106648 6.985510 24 H 5.962754 6.606911 6.680903 5.902024 5.608901 25 C 6.515373 6.918661 7.263717 6.863060 6.836920 26 H 6.501639 6.724487 7.319682 6.944739 7.097652 27 H 7.615965 8.038062 8.335570 7.939293 7.856286 28 C 5.997001 6.505974 6.555275 6.568889 6.459625 29 H 6.655448 7.062228 7.165220 7.392710 7.361338 30 H 6.463186 7.117388 6.916356 6.935829 6.645881 31 C 4.446102 4.980852 5.031347 5.064628 5.020489 32 C 3.864735 4.120371 4.508928 4.762620 5.014907 33 C 3.907217 4.629902 4.198208 4.675357 4.478921 34 C 2.505639 2.621592 3.284539 3.496923 3.977163 35 H 4.593607 4.686100 5.148835 5.647842 5.973829 36 C 2.499939 3.399710 2.692264 3.274706 3.070334 37 H 4.594474 5.295483 4.675466 5.504902 5.272807 38 C 1.496551 2.155321 2.130411 2.542380 2.828043 39 H 2.806782 2.491376 3.701449 3.701090 4.419789 40 H 2.819198 3.872206 2.697540 3.333441 2.813849 6 7 8 9 10 6 H 0.000000 7 C 2.145872 0.000000 8 H 2.686219 1.122347 0.000000 9 H 2.290074 1.121623 1.808418 0.000000 10 C 3.389187 1.487170 2.128046 2.143127 0.000000 11 H 3.780498 2.146939 2.514383 3.083463 1.124699 12 H 3.538958 2.124789 3.057245 2.457091 1.121824 13 C 4.607202 2.502930 2.724454 2.761090 1.506134 14 H 4.816526 2.886502 3.274316 2.695659 2.157185 15 H 4.786455 2.666073 2.415876 2.932198 2.179501 16 C 5.836135 3.791368 4.000688 4.188904 2.462009 17 H 6.722398 4.645524 4.802107 4.855162 3.422905 18 H 5.911483 4.068436 4.529139 4.465169 2.601444 19 C 6.259364 4.261796 4.182806 4.937567 3.067159 20 H 5.497997 3.635193 3.458304 4.490472 2.643944 21 H 6.874414 4.811759 4.513422 5.406919 3.813924 22 C 7.287647 5.439493 5.480681 6.171352 4.122902 23 H 8.147146 6.215639 6.281422 6.821300 4.848111 24 H 6.990196 5.316558 5.562862 6.059583 3.927721 25 C 7.959729 6.243009 6.105604 7.112092 5.104003 26 H 7.997180 6.228246 5.893743 7.091131 5.255016 27 H 9.040865 7.306000 7.195876 8.138083 6.103552 28 C 7.678524 6.280253 6.191491 7.275686 5.275553 29 H 8.478935 7.137271 6.924929 8.160747 6.240738 30 H 8.052594 6.756482 6.834461 7.724581 5.652879 31 C 6.163789 4.882818 4.803789 5.932314 4.047321 32 C 5.771849 4.591781 4.220954 5.676613 4.145885 33 C 5.727591 4.928064 4.998810 6.013032 4.310492 34 C 4.413092 3.429125 2.962319 4.517480 3.427441 35 H 6.594139 5.506572 5.000750 6.579828 5.166064 36 C 4.263955 3.860963 4.067404 4.924474 3.599195 37 H 6.499173 5.908107 5.954708 6.999255 5.365314 38 C 3.495448 2.983630 2.918543 4.083753 3.109215 39 H 4.464684 3.387316 2.603447 4.360889 3.634699 40 H 4.217377 4.182567 4.616198 5.136391 3.950650 11 12 13 14 15 11 H 0.000000 12 H 1.799307 0.000000 13 C 2.175783 2.135952 0.000000 14 H 3.086025 2.369256 1.121474 0.000000 15 H 2.689513 3.073457 1.121805 1.790522 0.000000 16 C 2.592966 2.814527 1.495471 2.141917 2.165442 17 H 3.695318 3.691416 2.158977 2.373116 2.615231 18 H 2.656869 2.519045 2.153098 2.583800 3.092778 19 C 2.666848 3.697779 2.451304 3.407411 2.617590 20 H 1.978861 3.452218 2.517174 3.621732 2.558699 21 H 3.543690 4.567849 2.911009 3.773527 2.678715 22 C 3.514267 4.498921 3.731089 4.589898 4.081325 23 H 4.417745 5.128551 4.191110 4.867173 4.554995 24 H 3.263615 4.060999 3.852652 4.649426 4.450276 25 C 4.285179 5.617576 4.876538 5.851293 5.006252 26 H 4.493268 5.953303 4.901118 5.910378 4.774613 27 H 5.324705 6.532719 5.778408 6.677656 5.940282 28 C 4.254968 5.735692 5.474838 6.513027 5.668550 29 H 5.209649 6.779479 6.404102 7.469232 6.464389 30 H 4.643693 5.908079 5.945381 6.908059 6.319429 31 C 2.956069 4.589799 4.530387 5.605196 4.716161 32 C 3.142095 4.935821 4.642738 5.752897 4.523065 33 C 3.198957 4.679741 5.196026 6.203046 5.490334 34 C 2.624391 4.309346 4.164734 5.192118 3.962186 35 H 4.199085 5.997158 5.569144 6.684120 5.314893 36 C 2.655492 3.909710 4.820882 5.714170 5.146401 37 H 4.262500 5.689752 6.271595 7.277564 6.544181 38 C 2.341340 3.731474 4.270990 5.173528 4.351173 39 H 3.096611 4.654913 4.131576 5.105962 3.653969 40 H 3.162003 3.974128 5.304478 6.068254 5.783243 16 17 18 19 20 16 C 0.000000 17 H 1.121439 0.000000 18 H 1.121923 1.789691 0.000000 19 C 1.504002 2.168016 2.169930 0.000000 20 H 2.167955 3.073210 2.720818 1.124663 0.000000 21 H 2.152030 2.363270 3.060830 1.121767 1.806136 22 C 2.472692 2.946549 2.556111 1.490669 2.141904 23 H 2.752682 2.795979 2.813272 2.143377 3.077638 24 H 2.664466 3.312022 2.276632 2.139136 2.527431 25 C 3.816686 4.309352 3.998065 2.483934 2.676704 26 H 4.022244 4.448835 4.482759 2.542874 2.626796 27 H 4.566729 4.870052 4.661955 3.360771 3.744705 28 C 4.644851 5.379054 4.642859 3.394597 3.115371 29 H 5.607441 6.278384 5.703608 4.246630 3.940861 30 H 5.012833 5.736321 4.759398 3.982184 3.825763 31 C 4.078174 5.025294 4.126963 2.986634 2.258361 32 C 4.554924 5.494470 4.877947 3.419570 2.425818 33 C 4.980641 6.027995 4.836796 4.168448 3.334341 34 C 4.569363 5.566327 4.955321 3.807914 2.684705 35 H 5.450691 6.309804 5.844767 4.186738 3.286323 36 C 5.035837 6.153227 4.889462 4.585717 3.632458 37 H 6.012593 7.037008 5.830489 5.131420 4.330383 38 C 4.802907 5.888844 4.932881 4.372259 3.302511 39 H 4.724259 5.609495 5.312215 4.005140 2.954670 40 H 5.542326 6.656753 5.210006 5.305230 4.452657 21 22 23 24 25 21 H 0.000000 22 C 2.146850 0.000000 23 H 2.461905 1.121602 0.000000 24 H 3.077378 1.122366 1.806605 0.000000 25 C 2.775899 1.503217 2.153712 2.153989 0.000000 26 H 2.417793 2.161504 2.727415 3.045545 1.122226 27 H 3.522026 2.136682 2.266795 2.708747 1.122472 28 C 3.921601 2.568707 3.439871 2.625984 1.525106 29 H 4.558752 3.467120 4.210750 3.688534 2.106987 30 H 4.663756 2.896251 3.628919 2.569770 2.178128 31 C 3.684259 2.803536 3.904013 2.711972 2.401966 32 C 3.832069 3.729378 4.809214 3.899792 3.243834 33 C 4.976263 4.029562 5.119561 3.623771 3.749733 34 C 4.232558 4.553128 5.619265 4.643160 4.463599 35 H 4.390637 4.399209 5.411624 4.698322 3.590397 36 C 5.434406 4.855160 5.942865 4.392341 4.932925 37 H 5.888165 4.825040 5.874931 4.405601 4.307028 38 C 5.039618 5.031723 6.110613 4.820700 5.161927 39 H 4.181212 4.988400 5.970683 5.259395 4.935377 40 H 6.243583 5.488014 6.523011 4.844601 5.693110 26 27 28 29 30 26 H 0.000000 27 H 1.804276 0.000000 28 C 2.155569 2.146190 0.000000 29 H 2.363548 2.403343 1.124755 0.000000 30 H 3.089745 2.439281 1.123899 1.816846 0.000000 31 C 2.727792 3.388027 1.550976 2.348431 2.202141 32 C 3.058907 4.281375 2.613514 2.974408 3.491461 33 C 4.148640 4.632322 2.593506 3.228148 2.800303 34 C 4.238726 5.564962 4.001959 4.478948 4.766328 35 H 3.198740 4.497905 2.901863 2.840174 3.865312 36 C 5.228641 5.919422 4.033167 4.730467 4.256610 37 H 4.718583 5.042585 2.911246 3.254297 2.955696 38 C 5.190666 6.247128 4.531871 5.165981 5.031103 39 H 4.496637 6.031659 4.721599 5.117887 5.594458 40 H 6.118640 6.615771 4.757274 5.503633 4.761027 31 32 33 34 35 31 C 0.000000 32 C 1.427635 0.000000 33 C 1.437317 2.028245 0.000000 34 C 2.569365 1.513035 2.666105 0.000000 35 H 2.197168 1.077685 2.724083 2.196813 0.000000 36 C 2.608044 2.671705 1.578042 2.334844 3.500150 37 H 2.213747 2.675176 1.076143 3.424451 3.022863 38 C 2.986131 2.454086 2.490567 1.368808 3.259320 39 H 3.414190 2.226638 3.717993 1.073546 2.638956 40 H 3.459201 3.723136 2.288109 3.352665 4.536452 36 37 38 39 40 36 C 0.000000 37 H 2.246008 0.000000 38 C 1.371770 3.247707 0.000000 39 H 3.347036 4.457210 2.171617 0.000000 40 H 1.071735 2.723135 2.186890 4.313421 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7100566 0.4695416 0.3182106 Leave Link 202 at Thu May 7 16:42:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 16:42:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 554.327961364 ECS= 6.482397398 EG= 0.725698824 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.536057585 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 648.9759090932 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 Leave Link 301 at Thu May 7 16:42:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 16:42:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:42:54 2009, MaxMem= 157286400 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 Thu May 7 16:42:56 2009, MaxMem= 157286400 cpu: 0.2 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.168944933755142 DIIS: error= 4.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.168944933755142 IErMin= 1 ErrMin= 4.04D-03 ErrMax= 4.04D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.35D-04 MaxDP=9.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.163655850467308 Delta-E= -0.005289083288 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.163655850467308 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 1.88D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: -0.537D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.527D+00 0.153D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.84D-04 MaxDP=7.93D-03 DE=-5.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.162408787287632 Delta-E= -0.001247063180 Rises=F Damp=F DIIS: error= 4.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.162408787287632 IErMin= 3 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: 0.223D+00-0.770D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.222D+00-0.766D+00 0.154D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.43D-03 DE=-1.25D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.162333686626766 Delta-E= -0.000075100661 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.162333686626766 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 9.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.102D+00 0.365D+00-0.853D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D+00 0.364D+00-0.852D+00 0.159D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=5.86D-04 DE=-7.51D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.162327872176547 Delta-E= -0.000005814450 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.162327872176547 IErMin= 5 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 5.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01-0.760D-01 0.203D+00-0.649D+00 0.150D+01 Coeff: 0.203D-01-0.760D-01 0.203D+00-0.649D+00 0.150D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.79D-04 DE=-5.81D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.162326225955781 Delta-E= -0.000001646221 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.162326225955781 IErMin= 6 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 9.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02 0.144D-01-0.408D-01 0.212D+00-0.100D+01 0.182D+01 Coeff: -0.377D-02 0.144D-01-0.408D-01 0.212D+00-0.100D+01 0.182D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=3.84D-04 DE=-1.65D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.162325175897422 Delta-E= -0.000001050058 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.162325175897422 IErMin= 7 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.133D-01-0.331D-01 0.103D+00-0.238D+00-0.422D+00 Coeff-Com: 0.158D+01 Coeff: -0.358D-02 0.133D-01-0.331D-01 0.103D+00-0.238D+00-0.422D+00 Coeff: 0.158D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.52D-04 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.162324500115801 Delta-E= -0.000000675782 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.162324500115801 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02 0.937D-02-0.222D-01 0.517D-01-0.583D-01-0.159D+00 Coeff-Com: -0.289D+00 0.147D+01 Coeff: -0.265D-02 0.937D-02-0.222D-01 0.517D-01-0.583D-01-0.159D+00 Coeff: -0.289D+00 0.147D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.98D-04 DE=-6.76D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.162324109181895 Delta-E= -0.000000390934 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.162324109181895 IErMin= 9 ErrMin= 8.63D-06 ErrMax= 8.63D-06 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-04 0.316D-03-0.537D-03 0.603D-02-0.215D-01 0.123D+00 Coeff-Com: -0.461D+00-0.905D-01 0.144D+01 Coeff: -0.964D-04 0.316D-03-0.537D-03 0.603D-02-0.215D-01 0.123D+00 Coeff: -0.461D+00-0.905D-01 0.144D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.49D-04 DE=-3.91D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.162323895611053 Delta-E= -0.000000213571 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.162323895611053 IErMin=10 ErrMin= 5.10D-06 ErrMax= 5.10D-06 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 8.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-03-0.241D-02 0.419D-02 0.883D-03-0.314D-01 0.128D+00 Coeff-Com: -0.110D+00-0.320D+00 0.216D-01 0.131D+01 Coeff: 0.745D-03-0.241D-02 0.419D-02 0.883D-03-0.314D-01 0.128D+00 Coeff: -0.110D+00-0.320D+00 0.216D-01 0.131D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.67D-04 DE=-2.14D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.162323813100102 Delta-E= -0.000000082511 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.162323813100102 IErMin=11 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-03-0.306D-02 0.658D-02-0.932D-02-0.359D-02 0.623D-01 Coeff-Com: -0.247D-01-0.417D-01-0.283D+00 0.139D-01 0.128D+01 Coeff: 0.881D-03-0.306D-02 0.658D-02-0.932D-02-0.359D-02 0.623D-01 Coeff: -0.247D-01-0.417D-01-0.283D+00 0.139D-01 0.128D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.08D-04 DE=-8.25D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.162323787802052 Delta-E= -0.000000025298 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.162323787802052 IErMin=12 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 4.65D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.934D-03 0.222D-02-0.259D-02-0.670D-02 0.192D-01 Coeff-Com: 0.127D-01-0.140D-01-0.428D-02-0.201D+00 0.280D-02 0.119D+01 Coeff: 0.261D-03-0.934D-03 0.222D-02-0.259D-02-0.670D-02 0.192D-01 Coeff: 0.127D-01-0.140D-01-0.428D-02-0.201D+00 0.280D-02 0.119D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=4.05D-05 DE=-2.53D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.162323783488432 Delta-E= -0.000000004314 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.162323783488432 IErMin=13 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 4.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.436D-03 0.103D-02-0.222D-02 0.148D-02 0.536D-04 Coeff-Com: -0.282D-03 0.983D-02-0.154D-02 0.222D-01-0.112D+00-0.164D+00 Coeff-Com: 0.125D+01 Coeff: 0.120D-03-0.436D-03 0.103D-02-0.222D-02 0.148D-02 0.536D-04 Coeff: -0.282D-03 0.983D-02-0.154D-02 0.222D-01-0.112D+00-0.164D+00 Coeff: 0.125D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=9.76D-06 DE=-4.31D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.162323782974113 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.162323782974113 IErMin=14 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 8.66D-12 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04 0.974D-04-0.275D-03 0.108D-02-0.259D-02 0.211D-03 Coeff-Com: 0.206D-02 0.434D-03 0.277D-02-0.659D-02 0.226D-01-0.122D-02 Coeff-Com: -0.367D+00 0.135D+01 Coeff: -0.259D-04 0.974D-04-0.275D-03 0.108D-02-0.259D-02 0.211D-03 Coeff: 0.206D-02 0.434D-03 0.277D-02-0.659D-02 0.226D-01-0.122D-02 Coeff: -0.367D+00 0.135D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=3.06D-06 DE=-5.14D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.162323782907720 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.162323782907720 IErMin=15 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 8.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.606D-04 0.154D-03-0.471D-03 0.107D-02-0.602D-03 Coeff-Com: -0.611D-03 0.539D-03-0.627D-03 0.263D-02-0.103D-01-0.230D-04 Coeff-Com: 0.121D+00-0.698D+00 0.159D+01 Coeff: 0.165D-04-0.606D-04 0.154D-03-0.471D-03 0.107D-02-0.602D-03 Coeff: -0.611D-03 0.539D-03-0.627D-03 0.263D-02-0.103D-01-0.230D-04 Coeff: 0.121D+00-0.698D+00 0.159D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=1.65D-06 DE=-6.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.162323782893623 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.162323782893623 IErMin=16 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-05-0.179D-04 0.444D-04-0.700D-04 0.857D-04-0.125D-03 Coeff-Com: 0.926D-04-0.528D-04 0.988D-04-0.106D-02 0.322D-02-0.537D-03 Coeff-Com: -0.424D-01 0.266D+00-0.871D+00 0.165D+01 Coeff: 0.478D-05-0.179D-04 0.444D-04-0.700D-04 0.857D-04-0.125D-03 Coeff: 0.926D-04-0.528D-04 0.988D-04-0.106D-02 0.322D-02-0.537D-03 Coeff: -0.424D-01 0.266D+00-0.871D+00 0.165D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=7.63D-07 DE=-1.41D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.162323782890212 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.162323782890212 IErMin=17 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 1.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.99D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.99D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.224D-06-0.167D-04 0.635D-04-0.519D-04 0.621D-04-0.994D-04 Coeff-Com: -0.131D-03 0.154D-03-0.403D-03 0.402D-03 0.570D-02-0.366D-01 Coeff-Com: 0.164D+00-0.564D+00 0.143D+01 Coeff: 0.224D-06-0.167D-04 0.635D-04-0.519D-04 0.621D-04-0.994D-04 Coeff: -0.131D-03 0.154D-03-0.403D-03 0.402D-03 0.570D-02-0.366D-01 Coeff: 0.164D+00-0.564D+00 0.143D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=2.23D-07 DE=-3.41D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.162323782888961 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.14D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.162323782888961 IErMin=16 ErrMin= 6.14D-09 ErrMax= 6.14D-09 EMaxC= 1.00D-01 BMatC= 2.86D-15 BMatP= 1.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.87D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.212D-05 0.172D-04-0.296D-04 0.640D-05 0.345D-05-0.746D-05 Coeff-Com: 0.216D-04-0.108D-03 0.969D-05 0.835D-03-0.550D-02 0.174D-01 Coeff-Com: -0.161D-01-0.335D+00 0.134D+01 Coeff: -0.212D-05 0.172D-04-0.296D-04 0.640D-05 0.345D-05-0.746D-05 Coeff: 0.216D-04-0.108D-03 0.969D-05 0.835D-03-0.550D-02 0.174D-01 Coeff: -0.161D-01-0.335D+00 0.134D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=8.93D-08 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=6.21D-09 MaxDP=8.93D-08 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.162323782889 A.U. after 19 cycles Convg = 0.6213D-08 -V/T = 1.0011 KE=-1.435540475413D+02 PE=-1.095086840535D+03 EE= 5.898273027655D+02 Leave Link 502 at Thu May 7 16:42:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu May 7 16:42:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 16:42:59 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.3093230554 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 16:43:01 2009, MaxMem= 157286400 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. The smallest eigenvalue of the overlap matrix is 1.865D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 16:43:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 16:43:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= 3.05D+03 ExpMxC= 4.57D+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= -230.879788887958 Leave Link 401 at Thu May 7 16:43:04 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 16:43:08 2009, MaxMem= 157286400 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000560 CU -0.000990 UV -0.000727 TOTAL -230.544170 ITN= 1 MaxIt= 64 E= -230.5418927413 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5443888135 DE=-2.50D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5447931586 DE=-4.04D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5448354727 DE=-4.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5448252402 DE= 1.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5448123180 DE= 1.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5448042217 DE= 8.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5447989761 DE= 5.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5447961251 DE= 2.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5447945068 DE= 1.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5447936940 DE= 8.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5447932882 DE= 4.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5447931172 DE= 1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5447930588 DE= 5.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5447930571 DE= 1.74D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5536391423 ( 2) 0.8198158 ( 5)-0.2574508 ( 8)-0.2559532 ( 3)-0.1812396 ( 79)-0.1492768 ( 24)-0.1486513 ( 51)-0.1481213 ( 35)-0.1240419 ( 61)-0.1110129 ( 90)-0.0933823 ( 28) 0.0888649 ( 38) 0.0624789 ( 16) 0.0608660 ( 7)-0.0597227 ( 107) 0.0567332 ( 63)-0.0548483 ( 59) 0.0527227 ( 46)-0.0524152 ( 29) 0.0461828 ( 36) 0.0410009 ( 14) 0.0401554 ( 42)-0.0396682 ( 47) 0.0378155 ( 112) 0.0356019 ( 150)-0.0349003 ( 53)-0.0331310 ( 37)-0.0320377 ( 43)-0.0313307 ( 55)-0.0308733 ( 125) 0.0305551 ( 126)-0.0291151 ( 4)-0.0273037 ( 105) 0.0271326 ( 134)-0.0256272 ( 58) 0.0236759 ( 174) 0.0224549 ( 120)-0.0219962 ( 170)-0.0207919 ( 128)-0.0207475 ( 44) 0.0205270 ( 62)-0.0202527 ( 64)-0.0189541 ( 52)-0.0189227 ( 132) 0.0184065 ( 110) 0.0182742 ( 153) 0.0179244 ( 48)-0.0177273 ( 26) 0.0172127 ( 129) 0.0170632 ( 23) 0.0168055 ( ( 2) EIGENVALUE -230.5447930779 ( 3) 0.7859453 ( 26)-0.2593704 ( 29)-0.2275770 ( 7) 0.2208048 ( 14)-0.2126448 ( 12) 0.2105597 ( 2) 0.1808472 ( 55) 0.1265772 ( 5)-0.0836136 ( 110)-0.0797916 ( 44)-0.0763227 ( 60) 0.0708322 ( 57)-0.0682339 ( 13) 0.0657942 ( 34)-0.0593732 ( 66)-0.0571080 ( 21) 0.0521090 ( 75) 0.0474256 ( 40)-0.0468001 ( 88)-0.0431540 ( 119) 0.0427759 ( 124) 0.0373928 ( 24)-0.0360790 ( 50) 0.0348895 ( 79)-0.0337552 ( 157)-0.0335249 ( 61)-0.0328922 ( 130)-0.0312790 ( 146) 0.0312482 ( 98)-0.0303322 ( 103) 0.0290723 ( 74)-0.0287433 ( 22)-0.0278363 ( 85) 0.0275451 ( 158) 0.0250717 ( 97) 0.0243796 ( 108) 0.0240858 ( 122)-0.0224700 ( 72)-0.0223680 ( 92)-0.0220210 ( 141) 0.0219320 ( 90)-0.0211025 ( 100)-0.0208639 ( 28) 0.0208033 ( 67)-0.0193846 ( 30)-0.0184916 ( 10) 0.0180447 ( 143) 0.0177319 ( 117) 0.0176828 ( 27)-0.0176639 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172152D+01 2 -0.121612D-01 0.192945D+01 3 -0.397003D+00 0.280694D-01 0.317836D+00 4 0.305244D-01 0.104740D-01 0.371140D+00 0.166383D+01 5 -0.996922D-01 -0.161722D-01 0.123099D+00 0.388483D+00 0.292730D+00 6 0.408316D-01 -0.602175D-03 0.313940D-01 0.227173D-01 0.115379D-02 6 6 0.746313D-01 Density Matrix for State 1 1 2 3 4 5 1 0.178431D+01 2 0.121617D-01 0.191500D+01 3 0.397005D+00 -0.280698D-01 0.995153D+00 4 -0.305236D-01 -0.104734D-01 -0.371145D+00 0.987475D+00 5 0.996894D-01 0.161743D-01 -0.123099D+00 -0.388484D+00 0.231004D+00 6 -0.408294D-01 0.602173D-03 -0.313941D-01 -0.227175D-01 -0.115378D-02 6 6 0.870579D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.175292D+01 2 0.214672D-06 0.192223D+01 3 0.113573D-05 -0.164751D-06 0.656494D+00 4 0.413689D-06 0.310689D-06 -0.245277D-05 0.132565D+01 5 -0.138722D-05 0.104534D-05 0.246612D-06 -0.491841D-06 0.261867D+00 6 0.110839D-05 -0.133546D-08 -0.451856D-07 -0.855740D-07 0.647718D-08 6 6 0.808446D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2